Entering Link 1 = C:\G09W\l1.exe PID= 3512. 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 03-Dec-2012 ****************************************** %chk=KM_BO_REOP.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.06978 1.20656 0.17878 H -1.09534 1.28066 1.25015 H -1.27595 2.12433 -0.33941 C 1.07048 1.20622 0.17791 H 1.27671 2.12338 -0.34135 H 1.09678 1.28141 1.24919 C -1.38981 0.00052 -0.41382 H -1.56706 0.00097 -1.47549 C 1.38974 -0.00047 -0.41386 H 1.567 -0.00093 -1.47552 C -1.07024 -1.20624 0.17791 H -1.09704 -1.2815 1.24919 H -1.27668 -2.12335 -0.34136 C 1.06958 -1.20658 0.17875 H 1.27596 -2.12427 -0.33951 H 1.09583 -1.28076 1.25012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1403 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.5724 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.4177 calculate D2E/DX2 analytically ! ! R6 R(1,7) 1.3814 calculate D2E/DX2 analytically ! ! R7 R(2,4) 2.4179 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.5722 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.3814 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0764 calculate D2E/DX2 analytically ! ! R13 R(7,9) 2.7796 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) 1.3814 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R19 R(11,14) 2.1398 calculate D2E/DX2 analytically ! ! R20 R(11,15) 2.572 calculate D2E/DX2 analytically ! ! R21 R(11,16) 2.4181 calculate D2E/DX2 analytically ! ! R22 R(12,14) 2.4178 calculate D2E/DX2 analytically ! ! R23 R(13,14) 2.5721 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.69 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 101.4659 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 65.0159 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 118.8531 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 76.8781 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 111.0515 calculate D2E/DX2 analytically ! ! A7 A(3,1,7) 119.6471 calculate D2E/DX2 analytically ! ! A8 A(4,1,7) 103.378 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 42.3588 calculate D2E/DX2 analytically ! ! A10 A(5,1,7) 115.8345 calculate D2E/DX2 analytically ! ! A11 A(6,1,7) 115.1242 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 103.3811 calculate D2E/DX2 analytically ! ! A13 A(2,4,3) 42.3595 calculate D2E/DX2 analytically ! ! A14 A(2,4,5) 111.1093 calculate D2E/DX2 analytically ! ! A15 A(2,4,6) 65.0093 calculate D2E/DX2 analytically ! ! A16 A(2,4,9) 115.0807 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 76.8857 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 101.4151 calculate D2E/DX2 analytically ! ! A19 A(3,4,9) 115.8787 calculate D2E/DX2 analytically ! ! A20 A(5,4,6) 114.69 calculate D2E/DX2 analytically ! ! A21 A(5,4,9) 119.6366 calculate D2E/DX2 analytically ! ! A22 A(6,4,9) 118.8614 calculate D2E/DX2 analytically ! ! A23 A(1,7,8) 117.4471 calculate D2E/DX2 analytically ! ! A24 A(1,7,9) 76.6222 calculate D2E/DX2 analytically ! ! A25 A(1,7,11) 121.6889 calculate D2E/DX2 analytically ! ! A26 A(8,7,9) 99.4777 calculate D2E/DX2 analytically ! ! A27 A(8,7,11) 117.4478 calculate D2E/DX2 analytically ! ! A28 A(9,7,11) 76.607 calculate D2E/DX2 analytically ! ! A29 A(4,9,7) 76.6187 calculate D2E/DX2 analytically ! ! A30 A(4,9,10) 117.4502 calculate D2E/DX2 analytically ! ! A31 A(4,9,14) 121.691 calculate D2E/DX2 analytically ! ! A32 A(7,9,10) 99.4798 calculate D2E/DX2 analytically ! ! A33 A(7,9,14) 76.6176 calculate D2E/DX2 analytically ! ! A34 A(10,9,14) 117.4459 calculate D2E/DX2 analytically ! ! A35 A(7,11,12) 118.8531 calculate D2E/DX2 analytically ! ! A36 A(7,11,13) 119.6294 calculate D2E/DX2 analytically ! ! A37 A(7,11,14) 103.3934 calculate D2E/DX2 analytically ! ! A38 A(7,11,15) 115.8894 calculate D2E/DX2 analytically ! ! A39 A(7,11,16) 115.0917 calculate D2E/DX2 analytically ! ! A40 A(12,11,13) 114.6802 calculate D2E/DX2 analytically ! ! A41 A(12,11,15) 101.4414 calculate D2E/DX2 analytically ! ! A42 A(12,11,16) 65.0388 calculate D2E/DX2 analytically ! ! A43 A(13,11,15) 76.8951 calculate D2E/DX2 analytically ! ! A44 A(13,11,16) 111.1166 calculate D2E/DX2 analytically ! ! A45 A(15,11,16) 42.3587 calculate D2E/DX2 analytically ! ! A46 A(9,14,11) 103.382 calculate D2E/DX2 analytically ! ! A47 A(9,14,12) 115.1287 calculate D2E/DX2 analytically ! ! A48 A(9,14,13) 115.8389 calculate D2E/DX2 analytically ! ! A49 A(9,14,15) 119.6369 calculate D2E/DX2 analytically ! ! A50 A(9,14,16) 118.8458 calculate D2E/DX2 analytically ! ! A51 A(12,14,13) 42.3588 calculate D2E/DX2 analytically ! ! A52 A(12,14,15) 111.0625 calculate D2E/DX2 analytically ! ! A53 A(12,14,16) 65.0525 calculate D2E/DX2 analytically ! ! A54 A(13,14,15) 76.8881 calculate D2E/DX2 analytically ! ! A55 A(13,14,16) 101.4985 calculate D2E/DX2 analytically ! ! A56 A(15,14,16) 114.682 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,9) -0.052 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) 166.9976 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,9) -99.1491 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,11) -34.4026 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,8) 17.4173 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,9) 111.2706 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,11) 176.0171 calculate D2E/DX2 analytically ! ! D8 D(4,1,7,8) -93.8274 calculate D2E/DX2 analytically ! ! D9 D(4,1,7,9) 0.0258 calculate D2E/DX2 analytically ! ! D10 D(4,1,7,11) 64.7723 calculate D2E/DX2 analytically ! ! D11 D(5,1,7,8) -71.7428 calculate D2E/DX2 analytically ! ! D12 D(5,1,7,9) 22.1105 calculate D2E/DX2 analytically ! ! D13 D(5,1,7,11) 86.857 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,8) -118.9197 calculate D2E/DX2 analytically ! ! D15 D(6,1,7,9) -25.0664 calculate D2E/DX2 analytically ! ! D16 D(6,1,7,11) 39.6801 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,7) 0.0258 calculate D2E/DX2 analytically ! ! D18 D(1,4,9,10) 93.8791 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,14) -64.7305 calculate D2E/DX2 analytically ! ! D20 D(2,4,9,7) 25.1371 calculate D2E/DX2 analytically ! ! D21 D(2,4,9,10) 118.9903 calculate D2E/DX2 analytically ! ! D22 D(2,4,9,14) -39.6192 calculate D2E/DX2 analytically ! ! D23 D(3,4,9,7) -22.0391 calculate D2E/DX2 analytically ! ! D24 D(3,4,9,10) 71.8141 calculate D2E/DX2 analytically ! ! D25 D(3,4,9,14) -86.7955 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,7) -111.2287 calculate D2E/DX2 analytically ! ! D27 D(5,4,9,10) -17.3755 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,14) -175.985 calculate D2E/DX2 analytically ! ! D29 D(6,4,9,7) 99.1955 calculate D2E/DX2 analytically ! ! D30 D(6,4,9,10) -166.9512 calculate D2E/DX2 analytically ! ! D31 D(6,4,9,14) 34.4392 calculate D2E/DX2 analytically ! ! D32 D(1,7,9,4) -0.04 calculate D2E/DX2 analytically ! ! D33 D(1,7,9,10) -116.1872 calculate D2E/DX2 analytically ! ! D34 D(1,7,9,14) 127.67 calculate D2E/DX2 analytically ! ! D35 D(8,7,9,4) 116.1046 calculate D2E/DX2 analytically ! ! D36 D(8,7,9,10) -0.0426 calculate D2E/DX2 analytically ! ! D37 D(8,7,9,14) -116.1854 calculate D2E/DX2 analytically ! ! D38 D(11,7,9,4) -127.7511 calculate D2E/DX2 analytically ! ! D39 D(11,7,9,10) 116.1017 calculate D2E/DX2 analytically ! ! D40 D(11,7,9,14) -0.0411 calculate D2E/DX2 analytically ! ! D41 D(1,7,11,12) 34.4787 calculate D2E/DX2 analytically ! ! D42 D(1,7,11,13) -176.0006 calculate D2E/DX2 analytically ! ! D43 D(1,7,11,14) -64.7276 calculate D2E/DX2 analytically ! ! D44 D(1,7,11,15) -86.7969 calculate D2E/DX2 analytically ! ! D45 D(1,7,11,16) -39.617 calculate D2E/DX2 analytically ! ! D46 D(8,7,11,12) -166.9217 calculate D2E/DX2 analytically ! ! D47 D(8,7,11,13) -17.401 calculate D2E/DX2 analytically ! ! D48 D(8,7,11,14) 93.872 calculate D2E/DX2 analytically ! ! D49 D(8,7,11,15) 71.8028 calculate D2E/DX2 analytically ! ! D50 D(8,7,11,16) 118.9827 calculate D2E/DX2 analytically ! ! D51 D(9,7,11,12) 99.2329 calculate D2E/DX2 analytically ! ! D52 D(9,7,11,13) -111.2464 calculate D2E/DX2 analytically ! ! D53 D(9,7,11,14) 0.0265 calculate D2E/DX2 analytically ! ! D54 D(9,7,11,15) -22.0427 calculate D2E/DX2 analytically ! ! D55 D(9,7,11,16) 25.1372 calculate D2E/DX2 analytically ! ! D56 D(4,9,14,11) 64.7834 calculate D2E/DX2 analytically ! ! D57 D(4,9,14,12) 39.6915 calculate D2E/DX2 analytically ! ! D58 D(4,9,14,13) 86.8702 calculate D2E/DX2 analytically ! ! D59 D(4,9,14,15) 176.0404 calculate D2E/DX2 analytically ! ! D60 D(4,9,14,16) -34.4344 calculate D2E/DX2 analytically ! ! D61 D(7,9,14,11) 0.0265 calculate D2E/DX2 analytically ! ! D62 D(7,9,14,12) -25.0654 calculate D2E/DX2 analytically ! ! D63 D(7,9,14,13) 22.1133 calculate D2E/DX2 analytically ! ! D64 D(7,9,14,15) 111.2835 calculate D2E/DX2 analytically ! ! D65 D(7,9,14,16) -99.1912 calculate D2E/DX2 analytically ! ! D66 D(10,9,14,11) -93.827 calculate D2E/DX2 analytically ! ! D67 D(10,9,14,12) -118.919 calculate D2E/DX2 analytically ! ! D68 D(10,9,14,13) -71.7402 calculate D2E/DX2 analytically ! ! D69 D(10,9,14,15) 17.43 calculate D2E/DX2 analytically ! ! D70 D(10,9,14,16) 166.9552 calculate D2E/DX2 analytically ! ! D71 D(7,11,14,9) -0.0534 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 -1.069776 1.206558 0.178776 2 1 0 -1.095342 1.280657 1.250152 3 1 0 -1.275952 2.124331 -0.339409 4 6 0 1.070476 1.206222 0.177911 5 1 0 1.276706 2.123375 -0.341353 6 1 0 1.096776 1.281411 1.249190 7 6 0 -1.389814 0.000515 -0.413824 8 1 0 -1.567064 0.000967 -1.475485 9 6 0 1.389736 -0.000468 -0.413857 10 1 0 1.566999 -0.000931 -1.475518 11 6 0 -1.070240 -1.206236 0.177906 12 1 0 -1.097037 -1.281495 1.249190 13 1 0 -1.276675 -2.123349 -0.341357 14 6 0 1.069583 -1.206580 0.178752 15 1 0 1.275963 -2.124271 -0.339513 16 1 0 1.095834 -1.280764 1.250122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.073933 1.808621 0.000000 4 C 2.140252 2.417852 2.572211 0.000000 5 H 2.572366 2.978200 2.552659 1.073935 0.000000 6 H 2.417713 2.192118 2.977247 1.074236 1.808620 7 C 1.381354 2.119975 2.128167 2.803017 3.409122 8 H 2.106496 3.047823 2.425714 3.338110 3.725305 9 C 2.803092 3.253586 3.409722 1.381382 2.128084 10 H 3.338757 4.019926 3.726909 2.106557 2.425547 11 C 2.412794 2.708317 3.376775 3.225309 4.106592 12 H 2.708678 2.562153 3.762354 3.469076 4.444955 13 H 3.376629 3.762053 4.247681 4.106678 4.955242 14 C 3.224917 3.467152 4.106701 2.412802 3.376686 15 H 4.106767 4.443383 4.956096 3.376705 4.247646 16 H 3.467624 3.370776 4.443720 2.708390 3.762136 6 7 8 9 10 6 H 0.000000 7 C 3.254142 0.000000 8 H 4.019880 1.076356 0.000000 9 C 2.120086 2.779550 3.141611 0.000000 10 H 3.047875 3.141646 3.134064 1.076358 0.000000 11 C 3.468717 1.381492 2.106626 2.802774 3.337904 12 H 3.373619 2.120114 3.047866 3.254350 4.020070 13 H 4.444716 2.128110 2.425550 3.409051 3.725246 14 C 2.708630 2.803009 3.338649 1.381445 2.106566 15 H 3.762281 3.409781 3.726912 2.128147 2.425651 16 H 2.562175 3.254049 4.020298 2.119991 3.047800 11 12 13 14 15 11 C 0.000000 12 H 1.074259 0.000000 13 H 1.073939 1.808543 0.000000 14 C 2.139823 2.417787 2.572140 0.000000 15 H 2.571999 2.977478 2.552639 1.073940 0.000000 16 H 2.418073 2.192871 2.978515 1.074256 1.808560 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 1.069775 -1.206559 0.178776 2 1 0 1.095340 -1.280658 1.250152 3 1 0 1.275950 -2.124333 -0.339409 4 6 0 -1.070477 -1.206221 0.177911 5 1 0 -1.276708 -2.123374 -0.341353 6 1 0 -1.096778 -1.281410 1.249190 7 6 0 1.389814 -0.000517 -0.413824 8 1 0 1.567064 -0.000969 -1.475485 9 6 0 -1.389736 0.000470 -0.413857 10 1 0 -1.566999 0.000933 -1.475518 11 6 0 1.070241 1.206235 0.177906 12 1 0 1.097038 1.281494 1.249190 13 1 0 1.276677 2.123347 -0.341357 14 6 0 -1.069582 1.206581 0.178752 15 1 0 -1.275961 2.124272 -0.339513 16 1 0 -1.095833 1.280765 1.250122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349371 3.7586944 2.3801270 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 228.8317083639 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 6 forward-backward iterations DSYEVD returned Info= 9323 IAlg= 4 N= 110 NDim= 110 NE2= 134034 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540471006 A.U. after 12 cycles Convg = 0.8498D-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 1.68D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.68D-07 8.36D-05. 12 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 1.90D-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 -- -10.17906 -10.17905 -10.17904 -10.17903 -10.16593 Alpha occ. eigenvalues -- -10.16590 -0.80359 -0.75961 -0.69098 -0.63896 Alpha occ. eigenvalues -- -0.56782 -0.52634 -0.48257 -0.45115 -0.43955 Alpha occ. eigenvalues -- -0.39944 -0.38163 -0.37375 -0.35303 -0.34428 Alpha occ. eigenvalues -- -0.33460 -0.23464 -0.20693 Alpha virt. eigenvalues -- 0.00096 0.02219 0.09752 0.11805 0.13196 Alpha virt. eigenvalues -- 0.14514 0.14698 0.17900 0.18953 0.19805 Alpha virt. eigenvalues -- 0.20295 0.23939 0.24198 0.26939 0.33065 Alpha virt. eigenvalues -- 0.36953 0.41464 0.48179 0.50548 0.54230 Alpha virt. eigenvalues -- 0.55707 0.55980 0.57932 0.61234 0.62068 Alpha virt. eigenvalues -- 0.64047 0.64996 0.67851 0.72205 0.74154 Alpha virt. eigenvalues -- 0.78731 0.80569 0.84657 0.86294 0.88312 Alpha virt. eigenvalues -- 0.88545 0.89227 0.90477 0.91756 0.93642 Alpha virt. eigenvalues -- 0.95239 0.96983 0.99361 1.02544 1.13152 Alpha virt. eigenvalues -- 1.15349 1.22148 1.24553 1.29281 1.42462 Alpha virt. eigenvalues -- 1.52182 1.55520 1.56344 1.63377 1.66399 Alpha virt. eigenvalues -- 1.73486 1.77618 1.82359 1.86831 1.91861 Alpha virt. eigenvalues -- 1.97182 2.03281 2.05896 2.07547 2.10060 Alpha virt. eigenvalues -- 2.10202 2.17879 2.19780 2.27056 2.27208 Alpha virt. eigenvalues -- 2.32442 2.33692 2.38866 2.52130 2.53126 Alpha virt. eigenvalues -- 2.59516 2.61014 2.77418 2.82976 2.87293 Alpha virt. eigenvalues -- 2.92566 4.14231 4.27745 4.31844 4.40357 Alpha virt. eigenvalues -- 4.43181 4.54729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096423 0.372691 0.366584 0.108711 -0.008841 -0.014684 2 H 0.372691 0.574921 -0.042048 -0.014686 0.001114 -0.005135 3 H 0.366584 -0.042048 0.567288 -0.008853 -0.002164 0.001112 4 C 0.108711 -0.014686 -0.008853 5.096524 0.366580 0.372692 5 H -0.008841 0.001114 -0.002164 0.366580 0.567303 -0.042047 6 H -0.014684 -0.005135 0.001112 0.372692 -0.042047 0.574875 7 C 0.576042 -0.035296 -0.025939 -0.029049 0.000406 -0.001677 8 H -0.056225 0.006189 -0.007528 0.000433 0.000078 -0.000072 9 C -0.029070 -0.001682 0.000408 0.576007 -0.025943 -0.035275 10 H 0.000435 -0.000072 0.000077 -0.056217 -0.007531 0.006187 11 C -0.041932 -0.009740 0.005721 -0.025133 0.000256 0.001408 12 H -0.009741 0.005327 -0.000054 0.001407 -0.000011 -0.000225 13 H 0.005721 -0.000054 -0.000240 0.000257 -0.000002 -0.000011 14 C -0.025115 0.001412 0.000256 -0.041933 0.005721 -0.009741 15 H 0.000257 -0.000011 -0.000002 0.005722 -0.000240 -0.000054 16 H 0.001410 -0.000226 -0.000011 -0.009739 -0.000054 0.005327 7 8 9 10 11 12 1 C 0.576042 -0.056225 -0.029070 0.000435 -0.041932 -0.009741 2 H -0.035296 0.006189 -0.001682 -0.000072 -0.009740 0.005327 3 H -0.025939 -0.007528 0.000408 0.000077 0.005721 -0.000054 4 C -0.029049 0.000433 0.576007 -0.056217 -0.025133 0.001407 5 H 0.000406 0.000078 -0.025943 -0.007531 0.000256 -0.000011 6 H -0.001677 -0.000072 -0.035275 0.006187 0.001408 -0.000225 7 C 4.717967 0.380617 -0.050077 -0.001401 0.575783 -0.035269 8 H 0.380617 0.619707 -0.001402 -0.000457 -0.056226 0.006186 9 C -0.050077 -0.001402 4.717947 0.380615 -0.029069 -0.001675 10 H -0.001401 -0.000457 0.380615 0.619702 0.000435 -0.000072 11 C 0.575783 -0.056226 -0.029069 0.000435 5.096545 0.372680 12 H -0.035269 0.006186 -0.001675 -0.000072 0.372680 0.574870 13 H -0.025948 -0.007530 0.000406 0.000077 0.366577 -0.042043 14 C -0.029090 0.000438 0.575825 -0.056233 0.108969 -0.014686 15 H 0.000408 0.000077 -0.025944 -0.007528 -0.008873 0.001113 16 H -0.001678 -0.000072 -0.035292 0.006189 -0.014686 -0.005133 13 14 15 16 1 C 0.005721 -0.025115 0.000257 0.001410 2 H -0.000054 0.001412 -0.000011 -0.000226 3 H -0.000240 0.000256 -0.000002 -0.000011 4 C 0.000257 -0.041933 0.005722 -0.009739 5 H -0.000002 0.005721 -0.000240 -0.000054 6 H -0.000011 -0.009741 -0.000054 0.005327 7 C -0.025948 -0.029090 0.000408 -0.001678 8 H -0.007530 0.000438 0.000077 -0.000072 9 C 0.000406 0.575825 -0.025944 -0.035292 10 H 0.000077 -0.056233 -0.007528 0.006189 11 C 0.366577 0.108969 -0.008873 -0.014686 12 H -0.042043 -0.014686 0.001113 -0.005133 13 H 0.567327 -0.008863 -0.002165 0.001115 14 C -0.008863 5.096453 0.366581 0.372684 15 H -0.002165 0.366581 0.567310 -0.042042 16 H 0.001115 0.372684 -0.042042 0.574909 Mulliken atomic charges: 1 1 C -0.342666 2 H 0.147294 3 H 0.145392 4 C -0.342720 5 H 0.145376 6 H 0.147321 7 C -0.015798 8 H 0.115788 9 C -0.015777 10 H 0.115792 11 C -0.342714 12 H 0.147327 13 H 0.145375 14 C -0.342678 15 H 0.145390 16 H 0.147300 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049980 4 C -0.050024 7 C 0.099990 9 C 0.100015 11 C -0.050013 14 C -0.049988 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.861232 2 H 0.377650 3 H 0.496252 4 C -0.861319 5 H 0.496139 6 H 0.377848 7 C -0.425219 8 H 0.400012 9 C -0.425267 10 H 0.400035 11 C -0.861594 12 H 0.377958 13 H 0.496156 14 C -0.861473 15 H 0.496262 16 H 0.377794 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012669 2 H 0.000000 3 H 0.000000 4 C 0.012667 5 H 0.000000 6 H 0.000000 7 C -0.025207 8 H 0.000000 9 C -0.025233 10 H 0.000000 11 C 0.012520 12 H 0.000000 13 H 0.000000 14 C 0.012583 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.5571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0567 Tot= 0.0567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6453 YY= -35.5367 ZZ= -35.4738 XY= 0.0007 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7600 YY= 2.3486 ZZ= 2.4114 XY= 0.0007 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= -0.0035 ZZZ= 1.1659 XYY= -0.0002 XXY= 0.0035 XXZ= -2.1637 XZZ= -0.0006 YZZ= -0.0001 YYZ= -1.5954 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3644 YYYY= -311.9916 ZZZZ= -93.7827 XXXY= 0.0042 XXXZ= -0.0007 YYYX= -0.0076 YYYZ= 0.0009 ZZZX= -0.0003 ZZZY= -0.0002 XXYY= -115.8608 XXZZ= -75.5326 YYZZ= -68.7218 XXYZ= 0.0026 YYXZ= -0.0002 ZZXY= 0.0056 N-N= 2.288317083639D+02 E-N=-1.000083411373D+03 KE= 2.325255900956D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.742 0.010 133.399 -0.001 -0.014 79.727 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 0.002402545 0.002110373 -0.001136104 2 1 -0.000741831 0.001042568 0.008948290 3 1 -0.002861220 0.008255563 -0.003794955 4 6 -0.002404300 0.002101928 -0.001151392 5 1 0.002866581 0.008255136 -0.003796802 6 1 0.000743834 0.001044121 0.008945612 7 6 -0.009515067 -0.000000978 0.002219139 8 1 -0.001045247 0.000003160 -0.010240468 9 6 0.009535061 0.000025592 0.002216790 10 1 0.001038938 0.000000336 -0.010239712 11 6 0.002469019 -0.002115723 -0.001128404 12 1 -0.000734515 -0.001041569 0.008937525 13 1 -0.002862313 -0.008254334 -0.003800674 14 6 -0.002474121 -0.002130254 -0.001128032 15 1 0.002855147 -0.008254833 -0.003795022 16 1 0.000727489 -0.001041086 0.008944208 ------------------------------------------------------------------- Cartesian Forces: Max 0.010240468 RMS 0.004872298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012556534 RMS 0.002977055 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 --- -0.01561 0.00119 0.00453 0.00491 0.00632 Eigenvalues --- 0.01010 0.01162 0.01266 0.01441 0.01460 Eigenvalues --- 0.01482 0.01622 0.01645 0.01707 0.02329 Eigenvalues --- 0.02361 0.03282 0.04503 0.05586 0.06092 Eigenvalues --- 0.07568 0.07615 0.08223 0.08695 0.08840 Eigenvalues --- 0.09417 0.09543 0.09751 0.28350 0.28823 Eigenvalues --- 0.28954 0.29084 0.29496 0.30025 0.32364 Eigenvalues --- 0.33111 0.37147 0.37920 0.38518 0.38966 Eigenvalues --- 0.40728 0.53920 Eigenvectors required to have negative eigenvalues: R19 R3 R23 R20 R4 1 -0.33741 0.33713 -0.22807 -0.22800 0.22793 R8 D51 D29 D65 D3 1 0.22784 0.13397 -0.13396 -0.13381 0.13380 RFO step: Lambda0=3.187798761D-08 Lambda=-4.53748942D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01752415 RMS(Int)= 0.00008594 Iteration 2 RMS(Cart)= 0.00005207 RMS(Int)= 0.00003338 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00670 0.00000 0.02263 0.02266 2.05268 R2 2.02944 0.00682 0.00000 0.02327 0.02322 2.05266 R3 4.04449 -0.00130 0.00000 0.06078 0.06077 4.10526 R4 4.86107 0.00272 0.00000 0.08613 0.08620 4.94726 R5 4.56882 0.00202 0.00000 0.05373 0.05367 4.62248 R6 2.61038 0.01253 0.00000 0.02299 0.02298 2.63337 R7 4.56908 0.00203 0.00000 0.05372 0.05366 4.62274 R8 4.86077 0.00272 0.00000 0.08615 0.08622 4.94699 R9 2.02944 0.00682 0.00000 0.02327 0.02322 2.05266 R10 2.03001 0.00670 0.00000 0.02263 0.02266 2.05268 R11 2.61043 0.01252 0.00000 0.02295 0.02295 2.63339 R12 2.03402 0.01027 0.00000 0.02644 0.02644 2.06045 R13 5.25259 0.00320 0.00000 0.10546 0.10546 5.35805 R14 2.61064 0.01254 0.00000 0.02277 0.02277 2.63341 R15 2.03402 0.01027 0.00000 0.02643 0.02643 2.06045 R16 2.61055 0.01256 0.00000 0.02283 0.02283 2.63338 R17 2.03005 0.00670 0.00000 0.02260 0.02263 2.05268 R18 2.02945 0.00682 0.00000 0.02326 0.02321 2.05266 R19 4.04368 -0.00131 0.00000 0.06159 0.06158 4.10526 R20 4.86037 0.00271 0.00000 0.08656 0.08663 4.94701 R21 4.56950 0.00201 0.00000 0.05349 0.05342 4.62292 R22 4.56895 0.00201 0.00000 0.05371 0.05364 4.62260 R23 4.86064 0.00271 0.00000 0.08657 0.08664 4.94728 R24 2.02945 0.00682 0.00000 0.02326 0.02321 2.05266 R25 2.03005 0.00670 0.00000 0.02261 0.02264 2.05269 A1 2.00172 -0.00129 0.00000 -0.00610 -0.00612 1.99560 A2 1.77091 0.00003 0.00000 -0.00985 -0.00982 1.76109 A3 1.13474 -0.00138 0.00000 -0.00605 -0.00601 1.12873 A4 2.07438 0.00050 0.00000 -0.00051 -0.00052 2.07386 A5 1.34178 -0.00128 0.00000 0.01415 0.01409 1.35587 A6 1.93821 -0.00013 0.00000 0.00680 0.00673 1.94495 A7 2.08824 0.00086 0.00000 0.00052 0.00049 2.08872 A8 1.80429 -0.00026 0.00000 0.00672 0.00667 1.81095 A9 0.73930 0.00187 0.00000 -0.00476 -0.00474 0.73456 A10 2.02169 0.00064 0.00000 0.00750 0.00748 2.02917 A11 2.00930 0.00049 0.00000 0.00533 0.00527 2.01456 A12 1.80434 -0.00026 0.00000 0.00669 0.00664 1.81098 A13 0.73931 0.00187 0.00000 -0.00475 -0.00474 0.73457 A14 1.93922 -0.00013 0.00000 0.00644 0.00637 1.94560 A15 1.13463 -0.00138 0.00000 -0.00604 -0.00601 1.12862 A16 2.00854 0.00049 0.00000 0.00559 0.00553 2.01406 A17 1.34191 -0.00128 0.00000 0.01414 0.01408 1.35599 A18 1.77003 0.00003 0.00000 -0.00953 -0.00950 1.76053 A19 2.02247 0.00064 0.00000 0.00721 0.00719 2.02965 A20 2.00172 -0.00129 0.00000 -0.00611 -0.00613 1.99558 A21 2.08805 0.00086 0.00000 0.00066 0.00062 2.08867 A22 2.07452 0.00049 0.00000 -0.00062 -0.00063 2.07389 A23 2.04984 -0.00051 0.00000 -0.00481 -0.00482 2.04502 A24 1.33731 0.00025 0.00000 -0.00672 -0.00667 1.33064 A25 2.12387 0.00102 0.00000 0.00451 0.00442 2.12829 A26 1.73621 -0.00029 0.00000 0.00197 0.00191 1.73813 A27 2.04985 -0.00051 0.00000 -0.00480 -0.00480 2.04505 A28 1.33704 0.00026 0.00000 -0.00649 -0.00644 1.33060 A29 1.33725 0.00026 0.00000 -0.00669 -0.00664 1.33061 A30 2.04989 -0.00051 0.00000 -0.00483 -0.00484 2.04506 A31 2.12391 0.00102 0.00000 0.00448 0.00438 2.12829 A32 1.73625 -0.00029 0.00000 0.00195 0.00189 1.73814 A33 1.33723 0.00025 0.00000 -0.00662 -0.00657 1.33066 A34 2.04982 -0.00051 0.00000 -0.00479 -0.00479 2.04502 A35 2.07438 0.00049 0.00000 -0.00049 -0.00050 2.07388 A36 2.08793 0.00086 0.00000 0.00076 0.00073 2.08866 A37 1.80455 -0.00025 0.00000 0.00649 0.00644 1.81100 A38 2.02265 0.00064 0.00000 0.00703 0.00701 2.02966 A39 2.00873 0.00049 0.00000 0.00540 0.00534 2.01407 A40 2.00155 -0.00129 0.00000 -0.00596 -0.00598 1.99557 A41 1.77049 0.00003 0.00000 -0.00994 -0.00990 1.76058 A42 1.13514 -0.00138 0.00000 -0.00648 -0.00645 1.12870 A43 1.34207 -0.00128 0.00000 0.01399 0.01393 1.35600 A44 1.93935 -0.00013 0.00000 0.00632 0.00625 1.94560 A45 0.73930 0.00188 0.00000 -0.00475 -0.00474 0.73456 A46 1.80436 -0.00025 0.00000 0.00663 0.00658 1.81093 A47 2.00937 0.00049 0.00000 0.00523 0.00517 2.01455 A48 2.02177 0.00064 0.00000 0.00740 0.00738 2.02915 A49 2.08806 0.00086 0.00000 0.00068 0.00065 2.08870 A50 2.07425 0.00050 0.00000 -0.00039 -0.00040 2.07385 A51 0.73930 0.00188 0.00000 -0.00477 -0.00475 0.73455 A52 1.93841 -0.00013 0.00000 0.00661 0.00654 1.94495 A53 1.13538 -0.00138 0.00000 -0.00658 -0.00654 1.12884 A54 1.34195 -0.00128 0.00000 0.01398 0.01393 1.35588 A55 1.77148 0.00003 0.00000 -0.01033 -0.01030 1.76118 A56 2.00158 -0.00129 0.00000 -0.00597 -0.00599 1.99558 D1 -0.00091 0.00000 0.00000 0.00029 0.00029 -0.00062 D2 2.91466 0.00005 0.00000 0.00363 0.00362 2.91828 D3 -1.73048 -0.00006 0.00000 0.00347 0.00346 -1.72702 D4 -0.60044 -0.00008 0.00000 -0.01281 -0.01283 -0.61327 D5 0.30399 0.00031 0.00000 0.01796 0.01796 0.32195 D6 1.94204 0.00020 0.00000 0.01781 0.01780 1.95984 D7 3.07208 0.00018 0.00000 0.00152 0.00152 3.07359 D8 -1.63760 0.00010 0.00000 0.00001 0.00001 -1.63759 D9 0.00045 0.00000 0.00000 -0.00015 -0.00015 0.00031 D10 1.13049 -0.00003 0.00000 -0.01643 -0.01643 1.11406 D11 -1.25215 0.00113 0.00000 -0.00412 -0.00413 -1.25628 D12 0.38590 0.00103 0.00000 -0.00428 -0.00429 0.38161 D13 1.51594 0.00100 0.00000 -0.02056 -0.02058 1.49536 D14 -2.07554 -0.00121 0.00000 -0.00139 -0.00140 -2.07694 D15 -0.43749 -0.00132 0.00000 -0.00154 -0.00156 -0.43905 D16 0.69255 -0.00134 0.00000 -0.01783 -0.01785 0.67470 D17 0.00045 0.00000 0.00000 -0.00015 -0.00015 0.00031 D18 1.63850 -0.00010 0.00000 -0.00031 -0.00031 1.63819 D19 -1.12976 0.00003 0.00000 0.01626 0.01626 -1.11350 D20 0.43873 0.00131 0.00000 0.00112 0.00113 0.43986 D21 2.07677 0.00121 0.00000 0.00096 0.00097 2.07775 D22 -0.69149 0.00135 0.00000 0.01752 0.01754 -0.67394 D23 -0.38466 -0.00103 0.00000 0.00385 0.00386 -0.38080 D24 1.25339 -0.00113 0.00000 0.00369 0.00370 1.25709 D25 -1.51487 -0.00100 0.00000 0.02025 0.02027 -1.49460 D26 -1.94131 -0.00021 0.00000 -0.01813 -0.01813 -1.95943 D27 -0.30326 -0.00031 0.00000 -0.01829 -0.01829 -0.32155 D28 -3.07152 -0.00018 0.00000 -0.00172 -0.00172 -3.07323 D29 1.73129 0.00005 0.00000 -0.00381 -0.00380 1.72749 D30 -2.91385 -0.00005 0.00000 -0.00397 -0.00396 -2.91781 D31 0.60108 0.00008 0.00000 0.01260 0.01261 0.61369 D32 -0.00070 0.00000 0.00000 0.00022 0.00022 -0.00048 D33 -2.02785 0.00046 0.00000 0.00602 0.00602 -2.02183 D34 2.22826 0.00092 0.00000 0.01177 0.01177 2.24003 D35 2.02641 -0.00045 0.00000 -0.00556 -0.00556 2.02085 D36 -0.00074 0.00000 0.00000 0.00024 0.00024 -0.00051 D37 -2.02782 0.00046 0.00000 0.00599 0.00599 -2.02183 D38 -2.22968 -0.00091 0.00000 -0.01131 -0.01132 -2.24099 D39 2.02636 -0.00045 0.00000 -0.00552 -0.00552 2.02084 D40 -0.00072 0.00000 0.00000 0.00023 0.00023 -0.00049 D41 0.60177 0.00008 0.00000 0.01202 0.01203 0.61380 D42 -3.07179 -0.00018 0.00000 -0.00143 -0.00142 -3.07321 D43 -1.12971 0.00003 0.00000 0.01624 0.01625 -1.11346 D44 -1.51489 -0.00100 0.00000 0.02031 0.02033 -1.49457 D45 -0.69145 0.00135 0.00000 0.01751 0.01753 -0.67392 D46 -2.91333 -0.00005 0.00000 -0.00442 -0.00441 -2.91775 D47 -0.30370 -0.00031 0.00000 -0.01787 -0.01787 -0.32157 D48 1.63838 -0.00010 0.00000 -0.00020 -0.00020 1.63818 D49 1.25319 -0.00114 0.00000 0.00387 0.00388 1.25707 D50 2.07664 0.00121 0.00000 0.00107 0.00108 2.07772 D51 1.73194 0.00005 0.00000 -0.00438 -0.00437 1.72757 D52 -1.94162 -0.00021 0.00000 -0.01782 -0.01782 -1.95944 D53 0.00046 0.00000 0.00000 -0.00015 -0.00015 0.00031 D54 -0.38472 -0.00103 0.00000 0.00391 0.00392 -0.38079 D55 0.43873 0.00132 0.00000 0.00111 0.00112 0.43985 D56 1.13068 -0.00003 0.00000 -0.01659 -0.01660 1.11409 D57 0.69275 -0.00135 0.00000 -0.01797 -0.01799 0.67475 D58 1.51617 0.00100 0.00000 -0.02076 -0.02078 1.49540 D59 3.07249 0.00018 0.00000 0.00113 0.00113 3.07361 D60 -0.60099 -0.00008 0.00000 -0.01232 -0.01234 -0.61333 D61 0.00046 0.00000 0.00000 -0.00015 -0.00015 0.00031 D62 -0.43747 -0.00132 0.00000 -0.00154 -0.00155 -0.43902 D63 0.38595 0.00103 0.00000 -0.00432 -0.00433 0.38162 D64 1.94226 0.00021 0.00000 0.01757 0.01757 1.95983 D65 -1.73121 -0.00005 0.00000 0.00412 0.00410 -1.72711 D66 -1.63759 0.00011 0.00000 -0.00002 -0.00002 -1.63761 D67 -2.07553 -0.00121 0.00000 -0.00140 -0.00141 -2.07694 D68 -1.25210 0.00114 0.00000 -0.00419 -0.00420 -1.25630 D69 0.30421 0.00031 0.00000 0.01770 0.01771 0.32192 D70 2.91392 0.00005 0.00000 0.00425 0.00424 2.91816 D71 -0.00093 0.00000 0.00000 0.00030 0.00030 -0.00063 Item Value Threshold Converged? Maximum Force 0.012557 0.000450 NO RMS Force 0.002977 0.000300 NO Maximum Displacement 0.060972 0.001800 NO RMS Displacement 0.017516 0.001200 NO Predicted change in Energy=-2.445908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085849 1.218651 0.177442 2 1 0 -1.105060 1.298631 1.260556 3 1 0 -1.305366 2.145959 -0.343889 4 6 0 1.086559 1.218268 0.176822 5 1 0 1.306279 2.145161 -0.345166 6 1 0 1.106266 1.298910 1.259874 7 6 0 -1.417687 0.000441 -0.412252 8 1 0 -1.599305 0.000782 -1.487364 9 6 0 1.417670 -0.000427 -0.412306 10 1 0 1.599264 -0.000741 -1.487422 11 6 0 -1.086534 -1.218280 0.176828 12 1 0 -1.106270 -1.298968 1.259881 13 1 0 -1.306279 -2.145150 -0.345192 14 6 0 1.085876 -1.218664 0.177379 15 1 0 1.305384 -2.145947 -0.344003 16 1 0 1.105224 -1.298684 1.260494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086233 0.000000 3 H 1.086220 1.825468 0.000000 4 C 2.172408 2.446248 2.617834 0.000000 5 H 2.617980 3.018197 2.611646 1.086223 0.000000 6 H 2.446113 2.211326 3.017535 1.086229 1.825459 7 C 1.393517 2.140401 2.149543 2.846288 3.467609 8 H 2.125658 3.078921 2.448616 3.386097 3.787532 9 C 2.846325 3.293962 3.467936 1.393529 2.149527 10 H 3.386521 4.068553 3.788518 2.125691 2.448569 11 C 2.436931 2.740374 3.411325 3.264827 4.160621 12 H 2.740529 2.597599 3.805160 3.509700 4.500955 13 H 3.411289 3.805068 4.291110 4.160619 5.023170 14 C 3.264490 3.508596 4.160582 2.436932 3.411297 15 H 4.160579 4.499996 5.023592 3.411317 4.291108 16 H 3.508672 3.410484 4.500062 2.740390 3.805080 6 7 8 9 10 6 H 0.000000 7 C 3.294292 0.000000 8 H 4.068485 1.090345 0.000000 9 C 2.140429 2.835357 3.202794 0.000000 10 H 3.078925 3.202809 3.198569 1.090345 0.000000 11 C 3.509645 1.393542 2.125696 2.846275 3.386095 12 H 3.412373 2.140438 3.078927 3.294343 4.068536 13 H 4.500907 2.149529 2.448561 3.467599 3.787527 14 C 2.740509 2.846350 3.386535 1.393527 2.125668 15 H 3.805142 3.467961 3.788527 2.149542 2.448608 16 H 2.597594 3.294068 4.068638 2.140409 3.078924 11 12 13 14 15 11 C 0.000000 12 H 1.086234 0.000000 13 H 1.086223 1.825455 0.000000 14 C 2.172410 2.446174 2.617989 0.000000 15 H 2.617843 3.017597 2.611663 1.086221 0.000000 16 H 2.446344 2.211495 3.018291 1.086238 1.825466 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 1.085782 -1.218720 0.177632 2 1 0 1.104988 -1.298701 1.260746 3 1 0 1.305242 -2.146041 -0.343699 4 6 0 -1.086626 -1.218204 0.177012 5 1 0 -1.306403 -2.145084 -0.344975 6 1 0 -1.106338 -1.298844 1.260065 7 6 0 1.417694 -0.000531 -0.412062 8 1 0 1.599313 -0.000883 -1.487174 9 6 0 -1.417663 0.000511 -0.412116 10 1 0 -1.599256 0.000837 -1.487232 11 6 0 1.086616 1.218211 0.177018 12 1 0 1.106358 1.298898 1.260071 13 1 0 1.306418 2.145068 -0.345002 14 6 0 -1.085794 1.218728 0.177570 15 1 0 -1.305245 2.146024 -0.343813 16 1 0 -1.105137 1.298749 1.260684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4510758 3.6424959 2.3135021 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 226.1077156054 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) = -234.542973101 A.U. after 12 cycles Convg = 0.2581D-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 -0.000421799 -0.000046024 -0.000345176 2 1 -0.000240018 0.000058713 0.000490327 3 1 -0.000624609 0.000470535 -0.000175189 4 6 0.000418553 -0.000051107 -0.000341634 5 1 0.000626405 0.000469785 -0.000173756 6 1 0.000238378 0.000057876 0.000491195 7 6 -0.001538388 -0.000005590 0.000575357 8 1 0.000021455 -0.000000650 -0.000520072 9 6 0.001543587 -0.000000054 0.000576637 10 1 -0.000023139 0.000001015 -0.000520217 11 6 -0.000416732 0.000053157 -0.000339198 12 1 -0.000234733 -0.000057381 0.000488810 13 1 -0.000625988 -0.000469865 -0.000173777 14 6 0.000418071 0.000047866 -0.000345830 15 1 0.000624022 -0.000470264 -0.000174830 16 1 0.000234935 -0.000058013 0.000487354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543587 RMS 0.000476591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000657120 RMS 0.000173591 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 --- -0.01561 0.00119 0.00459 0.00491 0.00638 Eigenvalues --- 0.01010 0.01162 0.01281 0.01441 0.01460 Eigenvalues --- 0.01482 0.01622 0.01645 0.01704 0.02328 Eigenvalues --- 0.02340 0.03282 0.04503 0.05585 0.06088 Eigenvalues --- 0.07567 0.07614 0.08221 0.08694 0.08839 Eigenvalues --- 0.09417 0.09542 0.09749 0.28349 0.28821 Eigenvalues --- 0.28953 0.29021 0.29443 0.30023 0.32363 Eigenvalues --- 0.33109 0.37146 0.37853 0.38517 0.38964 Eigenvalues --- 0.40724 0.53726 Eigenvectors required to have negative eigenvalues: R19 R3 R23 R4 R20 1 -0.33918 0.33901 -0.22861 0.22861 -0.22854 R8 D51 D29 D65 D3 1 0.22852 0.13348 -0.13347 -0.13333 0.13332 RFO step: Lambda0=1.712752076D-11 Lambda=-1.84461836D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00736236 RMS(Int)= 0.00002735 Iteration 2 RMS(Cart)= 0.00001908 RMS(Int)= 0.00001847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001847 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 0.00159 0.00154 2.05420 R3 4.10526 0.00027 0.00000 0.04526 0.04526 4.15051 R4 4.94726 0.00050 0.00000 0.04978 0.04981 4.99708 R5 4.62248 0.00032 0.00000 0.02963 0.02963 4.65211 R6 2.63337 0.00051 0.00000 0.00027 0.00027 2.63364 R7 4.62274 0.00033 0.00000 0.02932 0.02931 4.65205 R8 4.94699 0.00050 0.00000 0.05008 0.05011 4.99710 R9 2.05266 0.00032 0.00000 0.00158 0.00154 2.05420 R10 2.05268 0.00029 0.00000 0.00142 0.00141 2.05409 R11 2.63339 0.00051 0.00000 0.00025 0.00025 2.63363 R12 2.06045 0.00051 0.00000 0.00173 0.00173 2.06218 R13 5.35805 0.00066 0.00000 0.03199 0.03199 5.39004 R14 2.63341 0.00051 0.00000 0.00022 0.00022 2.63363 R15 2.06045 0.00051 0.00000 0.00173 0.00173 2.06218 R16 2.63338 0.00051 0.00000 0.00025 0.00025 2.63364 R17 2.05268 0.00029 0.00000 0.00141 0.00140 2.05409 R18 2.05266 0.00032 0.00000 0.00158 0.00153 2.05420 R19 4.10526 0.00027 0.00000 0.04524 0.04524 4.15050 R20 4.94701 0.00050 0.00000 0.05005 0.05008 4.99709 R21 4.62292 0.00032 0.00000 0.02917 0.02916 4.65208 R22 4.62260 0.00032 0.00000 0.02954 0.02953 4.65213 R23 4.94728 0.00050 0.00000 0.04976 0.04979 4.99707 R24 2.05266 0.00032 0.00000 0.00158 0.00154 2.05420 R25 2.05269 0.00029 0.00000 0.00141 0.00140 2.05409 A1 1.99560 -0.00005 0.00000 0.00070 0.00069 1.99628 A2 1.76109 -0.00004 0.00000 -0.00817 -0.00817 1.75292 A3 1.12873 -0.00006 0.00000 -0.00375 -0.00375 1.12498 A4 2.07386 0.00001 0.00000 0.00119 0.00117 2.07503 A5 1.35587 0.00002 0.00000 0.00922 0.00920 1.36506 A6 1.94495 0.00002 0.00000 0.00355 0.00355 1.94850 A7 2.08872 0.00002 0.00000 0.00036 0.00037 2.08909 A8 1.81095 0.00003 0.00000 -0.00259 -0.00259 1.80836 A9 0.73456 0.00003 0.00000 -0.00602 -0.00599 0.72856 A10 2.02917 0.00005 0.00000 -0.00374 -0.00374 2.02543 A11 2.01456 0.00004 0.00000 -0.00411 -0.00409 2.01047 A12 1.81098 0.00003 0.00000 -0.00265 -0.00264 1.80834 A13 0.73457 0.00003 0.00000 -0.00603 -0.00601 0.72857 A14 1.94560 0.00002 0.00000 0.00283 0.00282 1.94842 A15 1.12862 -0.00006 0.00000 -0.00361 -0.00361 1.12501 A16 2.01406 0.00004 0.00000 -0.00357 -0.00356 2.01051 A17 1.35599 0.00002 0.00000 0.00909 0.00906 1.36505 A18 1.76053 -0.00004 0.00000 -0.00750 -0.00751 1.75302 A19 2.02965 0.00005 0.00000 -0.00430 -0.00430 2.02536 A20 1.99558 -0.00005 0.00000 0.00071 0.00070 1.99628 A21 2.08867 0.00002 0.00000 0.00044 0.00045 2.08912 A22 2.07389 0.00001 0.00000 0.00113 0.00111 2.07500 A23 2.04502 -0.00003 0.00000 -0.00054 -0.00056 2.04446 A24 1.33064 -0.00003 0.00000 0.00259 0.00259 1.33323 A25 2.12829 0.00004 0.00000 0.00412 0.00412 2.13241 A26 1.73813 0.00000 0.00000 0.00340 0.00341 1.74154 A27 2.04505 -0.00003 0.00000 -0.00056 -0.00058 2.04447 A28 1.33060 -0.00003 0.00000 0.00265 0.00265 1.33325 A29 1.33061 -0.00003 0.00000 0.00264 0.00264 1.33325 A30 2.04506 -0.00003 0.00000 -0.00057 -0.00059 2.04447 A31 2.12829 0.00004 0.00000 0.00411 0.00412 2.13241 A32 1.73814 0.00000 0.00000 0.00339 0.00340 1.74154 A33 1.33066 -0.00003 0.00000 0.00258 0.00257 1.33323 A34 2.04502 -0.00003 0.00000 -0.00054 -0.00056 2.04446 A35 2.07388 0.00001 0.00000 0.00113 0.00112 2.07500 A36 2.08866 0.00002 0.00000 0.00045 0.00046 2.08912 A37 1.81100 0.00003 0.00000 -0.00265 -0.00265 1.80834 A38 2.02966 0.00005 0.00000 -0.00431 -0.00430 2.02536 A39 2.01407 0.00004 0.00000 -0.00357 -0.00356 2.01051 A40 1.99557 -0.00005 0.00000 0.00072 0.00071 1.99628 A41 1.76058 -0.00004 0.00000 -0.00755 -0.00755 1.75303 A42 1.12870 -0.00006 0.00000 -0.00367 -0.00367 1.12503 A43 1.35600 0.00002 0.00000 0.00908 0.00905 1.36505 A44 1.94560 0.00002 0.00000 0.00282 0.00282 1.94842 A45 0.73456 0.00003 0.00000 -0.00602 -0.00600 0.72856 A46 1.81093 0.00003 0.00000 -0.00257 -0.00257 1.80836 A47 2.01455 0.00004 0.00000 -0.00409 -0.00408 2.01047 A48 2.02915 0.00005 0.00000 -0.00372 -0.00371 2.02543 A49 2.08870 0.00002 0.00000 0.00038 0.00038 2.08909 A50 2.07385 0.00001 0.00000 0.00119 0.00118 2.07503 A51 0.73455 0.00003 0.00000 -0.00601 -0.00598 0.72856 A52 1.94495 0.00002 0.00000 0.00355 0.00355 1.94850 A53 1.12884 -0.00006 0.00000 -0.00383 -0.00383 1.12501 A54 1.35588 0.00002 0.00000 0.00921 0.00919 1.36506 A55 1.76118 -0.00004 0.00000 -0.00823 -0.00824 1.75295 A56 1.99558 -0.00005 0.00000 0.00070 0.00069 1.99628 D1 -0.00062 0.00000 0.00000 0.00068 0.00068 0.00006 D2 2.91828 0.00002 0.00000 0.00327 0.00326 2.92153 D3 -1.72702 0.00001 0.00000 0.00857 0.00856 -1.71845 D4 -0.61327 -0.00007 0.00000 0.01178 0.01178 -0.60149 D5 0.32195 0.00008 0.00000 -0.00144 -0.00144 0.32051 D6 1.95984 0.00008 0.00000 0.00385 0.00387 1.96371 D7 3.07359 0.00000 0.00000 0.00706 0.00708 3.08067 D8 -1.63759 0.00000 0.00000 -0.00564 -0.00564 -1.64323 D9 0.00031 0.00000 0.00000 -0.00034 -0.00034 -0.00003 D10 1.11406 -0.00008 0.00000 0.00287 0.00288 1.11693 D11 -1.25628 0.00002 0.00000 -0.01104 -0.01100 -1.26728 D12 0.38161 0.00001 0.00000 -0.00574 -0.00570 0.37592 D13 1.49536 -0.00007 0.00000 -0.00253 -0.00248 1.49288 D14 -2.07694 -0.00004 0.00000 -0.00257 -0.00259 -2.07953 D15 -0.43905 -0.00004 0.00000 0.00272 0.00271 -0.43634 D16 0.67470 -0.00012 0.00000 0.00593 0.00593 0.68063 D17 0.00031 0.00000 0.00000 -0.00034 -0.00034 -0.00003 D18 1.63819 -0.00001 0.00000 0.00498 0.00498 1.64318 D19 -1.11350 0.00008 0.00000 -0.00349 -0.00349 -1.11699 D20 0.43986 0.00004 0.00000 -0.00362 -0.00361 0.43625 D21 2.07775 0.00003 0.00000 0.00169 0.00171 2.07946 D22 -0.67394 0.00012 0.00000 -0.00678 -0.00677 -0.68071 D23 -0.38080 -0.00002 0.00000 0.00484 0.00480 -0.37600 D24 1.25709 -0.00002 0.00000 0.01015 0.01012 1.26721 D25 -1.49460 0.00006 0.00000 0.00169 0.00164 -1.49296 D26 -1.95943 -0.00008 0.00000 -0.00431 -0.00432 -1.96375 D27 -0.32155 -0.00008 0.00000 0.00100 0.00100 -0.32054 D28 -3.07323 0.00000 0.00000 -0.00746 -0.00748 -3.08071 D29 1.72749 -0.00001 0.00000 -0.00909 -0.00908 1.71841 D30 -2.91781 -0.00002 0.00000 -0.00378 -0.00376 -2.92157 D31 0.61369 0.00007 0.00000 -0.01224 -0.01224 0.60145 D32 -0.00048 0.00000 0.00000 0.00052 0.00052 0.00005 D33 -2.02183 0.00004 0.00000 0.00157 0.00158 -2.02025 D34 2.24003 0.00007 0.00000 0.00259 0.00262 2.24265 D35 2.02085 -0.00003 0.00000 -0.00051 -0.00051 2.02033 D36 -0.00051 0.00000 0.00000 0.00054 0.00054 0.00004 D37 -2.02183 0.00004 0.00000 0.00157 0.00158 -2.02025 D38 -2.24099 -0.00007 0.00000 -0.00155 -0.00156 -2.24255 D39 2.02084 -0.00003 0.00000 -0.00050 -0.00050 2.02033 D40 -0.00049 0.00000 0.00000 0.00053 0.00053 0.00005 D41 0.61380 0.00006 0.00000 -0.01233 -0.01233 0.60147 D42 -3.07321 0.00000 0.00000 -0.00748 -0.00750 -3.08071 D43 -1.11346 0.00008 0.00000 -0.00352 -0.00352 -1.11698 D44 -1.49457 0.00006 0.00000 0.00166 0.00161 -1.49296 D45 -0.67392 0.00012 0.00000 -0.00680 -0.00679 -0.68071 D46 -2.91775 -0.00002 0.00000 -0.00382 -0.00380 -2.92155 D47 -0.32157 -0.00008 0.00000 0.00103 0.00103 -0.32055 D48 1.63818 -0.00001 0.00000 0.00499 0.00500 1.64318 D49 1.25707 -0.00002 0.00000 0.01017 0.01013 1.26721 D50 2.07772 0.00003 0.00000 0.00172 0.00174 2.07945 D51 1.72757 -0.00002 0.00000 -0.00915 -0.00914 1.71843 D52 -1.95944 -0.00008 0.00000 -0.00430 -0.00431 -1.96375 D53 0.00031 0.00000 0.00000 -0.00034 -0.00034 -0.00003 D54 -0.38079 -0.00002 0.00000 0.00484 0.00479 -0.37600 D55 0.43985 0.00004 0.00000 -0.00361 -0.00360 0.43625 D56 1.11409 -0.00008 0.00000 0.00285 0.00285 1.11694 D57 0.67475 -0.00012 0.00000 0.00589 0.00588 0.68064 D58 1.49540 -0.00007 0.00000 -0.00256 -0.00251 1.49289 D59 3.07361 0.00000 0.00000 0.00705 0.00706 3.08068 D60 -0.61333 -0.00007 0.00000 0.01183 0.01182 -0.60151 D61 0.00031 0.00000 0.00000 -0.00034 -0.00034 -0.00003 D62 -0.43902 -0.00004 0.00000 0.00270 0.00269 -0.43633 D63 0.38162 0.00001 0.00000 -0.00575 -0.00570 0.37592 D64 1.95983 0.00008 0.00000 0.00386 0.00387 1.96371 D65 -1.72711 0.00001 0.00000 0.00864 0.00863 -1.71848 D66 -1.63761 0.00001 0.00000 -0.00561 -0.00562 -1.64323 D67 -2.07694 -0.00004 0.00000 -0.00257 -0.00259 -2.07953 D68 -1.25630 0.00002 0.00000 -0.01102 -0.01098 -1.26728 D69 0.32192 0.00008 0.00000 -0.00141 -0.00141 0.32051 D70 2.91816 0.00002 0.00000 0.00336 0.00335 2.92151 D71 -0.00063 0.00000 0.00000 0.00069 0.00069 0.00006 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.032377 0.001800 NO RMS Displacement 0.007366 0.001200 NO Predicted change in Energy=-9.424402D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097853 1.220246 0.176632 2 1 0 -1.110307 1.300625 1.260561 3 1 0 -1.322290 2.147362 -0.344647 4 6 0 1.098504 1.219685 0.176653 5 1 0 1.323412 2.146729 -0.344549 6 1 0 1.111015 1.299960 1.260589 7 6 0 -1.426143 0.000353 -0.411904 8 1 0 -1.611586 0.000394 -1.487293 9 6 0 1.426145 -0.000347 -0.411957 10 1 0 1.611546 -0.000356 -1.487353 11 6 0 -1.098474 -1.219696 0.176654 12 1 0 -1.110961 -1.300006 1.260589 13 1 0 -1.323402 -2.146723 -0.344567 14 6 0 1.097878 -1.220258 0.176555 15 1 0 1.322295 -2.147356 -0.344762 16 1 0 1.110395 -1.300671 1.260481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086976 0.000000 3 H 1.087036 1.827182 0.000000 4 C 2.196357 2.461758 2.644349 0.000000 5 H 2.644339 3.035664 2.645702 1.087035 0.000000 6 H 2.461791 2.221323 3.035761 1.086977 1.827183 7 C 1.393660 2.141868 2.150572 2.864788 3.488771 8 H 2.126172 3.081003 2.449246 3.405873 3.811408 9 C 2.864760 3.305061 3.488708 1.393659 2.150589 10 H 3.405813 4.080694 3.811282 2.126176 2.449284 11 C 2.439942 2.743539 3.414517 3.282878 4.179713 12 H 2.743502 2.600631 3.808647 3.522144 4.514712 13 H 3.414529 3.808681 4.294086 4.179713 5.043744 14 C 3.282879 3.522215 4.179681 2.439942 3.414530 15 H 4.179679 4.514775 5.043654 3.414516 4.294086 16 H 3.522231 3.420271 4.514790 2.743541 3.808683 6 7 8 9 10 6 H 0.000000 7 C 3.305054 0.000000 8 H 4.080721 1.091261 0.000000 9 C 2.141848 2.852288 3.222446 0.000000 10 H 3.080996 3.222444 3.223132 1.091261 0.000000 11 C 3.522133 1.393659 2.126176 2.864782 3.405866 12 H 3.420089 2.141846 3.080993 3.305061 4.080726 13 H 4.514703 2.150587 2.449283 3.488765 3.811401 14 C 2.743501 2.864761 3.405815 1.393660 2.126172 15 H 3.808646 3.488707 3.811282 2.150570 2.449243 16 H 2.600631 3.305081 4.080712 2.141866 3.081000 11 12 13 14 15 11 C 0.000000 12 H 1.086977 0.000000 13 H 1.087035 1.827180 0.000000 14 C 2.196352 2.461800 2.644334 0.000000 15 H 2.644344 3.035769 2.645697 1.087036 0.000000 16 H 2.461776 2.221357 3.035680 1.086977 1.827179 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 1.098141 -1.219999 0.176962 2 1 0 1.110614 -1.300375 1.260890 3 1 0 1.322790 -2.147064 -0.344318 4 6 0 -1.098216 -1.219938 0.176982 5 1 0 -1.322913 -2.147034 -0.344220 6 1 0 -1.110709 -1.300217 1.260918 7 6 0 1.426153 -0.000031 -0.411575 8 1 0 1.611596 -0.000030 -1.486964 9 6 0 -1.426135 0.000019 -0.411627 10 1 0 -1.611537 -0.000015 -1.487023 11 6 0 1.098206 1.219943 0.176984 12 1 0 1.110675 1.300256 1.260918 13 1 0 1.322922 2.147022 -0.344238 14 6 0 -1.098146 1.220004 0.176885 15 1 0 -1.322775 2.147052 -0.344432 16 1 0 -1.110682 1.300414 1.260811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4430269 3.5875450 2.2888249 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 225.3755672134 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) = -234.543084929 A.U. after 11 cycles Convg = 0.4274D-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 -0.000250949 -0.000090517 -0.000024218 2 1 -0.000053604 -0.000004974 -0.000061138 3 1 -0.000099315 -0.000020982 0.000014593 4 6 0.000250001 -0.000094218 -0.000022714 5 1 0.000099619 -0.000021556 0.000013063 6 1 0.000052567 -0.000003231 -0.000061156 7 6 -0.000184423 0.000001072 0.000055330 8 1 0.000019922 -0.000000209 0.000085263 9 6 0.000185031 0.000002006 0.000055463 10 1 -0.000020049 0.000000377 0.000085211 11 6 -0.000249248 0.000092751 -0.000021135 12 1 -0.000051724 0.000003253 -0.000061224 13 1 -0.000099648 0.000021274 0.000012756 14 6 0.000250048 0.000089298 -0.000022918 15 1 0.000099348 0.000020613 0.000014263 16 1 0.000052425 0.000005041 -0.000061438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250949 RMS 0.000096157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128598 RMS 0.000038046 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 --- -0.01561 0.00119 0.00379 0.00491 0.00631 Eigenvalues --- 0.01010 0.01162 0.01257 0.01441 0.01460 Eigenvalues --- 0.01482 0.01622 0.01645 0.01657 0.02295 Eigenvalues --- 0.02329 0.03282 0.04503 0.05586 0.06087 Eigenvalues --- 0.07566 0.07614 0.08221 0.08693 0.08839 Eigenvalues --- 0.09417 0.09542 0.09748 0.28347 0.28819 Eigenvalues --- 0.28951 0.29019 0.29432 0.30020 0.32360 Eigenvalues --- 0.33107 0.37145 0.37848 0.38518 0.38962 Eigenvalues --- 0.40722 0.53684 Eigenvectors required to have negative eigenvalues: R19 R3 R4 R23 R8 1 -0.33923 0.33911 0.22909 -0.22903 0.22900 R20 D29 D51 D65 D3 1 -0.22896 -0.13353 0.13353 -0.13340 0.13340 RFO step: Lambda0=6.412245734D-12 Lambda=-1.53170632D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246312 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 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 2.05409 R3 4.15051 0.00012 0.00000 0.01852 0.01852 4.16903 R4 4.99708 0.00009 0.00000 0.01760 0.01761 5.01468 R5 4.65211 0.00005 0.00000 0.01179 0.01179 4.66390 R6 2.63364 -0.00013 0.00000 -0.00078 -0.00078 2.63286 R7 4.65205 0.00006 0.00000 0.01196 0.01196 4.66401 R8 4.99710 0.00009 0.00000 0.01749 0.01749 5.01459 R9 2.05420 -0.00004 0.00000 -0.00010 -0.00010 2.05410 R10 2.05409 -0.00007 0.00000 -0.00022 -0.00023 2.05386 R11 2.63363 -0.00013 0.00000 -0.00077 -0.00077 2.63286 R12 2.06218 -0.00009 0.00000 -0.00021 -0.00021 2.06198 R13 5.39004 0.00013 0.00000 0.00837 0.00837 5.39841 R14 2.63363 -0.00013 0.00000 -0.00077 -0.00077 2.63286 R15 2.06218 -0.00009 0.00000 -0.00021 -0.00021 2.06198 R16 2.63364 -0.00013 0.00000 -0.00078 -0.00078 2.63286 R17 2.05409 -0.00007 0.00000 -0.00022 -0.00023 2.05386 R18 2.05420 -0.00004 0.00000 -0.00010 -0.00010 2.05410 R19 4.15050 0.00012 0.00000 0.01853 0.01853 4.16903 R20 4.99709 0.00009 0.00000 0.01749 0.01750 5.01458 R21 4.65208 0.00005 0.00000 0.01193 0.01193 4.66401 R22 4.65213 0.00005 0.00000 0.01177 0.01177 4.66390 R23 4.99707 0.00009 0.00000 0.01761 0.01761 5.01468 R24 2.05420 -0.00004 0.00000 -0.00010 -0.00011 2.05409 R25 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 A1 1.99628 0.00001 0.00000 0.00080 0.00079 1.99708 A2 1.75292 -0.00001 0.00000 -0.00273 -0.00274 1.75019 A3 1.12498 0.00001 0.00000 -0.00120 -0.00120 1.12378 A4 2.07503 -0.00001 0.00000 0.00081 0.00080 2.07584 A5 1.36506 0.00002 0.00000 0.00196 0.00196 1.36702 A6 1.94850 0.00000 0.00000 -0.00009 -0.00009 1.94841 A7 2.08909 -0.00001 0.00000 0.00051 0.00051 2.08960 A8 1.80836 0.00001 0.00000 -0.00194 -0.00194 1.80643 A9 0.72856 -0.00003 0.00000 -0.00230 -0.00230 0.72626 A10 2.02543 0.00000 0.00000 -0.00268 -0.00268 2.02275 A11 2.01047 0.00000 0.00000 -0.00217 -0.00217 2.00830 A12 1.80834 0.00001 0.00000 -0.00189 -0.00188 1.80645 A13 0.72857 -0.00003 0.00000 -0.00230 -0.00230 0.72627 A14 1.94842 0.00000 0.00000 0.00022 0.00021 1.94863 A15 1.12501 0.00001 0.00000 -0.00128 -0.00128 1.12373 A16 2.01051 0.00000 0.00000 -0.00236 -0.00236 2.00815 A17 1.36505 0.00002 0.00000 0.00201 0.00201 1.36706 A18 1.75302 -0.00001 0.00000 -0.00303 -0.00303 1.74998 A19 2.02536 0.00000 0.00000 -0.00243 -0.00243 2.02293 A20 1.99628 0.00001 0.00000 0.00079 0.00078 1.99707 A21 2.08912 -0.00001 0.00000 0.00045 0.00044 2.08957 A22 2.07500 0.00000 0.00000 0.00087 0.00087 2.07587 A23 2.04446 0.00001 0.00000 0.00010 0.00009 2.04455 A24 1.33323 -0.00001 0.00000 0.00193 0.00193 1.33516 A25 2.13241 -0.00002 0.00000 0.00157 0.00157 2.13398 A26 1.74154 0.00001 0.00000 0.00096 0.00096 1.74250 A27 2.04447 0.00001 0.00000 0.00009 0.00009 2.04455 A28 1.33325 -0.00001 0.00000 0.00189 0.00189 1.33514 A29 1.33325 -0.00001 0.00000 0.00189 0.00189 1.33514 A30 2.04447 0.00001 0.00000 0.00009 0.00009 2.04455 A31 2.13241 -0.00002 0.00000 0.00157 0.00156 2.13398 A32 1.74154 0.00001 0.00000 0.00096 0.00096 1.74250 A33 1.33323 -0.00001 0.00000 0.00193 0.00193 1.33516 A34 2.04446 0.00001 0.00000 0.00010 0.00009 2.04455 A35 2.07500 0.00000 0.00000 0.00087 0.00087 2.07587 A36 2.08912 -0.00001 0.00000 0.00045 0.00045 2.08957 A37 1.80834 0.00001 0.00000 -0.00189 -0.00189 1.80645 A38 2.02536 0.00000 0.00000 -0.00243 -0.00243 2.02293 A39 2.01051 0.00000 0.00000 -0.00237 -0.00236 2.00815 A40 1.99628 0.00001 0.00000 0.00079 0.00079 1.99707 A41 1.75303 -0.00001 0.00000 -0.00305 -0.00305 1.74998 A42 1.12503 0.00001 0.00000 -0.00129 -0.00129 1.12373 A43 1.36505 0.00002 0.00000 0.00201 0.00201 1.36706 A44 1.94842 0.00000 0.00000 0.00022 0.00022 1.94863 A45 0.72856 -0.00003 0.00000 -0.00230 -0.00229 0.72627 A46 1.80836 0.00001 0.00000 -0.00194 -0.00194 1.80643 A47 2.01047 0.00000 0.00000 -0.00217 -0.00217 2.00830 A48 2.02543 0.00000 0.00000 -0.00268 -0.00268 2.02275 A49 2.08909 -0.00001 0.00000 0.00052 0.00051 2.08960 A50 2.07503 -0.00001 0.00000 0.00081 0.00081 2.07584 A51 0.72856 -0.00003 0.00000 -0.00230 -0.00230 0.72626 A52 1.94850 0.00000 0.00000 -0.00009 -0.00009 1.94841 A53 1.12501 0.00001 0.00000 -0.00122 -0.00122 1.12378 A54 1.36506 0.00002 0.00000 0.00196 0.00196 1.36702 A55 1.75295 -0.00001 0.00000 -0.00275 -0.00275 1.75019 A56 1.99628 0.00001 0.00000 0.00080 0.00080 1.99708 D1 0.00006 0.00000 0.00000 -0.00026 -0.00026 -0.00020 D2 2.92153 0.00001 0.00000 0.00193 0.00193 2.92346 D3 -1.71845 0.00001 0.00000 0.00397 0.00397 -1.71449 D4 -0.60149 -0.00001 0.00000 0.00714 0.00714 -0.59435 D5 0.32051 0.00001 0.00000 -0.00260 -0.00260 0.31790 D6 1.96371 0.00001 0.00000 -0.00057 -0.00057 1.96314 D7 3.08067 -0.00001 0.00000 0.00260 0.00260 3.08328 D8 -1.64323 0.00000 0.00000 -0.00191 -0.00191 -1.64514 D9 -0.00003 0.00000 0.00000 0.00013 0.00013 0.00010 D10 1.11693 -0.00002 0.00000 0.00330 0.00330 1.12023 D11 -1.26728 -0.00002 0.00000 -0.00377 -0.00376 -1.27104 D12 0.37592 -0.00001 0.00000 -0.00173 -0.00172 0.37420 D13 1.49288 -0.00003 0.00000 0.00144 0.00145 1.49433 D14 -2.07953 0.00002 0.00000 -0.00018 -0.00018 -2.07972 D15 -0.43634 0.00002 0.00000 0.00186 0.00186 -0.43448 D16 0.68063 0.00000 0.00000 0.00503 0.00502 0.68565 D17 -0.00003 0.00000 0.00000 0.00013 0.00013 0.00010 D18 1.64318 0.00000 0.00000 0.00215 0.00215 1.64532 D19 -1.11699 0.00002 0.00000 -0.00306 -0.00306 -1.12005 D20 0.43625 -0.00002 0.00000 -0.00151 -0.00151 0.43474 D21 2.07946 -0.00002 0.00000 0.00051 0.00051 2.07997 D22 -0.68071 0.00000 0.00000 -0.00470 -0.00469 -0.68540 D23 -0.37600 0.00001 0.00000 0.00207 0.00206 -0.37394 D24 1.26721 0.00002 0.00000 0.00409 0.00408 1.27129 D25 -1.49296 0.00003 0.00000 -0.00111 -0.00112 -1.49408 D26 -1.96375 -0.00001 0.00000 0.00073 0.00073 -1.96302 D27 -0.32054 -0.00001 0.00000 0.00275 0.00275 -0.31779 D28 -3.08071 0.00001 0.00000 -0.00245 -0.00246 -3.08317 D29 1.71841 -0.00001 0.00000 -0.00377 -0.00377 1.71463 D30 -2.92157 0.00000 0.00000 -0.00176 -0.00175 -2.92332 D31 0.60145 0.00001 0.00000 -0.00696 -0.00696 0.59449 D32 0.00005 0.00000 0.00000 -0.00020 -0.00020 -0.00015 D33 -2.02025 0.00000 0.00000 -0.00026 -0.00026 -2.02050 D34 2.24265 -0.00001 0.00000 -0.00033 -0.00032 2.24233 D35 2.02033 0.00000 0.00000 -0.00013 -0.00013 2.02020 D36 0.00004 0.00000 0.00000 -0.00019 -0.00019 -0.00015 D37 -2.02025 0.00000 0.00000 -0.00026 -0.00026 -2.02050 D38 -2.24255 0.00001 0.00000 -0.00007 -0.00008 -2.24263 D39 2.02033 0.00000 0.00000 -0.00013 -0.00013 2.02020 D40 0.00005 0.00000 0.00000 -0.00020 -0.00020 -0.00015 D41 0.60147 0.00001 0.00000 -0.00698 -0.00698 0.59449 D42 -3.08071 0.00001 0.00000 -0.00246 -0.00246 -3.08317 D43 -1.11698 0.00002 0.00000 -0.00306 -0.00306 -1.12005 D44 -1.49296 0.00003 0.00000 -0.00112 -0.00113 -1.49408 D45 -0.68071 0.00000 0.00000 -0.00470 -0.00470 -0.68540 D46 -2.92155 -0.00001 0.00000 -0.00177 -0.00177 -2.92332 D47 -0.32055 -0.00001 0.00000 0.00275 0.00275 -0.31779 D48 1.64318 0.00000 0.00000 0.00215 0.00215 1.64532 D49 1.26721 0.00002 0.00000 0.00409 0.00408 1.27129 D50 2.07945 -0.00002 0.00000 0.00051 0.00051 2.07997 D51 1.71843 -0.00001 0.00000 -0.00379 -0.00379 1.71464 D52 -1.96375 -0.00001 0.00000 0.00073 0.00073 -1.96302 D53 -0.00003 0.00000 0.00000 0.00013 0.00013 0.00010 D54 -0.37600 0.00001 0.00000 0.00207 0.00206 -0.37394 D55 0.43625 -0.00002 0.00000 -0.00151 -0.00151 0.43474 D56 1.11694 -0.00002 0.00000 0.00329 0.00329 1.12023 D57 0.68064 0.00000 0.00000 0.00502 0.00502 0.68565 D58 1.49289 -0.00003 0.00000 0.00143 0.00144 1.49433 D59 3.08068 -0.00001 0.00000 0.00260 0.00260 3.08328 D60 -0.60151 -0.00001 0.00000 0.00715 0.00715 -0.59435 D61 -0.00003 0.00000 0.00000 0.00013 0.00013 0.00010 D62 -0.43633 0.00002 0.00000 0.00186 0.00185 -0.43448 D63 0.37592 -0.00001 0.00000 -0.00173 -0.00172 0.37420 D64 1.96371 0.00001 0.00000 -0.00056 -0.00056 1.96314 D65 -1.71848 0.00001 0.00000 0.00399 0.00399 -1.71449 D66 -1.64323 0.00000 0.00000 -0.00191 -0.00191 -1.64514 D67 -2.07953 0.00002 0.00000 -0.00018 -0.00019 -2.07972 D68 -1.26728 -0.00002 0.00000 -0.00377 -0.00376 -1.27104 D69 0.32051 0.00001 0.00000 -0.00260 -0.00260 0.31791 D70 2.92151 0.00001 0.00000 0.00195 0.00195 2.92346 D71 0.00006 0.00000 0.00000 -0.00026 -0.00026 -0.00020 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.010093 0.001800 NO RMS Displacement 0.002464 0.001200 NO Predicted change in Energy=-7.684018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102748 1.220391 0.176777 2 1 0 -1.112378 1.300378 1.260645 3 1 0 -1.327629 2.147433 -0.344326 4 6 0 1.103409 1.219875 0.176547 5 1 0 1.328675 2.146695 -0.344784 6 1 0 1.113236 1.300093 1.260396 7 6 0 -1.428357 0.000393 -0.412056 8 1 0 -1.614816 0.000542 -1.487157 9 6 0 1.428361 -0.000387 -0.412110 10 1 0 1.614780 -0.000503 -1.487218 11 6 0 -1.103381 -1.219886 0.176551 12 1 0 -1.113169 -1.300139 1.260397 13 1 0 -1.328667 -2.146691 -0.344801 14 6 0 1.102774 -1.220403 0.176698 15 1 0 1.327636 -2.147428 -0.344441 16 1 0 1.112446 -1.300422 1.260563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086858 0.000000 3 H 1.086980 1.827503 0.000000 4 C 2.206158 2.468089 2.653605 0.000000 5 H 2.653655 3.041775 2.656304 1.086981 0.000000 6 H 2.468029 2.225614 3.041536 1.086857 1.827499 7 C 1.393248 2.141899 2.150468 2.871137 3.494619 8 H 2.125776 3.080980 2.449016 3.412247 3.817739 9 C 2.871168 3.308392 3.494740 1.393252 2.150450 10 H 3.412393 4.084169 3.818063 2.125779 2.448974 11 C 2.440278 2.743551 3.414738 3.289735 4.185757 12 H 2.743613 2.600517 3.808789 3.526814 4.518835 13 H 3.414722 3.808743 4.294124 4.185757 5.049220 14 C 3.289651 3.526496 4.185767 2.440277 3.414722 15 H 4.185767 4.518555 5.049383 3.414738 4.294124 16 H 3.526497 3.422573 4.518555 2.743550 3.808742 6 7 8 9 10 6 H 0.000000 7 C 3.308475 0.000000 8 H 4.084134 1.091151 0.000000 9 C 2.141921 2.856718 3.227484 0.000000 10 H 3.080987 3.227484 3.229596 1.091151 0.000000 11 C 3.526812 1.393251 2.125779 2.871136 3.412246 12 H 3.423169 2.141921 3.080986 3.308476 4.084134 13 H 4.518834 2.150449 2.448973 3.494618 3.817737 14 C 2.743612 2.871166 3.412392 1.393248 2.125776 15 H 3.808789 3.494740 3.818062 2.150468 2.449016 16 H 2.600515 3.308392 4.084169 2.141898 3.080979 11 12 13 14 15 11 C 0.000000 12 H 1.086857 0.000000 13 H 1.086981 1.827498 0.000000 14 C 2.206155 2.468029 2.653653 0.000000 15 H 2.653603 3.041535 2.656303 1.086980 0.000000 16 H 2.468088 2.225616 3.041775 1.086858 1.827502 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 1.103005 -1.220172 0.177131 2 1 0 1.112650 -1.300157 1.260999 3 1 0 1.328072 -2.147168 -0.343972 4 6 0 -1.103153 -1.220100 0.176901 5 1 0 -1.328232 -2.146966 -0.344430 6 1 0 -1.112964 -1.300321 1.260750 7 6 0 1.428367 -0.000108 -0.411702 8 1 0 1.614826 -0.000220 -1.486803 9 6 0 -1.428351 0.000096 -0.411756 10 1 0 -1.614770 0.000174 -1.486864 11 6 0 1.103145 1.220106 0.176905 12 1 0 1.112917 1.300360 1.260751 13 1 0 1.328244 2.146956 -0.344447 14 6 0 -1.103010 1.220177 0.177052 15 1 0 -1.328059 2.147157 -0.344087 16 1 0 -1.112699 1.300195 1.260917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421994 3.5680859 2.2807083 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 225.1566194858 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) = -234.543093037 A.U. after 8 cycles Convg = 0.2047D-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 -0.000010538 -0.000009661 0.000008994 2 1 -0.000006097 -0.000000307 -0.000008524 3 1 -0.000008714 -0.000002469 -0.000001085 4 6 0.000010976 -0.000008178 0.000009737 5 1 0.000008526 -0.000001798 0.000000268 6 1 0.000006443 -0.000002103 -0.000008515 7 6 -0.000015497 0.000000521 -0.000017730 8 1 0.000002319 0.000000040 0.000016590 9 6 0.000015494 0.000000466 -0.000017746 10 1 -0.000002302 -0.000000025 0.000016600 11 6 -0.000010776 0.000007689 0.000009962 12 1 -0.000006399 0.000002095 -0.000008442 13 1 -0.000008525 0.000001758 0.000000237 14 6 0.000010351 0.000009289 0.000009272 15 1 0.000008716 0.000002395 -0.000001161 16 1 0.000006025 0.000000287 -0.000008457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017746 RMS 0.000008617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016748 RMS 0.000003633 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 --- -0.01561 0.00119 0.00364 0.00491 0.00630 Eigenvalues --- 0.01010 0.01162 0.01254 0.01441 0.01459 Eigenvalues --- 0.01482 0.01622 0.01645 0.01655 0.02301 Eigenvalues --- 0.02329 0.03282 0.04503 0.05586 0.06086 Eigenvalues --- 0.07566 0.07614 0.08221 0.08693 0.08839 Eigenvalues --- 0.09417 0.09542 0.09746 0.28347 0.28818 Eigenvalues --- 0.28950 0.29011 0.29418 0.30019 0.32359 Eigenvalues --- 0.33105 0.37144 0.37836 0.38518 0.38962 Eigenvalues --- 0.40721 0.53653 Eigenvectors required to have negative eigenvalues: R19 R3 R4 R8 R23 1 -0.33912 0.33907 0.22925 0.22916 -0.22914 R20 D29 D51 D3 D65 1 -0.22907 -0.13363 0.13362 0.13349 -0.13348 RFO step: Lambda0=6.394390226D-13 Lambda=-7.26016533D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023206 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 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 2.05383 R2 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R3 4.16903 0.00001 0.00000 0.00118 0.00118 4.17021 R4 5.01468 0.00001 0.00000 0.00109 0.00109 5.01577 R5 4.66390 0.00000 0.00000 0.00093 0.00093 4.66483 R6 2.63286 -0.00001 0.00000 -0.00004 -0.00004 2.63282 R7 4.66401 0.00000 0.00000 0.00074 0.00074 4.66476 R8 5.01459 0.00001 0.00000 0.00125 0.00125 5.01584 R9 2.05410 0.00000 0.00000 -0.00001 -0.00001 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 2.63282 R17 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R18 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R19 4.16903 0.00001 0.00000 0.00118 0.00118 4.17021 R20 5.01458 0.00001 0.00000 0.00125 0.00125 5.01584 R21 4.66401 0.00000 0.00000 0.00074 0.00074 4.66476 R22 4.66390 0.00000 0.00000 0.00093 0.00093 4.66483 R23 5.01468 0.00001 0.00000 0.00110 0.00110 5.01577 R24 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R25 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05383 A1 1.99708 0.00000 0.00000 0.00005 0.00005 1.99712 A2 1.75019 0.00000 0.00000 -0.00031 -0.00031 1.74988 A3 1.12378 0.00000 0.00000 -0.00006 -0.00006 1.12372 A4 2.07584 0.00000 0.00000 0.00006 0.00006 2.07590 A5 1.36702 0.00000 0.00000 0.00020 0.00020 1.36722 A6 1.94841 0.00000 0.00000 0.00022 0.00022 1.94863 A7 2.08960 0.00000 0.00000 -0.00003 -0.00003 2.08958 A8 1.80643 0.00000 0.00000 -0.00010 -0.00010 1.80633 A9 0.72626 0.00000 0.00000 -0.00015 -0.00015 0.72611 A10 2.02275 0.00000 0.00000 -0.00002 -0.00002 2.02273 A11 2.00830 0.00000 0.00000 -0.00028 -0.00028 2.00802 A12 1.80645 0.00000 0.00000 -0.00014 -0.00014 1.80631 A13 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A14 1.94863 0.00000 0.00000 -0.00015 -0.00015 1.94848 A15 1.12373 0.00000 0.00000 0.00002 0.00002 1.12375 A16 2.00815 0.00000 0.00000 -0.00002 -0.00002 2.00813 A17 1.36706 0.00000 0.00000 0.00013 0.00013 1.36719 A18 1.74998 0.00000 0.00000 0.00004 0.00004 1.75002 A19 2.02293 0.00000 0.00000 -0.00031 -0.00031 2.02261 A20 1.99707 0.00000 0.00000 0.00006 0.00006 1.99713 A21 2.08957 0.00000 0.00000 0.00004 0.00004 2.08960 A22 2.07587 0.00000 0.00000 0.00001 0.00001 2.07588 A23 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A24 1.33516 0.00000 0.00000 0.00010 0.00010 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 1.33514 0.00000 0.00000 0.00014 0.00014 1.33528 A29 1.33514 0.00000 0.00000 0.00014 0.00014 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 2.13402 A32 1.74250 0.00000 0.00000 0.00006 0.00006 1.74256 A33 1.33516 0.00000 0.00000 0.00010 0.00010 1.33527 A34 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A35 2.07587 0.00000 0.00000 0.00001 0.00001 2.07588 A36 2.08957 0.00000 0.00000 0.00004 0.00004 2.08960 A37 1.80645 0.00000 0.00000 -0.00014 -0.00014 1.80631 A38 2.02293 0.00000 0.00000 -0.00032 -0.00032 2.02261 A39 2.00815 0.00000 0.00000 -0.00002 -0.00002 2.00813 A40 1.99707 0.00000 0.00000 0.00006 0.00006 1.99713 A41 1.74998 0.00000 0.00000 0.00004 0.00004 1.75002 A42 1.12373 0.00000 0.00000 0.00002 0.00002 1.12375 A43 1.36706 0.00000 0.00000 0.00013 0.00013 1.36719 A44 1.94863 0.00000 0.00000 -0.00015 -0.00015 1.94848 A45 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A46 1.80643 0.00000 0.00000 -0.00010 -0.00010 1.80633 A47 2.00830 0.00000 0.00000 -0.00028 -0.00028 2.00802 A48 2.02275 0.00000 0.00000 -0.00002 -0.00002 2.02273 A49 2.08960 0.00000 0.00000 -0.00003 -0.00003 2.08958 A50 2.07584 0.00000 0.00000 0.00006 0.00006 2.07590 A51 0.72626 0.00000 0.00000 -0.00015 -0.00015 0.72611 A52 1.94841 0.00000 0.00000 0.00022 0.00022 1.94863 A53 1.12378 0.00000 0.00000 -0.00006 -0.00006 1.12372 A54 1.36702 0.00000 0.00000 0.00020 0.00020 1.36722 A55 1.75019 0.00000 0.00000 -0.00031 -0.00031 1.74988 A56 1.99708 0.00000 0.00000 0.00005 0.00005 1.99712 D1 -0.00020 0.00000 0.00000 0.00033 0.00033 0.00013 D2 2.92346 0.00000 0.00000 -0.00004 -0.00004 2.92342 D3 -1.71449 0.00000 0.00000 0.00007 0.00007 -1.71442 D4 -0.59435 0.00000 0.00000 0.00031 0.00031 -0.59404 D5 0.31790 0.00000 0.00000 -0.00023 -0.00023 0.31768 D6 1.96314 0.00000 0.00000 -0.00012 -0.00012 1.96303 D7 3.08328 0.00000 0.00000 0.00013 0.00013 3.08340 D8 -1.64514 0.00000 0.00000 -0.00027 -0.00027 -1.64541 D9 0.00010 0.00000 0.00000 -0.00016 -0.00016 -0.00007 D10 1.12023 0.00000 0.00000 0.00008 0.00008 1.12031 D11 -1.27104 0.00000 0.00000 -0.00045 -0.00045 -1.27149 D12 0.37420 0.00000 0.00000 -0.00034 -0.00034 0.37386 D13 1.49433 0.00000 0.00000 -0.00010 -0.00010 1.49423 D14 -2.07972 0.00000 0.00000 -0.00021 -0.00021 -2.07993 D15 -0.43448 0.00000 0.00000 -0.00010 -0.00010 -0.43458 D16 0.68565 0.00000 0.00000 0.00014 0.00014 0.68580 D17 0.00010 0.00000 0.00000 -0.00016 -0.00016 -0.00007 D18 1.64532 0.00000 0.00000 -0.00003 -0.00003 1.64529 D19 -1.12005 0.00000 0.00000 -0.00039 -0.00039 -1.12043 D20 0.43474 0.00000 0.00000 -0.00034 -0.00034 0.43440 D21 2.07997 0.00000 0.00000 -0.00021 -0.00021 2.07976 D22 -0.68540 0.00000 0.00000 -0.00056 -0.00056 -0.68597 D23 -0.37394 0.00000 0.00000 -0.00009 -0.00009 -0.37403 D24 1.27129 0.00000 0.00000 0.00004 0.00004 1.27133 D25 -1.49408 0.00000 0.00000 -0.00032 -0.00032 -1.49440 D26 -1.96302 0.00000 0.00000 -0.00009 -0.00009 -1.96311 D27 -0.31779 0.00000 0.00000 0.00004 0.00004 -0.31776 D28 -3.08317 0.00000 0.00000 -0.00032 -0.00032 -3.08348 D29 1.71463 0.00000 0.00000 -0.00032 -0.00032 1.71431 D30 -2.92332 0.00000 0.00000 -0.00019 -0.00019 -2.92351 D31 0.59449 0.00000 0.00000 -0.00054 -0.00054 0.59394 D32 -0.00015 0.00000 0.00000 0.00026 0.00026 0.00010 D33 -2.02050 0.00000 0.00000 0.00022 0.00022 -2.02029 D34 2.24233 0.00000 0.00000 0.00018 0.00018 2.24251 D35 2.02020 0.00000 0.00000 0.00029 0.00029 2.02049 D36 -0.00015 0.00000 0.00000 0.00025 0.00025 0.00010 D37 -2.02050 0.00000 0.00000 0.00022 0.00022 -2.02029 D38 -2.24263 0.00000 0.00000 0.00033 0.00033 -2.24230 D39 2.02020 0.00000 0.00000 0.00029 0.00029 2.02049 D40 -0.00015 0.00000 0.00000 0.00026 0.00026 0.00010 D41 0.59449 0.00000 0.00000 -0.00055 -0.00055 0.59394 D42 -3.08317 0.00000 0.00000 -0.00031 -0.00031 -3.08348 D43 -1.12005 0.00000 0.00000 -0.00039 -0.00039 -1.12043 D44 -1.49408 0.00000 0.00000 -0.00032 -0.00032 -1.49440 D45 -0.68540 0.00000 0.00000 -0.00056 -0.00056 -0.68597 D46 -2.92332 0.00000 0.00000 -0.00019 -0.00019 -2.92351 D47 -0.31779 0.00000 0.00000 0.00004 0.00004 -0.31776 D48 1.64532 0.00000 0.00000 -0.00003 -0.00003 1.64529 D49 1.27129 0.00000 0.00000 0.00004 0.00004 1.27133 D50 2.07997 0.00000 0.00000 -0.00021 -0.00021 2.07976 D51 1.71464 0.00000 0.00000 -0.00032 -0.00032 1.71431 D52 -1.96302 0.00000 0.00000 -0.00009 -0.00009 -1.96311 D53 0.00010 0.00000 0.00000 -0.00016 -0.00016 -0.00006 D54 -0.37394 0.00000 0.00000 -0.00009 -0.00009 -0.37403 D55 0.43474 0.00000 0.00000 -0.00034 -0.00034 0.43440 D56 1.12023 0.00000 0.00000 0.00008 0.00008 1.12031 D57 0.68565 0.00000 0.00000 0.00014 0.00014 0.68580 D58 1.49433 0.00000 0.00000 -0.00010 -0.00010 1.49423 D59 3.08328 0.00000 0.00000 0.00013 0.00013 3.08340 D60 -0.59435 0.00000 0.00000 0.00032 0.00032 -0.59404 D61 0.00010 0.00000 0.00000 -0.00016 -0.00016 -0.00006 D62 -0.43448 0.00000 0.00000 -0.00010 -0.00010 -0.43458 D63 0.37420 0.00000 0.00000 -0.00034 -0.00034 0.37386 D64 1.96314 0.00000 0.00000 -0.00012 -0.00012 1.96303 D65 -1.71449 0.00000 0.00000 0.00007 0.00007 -1.71442 D66 -1.64514 0.00000 0.00000 -0.00027 -0.00027 -1.64541 D67 -2.07972 0.00000 0.00000 -0.00021 -0.00021 -2.07993 D68 -1.27104 0.00000 0.00000 -0.00045 -0.00045 -1.27149 D69 0.31791 0.00000 0.00000 -0.00023 -0.00023 0.31768 D70 2.92346 0.00000 0.00000 -0.00004 -0.00004 2.92342 D71 -0.00020 0.00000 0.00000 0.00033 0.00033 0.00013 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000790 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-3.630051D-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) 2.6537 -DE/DX = 0.0 ! ! R5 R(1,6) 2.468 -DE/DX = 0.0 ! ! R6 R(1,7) 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(4,9) 1.3933 -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) 1.3933 -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) 2.6536 -DE/DX = 0.0 ! ! R21 R(11,16) 2.4681 -DE/DX = 0.0 ! ! R22 R(12,14) 2.468 -DE/DX = 0.0 ! ! R23 R(13,14) 2.6537 -DE/DX = 0.0 ! ! R24 R(14,15) 1.087 -DE/DX = 0.0 ! ! R25 R(14,16) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4241 -DE/DX = 0.0 ! ! A2 A(2,1,5) 100.2785 -DE/DX = 0.0 ! ! A3 A(2,1,6) 64.3879 -DE/DX = 0.0 ! ! A4 A(2,1,7) 118.9367 -DE/DX = 0.0 ! ! A5 A(3,1,5) 78.3244 -DE/DX = 0.0 ! ! A6 A(3,1,6) 111.6357 -DE/DX = 0.0 ! ! A7 A(3,1,7) 119.7254 -DE/DX = 0.0 ! ! A8 A(4,1,7) 103.5006 -DE/DX = 0.0 ! ! A9 A(5,1,6) 41.6119 -DE/DX = 0.0 ! ! A10 A(5,1,7) 115.8952 -DE/DX = 0.0 ! ! A11 A(6,1,7) 115.067 -DE/DX = 0.0 ! ! A12 A(1,4,9) 103.5022 -DE/DX = 0.0 ! ! A13 A(2,4,3) 41.6121 -DE/DX = 0.0 ! ! A14 A(2,4,5) 111.6485 -DE/DX = 0.0 ! ! A15 A(2,4,6) 64.3851 -DE/DX = 0.0 ! ! A16 A(2,4,9) 115.0584 -DE/DX = 0.0 ! ! A17 A(3,4,5) 78.3269 -DE/DX = 0.0 ! ! A18 A(3,4,6) 100.2667 -DE/DX = 0.0 ! ! A19 A(3,4,9) 115.9052 -DE/DX = 0.0 ! ! A20 A(5,4,6) 114.4236 -DE/DX = 0.0 ! ! A21 A(5,4,9) 119.7234 -DE/DX = 0.0 ! ! A22 A(6,4,9) 118.9385 -DE/DX = 0.0 ! ! A23 A(1,7,8) 117.1443 -DE/DX = 0.0 ! ! A24 A(1,7,9) 76.4993 -DE/DX = 0.0 ! ! A25 A(1,7,11) 122.2678 -DE/DX = 0.0 ! ! A26 A(8,7,9) 99.8381 -DE/DX = 0.0 ! ! A27 A(8,7,11) 117.1444 -DE/DX = 0.0 ! ! A28 A(9,7,11) 76.4979 -DE/DX = 0.0 ! ! A29 A(4,9,7) 76.4979 -DE/DX = 0.0 ! ! A30 A(4,9,10) 117.1444 -DE/DX = 0.0 ! ! A31 A(4,9,14) 122.2678 -DE/DX = 0.0 ! ! A32 A(7,9,10) 99.8381 -DE/DX = 0.0 ! ! A33 A(7,9,14) 76.4993 -DE/DX = 0.0 ! ! A34 A(10,9,14) 117.1444 -DE/DX = 0.0 ! ! A35 A(7,11,12) 118.9385 -DE/DX = 0.0 ! ! A36 A(7,11,13) 119.7233 -DE/DX = 0.0 ! ! A37 A(7,11,14) 103.5022 -DE/DX = 0.0 ! ! A38 A(7,11,15) 115.9053 -DE/DX = 0.0 ! ! A39 A(7,11,16) 115.0585 -DE/DX = 0.0 ! ! A40 A(12,11,13) 114.4236 -DE/DX = 0.0 ! ! A41 A(12,11,15) 100.2667 -DE/DX = 0.0 ! ! A42 A(12,11,16) 64.3852 -DE/DX = 0.0 ! ! A43 A(13,11,15) 78.3269 -DE/DX = 0.0 ! ! A44 A(13,11,16) 111.6485 -DE/DX = 0.0 ! ! A45 A(15,11,16) 41.6121 -DE/DX = 0.0 ! ! A46 A(9,14,11) 103.5006 -DE/DX = 0.0 ! ! A47 A(9,14,12) 115.0671 -DE/DX = 0.0 ! ! A48 A(9,14,13) 115.8953 -DE/DX = 0.0 ! ! A49 A(9,14,15) 119.7254 -DE/DX = 0.0 ! ! A50 A(9,14,16) 118.9366 -DE/DX = 0.0 ! ! A51 A(12,14,13) 41.6119 -DE/DX = 0.0 ! ! A52 A(12,14,15) 111.6357 -DE/DX = 0.0 ! ! A53 A(12,14,16) 64.388 -DE/DX = 0.0 ! ! A54 A(13,14,15) 78.3244 -DE/DX = 0.0 ! ! A55 A(13,14,16) 100.2786 -DE/DX = 0.0 ! ! A56 A(15,14,16) 114.424 -DE/DX = 0.0 ! ! D1 D(7,1,4,9) -0.0113 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) 167.5019 -DE/DX = 0.0 ! ! D3 D(2,1,7,9) -98.2328 -DE/DX = 0.0 ! ! D4 D(2,1,7,11) -34.0539 -DE/DX = 0.0 ! ! D5 D(3,1,7,8) 18.2145 -DE/DX = 0.0 ! ! D6 D(3,1,7,9) 112.4798 -DE/DX = 0.0 ! ! D7 D(3,1,7,11) 176.6587 -DE/DX = 0.0 ! ! D8 D(4,1,7,8) -94.2597 -DE/DX = 0.0 ! ! D9 D(4,1,7,9) 0.0055 -DE/DX = 0.0 ! ! D10 D(4,1,7,11) 64.1844 -DE/DX = 0.0 ! ! D11 D(5,1,7,8) -72.8255 -DE/DX = 0.0 ! ! D12 D(5,1,7,9) 21.4398 -DE/DX = 0.0 ! ! D13 D(5,1,7,11) 85.6187 -DE/DX = 0.0 ! ! D14 D(6,1,7,8) -119.1591 -DE/DX = 0.0 ! ! D15 D(6,1,7,9) -24.8939 -DE/DX = 0.0 ! ! D16 D(6,1,7,11) 39.285 -DE/DX = 0.0 ! ! D17 D(1,4,9,7) 0.0055 -DE/DX = 0.0 ! ! D18 D(1,4,9,10) 94.2701 -DE/DX = 0.0 ! ! D19 D(1,4,9,14) -64.174 -DE/DX = 0.0 ! ! D20 D(2,4,9,7) 24.9088 -DE/DX = 0.0 ! ! D21 D(2,4,9,10) 119.1734 -DE/DX = 0.0 ! ! D22 D(2,4,9,14) -39.2707 -DE/DX = 0.0 ! ! D23 D(3,4,9,7) -21.425 -DE/DX = 0.0 ! ! D24 D(3,4,9,10) 72.8395 -DE/DX = 0.0 ! ! D25 D(3,4,9,14) -85.6046 -DE/DX = 0.0 ! ! D26 D(5,4,9,7) -112.4728 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) -18.2083 -DE/DX = 0.0 ! ! D28 D(5,4,9,14) -176.6524 -DE/DX = 0.0 ! ! D29 D(6,4,9,7) 98.2413 -DE/DX = 0.0 ! ! D30 D(6,4,9,10) -167.4942 -DE/DX = 0.0 ! ! D31 D(6,4,9,14) 34.0617 -DE/DX = 0.0 ! ! D32 D(1,7,9,4) -0.0088 -DE/DX = 0.0 ! ! D33 D(1,7,9,10) -115.7664 -DE/DX = 0.0 ! ! D34 D(1,7,9,14) 128.4759 -DE/DX = 0.0 ! ! D35 D(8,7,9,4) 115.749 -DE/DX = 0.0 ! ! D36 D(8,7,9,10) -0.0087 -DE/DX = 0.0 ! ! D37 D(8,7,9,14) -115.7664 -DE/DX = 0.0 ! ! D38 D(11,7,9,4) -128.4934 -DE/DX = 0.0 ! ! D39 D(11,7,9,10) 115.7489 -DE/DX = 0.0 ! ! D40 D(11,7,9,14) -0.0088 -DE/DX = 0.0 ! ! D41 D(1,7,11,12) 34.0618 -DE/DX = 0.0 ! ! D42 D(1,7,11,13) -176.6524 -DE/DX = 0.0 ! ! D43 D(1,7,11,14) -64.174 -DE/DX = 0.0 ! ! D44 D(1,7,11,15) -85.6046 -DE/DX = 0.0 ! ! D45 D(1,7,11,16) -39.2707 -DE/DX = 0.0 ! ! D46 D(8,7,11,12) -167.494 -DE/DX = 0.0 ! ! D47 D(8,7,11,13) -18.2083 -DE/DX = 0.0 ! ! D48 D(8,7,11,14) 94.2701 -DE/DX = 0.0 ! ! D49 D(8,7,11,15) 72.8395 -DE/DX = 0.0 ! ! D50 D(8,7,11,16) 119.1734 -DE/DX = 0.0 ! ! D51 D(9,7,11,12) 98.2414 -DE/DX = 0.0 ! ! D52 D(9,7,11,13) -112.4729 -DE/DX = 0.0 ! ! D53 D(9,7,11,14) 0.0055 -DE/DX = 0.0 ! ! D54 D(9,7,11,15) -21.425 -DE/DX = 0.0 ! ! D55 D(9,7,11,16) 24.9088 -DE/DX = 0.0 ! ! D56 D(4,9,14,11) 64.1845 -DE/DX = 0.0 ! ! D57 D(4,9,14,12) 39.2851 -DE/DX = 0.0 ! ! D58 D(4,9,14,13) 85.6188 -DE/DX = 0.0 ! ! D59 D(4,9,14,15) 176.6588 -DE/DX = 0.0 ! ! D60 D(4,9,14,16) -34.054 -DE/DX = 0.0 ! ! D61 D(7,9,14,11) 0.0055 -DE/DX = 0.0 ! ! D62 D(7,9,14,12) -24.8939 -DE/DX = 0.0 ! ! D63 D(7,9,14,13) 21.4399 -DE/DX = 0.0 ! ! D64 D(7,9,14,15) 112.4799 -DE/DX = 0.0 ! ! D65 D(7,9,14,16) -98.2329 -DE/DX = 0.0 ! ! D66 D(10,9,14,11) -94.2597 -DE/DX = 0.0 ! ! D67 D(10,9,14,12) -119.1591 -DE/DX = 0.0 ! ! D68 D(10,9,14,13) -72.8254 -DE/DX = 0.0 ! ! D69 D(10,9,14,15) 18.2146 -DE/DX = 0.0 ! ! D70 D(10,9,14,16) 167.5018 -DE/DX = 0.0 ! ! D71 D(7,11,14,9) -0.0114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102748 1.220391 0.176777 2 1 0 -1.112378 1.300378 1.260645 3 1 0 -1.327629 2.147433 -0.344326 4 6 0 1.103409 1.219875 0.176547 5 1 0 1.328675 2.146695 -0.344784 6 1 0 1.113236 1.300093 1.260396 7 6 0 -1.428357 0.000393 -0.412056 8 1 0 -1.614816 0.000542 -1.487157 9 6 0 1.428361 -0.000387 -0.412110 10 1 0 1.614780 -0.000503 -1.487218 11 6 0 -1.103381 -1.219886 0.176551 12 1 0 -1.113169 -1.300139 1.260397 13 1 0 -1.328667 -2.146691 -0.344801 14 6 0 1.102774 -1.220403 0.176698 15 1 0 1.327636 -2.147428 -0.344441 16 1 0 1.112446 -1.300422 1.260563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086858 0.000000 3 H 1.086980 1.827503 0.000000 4 C 2.206158 2.468089 2.653605 0.000000 5 H 2.653655 3.041775 2.656304 1.086981 0.000000 6 H 2.468029 2.225614 3.041536 1.086857 1.827499 7 C 1.393248 2.141899 2.150468 2.871137 3.494619 8 H 2.125776 3.080980 2.449016 3.412247 3.817739 9 C 2.871168 3.308392 3.494740 1.393252 2.150450 10 H 3.412393 4.084169 3.818063 2.125779 2.448974 11 C 2.440278 2.743551 3.414738 3.289735 4.185757 12 H 2.743613 2.600517 3.808789 3.526814 4.518835 13 H 3.414722 3.808743 4.294124 4.185757 5.049220 14 C 3.289651 3.526496 4.185767 2.440277 3.414722 15 H 4.185767 4.518555 5.049383 3.414738 4.294124 16 H 3.526497 3.422573 4.518555 2.743550 3.808742 6 7 8 9 10 6 H 0.000000 7 C 3.308475 0.000000 8 H 4.084134 1.091151 0.000000 9 C 2.141921 2.856718 3.227484 0.000000 10 H 3.080987 3.227484 3.229596 1.091151 0.000000 11 C 3.526812 1.393251 2.125779 2.871136 3.412246 12 H 3.423169 2.141921 3.080986 3.308476 4.084134 13 H 4.518834 2.150449 2.448973 3.494618 3.817737 14 C 2.743612 2.871166 3.412392 1.393248 2.125776 15 H 3.808789 3.494740 3.818062 2.150468 2.449016 16 H 2.600515 3.308392 4.084169 2.141898 3.080979 11 12 13 14 15 11 C 0.000000 12 H 1.086857 0.000000 13 H 1.086981 1.827498 0.000000 14 C 2.206155 2.468029 2.653653 0.000000 15 H 2.653603 3.041535 2.656303 1.086980 0.000000 16 H 2.468088 2.225616 3.041775 1.086858 1.827502 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 1.103005 -1.220172 0.177131 2 1 0 1.112650 -1.300157 1.260999 3 1 0 1.328072 -2.147168 -0.343972 4 6 0 -1.103153 -1.220100 0.176901 5 1 0 -1.328232 -2.146966 -0.344430 6 1 0 -1.112964 -1.300321 1.260750 7 6 0 1.428367 -0.000108 -0.411702 8 1 0 1.614826 -0.000220 -1.486803 9 6 0 -1.428351 0.000096 -0.411756 10 1 0 -1.614770 0.000174 -1.486864 11 6 0 1.103145 1.220106 0.176905 12 1 0 1.112917 1.300360 1.260751 13 1 0 1.328244 2.146956 -0.344447 14 6 0 -1.103010 1.220177 0.177052 15 1 0 -1.328059 2.147157 -0.344087 16 1 0 -1.112699 1.300195 1.260917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421994 3.5680859 2.2807083 ********************************************************************** 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 5.092655 0.370468 0.364837 0.107737 -0.007194 -0.013128 2 H 0.370468 0.575642 -0.041535 -0.013128 0.000863 -0.003868 3 H 0.364837 -0.041535 0.567527 -0.007196 -0.001475 0.000863 4 C 0.107737 -0.013128 -0.007196 5.092671 0.364836 0.370468 5 H -0.007194 0.000863 -0.001475 0.364836 0.567531 -0.041536 6 H -0.013128 -0.003868 0.000863 0.370468 -0.041536 0.575635 7 C 0.566543 -0.035404 -0.025867 -0.023341 0.000375 -0.001342 8 H -0.054238 0.005751 -0.007039 0.000339 0.000054 -0.000052 9 C -0.023345 -0.001342 0.000375 0.566537 -0.025868 -0.035400 10 H 0.000339 -0.000052 0.000054 -0.054237 -0.007039 0.005751 11 C -0.042817 -0.008933 0.005212 -0.021207 0.000207 0.001183 12 H -0.008933 0.004999 -0.000054 0.001183 -0.000008 -0.000174 13 H 0.005212 -0.000054 -0.000208 0.000207 -0.000002 -0.000008 14 C -0.021204 0.001184 0.000207 -0.042817 0.005212 -0.008933 15 H 0.000207 -0.000008 -0.000002 0.005212 -0.000208 -0.000054 16 H 0.001184 -0.000174 -0.000008 -0.008933 -0.000054 0.004999 7 8 9 10 11 12 1 C 0.566543 -0.054238 -0.023345 0.000339 -0.042817 -0.008933 2 H -0.035404 0.005751 -0.001342 -0.000052 -0.008933 0.004999 3 H -0.025867 -0.007039 0.000375 0.000054 0.005212 -0.000054 4 C -0.023341 0.000339 0.566537 -0.054237 -0.021207 0.001183 5 H 0.000375 0.000054 -0.025868 -0.007039 0.000207 -0.000008 6 H -0.001342 -0.000052 -0.035400 0.005751 0.001183 -0.000174 7 C 4.723901 0.377114 -0.041609 -0.001130 0.566536 -0.035400 8 H 0.377114 0.617650 -0.001130 -0.000315 -0.054237 0.005751 9 C -0.041609 -0.001130 4.723901 0.377114 -0.023341 -0.001342 10 H -0.001130 -0.000315 0.377114 0.617650 0.000339 -0.000052 11 C 0.566536 -0.054237 -0.023341 0.000339 5.092671 0.370468 12 H -0.035400 0.005751 -0.001342 -0.000052 0.370468 0.575635 13 H -0.025868 -0.007039 0.000375 0.000054 0.364836 -0.041536 14 C -0.023345 0.000339 0.566543 -0.054238 0.107737 -0.013128 15 H 0.000375 0.000054 -0.025867 -0.007039 -0.007196 0.000863 16 H -0.001342 -0.000052 -0.035404 0.005751 -0.013128 -0.003868 13 14 15 16 1 C 0.005212 -0.021204 0.000207 0.001184 2 H -0.000054 0.001184 -0.000008 -0.000174 3 H -0.000208 0.000207 -0.000002 -0.000008 4 C 0.000207 -0.042817 0.005212 -0.008933 5 H -0.000002 0.005212 -0.000208 -0.000054 6 H -0.000008 -0.008933 -0.000054 0.004999 7 C -0.025868 -0.023345 0.000375 -0.001342 8 H -0.007039 0.000339 0.000054 -0.000052 9 C 0.000375 0.566543 -0.025867 -0.035404 10 H 0.000054 -0.054238 -0.007039 0.005751 11 C 0.364836 0.107737 -0.007196 -0.013128 12 H -0.041536 -0.013128 0.000863 -0.003868 13 H 0.567531 -0.007194 -0.001475 0.000863 14 C -0.007194 5.092655 0.364837 0.370468 15 H -0.001475 0.364837 0.567527 -0.041535 16 H 0.000863 0.370468 -0.041535 0.575642 Mulliken atomic charges: 1 1 C -0.338323 2 H 0.145591 3 H 0.144309 4 C -0.338331 5 H 0.144305 6 H 0.145596 7 C -0.020196 8 H 0.117049 9 C -0.020196 10 H 0.117049 11 C -0.338331 12 H 0.145596 13 H 0.144305 14 C -0.338323 15 H 0.144309 16 H 0.145591 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048423 4 C -0.048430 7 C 0.096853 9 C 0.096853 11 C -0.048430 14 C -0.048423 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.4629 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= 0.0002 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5981 YY= 2.3211 ZZ= 2.2771 XY= 0.0002 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0001 ZZZ= 1.2147 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5280 XZZ= -0.0001 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0310 YYYY= -319.1225 ZZZZ= -94.8284 XXXY= 0.0012 XXXZ= -0.0037 YYYX= -0.0017 YYYZ= 0.0017 ZZZX= -0.0027 ZZZY= 0.0018 XXYY= -119.4666 XXZZ= -79.0002 YYZZ= -70.2655 XXYZ= 0.0006 YYXZ= -0.0009 ZZXY= 0.0012 N-N= 2.251566194858D+02 E-N=-9.924607345478D+02 KE= 2.321695296370D+02 1|1|UNPC-CHWS-271|FTS|RB3LYP|6-31G(d)|C6H10|KM1710|03-Dec-2012|0||# op t=(calcfc,ts) freq b3lyp/6-31g(d)||Title Card Required||0,1|C,-1.10274 84295,1.2203913164,0.1767773361|H,-1.112377809,1.3003780336,1.26064542 93|H,-1.3276292117,2.1474328582,-0.3443255616|C,1.1034091318,1.2198745 704,0.1765474641|H,1.3286748928,2.1466953773,-0.3447839433|H,1.1132361 658,1.3000929283,1.2603957121|C,-1.4283565907,0.0003933463,-0.41205589 65|H,-1.6148159918,0.0005422096,-1.4871572397|C,1.4283613331,-0.000387 1863,-0.4121098203|H,1.6147800156,-0.0005028658,-1.487218212|C,-1.1033 811496,-1.2198861378,0.1765510627|H,-1.113169185,-1.3001386717,1.26039 70856|H,-1.3286666683,-2.1466906113,-0.3448007893|C,1.1027741629,-1.22 04026393,0.1766980636|H,1.3276358683,-2.147428373,-0.344441005|H,1.112 4464653,-1.3004221549,1.2605633143||Version=EM64W-G09RevC.01|State=1-A |HF=-234.543093|RMSD=2.047e-009|RMSF=8.617e-006|Dipole=0.0000007,0.,0. 0241694|Quadrupole=-3.4185831,1.7256462,1.6929369,0.0011523,0.0000968, 0.000001|PG=C01 [X(C6H10)]||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 6 minutes 33.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 21:17:46 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: KM_BO_REOP.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1027484295,1.2203913164,0.1767773361 H,0,-1.112377809,1.3003780336,1.2606454293 H,0,-1.3276292117,2.1474328582,-0.3443255616 C,0,1.1034091318,1.2198745704,0.1765474641 H,0,1.3286748928,2.1466953773,-0.3447839433 H,0,1.1132361658,1.3000929283,1.2603957121 C,0,-1.4283565907,0.0003933463,-0.4120558965 H,0,-1.6148159918,0.0005422096,-1.4871572397 C,0,1.4283613331,-0.0003871863,-0.4121098203 H,0,1.6147800156,-0.0005028658,-1.487218212 C,0,-1.1033811496,-1.2198861378,0.1765510627 H,0,-1.113169185,-1.3001386717,1.2603970856 H,0,-1.3286666683,-2.1466906113,-0.3448007893 C,0,1.1027741629,-1.2204026393,0.1766980636 H,0,1.3276358683,-2.147428373,-0.344441005 H,0,1.1124464653,-1.3004221549,1.2605633143 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) 2.6537 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.468 calculate D2E/DX2 analytically ! ! R6 R(1,7) 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(4,9) 1.3933 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) 1.3933 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) 2.6536 calculate D2E/DX2 analytically ! ! R21 R(11,16) 2.4681 calculate D2E/DX2 analytically ! ! R22 R(12,14) 2.468 calculate D2E/DX2 analytically ! ! R23 R(13,14) 2.6537 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.087 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.4241 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 100.2785 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 64.3879 calculate D2E/DX2 analytically ! ! A4 A(2,1,7) 118.9367 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 78.3244 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 111.6357 calculate D2E/DX2 analytically ! ! A7 A(3,1,7) 119.7254 calculate D2E/DX2 analytically ! ! A8 A(4,1,7) 103.5006 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 41.6119 calculate D2E/DX2 analytically ! ! A10 A(5,1,7) 115.8952 calculate D2E/DX2 analytically ! ! A11 A(6,1,7) 115.067 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 103.5022 calculate D2E/DX2 analytically ! ! A13 A(2,4,3) 41.6121 calculate D2E/DX2 analytically ! ! A14 A(2,4,5) 111.6485 calculate D2E/DX2 analytically ! ! A15 A(2,4,6) 64.3851 calculate D2E/DX2 analytically ! ! A16 A(2,4,9) 115.0584 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 78.3269 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 100.2667 calculate D2E/DX2 analytically ! ! A19 A(3,4,9) 115.9052 calculate D2E/DX2 analytically ! ! A20 A(5,4,6) 114.4236 calculate D2E/DX2 analytically ! ! A21 A(5,4,9) 119.7234 calculate D2E/DX2 analytically ! ! A22 A(6,4,9) 118.9385 calculate D2E/DX2 analytically ! ! A23 A(1,7,8) 117.1443 calculate D2E/DX2 analytically ! ! A24 A(1,7,9) 76.4993 calculate D2E/DX2 analytically ! ! A25 A(1,7,11) 122.2678 calculate D2E/DX2 analytically ! ! A26 A(8,7,9) 99.8381 calculate D2E/DX2 analytically ! ! A27 A(8,7,11) 117.1444 calculate D2E/DX2 analytically ! ! A28 A(9,7,11) 76.4979 calculate D2E/DX2 analytically ! ! A29 A(4,9,7) 76.4979 calculate D2E/DX2 analytically ! ! A30 A(4,9,10) 117.1444 calculate D2E/DX2 analytically ! ! A31 A(4,9,14) 122.2678 calculate D2E/DX2 analytically ! ! A32 A(7,9,10) 99.8381 calculate D2E/DX2 analytically ! ! A33 A(7,9,14) 76.4993 calculate D2E/DX2 analytically ! ! A34 A(10,9,14) 117.1444 calculate D2E/DX2 analytically ! ! A35 A(7,11,12) 118.9385 calculate D2E/DX2 analytically ! ! A36 A(7,11,13) 119.7233 calculate D2E/DX2 analytically ! ! A37 A(7,11,14) 103.5022 calculate D2E/DX2 analytically ! ! A38 A(7,11,15) 115.9053 calculate D2E/DX2 analytically ! ! A39 A(7,11,16) 115.0585 calculate D2E/DX2 analytically ! ! A40 A(12,11,13) 114.4236 calculate D2E/DX2 analytically ! ! A41 A(12,11,15) 100.2667 calculate D2E/DX2 analytically ! ! A42 A(12,11,16) 64.3852 calculate D2E/DX2 analytically ! ! A43 A(13,11,15) 78.3269 calculate D2E/DX2 analytically ! ! A44 A(13,11,16) 111.6485 calculate D2E/DX2 analytically ! ! A45 A(15,11,16) 41.6121 calculate D2E/DX2 analytically ! ! A46 A(9,14,11) 103.5006 calculate D2E/DX2 analytically ! ! A47 A(9,14,12) 115.0671 calculate D2E/DX2 analytically ! ! A48 A(9,14,13) 115.8953 calculate D2E/DX2 analytically ! ! A49 A(9,14,15) 119.7254 calculate D2E/DX2 analytically ! ! A50 A(9,14,16) 118.9366 calculate D2E/DX2 analytically ! ! A51 A(12,14,13) 41.6119 calculate D2E/DX2 analytically ! ! A52 A(12,14,15) 111.6357 calculate D2E/DX2 analytically ! ! A53 A(12,14,16) 64.388 calculate D2E/DX2 analytically ! ! A54 A(13,14,15) 78.3244 calculate D2E/DX2 analytically ! ! A55 A(13,14,16) 100.2786 calculate D2E/DX2 analytically ! ! A56 A(15,14,16) 114.424 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,9) -0.0113 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) 167.5019 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,9) -98.2328 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,11) -34.0539 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,8) 18.2145 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,9) 112.4798 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,11) 176.6587 calculate D2E/DX2 analytically ! ! D8 D(4,1,7,8) -94.2597 calculate D2E/DX2 analytically ! ! D9 D(4,1,7,9) 0.0055 calculate D2E/DX2 analytically ! ! D10 D(4,1,7,11) 64.1844 calculate D2E/DX2 analytically ! ! D11 D(5,1,7,8) -72.8255 calculate D2E/DX2 analytically ! ! D12 D(5,1,7,9) 21.4398 calculate D2E/DX2 analytically ! ! D13 D(5,1,7,11) 85.6187 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,8) -119.1591 calculate D2E/DX2 analytically ! ! D15 D(6,1,7,9) -24.8939 calculate D2E/DX2 analytically ! ! D16 D(6,1,7,11) 39.285 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,7) 0.0055 calculate D2E/DX2 analytically ! ! D18 D(1,4,9,10) 94.2701 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,14) -64.174 calculate D2E/DX2 analytically ! ! D20 D(2,4,9,7) 24.9088 calculate D2E/DX2 analytically ! ! D21 D(2,4,9,10) 119.1734 calculate D2E/DX2 analytically ! ! D22 D(2,4,9,14) -39.2707 calculate D2E/DX2 analytically ! ! D23 D(3,4,9,7) -21.425 calculate D2E/DX2 analytically ! ! D24 D(3,4,9,10) 72.8395 calculate D2E/DX2 analytically ! ! D25 D(3,4,9,14) -85.6046 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,7) -112.4728 calculate D2E/DX2 analytically ! ! D27 D(5,4,9,10) -18.2083 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,14) -176.6524 calculate D2E/DX2 analytically ! ! D29 D(6,4,9,7) 98.2413 calculate D2E/DX2 analytically ! ! D30 D(6,4,9,10) -167.4942 calculate D2E/DX2 analytically ! ! D31 D(6,4,9,14) 34.0617 calculate D2E/DX2 analytically ! ! D32 D(1,7,9,4) -0.0088 calculate D2E/DX2 analytically ! ! D33 D(1,7,9,10) -115.7664 calculate D2E/DX2 analytically ! ! D34 D(1,7,9,14) 128.4759 calculate D2E/DX2 analytically ! ! D35 D(8,7,9,4) 115.749 calculate D2E/DX2 analytically ! ! D36 D(8,7,9,10) -0.0087 calculate D2E/DX2 analytically ! ! D37 D(8,7,9,14) -115.7664 calculate D2E/DX2 analytically ! ! D38 D(11,7,9,4) -128.4934 calculate D2E/DX2 analytically ! ! D39 D(11,7,9,10) 115.7489 calculate D2E/DX2 analytically ! ! D40 D(11,7,9,14) -0.0088 calculate D2E/DX2 analytically ! ! D41 D(1,7,11,12) 34.0618 calculate D2E/DX2 analytically ! ! D42 D(1,7,11,13) -176.6524 calculate D2E/DX2 analytically ! ! D43 D(1,7,11,14) -64.174 calculate D2E/DX2 analytically ! ! D44 D(1,7,11,15) -85.6046 calculate D2E/DX2 analytically ! ! D45 D(1,7,11,16) -39.2707 calculate D2E/DX2 analytically ! ! D46 D(8,7,11,12) -167.494 calculate D2E/DX2 analytically ! ! D47 D(8,7,11,13) -18.2083 calculate D2E/DX2 analytically ! ! D48 D(8,7,11,14) 94.2701 calculate D2E/DX2 analytically ! ! D49 D(8,7,11,15) 72.8395 calculate D2E/DX2 analytically ! ! D50 D(8,7,11,16) 119.1734 calculate D2E/DX2 analytically ! ! D51 D(9,7,11,12) 98.2414 calculate D2E/DX2 analytically ! ! D52 D(9,7,11,13) -112.4729 calculate D2E/DX2 analytically ! ! D53 D(9,7,11,14) 0.0055 calculate D2E/DX2 analytically ! ! D54 D(9,7,11,15) -21.425 calculate D2E/DX2 analytically ! ! D55 D(9,7,11,16) 24.9088 calculate D2E/DX2 analytically ! ! D56 D(4,9,14,11) 64.1845 calculate D2E/DX2 analytically ! ! D57 D(4,9,14,12) 39.2851 calculate D2E/DX2 analytically ! ! D58 D(4,9,14,13) 85.6188 calculate D2E/DX2 analytically ! ! D59 D(4,9,14,15) 176.6588 calculate D2E/DX2 analytically ! ! D60 D(4,9,14,16) -34.054 calculate D2E/DX2 analytically ! ! D61 D(7,9,14,11) 0.0055 calculate D2E/DX2 analytically ! ! D62 D(7,9,14,12) -24.8939 calculate D2E/DX2 analytically ! ! D63 D(7,9,14,13) 21.4399 calculate D2E/DX2 analytically ! ! D64 D(7,9,14,15) 112.4799 calculate D2E/DX2 analytically ! ! D65 D(7,9,14,16) -98.2329 calculate D2E/DX2 analytically ! ! D66 D(10,9,14,11) -94.2597 calculate D2E/DX2 analytically ! ! D67 D(10,9,14,12) -119.1591 calculate D2E/DX2 analytically ! ! D68 D(10,9,14,13) -72.8254 calculate D2E/DX2 analytically ! ! D69 D(10,9,14,15) 18.2146 calculate D2E/DX2 analytically ! ! D70 D(10,9,14,16) 167.5018 calculate D2E/DX2 analytically ! ! D71 D(7,11,14,9) -0.0114 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 -1.102748 1.220391 0.176777 2 1 0 -1.112378 1.300378 1.260645 3 1 0 -1.327629 2.147433 -0.344326 4 6 0 1.103409 1.219875 0.176547 5 1 0 1.328675 2.146695 -0.344784 6 1 0 1.113236 1.300093 1.260396 7 6 0 -1.428357 0.000393 -0.412056 8 1 0 -1.614816 0.000542 -1.487157 9 6 0 1.428361 -0.000387 -0.412110 10 1 0 1.614780 -0.000503 -1.487218 11 6 0 -1.103381 -1.219886 0.176551 12 1 0 -1.113169 -1.300139 1.260397 13 1 0 -1.328667 -2.146691 -0.344801 14 6 0 1.102774 -1.220403 0.176698 15 1 0 1.327636 -2.147428 -0.344441 16 1 0 1.112446 -1.300422 1.260563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086858 0.000000 3 H 1.086980 1.827503 0.000000 4 C 2.206158 2.468089 2.653605 0.000000 5 H 2.653655 3.041775 2.656304 1.086981 0.000000 6 H 2.468029 2.225614 3.041536 1.086857 1.827499 7 C 1.393248 2.141899 2.150468 2.871137 3.494619 8 H 2.125776 3.080980 2.449016 3.412247 3.817739 9 C 2.871168 3.308392 3.494740 1.393252 2.150450 10 H 3.412393 4.084169 3.818063 2.125779 2.448974 11 C 2.440278 2.743551 3.414738 3.289735 4.185757 12 H 2.743613 2.600517 3.808789 3.526814 4.518835 13 H 3.414722 3.808743 4.294124 4.185757 5.049220 14 C 3.289651 3.526496 4.185767 2.440277 3.414722 15 H 4.185767 4.518555 5.049383 3.414738 4.294124 16 H 3.526497 3.422573 4.518555 2.743550 3.808742 6 7 8 9 10 6 H 0.000000 7 C 3.308475 0.000000 8 H 4.084134 1.091151 0.000000 9 C 2.141921 2.856718 3.227484 0.000000 10 H 3.080987 3.227484 3.229596 1.091151 0.000000 11 C 3.526812 1.393251 2.125779 2.871136 3.412246 12 H 3.423169 2.141921 3.080986 3.308476 4.084134 13 H 4.518834 2.150449 2.448973 3.494618 3.817737 14 C 2.743612 2.871166 3.412392 1.393248 2.125776 15 H 3.808789 3.494740 3.818062 2.150468 2.449016 16 H 2.600515 3.308392 4.084169 2.141898 3.080979 11 12 13 14 15 11 C 0.000000 12 H 1.086857 0.000000 13 H 1.086981 1.827498 0.000000 14 C 2.206155 2.468029 2.653653 0.000000 15 H 2.653603 3.041535 2.656303 1.086980 0.000000 16 H 2.468088 2.225616 3.041775 1.086858 1.827502 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 1.103005 -1.220172 0.177131 2 1 0 1.112650 -1.300157 1.260999 3 1 0 1.328072 -2.147168 -0.343972 4 6 0 -1.103153 -1.220100 0.176901 5 1 0 -1.328232 -2.146966 -0.344430 6 1 0 -1.112964 -1.300321 1.260750 7 6 0 1.428367 -0.000108 -0.411702 8 1 0 1.614826 -0.000220 -1.486803 9 6 0 -1.428351 0.000096 -0.411756 10 1 0 -1.614770 0.000174 -1.486864 11 6 0 1.103145 1.220106 0.176905 12 1 0 1.112917 1.300360 1.260751 13 1 0 1.328244 2.146956 -0.344447 14 6 0 -1.103010 1.220177 0.177052 15 1 0 -1.328059 2.147157 -0.344087 16 1 0 -1.112699 1.300195 1.260917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421994 3.5680859 2.2807083 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 225.1566194858 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: KM_BO_REOP.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) = -234.543093037 A.U. after 1 cycles Convg = 0.2506D-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 4.38D-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 5.092655 0.370468 0.364837 0.107737 -0.007194 -0.013128 2 H 0.370468 0.575642 -0.041535 -0.013128 0.000863 -0.003868 3 H 0.364837 -0.041535 0.567527 -0.007196 -0.001475 0.000863 4 C 0.107737 -0.013128 -0.007196 5.092671 0.364836 0.370468 5 H -0.007194 0.000863 -0.001475 0.364836 0.567531 -0.041536 6 H -0.013128 -0.003868 0.000863 0.370468 -0.041536 0.575635 7 C 0.566543 -0.035404 -0.025867 -0.023341 0.000375 -0.001342 8 H -0.054238 0.005751 -0.007039 0.000339 0.000054 -0.000052 9 C -0.023345 -0.001342 0.000375 0.566537 -0.025868 -0.035400 10 H 0.000339 -0.000052 0.000054 -0.054237 -0.007039 0.005751 11 C -0.042817 -0.008933 0.005212 -0.021207 0.000207 0.001183 12 H -0.008933 0.004999 -0.000054 0.001183 -0.000008 -0.000174 13 H 0.005212 -0.000054 -0.000208 0.000207 -0.000002 -0.000008 14 C -0.021204 0.001184 0.000207 -0.042817 0.005212 -0.008933 15 H 0.000207 -0.000008 -0.000002 0.005212 -0.000208 -0.000054 16 H 0.001184 -0.000174 -0.000008 -0.008933 -0.000054 0.004999 7 8 9 10 11 12 1 C 0.566543 -0.054238 -0.023345 0.000339 -0.042817 -0.008933 2 H -0.035404 0.005751 -0.001342 -0.000052 -0.008933 0.004999 3 H -0.025867 -0.007039 0.000375 0.000054 0.005212 -0.000054 4 C -0.023341 0.000339 0.566537 -0.054237 -0.021207 0.001183 5 H 0.000375 0.000054 -0.025868 -0.007039 0.000207 -0.000008 6 H -0.001342 -0.000052 -0.035400 0.005751 0.001183 -0.000174 7 C 4.723901 0.377114 -0.041609 -0.001130 0.566536 -0.035400 8 H 0.377114 0.617650 -0.001130 -0.000315 -0.054237 0.005751 9 C -0.041609 -0.001130 4.723901 0.377114 -0.023341 -0.001342 10 H -0.001130 -0.000315 0.377114 0.617650 0.000339 -0.000052 11 C 0.566536 -0.054237 -0.023341 0.000339 5.092671 0.370468 12 H -0.035400 0.005751 -0.001342 -0.000052 0.370468 0.575635 13 H -0.025868 -0.007039 0.000375 0.000054 0.364836 -0.041536 14 C -0.023345 0.000339 0.566543 -0.054238 0.107737 -0.013128 15 H 0.000375 0.000054 -0.025867 -0.007039 -0.007196 0.000863 16 H -0.001342 -0.000052 -0.035404 0.005751 -0.013128 -0.003868 13 14 15 16 1 C 0.005212 -0.021204 0.000207 0.001184 2 H -0.000054 0.001184 -0.000008 -0.000174 3 H -0.000208 0.000207 -0.000002 -0.000008 4 C 0.000207 -0.042817 0.005212 -0.008933 5 H -0.000002 0.005212 -0.000208 -0.000054 6 H -0.000008 -0.008933 -0.000054 0.004999 7 C -0.025868 -0.023345 0.000375 -0.001342 8 H -0.007039 0.000339 0.000054 -0.000052 9 C 0.000375 0.566543 -0.025867 -0.035404 10 H 0.000054 -0.054238 -0.007039 0.005751 11 C 0.364836 0.107737 -0.007196 -0.013128 12 H -0.041536 -0.013128 0.000863 -0.003868 13 H 0.567531 -0.007194 -0.001475 0.000863 14 C -0.007194 5.092655 0.364837 0.370468 15 H -0.001475 0.364837 0.567527 -0.041535 16 H 0.000863 0.370468 -0.041535 0.575642 Mulliken atomic charges: 1 1 C -0.338323 2 H 0.145591 3 H 0.144309 4 C -0.338332 5 H 0.144305 6 H 0.145596 7 C -0.020196 8 H 0.117049 9 C -0.020196 10 H 0.117049 11 C -0.338331 12 H 0.145596 13 H 0.144305 14 C -0.338323 15 H 0.144309 16 H 0.145591 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048423 4 C -0.048431 7 C 0.096853 9 C 0.096853 11 C -0.048430 14 C -0.048423 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081513 2 H -0.013916 3 H -0.008557 4 C 0.081487 5 H -0.008566 6 H -0.013908 7 C -0.122209 8 H 0.004157 9 C -0.122209 10 H 0.004157 11 C 0.081488 12 H -0.013909 13 H -0.008567 14 C 0.081514 15 H -0.008558 16 H -0.013916 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059040 2 H 0.000000 3 H 0.000000 4 C 0.059012 5 H 0.000000 6 H 0.000000 7 C -0.118052 8 H 0.000000 9 C -0.118052 10 H 0.000000 11 C 0.059013 12 H 0.000000 13 H 0.000000 14 C 0.059040 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.4629 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= 0.0002 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5981 YY= 2.3211 ZZ= 2.2771 XY= 0.0002 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0001 ZZZ= 1.2147 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5280 XZZ= -0.0001 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0310 YYYY= -319.1225 ZZZZ= -94.8284 XXXY= 0.0012 XXXZ= -0.0037 YYYX= -0.0017 YYYZ= 0.0017 ZZZX= -0.0027 ZZZY= 0.0018 XXYY= -119.4666 XXZZ= -79.0002 YYZZ= -70.2655 XXYZ= 0.0006 YYXZ= -0.0009 ZZXY= 0.0012 N-N= 2.251566194858D+02 E-N=-9.924607343491D+02 KE= 2.321695295685D+02 Exact polarizability: 72.786 0.001 80.957 0.000 0.000 55.245 Approx polarizability: 124.857 0.002 140.124 0.001 -0.001 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 -8.0673 -0.0005 -0.0003 0.0002 15.1669 Low frequencies --- 17.3798 135.5563 261.8476 ****** 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 135.5013 261.8476 Red. masses -- 9.1597 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 -0.20 0.01 -0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 16 1 0.15 -0.04 -0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01 4 5 6 A A A Frequencies -- 339.4044 384.9945 401.5332 Red. masses -- 4.4919 2.0937 1.7248 Frc consts -- 0.3049 0.1828 0.1638 IR Inten -- 0.0000 6.3206 1.9709 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 0.01 -0.09 -0.03 2 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 0.27 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 -0.24 0.15 0.04 -0.02 0.00 0.08 -0.02 0.04 0.28 16 1 -0.21 0.16 0.05 -0.25 -0.06 0.09 0.08 -0.37 0.05 7 8 9 A A A Frequencies -- 404.0472 437.1646 747.6047 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 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13 16 1 0.17 0.20 -0.06 0.11 -0.32 0.04 -0.22 0.08 0.01 10 11 12 A A A Frequencies -- 769.5269 783.2818 831.8080 Red. masses -- 1.4515 1.1066 1.0966 Frc consts -- 0.5064 0.4000 0.4470 IR Inten -- 39.7865 1.7051 23.3136 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 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 16 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 14 15 A A A Frequencies -- 865.0270 960.7018 982.0030 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 -0.03 -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 0.03 -0.06 -0.01 0.01 -0.03 -0.04 -0.02 0.01 15 1 -0.30 0.08 0.17 0.20 0.17 0.16 0.35 0.02 -0.07 16 1 0.29 -0.16 -0.04 -0.22 -0.28 -0.01 0.28 0.02 0.00 16 17 18 A A A Frequencies -- 989.4790 1013.1397 1020.3276 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 -0.16 -0.17 -0.16 0.37 0.15 0.03 0.33 0.07 -0.03 16 1 0.24 0.27 0.01 0.25 0.01 0.01 0.36 0.01 -0.01 19 20 21 A A A Frequencies -- 1037.4452 1040.7830 1080.0807 Red. masses -- 1.4369 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 -0.14 -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 0.12 -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 -0.11 -0.25 -0.21 -0.13 0.18 0.20 0.13 0.16 0.10 16 1 -0.24 0.08 0.00 0.20 -0.07 -0.01 -0.31 -0.03 0.03 22 23 24 A A A Frequencies -- 1081.3797 1284.8667 1286.6645 Red. masses -- 1.3304 1.3793 2.1733 Frc consts -- 0.9166 1.3416 2.1198 IR Inten -- 7.2713 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 0.05 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 -0.05 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 -0.06 -0.18 -0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 16 1 0.37 0.09 -0.02 -0.18 -0.21 -0.04 0.04 0.43 0.07 25 26 27 A A A Frequencies -- 1293.9474 1305.2656 1447.7150 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 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 16 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 28 29 30 A A A Frequencies -- 1460.1281 1542.4745 1556.7160 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 0.20 -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 0.03 0.19 0.31 0.03 0.16 0.34 0.02 0.16 0.33 16 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 31 32 33 A A A Frequencies -- 1575.2055 1639.2476 3134.8388 Red. masses -- 1.8789 3.4702 1.0844 Frc consts -- 2.7468 5.4940 6.2785 IR Inten -- 0.2016 0.0000 8.5987 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 -0.05 0.05 0.26 -0.01 -0.01 0.20 0.02 -0.10 0.06 16 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 -0.03 34 35 36 A A A Frequencies -- 3138.0434 3147.7726 3151.7386 Red. masses -- 1.0856 1.0583 1.0615 Frc consts -- 6.2986 6.1780 6.2124 IR Inten -- 33.3451 0.0000 10.6991 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 -0.02 0.09 -0.05 0.06 -0.26 0.16 0.06 -0.25 0.15 16 1 0.00 0.00 0.01 0.00 -0.02 -0.39 -0.01 -0.02 -0.39 37 38 39 A A A Frequencies -- 3157.2689 3162.8936 3226.1213 Red. masses -- 1.0553 1.0596 1.1165 Frc consts -- 6.1977 6.2454 6.8468 IR Inten -- 31.5338 5.3154 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 0.07 -0.29 0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 16 1 0.00 -0.02 -0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 40 41 42 A A A Frequencies -- 3227.2109 3237.4397 3241.2081 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2106 14.6174 48.4198 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 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 16 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 406.27199 505.80094 791.30733 X 1.00000 0.00002 -0.00002 Y -0.00002 1.00000 0.00002 Z 0.00002 -0.00002 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 369549.5 (Joules/Mol) 88.32444 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.96 376.74 488.33 553.92 577.72 (Kelvin) 581.33 628.98 1075.64 1107.18 1126.97 1196.78 1244.58 1382.23 1412.88 1423.64 1457.68 1468.02 1492.65 1497.45 1553.99 1555.86 1848.63 1851.22 1861.70 1877.98 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 0.609615D-51 -51.214944 -117.926767 Total V=0 0.336702D+14 13.527245 31.147634 Vib (Bot) 0.144491D-63 -63.840159 -146.997398 Vib (Bot) 1 0.150241D+01 0.176789 0.407071 Vib (Bot) 2 0.741098D+00 -0.130124 -0.299622 Vib (Bot) 3 0.547297D+00 -0.261777 -0.602764 Vib (Bot) 4 0.467985D+00 -0.329768 -0.759319 Vib (Bot) 5 0.443391D+00 -0.353213 -0.813304 Vib (Bot) 6 0.439817D+00 -0.356728 -0.821397 Vib (Bot) 7 0.396328D+00 -0.401945 -0.925513 Vib (V=0) 0.798051D+01 0.902031 2.077003 Vib (V=0) 1 0.208343D+01 0.318778 0.734014 Vib (V=0) 2 0.139399D+01 0.144261 0.332173 Vib (V=0) 3 0.124131D+01 0.093879 0.216164 Vib (V=0) 4 0.118484D+01 0.073661 0.169610 Vib (V=0) 5 0.116828D+01 0.067546 0.155531 Vib (V=0) 6 0.116591D+01 0.066666 0.153504 Vib (V=0) 7 0.113803D+01 0.056152 0.129294 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 -0.000010548 -0.000009668 0.000008988 2 1 -0.000006096 -0.000000302 -0.000008508 3 1 -0.000008717 -0.000002454 -0.000001090 4 6 0.000010969 -0.000008166 0.000009738 5 1 0.000008532 -0.000001779 0.000000260 6 1 0.000006444 -0.000002099 -0.000008497 7 6 -0.000015489 0.000000466 -0.000017731 8 1 0.000002321 0.000000048 0.000016598 9 6 0.000015503 0.000000396 -0.000017756 10 1 -0.000002302 -0.000000014 0.000016605 11 6 -0.000010779 0.000007704 0.000009948 12 1 -0.000006398 0.000002097 -0.000008449 13 1 -0.000008521 0.000001776 0.000000247 14 6 0.000010347 0.000009289 0.000009263 15 1 0.000008712 0.000002414 -0.000001152 16 1 0.000006025 0.000000291 -0.000008464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017756 RMS 0.000008617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016752 RMS 0.000003634 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: R19 R3 R23 R4 R20 1 -0.33993 0.33993 -0.23878 0.23878 -0.23876 R8 R21 R7 R22 R5 1 0.23876 -0.13679 0.13679 -0.13675 0.13675 Angle between quadratic step and forces= 66.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019458 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R2 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R3 4.16903 0.00001 0.00000 0.00119 0.00119 4.17022 R4 5.01468 0.00001 0.00000 0.00114 0.00114 5.01582 R5 4.66390 0.00000 0.00000 0.00090 0.00090 4.66480 R6 2.63286 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R7 4.66401 0.00000 0.00000 0.00079 0.00079 4.66480 R8 5.01459 0.00001 0.00000 0.00123 0.00123 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 -0.00005 -0.00005 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 5.01458 0.00001 0.00000 0.00123 0.00123 5.01581 R21 4.66401 0.00000 0.00000 0.00079 0.00079 4.66480 R22 4.66390 0.00000 0.00000 0.00091 0.00091 4.66480 R23 5.01468 0.00001 0.00000 0.00114 0.00114 5.01582 R24 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R25 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 A1 1.99708 0.00000 0.00000 0.00005 0.00005 1.99713 A2 1.75019 0.00000 0.00000 -0.00024 -0.00024 1.74995 A3 1.12378 0.00000 0.00000 -0.00004 -0.00004 1.12374 A4 2.07584 0.00000 0.00000 0.00005 0.00005 2.07589 A5 1.36702 0.00000 0.00000 0.00019 0.00019 1.36720 A6 1.94841 0.00000 0.00000 0.00014 0.00014 1.94856 A7 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A8 1.80643 0.00000 0.00000 -0.00011 -0.00011 1.80632 A9 0.72626 0.00000 0.00000 -0.00016 -0.00016 0.72611 A10 2.02275 0.00000 0.00000 -0.00009 -0.00009 2.02267 A11 2.00830 0.00000 0.00000 -0.00022 -0.00022 2.00807 A12 1.80645 0.00000 0.00000 -0.00014 -0.00014 1.80632 A13 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A14 1.94863 0.00000 0.00000 -0.00007 -0.00007 1.94856 A15 1.12373 0.00000 0.00000 0.00001 0.00001 1.12374 A16 2.00815 0.00000 0.00000 -0.00008 -0.00008 2.00807 A17 1.36706 0.00000 0.00000 0.00014 0.00014 1.36721 A18 1.74998 0.00000 0.00000 -0.00003 -0.00003 1.74995 A19 2.02293 0.00000 0.00000 -0.00026 -0.00026 2.02267 A20 1.99707 0.00000 0.00000 0.00006 0.00006 1.99713 A21 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A22 2.07587 0.00000 0.00000 0.00002 0.00002 2.07589 A23 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A24 1.33516 0.00000 0.00000 0.00011 0.00011 1.33527 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 1.33514 0.00000 0.00000 0.00014 0.00014 1.33528 A29 1.33514 0.00000 0.00000 0.00013 0.00013 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 1.33516 0.00000 0.00000 0.00011 0.00011 1.33527 A34 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A35 2.07587 0.00000 0.00000 0.00002 0.00002 2.07589 A36 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A37 1.80645 0.00000 0.00000 -0.00014 -0.00014 1.80632 A38 2.02293 0.00000 0.00000 -0.00026 -0.00026 2.02267 A39 2.00815 0.00000 0.00000 -0.00008 -0.00008 2.00807 A40 1.99707 0.00000 0.00000 0.00006 0.00006 1.99712 A41 1.74998 0.00000 0.00000 -0.00003 -0.00003 1.74995 A42 1.12373 0.00000 0.00000 0.00001 0.00001 1.12374 A43 1.36706 0.00000 0.00000 0.00014 0.00014 1.36721 A44 1.94863 0.00000 0.00000 -0.00007 -0.00007 1.94856 A45 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A46 1.80643 0.00000 0.00000 -0.00011 -0.00011 1.80632 A47 2.00830 0.00000 0.00000 -0.00022 -0.00022 2.00807 A48 2.02275 0.00000 0.00000 -0.00009 -0.00009 2.02267 A49 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A50 2.07584 0.00000 0.00000 0.00005 0.00005 2.07589 A51 0.72626 0.00000 0.00000 -0.00016 -0.00016 0.72611 A52 1.94841 0.00000 0.00000 0.00014 0.00014 1.94856 A53 1.12378 0.00000 0.00000 -0.00004 -0.00004 1.12374 A54 1.36702 0.00000 0.00000 0.00019 0.00019 1.36720 A55 1.75019 0.00000 0.00000 -0.00024 -0.00024 1.74995 A56 1.99708 0.00000 0.00000 0.00005 0.00005 1.99713 D1 -0.00020 0.00000 0.00000 0.00019 0.00019 0.00000 D2 2.92346 0.00000 0.00000 0.00001 0.00001 2.92347 D3 -1.71449 0.00000 0.00000 0.00012 0.00012 -1.71436 D4 -0.59435 0.00000 0.00000 0.00037 0.00037 -0.59398 D5 0.31790 0.00000 0.00000 -0.00018 -0.00018 0.31772 D6 1.96314 0.00000 0.00000 -0.00007 -0.00007 1.96307 D7 3.08328 0.00000 0.00000 0.00017 0.00017 3.08345 D8 -1.64514 0.00000 0.00000 -0.00021 -0.00021 -1.64535 D9 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00000 D10 1.12023 0.00000 0.00000 0.00015 0.00015 1.12038 D11 -1.27104 0.00000 0.00000 -0.00036 -0.00036 -1.27141 D12 0.37420 0.00000 0.00000 -0.00025 -0.00025 0.37394 D13 1.49433 0.00000 0.00000 0.00000 0.00000 1.49432 D14 -2.07972 0.00000 0.00000 -0.00012 -0.00012 -2.07984 D15 -0.43448 0.00000 0.00000 -0.00001 -0.00001 -0.43449 D16 0.68565 0.00000 0.00000 0.00024 0.00024 0.68589 D17 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00000 D18 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D19 -1.12005 0.00000 0.00000 -0.00033 -0.00033 -1.12038 D20 0.43474 0.00000 0.00000 -0.00025 -0.00025 0.43449 D21 2.07997 0.00000 0.00000 -0.00012 -0.00012 2.07984 D22 -0.68540 0.00000 0.00000 -0.00048 -0.00048 -0.68588 D23 -0.37394 0.00000 0.00000 0.00000 0.00000 -0.37394 D24 1.27129 0.00000 0.00000 0.00012 0.00012 1.27141 D25 -1.49408 0.00000 0.00000 -0.00023 -0.00023 -1.49432 D26 -1.96302 0.00000 0.00000 -0.00005 -0.00005 -1.96307 D27 -0.31779 0.00000 0.00000 0.00008 0.00008 -0.31772 D28 -3.08317 0.00000 0.00000 -0.00028 -0.00028 -3.08344 D29 1.71463 0.00000 0.00000 -0.00027 -0.00027 1.71437 D30 -2.92332 0.00000 0.00000 -0.00014 -0.00014 -2.92347 D31 0.59449 0.00000 0.00000 -0.00050 -0.00050 0.59399 D32 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D33 -2.02050 0.00000 0.00000 0.00011 0.00011 -2.02040 D34 2.24233 0.00000 0.00000 0.00007 0.00007 2.24240 D35 2.02020 0.00000 0.00000 0.00019 0.00019 2.02039 D36 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D37 -2.02050 0.00000 0.00000 0.00011 0.00011 -2.02040 D38 -2.24263 0.00000 0.00000 0.00023 0.00023 -2.24241 D39 2.02020 0.00000 0.00000 0.00019 0.00019 2.02039 D40 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D41 0.59449 0.00000 0.00000 -0.00050 -0.00050 0.59399 D42 -3.08317 0.00000 0.00000 -0.00028 -0.00028 -3.08344 D43 -1.12005 0.00000 0.00000 -0.00033 -0.00033 -1.12038 D44 -1.49408 0.00000 0.00000 -0.00023 -0.00023 -1.49432 D45 -0.68540 0.00000 0.00000 -0.00048 -0.00048 -0.68588 D46 -2.92332 0.00000 0.00000 -0.00014 -0.00014 -2.92347 D47 -0.31779 0.00000 0.00000 0.00008 0.00008 -0.31772 D48 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D49 1.27129 0.00000 0.00000 0.00012 0.00012 1.27141 D50 2.07997 0.00000 0.00000 -0.00012 -0.00012 2.07984 D51 1.71464 0.00000 0.00000 -0.00027 -0.00027 1.71437 D52 -1.96302 0.00000 0.00000 -0.00004 -0.00004 -1.96307 D53 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00000 D54 -0.37394 0.00000 0.00000 0.00000 0.00000 -0.37394 D55 0.43474 0.00000 0.00000 -0.00025 -0.00025 0.43449 D56 1.12023 0.00000 0.00000 0.00015 0.00015 1.12038 D57 0.68565 0.00000 0.00000 0.00024 0.00024 0.68589 D58 1.49433 0.00000 0.00000 -0.00001 -0.00001 1.49432 D59 3.08328 0.00000 0.00000 0.00017 0.00017 3.08345 D60 -0.59435 0.00000 0.00000 0.00037 0.00037 -0.59398 D61 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00000 D62 -0.43448 0.00000 0.00000 -0.00001 -0.00001 -0.43449 D63 0.37420 0.00000 0.00000 -0.00025 -0.00025 0.37395 D64 1.96314 0.00000 0.00000 -0.00007 -0.00007 1.96307 D65 -1.71449 0.00000 0.00000 0.00013 0.00013 -1.71436 D66 -1.64514 0.00000 0.00000 -0.00021 -0.00021 -1.64535 D67 -2.07972 0.00000 0.00000 -0.00012 -0.00012 -2.07984 D68 -1.27104 0.00000 0.00000 -0.00036 -0.00036 -1.27141 D69 0.31791 0.00000 0.00000 -0.00019 -0.00019 0.31772 D70 2.92346 0.00000 0.00000 0.00001 0.00001 2.92347 D71 -0.00020 0.00000 0.00000 0.00019 0.00019 -0.00001 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000760 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-3.598582D-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) 2.6537 -DE/DX = 0.0 ! ! R5 R(1,6) 2.468 -DE/DX = 0.0 ! ! R6 R(1,7) 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(4,9) 1.3933 -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) 1.3933 -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) 2.6536 -DE/DX = 0.0 ! ! R21 R(11,16) 2.4681 -DE/DX = 0.0 ! ! R22 R(12,14) 2.468 -DE/DX = 0.0 ! ! R23 R(13,14) 2.6537 -DE/DX = 0.0 ! ! R24 R(14,15) 1.087 -DE/DX = 0.0 ! ! R25 R(14,16) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4241 -DE/DX = 0.0 ! ! A2 A(2,1,5) 100.2785 -DE/DX = 0.0 ! ! A3 A(2,1,6) 64.3879 -DE/DX = 0.0 ! ! A4 A(2,1,7) 118.9367 -DE/DX = 0.0 ! ! A5 A(3,1,5) 78.3244 -DE/DX = 0.0 ! ! A6 A(3,1,6) 111.6357 -DE/DX = 0.0 ! ! A7 A(3,1,7) 119.7254 -DE/DX = 0.0 ! ! A8 A(4,1,7) 103.5006 -DE/DX = 0.0 ! ! A9 A(5,1,6) 41.6119 -DE/DX = 0.0 ! ! A10 A(5,1,7) 115.8952 -DE/DX = 0.0 ! ! A11 A(6,1,7) 115.067 -DE/DX = 0.0 ! ! A12 A(1,4,9) 103.5022 -DE/DX = 0.0 ! ! A13 A(2,4,3) 41.6121 -DE/DX = 0.0 ! ! A14 A(2,4,5) 111.6485 -DE/DX = 0.0 ! ! A15 A(2,4,6) 64.3851 -DE/DX = 0.0 ! ! A16 A(2,4,9) 115.0584 -DE/DX = 0.0 ! ! A17 A(3,4,5) 78.3269 -DE/DX = 0.0 ! ! A18 A(3,4,6) 100.2667 -DE/DX = 0.0 ! ! A19 A(3,4,9) 115.9052 -DE/DX = 0.0 ! ! A20 A(5,4,6) 114.4236 -DE/DX = 0.0 ! ! A21 A(5,4,9) 119.7234 -DE/DX = 0.0 ! ! A22 A(6,4,9) 118.9385 -DE/DX = 0.0 ! ! A23 A(1,7,8) 117.1443 -DE/DX = 0.0 ! ! A24 A(1,7,9) 76.4993 -DE/DX = 0.0 ! ! A25 A(1,7,11) 122.2678 -DE/DX = 0.0 ! ! A26 A(8,7,9) 99.8381 -DE/DX = 0.0 ! ! A27 A(8,7,11) 117.1444 -DE/DX = 0.0 ! ! A28 A(9,7,11) 76.4979 -DE/DX = 0.0 ! ! A29 A(4,9,7) 76.4979 -DE/DX = 0.0 ! ! A30 A(4,9,10) 117.1444 -DE/DX = 0.0 ! ! A31 A(4,9,14) 122.2678 -DE/DX = 0.0 ! ! A32 A(7,9,10) 99.8381 -DE/DX = 0.0 ! ! A33 A(7,9,14) 76.4993 -DE/DX = 0.0 ! ! A34 A(10,9,14) 117.1444 -DE/DX = 0.0 ! ! A35 A(7,11,12) 118.9385 -DE/DX = 0.0 ! ! A36 A(7,11,13) 119.7233 -DE/DX = 0.0 ! ! A37 A(7,11,14) 103.5022 -DE/DX = 0.0 ! ! A38 A(7,11,15) 115.9053 -DE/DX = 0.0 ! ! A39 A(7,11,16) 115.0585 -DE/DX = 0.0 ! ! A40 A(12,11,13) 114.4236 -DE/DX = 0.0 ! ! A41 A(12,11,15) 100.2667 -DE/DX = 0.0 ! ! A42 A(12,11,16) 64.3852 -DE/DX = 0.0 ! ! A43 A(13,11,15) 78.3269 -DE/DX = 0.0 ! ! A44 A(13,11,16) 111.6485 -DE/DX = 0.0 ! ! A45 A(15,11,16) 41.6121 -DE/DX = 0.0 ! ! A46 A(9,14,11) 103.5006 -DE/DX = 0.0 ! ! A47 A(9,14,12) 115.0671 -DE/DX = 0.0 ! ! A48 A(9,14,13) 115.8953 -DE/DX = 0.0 ! ! A49 A(9,14,15) 119.7254 -DE/DX = 0.0 ! ! A50 A(9,14,16) 118.9366 -DE/DX = 0.0 ! ! A51 A(12,14,13) 41.6119 -DE/DX = 0.0 ! ! A52 A(12,14,15) 111.6357 -DE/DX = 0.0 ! ! A53 A(12,14,16) 64.388 -DE/DX = 0.0 ! ! A54 A(13,14,15) 78.3244 -DE/DX = 0.0 ! ! A55 A(13,14,16) 100.2786 -DE/DX = 0.0 ! ! A56 A(15,14,16) 114.424 -DE/DX = 0.0 ! ! D1 D(7,1,4,9) -0.0113 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) 167.5019 -DE/DX = 0.0 ! ! D3 D(2,1,7,9) -98.2328 -DE/DX = 0.0 ! ! D4 D(2,1,7,11) -34.0539 -DE/DX = 0.0 ! ! D5 D(3,1,7,8) 18.2145 -DE/DX = 0.0 ! ! D6 D(3,1,7,9) 112.4798 -DE/DX = 0.0 ! ! D7 D(3,1,7,11) 176.6587 -DE/DX = 0.0 ! ! D8 D(4,1,7,8) -94.2597 -DE/DX = 0.0 ! ! D9 D(4,1,7,9) 0.0055 -DE/DX = 0.0 ! ! D10 D(4,1,7,11) 64.1844 -DE/DX = 0.0 ! ! D11 D(5,1,7,8) -72.8255 -DE/DX = 0.0 ! ! D12 D(5,1,7,9) 21.4398 -DE/DX = 0.0 ! ! D13 D(5,1,7,11) 85.6187 -DE/DX = 0.0 ! ! D14 D(6,1,7,8) -119.1591 -DE/DX = 0.0 ! ! D15 D(6,1,7,9) -24.8939 -DE/DX = 0.0 ! ! D16 D(6,1,7,11) 39.285 -DE/DX = 0.0 ! ! D17 D(1,4,9,7) 0.0055 -DE/DX = 0.0 ! ! D18 D(1,4,9,10) 94.2701 -DE/DX = 0.0 ! ! D19 D(1,4,9,14) -64.174 -DE/DX = 0.0 ! ! D20 D(2,4,9,7) 24.9088 -DE/DX = 0.0 ! ! D21 D(2,4,9,10) 119.1734 -DE/DX = 0.0 ! ! D22 D(2,4,9,14) -39.2707 -DE/DX = 0.0 ! ! D23 D(3,4,9,7) -21.425 -DE/DX = 0.0 ! ! D24 D(3,4,9,10) 72.8395 -DE/DX = 0.0 ! ! D25 D(3,4,9,14) -85.6046 -DE/DX = 0.0 ! ! D26 D(5,4,9,7) -112.4728 -DE/DX = 0.0 ! ! D27 D(5,4,9,10) -18.2083 -DE/DX = 0.0 ! ! D28 D(5,4,9,14) -176.6524 -DE/DX = 0.0 ! ! D29 D(6,4,9,7) 98.2413 -DE/DX = 0.0 ! ! D30 D(6,4,9,10) -167.4942 -DE/DX = 0.0 ! ! D31 D(6,4,9,14) 34.0617 -DE/DX = 0.0 ! ! D32 D(1,7,9,4) -0.0088 -DE/DX = 0.0 ! ! D33 D(1,7,9,10) -115.7664 -DE/DX = 0.0 ! ! D34 D(1,7,9,14) 128.4759 -DE/DX = 0.0 ! ! D35 D(8,7,9,4) 115.749 -DE/DX = 0.0 ! ! D36 D(8,7,9,10) -0.0087 -DE/DX = 0.0 ! ! D37 D(8,7,9,14) -115.7664 -DE/DX = 0.0 ! ! D38 D(11,7,9,4) -128.4934 -DE/DX = 0.0 ! ! D39 D(11,7,9,10) 115.7489 -DE/DX = 0.0 ! ! D40 D(11,7,9,14) -0.0088 -DE/DX = 0.0 ! ! D41 D(1,7,11,12) 34.0618 -DE/DX = 0.0 ! ! D42 D(1,7,11,13) -176.6524 -DE/DX = 0.0 ! ! D43 D(1,7,11,14) -64.174 -DE/DX = 0.0 ! ! D44 D(1,7,11,15) -85.6046 -DE/DX = 0.0 ! ! D45 D(1,7,11,16) -39.2707 -DE/DX = 0.0 ! ! D46 D(8,7,11,12) -167.494 -DE/DX = 0.0 ! ! D47 D(8,7,11,13) -18.2083 -DE/DX = 0.0 ! ! D48 D(8,7,11,14) 94.2701 -DE/DX = 0.0 ! ! D49 D(8,7,11,15) 72.8395 -DE/DX = 0.0 ! ! D50 D(8,7,11,16) 119.1734 -DE/DX = 0.0 ! ! D51 D(9,7,11,12) 98.2414 -DE/DX = 0.0 ! ! D52 D(9,7,11,13) -112.4729 -DE/DX = 0.0 ! ! D53 D(9,7,11,14) 0.0055 -DE/DX = 0.0 ! ! D54 D(9,7,11,15) -21.425 -DE/DX = 0.0 ! ! D55 D(9,7,11,16) 24.9088 -DE/DX = 0.0 ! ! D56 D(4,9,14,11) 64.1845 -DE/DX = 0.0 ! ! D57 D(4,9,14,12) 39.2851 -DE/DX = 0.0 ! ! D58 D(4,9,14,13) 85.6188 -DE/DX = 0.0 ! ! D59 D(4,9,14,15) 176.6588 -DE/DX = 0.0 ! ! D60 D(4,9,14,16) -34.054 -DE/DX = 0.0 ! ! D61 D(7,9,14,11) 0.0055 -DE/DX = 0.0 ! ! D62 D(7,9,14,12) -24.8939 -DE/DX = 0.0 ! ! D63 D(7,9,14,13) 21.4399 -DE/DX = 0.0 ! ! D64 D(7,9,14,15) 112.4799 -DE/DX = 0.0 ! ! D65 D(7,9,14,16) -98.2329 -DE/DX = 0.0 ! ! D66 D(10,9,14,11) -94.2597 -DE/DX = 0.0 ! ! D67 D(10,9,14,12) -119.1591 -DE/DX = 0.0 ! ! D68 D(10,9,14,13) -72.8254 -DE/DX = 0.0 ! ! D69 D(10,9,14,15) 18.2146 -DE/DX = 0.0 ! ! D70 D(10,9,14,16) 167.5018 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 4 minutes 41.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 21:22:27 2012.