Entering Link 1 = C:\G09W\l1.exe PID= 3844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Nov-2012 ****************************************** %chk=H:\3rd year labs\computational\module 3\week3\boat\TS_631G.chk ---------------------------------------------------------- # opt=(calcall,ts) freq b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4/5=5,16=3/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.0697 1.20674 -0.18714 C 1.38952 0.00061 0.40583 C 1.07141 -1.20604 -0.18639 C -1.07039 -1.20668 -0.18719 C -1.38952 -0.00071 0.40583 C -1.07073 1.2061 -0.18634 H 1.27526 2.1246 0.33112 H 1.56702 0.00101 1.46746 H -1.56701 -0.00117 1.46747 H -1.09707 1.28101 -1.25764 H -1.27664 2.12335 0.33288 H 1.09541 1.28065 -1.25853 H 1.27679 -2.12331 0.33298 H 1.0971 -1.28111 -1.25767 H -1.09545 -1.28075 -1.25855 H -1.2754 -2.12457 0.33123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1404 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4179 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5721 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.779 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.1418 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4188 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5728 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.5729 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4186 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.572 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4181 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3604 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6518 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.1059 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.8178 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.8554 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.0341 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 76.8478 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.703 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 42.3626 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 65.0243 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 101.4751 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 121.6899 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.6394 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.4638 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.6608 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.4634 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.4918 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.3394 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.6531 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.8889 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.0462 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.8295 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.7112 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.0586 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 76.8329 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 64.9893 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 101.3916 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 42.3519 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.3339 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.7866 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.0844 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.8819 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.6618 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 42.351 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 101.4405 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 76.8245 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 64.998 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.0048 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.7124 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.6659 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.6346 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.4914 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 121.6901 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.463 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.464 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.3656 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.8606 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.8624 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.6432 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.0674 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 101.4264 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 76.856 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 42.3634 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.7019 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 65.0159 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.0878 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8537 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0243 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -93.8503 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.056 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 111.2266 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 17.352 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.7669 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -25.0625 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -118.9371 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 86.9408 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 22.1114 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -71.7633 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.3186 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -99.148 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 166.9774 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) -0.0489 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.7944 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -175.9603 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.3228 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.7058 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -86.8564 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) 0.0242 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -111.1417 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 99.1414 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 25.1128 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -22.0378 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 93.9097 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -17.2562 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -166.9731 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 118.9983 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 71.8477 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 127.6403 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) -0.0377 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -116.1981 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) -0.0376 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -127.7156 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 116.124 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -116.1992 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 116.1228 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) -0.0376 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) -0.0488 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) 0.0242 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.8405 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -93.8635 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 22.1033 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 86.9196 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -71.7844 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -25.0468 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.7695 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -118.9345 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -99.1003 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.284 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 167.012 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 111.1767 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 175.993 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 17.289 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0243 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -22.0456 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 99.1895 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -111.191 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 25.1286 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.8078 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -86.8776 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.3574 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.0231 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.7034 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 93.896 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 71.8262 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -166.9388 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -17.3193 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 119.0004 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 1.069704 1.206737 -0.187138 2 6 0 1.389520 0.000611 0.405833 3 6 0 1.071408 -1.206044 -0.186394 4 6 0 -1.070386 -1.206678 -0.187188 5 6 0 -1.389518 -0.000707 0.405834 6 6 0 -1.070729 1.206105 -0.186341 7 1 0 1.275257 2.124601 0.331118 8 1 0 1.567020 0.001009 1.467464 9 1 0 -1.567010 -0.001174 1.467467 10 1 0 -1.097074 1.281012 -1.257645 11 1 0 -1.276637 2.123347 0.332879 12 1 0 1.095405 1.280649 -1.258530 13 1 0 1.276789 -2.123311 0.332980 14 1 0 1.097102 -1.281105 -1.257666 15 1 0 -1.095446 -1.280746 -1.258549 16 1 0 -1.275404 -2.124565 0.331226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381534 0.000000 3 C 2.412782 1.381284 0.000000 4 C 3.225610 2.803633 2.141794 0.000000 5 C 2.803089 2.779038 2.803521 1.381263 0.000000 6 C 2.140433 2.802983 3.226021 2.412783 1.381555 7 H 1.073925 2.128373 3.376769 4.107079 3.409332 8 H 2.106849 1.076367 2.106622 3.339505 3.141366 9 H 3.339016 3.141360 3.338895 2.106599 1.076368 10 H 2.417939 3.254187 3.469199 2.708356 2.120257 11 H 2.572141 3.408772 4.107043 3.376696 2.128302 12 H 1.074246 2.120166 2.708079 3.467740 3.253740 13 H 3.376778 2.128159 1.073922 2.572940 3.408805 14 H 2.708531 2.120267 1.074206 2.418567 3.254217 15 H 3.467473 3.253782 2.418750 1.074211 2.120177 16 H 4.106800 3.409363 2.572769 1.073919 2.128230 6 7 8 9 10 6 C 0.000000 7 H 2.571974 0.000000 8 H 3.338420 2.426118 0.000000 9 H 2.106869 3.726753 3.134031 0.000000 10 H 1.074243 2.977208 4.020202 3.048127 0.000000 11 H 1.073928 2.551895 3.725317 2.425942 1.808739 12 H 2.418115 1.808752 3.048105 4.020272 2.192479 13 H 4.106768 4.247913 2.425701 3.725281 4.444629 14 H 3.468925 3.762287 3.048110 4.020207 3.373255 15 H 2.708259 4.443384 4.020295 3.048088 2.561759 16 H 3.376852 4.955934 3.726725 2.425874 3.762216 11 12 13 14 15 11 H 0.000000 12 H 2.978138 0.000000 13 H 4.955208 3.762014 0.000000 14 H 4.444633 2.561755 1.808799 0.000000 15 H 3.762090 3.370545 2.978318 2.192548 0.000000 16 H 4.247913 4.443371 2.552194 2.977379 1.808812 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 -1.069704 1.206740 0.178842 2 6 0 -1.389520 0.000614 -0.414129 3 6 0 -1.071408 -1.206041 0.178098 4 6 0 1.070386 -1.206675 0.178892 5 6 0 1.389518 -0.000704 -0.414130 6 6 0 1.070729 1.206108 0.178045 7 1 0 -1.275257 2.124604 -0.339414 8 1 0 -1.567020 0.001012 -1.475760 9 1 0 1.567010 -0.001171 -1.475763 10 1 0 1.097074 1.281015 1.249349 11 1 0 1.276637 2.123350 -0.341175 12 1 0 -1.095405 1.280652 1.250234 13 1 0 -1.276789 -2.123308 -0.341276 14 1 0 -1.097102 -1.281102 1.249370 15 1 0 1.095446 -1.280743 1.250253 16 1 0 1.275404 -2.124562 -0.339522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345346 3.7574125 2.3797437 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 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. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8157868410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 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) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556116935 A.U. after 12 cycles Convg = 0.5343D-08 -V/T = 2.0087 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 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. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 1.03D+02 7.60D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 1.46D+01 8.53D-01. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 1.28D-01 8.79D-02. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 1.86D-04 2.76D-03. 48 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 1.52D-07 9.13D-05. 25 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 9.92D-11 2.40D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 5.38D-14 6.37D-08. 1 vectors produced by pass 7 Test12= 5.28D-15 1.96D-09 XBig12= 3.71D-17 2.18D-09. Inverted reduced A of dimension 269 with in-core refinement. Isotropic polarizability for W= 0.000000 67.81 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) (A) (A) (A) (A) (A) (A) (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 -- -10.17955 -10.17954 -10.17950 -10.17949 -10.16645 Alpha occ. eigenvalues -- -10.16643 -0.80387 -0.75990 -0.69090 -0.63888 Alpha occ. eigenvalues -- -0.56718 -0.52555 -0.48183 -0.45042 -0.43898 Alpha occ. eigenvalues -- -0.39892 -0.38112 -0.37328 -0.35231 -0.34431 Alpha occ. eigenvalues -- -0.33353 -0.23525 -0.20766 Alpha virt. eigenvalues -- -0.00024 0.02091 0.09713 0.11803 0.13170 Alpha virt. eigenvalues -- 0.14433 0.14641 0.17890 0.18922 0.19758 Alpha virt. eigenvalues -- 0.20293 0.23909 0.24166 0.26802 0.32983 Alpha virt. eigenvalues -- 0.36742 0.41265 0.47576 0.50354 0.54141 Alpha virt. eigenvalues -- 0.54990 0.55242 0.57806 0.60484 0.61973 Alpha virt. eigenvalues -- 0.63884 0.64846 0.67688 0.71658 0.73490 Alpha virt. eigenvalues -- 0.76667 0.79243 0.82124 0.85449 0.86072 Alpha virt. eigenvalues -- 0.86354 0.86827 0.88287 0.89610 0.91984 Alpha virt. eigenvalues -- 0.93495 0.94806 0.97061 0.99752 1.11719 Alpha virt. eigenvalues -- 1.14384 1.19064 1.20093 1.28079 1.36841 Alpha virt. eigenvalues -- 1.40356 1.45200 1.47599 1.51883 1.54970 Alpha virt. eigenvalues -- 1.55633 1.63414 1.66841 1.77129 1.80306 Alpha virt. eigenvalues -- 1.82092 1.91760 1.92229 1.97316 1.98355 Alpha virt. eigenvalues -- 2.02420 2.04398 2.06215 2.07807 2.08061 Alpha virt. eigenvalues -- 2.08818 2.14490 2.20936 2.22279 2.25770 Alpha virt. eigenvalues -- 2.32214 2.34398 2.34591 2.36655 2.38150 Alpha virt. eigenvalues -- 2.38547 2.41252 2.42788 2.52019 2.52140 Alpha virt. eigenvalues -- 2.53963 2.58457 2.59067 2.59139 2.60371 Alpha virt. eigenvalues -- 2.62164 2.65146 2.70968 2.84550 2.84561 Alpha virt. eigenvalues -- 2.85546 2.86980 2.90450 2.97029 3.04383 Alpha virt. eigenvalues -- 3.09375 3.24672 3.29807 3.34329 3.37853 Alpha virt. eigenvalues -- 3.41887 3.48583 3.53129 3.56608 3.70118 Alpha virt. eigenvalues -- 3.74260 4.18676 4.41434 4.45748 4.63322 Alpha virt. eigenvalues -- 4.63356 4.74087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987992 0.568985 -0.046825 -0.024917 -0.029058 0.111581 2 C 0.568985 4.697532 0.569487 -0.028997 -0.049262 -0.029038 3 C -0.046825 0.569487 4.987946 0.110923 -0.028976 -0.024930 4 C -0.024917 -0.028997 0.110923 4.987861 0.569522 -0.046825 5 C -0.029058 -0.049262 -0.028976 0.569522 4.697532 0.568950 6 C 0.111581 -0.029038 -0.024930 -0.046825 0.568950 4.988078 7 H 0.376160 -0.025408 0.005699 0.000268 0.000422 -0.009224 8 H -0.054399 0.391637 -0.054375 0.000414 -0.001381 0.000413 9 H 0.000415 -0.001381 0.000411 -0.054379 0.391637 -0.054395 10 H -0.014428 -0.001671 0.001457 -0.010301 -0.035547 0.384896 11 H -0.009214 0.000419 0.000268 0.005698 -0.025413 0.376158 12 H 0.384896 -0.035565 -0.010300 0.001460 -0.001675 -0.014430 13 H 0.005698 -0.025407 0.376165 -0.009152 0.000417 0.000268 14 H -0.010305 -0.035551 0.384924 -0.014377 -0.001675 0.001454 15 H 0.001458 -0.001679 -0.014378 0.384924 -0.035570 -0.010304 16 H 0.000268 0.000420 -0.009163 0.376167 -0.025403 0.005699 7 8 9 10 11 12 1 C 0.376160 -0.054399 0.000415 -0.014428 -0.009214 0.384896 2 C -0.025408 0.391637 -0.001381 -0.001671 0.000419 -0.035565 3 C 0.005699 -0.054375 0.000411 0.001457 0.000268 -0.010300 4 C 0.000268 0.000414 -0.054379 -0.010301 0.005698 0.001460 5 C 0.000422 -0.001381 0.391637 -0.035547 -0.025413 -0.001675 6 C -0.009224 0.000413 -0.054395 0.384896 0.376158 -0.014430 7 H 0.603209 -0.008311 0.000087 0.001244 -0.002864 -0.043656 8 H -0.008311 0.648604 -0.000493 -0.000078 0.000088 0.006301 9 H 0.000087 -0.000493 0.648604 0.006299 -0.008315 -0.000078 10 H 0.001244 -0.000078 0.006299 0.607494 -0.043656 -0.006795 11 H -0.002864 0.000088 -0.008315 -0.043656 0.603225 0.001246 12 H -0.043656 0.006301 -0.000078 -0.006795 0.001246 0.607535 13 H -0.000260 -0.008326 0.000088 -0.000012 -0.000001 -0.000040 14 H -0.000040 0.006301 -0.000078 -0.000215 -0.000012 0.005213 15 H -0.000012 -0.000078 0.006303 0.005213 -0.000040 -0.000215 16 H -0.000001 0.000087 -0.008322 -0.000040 -0.000260 -0.000012 13 14 15 16 1 C 0.005698 -0.010305 0.001458 0.000268 2 C -0.025407 -0.035551 -0.001679 0.000420 3 C 0.376165 0.384924 -0.014378 -0.009163 4 C -0.009152 -0.014377 0.384924 0.376167 5 C 0.000417 -0.001675 -0.035570 -0.025403 6 C 0.000268 0.001454 -0.010304 0.005699 7 H -0.000260 -0.000040 -0.000012 -0.000001 8 H -0.008326 0.006301 -0.000078 0.000087 9 H 0.000088 -0.000078 0.006303 -0.008322 10 H -0.000012 -0.000215 0.005213 -0.000040 11 H -0.000001 -0.000012 -0.000040 -0.000260 12 H -0.000040 0.005213 -0.000215 -0.000012 13 H 0.603213 -0.043685 0.001241 -0.002857 14 H -0.043685 0.607476 -0.006780 0.001239 15 H 0.001241 -0.006780 0.607518 -0.043685 16 H -0.002857 0.001239 -0.043685 0.603196 Mulliken atomic charges: 1 1 C -0.248308 2 C 0.005478 3 C -0.248332 4 C -0.248290 5 C 0.005479 6 C -0.248351 7 H 0.102686 8 H 0.073596 9 H 0.073596 10 H 0.106142 11 H 0.102671 12 H 0.106116 13 H 0.102652 14 H 0.106112 15 H 0.106086 16 H 0.102667 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039506 2 C 0.079074 3 C -0.039568 4 C -0.039537 5 C 0.079075 6 C -0.039538 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.075461 2 C -0.134000 3 C 0.075060 4 C 0.075179 5 C -0.133999 6 C 0.075340 7 H -0.004255 8 H 0.008974 9 H 0.008973 10 H -0.008593 11 H -0.004291 12 H -0.008627 13 H -0.004135 14 H -0.008478 15 H -0.008513 16 H -0.004097 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.062580 2 C -0.125026 3 C 0.062447 4 C 0.062569 5 C -0.125026 6 C 0.062456 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.6185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0694 Tot= 0.0694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5474 YY= -35.5485 ZZ= -35.5352 XY= 0.0019 XZ= 0.0000 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6704 YY= 2.3285 ZZ= 2.3418 XY= 0.0019 XZ= 0.0000 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0038 ZZZ= 1.1899 XYY= 0.0000 XXY= 0.0058 XXZ= -2.0945 XZZ= 0.0000 YZZ= -0.0016 YYZ= -1.5166 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.5569 YYYY= -312.4165 ZZZZ= -94.2910 XXXY= 0.0120 XXXZ= 0.0001 YYYX= -0.0036 YYYZ= -0.0011 ZZZX= 0.0000 ZZZY= -0.0010 XXYY= -115.9389 XXZZ= -75.7759 YYZZ= -68.9573 XXYZ= 0.0005 YYXZ= 0.0000 ZZXY= 0.0056 N-N= 2.288157868410D+02 E-N=-1.000097479457D+03 KE= 2.325432668260D+02 Exact polarizability: 69.940 0.006 78.917 0.000 -0.009 54.572 Approx polarizability: 119.579 0.013 135.271 0.000 -0.038 81.247 Calling FoFJK, ICntrl= 100127 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 -0.001715579 0.002266251 0.001061344 2 6 0.009163149 -0.000009943 -0.002290572 3 6 -0.001538070 -0.002269165 0.001100741 4 6 0.001538976 -0.002270022 0.001095853 5 6 -0.009163411 -0.000007858 -0.002289362 6 6 0.001715225 0.002264871 0.001063974 7 1 0.002704240 0.007633750 0.003572922 8 1 0.001066622 0.000006278 0.009664425 9 1 -0.001066634 -0.000001275 0.009664012 10 1 -0.000599235 0.000867768 -0.008330919 11 1 -0.002710677 0.007632035 0.003575417 12 1 0.000596708 0.000866527 -0.008332334 13 1 0.002715824 -0.007632693 0.003572578 14 1 0.000574182 -0.000856356 -0.008349170 15 1 -0.000571638 -0.000855170 -0.008349499 16 1 -0.002709682 -0.007634996 0.003570592 ------------------------------------------------------------------- Cartesian Forces: Max 0.009664425 RMS 0.004563113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011787693 RMS 0.002787276 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 --- -0.01553 0.00127 0.00448 0.00489 0.00627 Eigenvalues --- 0.01014 0.01151 0.01257 0.01423 0.01427 Eigenvalues --- 0.01461 0.01597 0.01621 0.01672 0.02320 Eigenvalues --- 0.02354 0.03252 0.04467 0.05513 0.06060 Eigenvalues --- 0.07462 0.07489 0.08087 0.08576 0.08710 Eigenvalues --- 0.09255 0.09384 0.09636 0.28171 0.28579 Eigenvalues --- 0.28789 0.28901 0.29317 0.29793 0.32207 Eigenvalues --- 0.32956 0.37004 0.37739 0.38176 0.38715 Eigenvalues --- 0.40462 0.53614 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R22 R16 1 -0.33764 0.33691 -0.22858 -0.22850 0.22825 R14 D59 D24 D14 D51 1 0.22816 0.13398 -0.13388 -0.13383 0.13373 RFO step: Lambda0=2.266547606D-07 Lambda=-4.27276084D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01831534 RMS(Int)= 0.00008403 Iteration 2 RMS(Cart)= 0.00005372 RMS(Int)= 0.00003940 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 0.01179 0.00000 0.02100 0.02101 2.63173 R2 4.04483 -0.00100 0.00000 0.07604 0.07608 4.12091 R3 2.02942 0.00629 0.00000 0.02165 0.02157 2.05099 R4 4.56924 0.00194 0.00000 0.05855 0.05845 4.62769 R5 4.86064 0.00265 0.00000 0.09678 0.09688 4.95752 R6 2.03003 0.00619 0.00000 0.02109 0.02114 2.05117 R7 2.61025 0.01177 0.00000 0.02147 0.02147 2.63172 R8 5.25162 0.00333 0.00000 0.11106 0.11104 5.36266 R9 2.03404 0.00971 0.00000 0.02522 0.02522 2.05926 R10 4.04740 -0.00096 0.00000 0.07356 0.07359 4.12099 R11 2.02942 0.00628 0.00000 0.02166 0.02158 2.05100 R12 2.02995 0.00620 0.00000 0.02115 0.02120 2.05115 R13 4.57078 0.00196 0.00000 0.05740 0.05731 4.62808 R14 4.86183 0.00267 0.00000 0.09538 0.09547 4.95730 R15 2.61021 0.01177 0.00000 0.02149 0.02149 2.63170 R16 4.86215 0.00267 0.00000 0.09532 0.09542 4.95757 R17 4.57043 0.00196 0.00000 0.05749 0.05739 4.62782 R18 2.02996 0.00620 0.00000 0.02115 0.02119 2.05116 R19 2.02941 0.00628 0.00000 0.02166 0.02158 2.05100 R20 2.61076 0.01179 0.00000 0.02099 0.02099 2.63175 R21 2.03404 0.00971 0.00000 0.02522 0.02522 2.05926 R22 4.86033 0.00265 0.00000 0.09683 0.09693 4.95725 R23 2.03002 0.00619 0.00000 0.02109 0.02114 2.05116 R24 2.02943 0.00629 0.00000 0.02166 0.02157 2.05100 R25 4.56958 0.00194 0.00000 0.05847 0.05837 4.62795 A1 1.80398 -0.00022 0.00000 0.00501 0.00496 1.80894 A2 2.08832 0.00079 0.00000 0.00137 0.00138 2.08970 A3 2.00898 0.00044 0.00000 0.00308 0.00303 2.01201 A4 2.02140 0.00060 0.00000 0.00523 0.00521 2.02661 A5 2.07442 0.00041 0.00000 0.00010 0.00009 2.07451 A6 1.93791 -0.00011 0.00000 0.00582 0.00576 1.94367 A7 1.34125 -0.00119 0.00000 0.01397 0.01389 1.35514 A8 2.00194 -0.00111 0.00000 -0.00364 -0.00365 1.99829 A9 0.73937 0.00173 0.00000 -0.00612 -0.00607 0.73329 A10 1.13489 -0.00133 0.00000 -0.00977 -0.00973 1.12516 A11 1.77107 -0.00001 0.00000 -0.01404 -0.01400 1.75707 A12 2.12389 0.00095 0.00000 0.00577 0.00571 2.12960 A13 1.33761 0.00022 0.00000 -0.00501 -0.00496 1.33265 A14 2.05013 -0.00048 0.00000 -0.00454 -0.00453 2.04560 A15 1.33798 0.00022 0.00000 -0.00541 -0.00536 1.33263 A16 2.05012 -0.00048 0.00000 -0.00451 -0.00450 2.04563 A17 1.73646 -0.00025 0.00000 0.00422 0.00418 1.74064 A18 1.80361 -0.00022 0.00000 0.00540 0.00535 1.80897 A19 2.08834 0.00080 0.00000 0.00131 0.00130 2.08964 A20 2.07500 0.00040 0.00000 -0.00044 -0.00045 2.07455 A21 2.00794 0.00043 0.00000 0.00367 0.00362 2.01155 A22 2.02161 0.00059 0.00000 0.00545 0.00543 2.02704 A23 2.00209 -0.00110 0.00000 -0.00381 -0.00382 1.99827 A24 1.93834 -0.00011 0.00000 0.00597 0.00592 1.94425 A25 1.34099 -0.00119 0.00000 0.01433 0.01425 1.35524 A26 1.13428 -0.00134 0.00000 -0.00922 -0.00918 1.12510 A27 1.76962 -0.00002 0.00000 -0.01308 -0.01304 1.75658 A28 0.73918 0.00173 0.00000 -0.00592 -0.00589 0.73329 A29 1.80352 -0.00022 0.00000 0.00546 0.00541 1.80893 A30 2.02086 0.00059 0.00000 0.00575 0.00573 2.02659 A31 2.00860 0.00043 0.00000 0.00345 0.00340 2.01200 A32 2.07488 0.00040 0.00000 -0.00035 -0.00036 2.07452 A33 2.08849 0.00080 0.00000 0.00120 0.00119 2.08969 A34 0.73916 0.00173 0.00000 -0.00593 -0.00589 0.73328 A35 1.77047 -0.00002 0.00000 -0.01341 -0.01336 1.75711 A36 1.34084 -0.00119 0.00000 0.01436 0.01428 1.35512 A37 1.13443 -0.00134 0.00000 -0.00926 -0.00922 1.12521 A38 1.93740 -0.00011 0.00000 0.00631 0.00625 1.94365 A39 2.00211 -0.00110 0.00000 -0.00381 -0.00382 1.99829 A40 1.33807 0.00022 0.00000 -0.00546 -0.00541 1.33266 A41 1.33753 0.00022 0.00000 -0.00496 -0.00491 1.33261 A42 1.73645 -0.00025 0.00000 0.00423 0.00419 1.74064 A43 2.12389 0.00095 0.00000 0.00577 0.00570 2.12960 A44 2.05012 -0.00048 0.00000 -0.00452 -0.00451 2.04561 A45 2.05013 -0.00048 0.00000 -0.00452 -0.00451 2.04562 A46 1.80407 -0.00022 0.00000 0.00496 0.00491 1.80898 A47 2.02215 0.00060 0.00000 0.00493 0.00491 2.02706 A48 2.07454 0.00040 0.00000 0.00001 -0.00001 2.07453 A49 2.08817 0.00079 0.00000 0.00148 0.00148 2.08965 A50 2.00830 0.00044 0.00000 0.00330 0.00325 2.01156 A51 1.77022 -0.00001 0.00000 -0.01372 -0.01368 1.75655 A52 1.34139 -0.00119 0.00000 0.01395 0.01387 1.35526 A53 0.73938 0.00173 0.00000 -0.00611 -0.00607 0.73331 A54 2.00193 -0.00111 0.00000 -0.00364 -0.00365 1.99827 A55 1.13474 -0.00133 0.00000 -0.00973 -0.00969 1.12505 A56 1.93885 -0.00011 0.00000 0.00548 0.00543 1.94428 D1 1.13191 -0.00006 0.00000 -0.01432 -0.01433 1.11758 D2 0.00042 0.00000 0.00000 -0.00014 -0.00014 0.00028 D3 -1.63800 0.00008 0.00000 -0.00337 -0.00337 -1.64137 D4 3.07276 0.00011 0.00000 0.00110 0.00109 3.07385 D5 1.94127 0.00017 0.00000 0.01528 0.01528 1.95656 D6 0.30285 0.00025 0.00000 0.01205 0.01206 0.31491 D7 0.69406 -0.00128 0.00000 -0.01469 -0.01470 0.67936 D8 -0.43742 -0.00122 0.00000 -0.00050 -0.00051 -0.43793 D9 -2.07584 -0.00115 0.00000 -0.00373 -0.00373 -2.07958 D10 1.51740 0.00088 0.00000 -0.01989 -0.01988 1.49752 D11 0.38592 0.00094 0.00000 -0.00571 -0.00569 0.38023 D12 -1.25251 0.00102 0.00000 -0.00893 -0.00891 -1.26142 D13 -0.59897 -0.00004 0.00000 -0.00446 -0.00450 -0.60347 D14 -1.73046 0.00003 0.00000 0.00972 0.00970 -1.72076 D15 2.91431 0.00010 0.00000 0.00649 0.00647 2.92077 D16 -0.00085 0.00000 0.00000 0.00028 0.00028 -0.00058 D17 -1.13088 0.00006 0.00000 0.01384 0.01385 -1.11702 D18 -3.07109 -0.00010 0.00000 -0.00238 -0.00237 -3.07346 D19 0.59905 0.00002 0.00000 0.00484 0.00488 0.60392 D20 -0.69300 0.00129 0.00000 0.01433 0.01435 -0.67865 D21 -1.51593 -0.00087 0.00000 0.01915 0.01915 -1.49678 D22 0.00042 0.00000 0.00000 -0.00014 -0.00014 0.00028 D23 -1.93979 -0.00017 0.00000 -0.01636 -0.01637 -1.95616 D24 1.73034 -0.00005 0.00000 -0.00914 -0.00911 1.72123 D25 0.43830 0.00122 0.00000 0.00035 0.00036 0.43866 D26 -0.38463 -0.00094 0.00000 0.00517 0.00515 -0.37948 D27 1.63903 -0.00008 0.00000 0.00288 0.00288 1.64192 D28 -0.30118 -0.00024 0.00000 -0.01334 -0.01335 -0.31452 D29 -2.91423 -0.00012 0.00000 -0.00612 -0.00609 -2.92032 D30 2.07691 0.00115 0.00000 0.00337 0.00338 2.08029 D31 1.25398 -0.00101 0.00000 0.00818 0.00817 1.26215 D32 2.22774 0.00087 0.00000 0.01179 0.01180 2.23954 D33 -0.00066 0.00000 0.00000 0.00021 0.00021 -0.00044 D34 -2.02804 0.00044 0.00000 0.00599 0.00599 -2.02205 D35 -0.00066 0.00000 0.00000 0.00021 0.00021 -0.00044 D36 -2.22906 -0.00087 0.00000 -0.01137 -0.01137 -2.24043 D37 2.02675 -0.00043 0.00000 -0.00560 -0.00560 2.02115 D38 -2.02806 0.00043 0.00000 0.00600 0.00600 -2.02206 D39 2.02673 -0.00043 0.00000 -0.00558 -0.00558 2.02115 D40 -0.00066 0.00000 0.00000 0.00019 0.00019 -0.00046 D41 -0.00085 0.00000 0.00000 0.00027 0.00027 -0.00058 D42 0.00042 0.00000 0.00000 -0.00014 -0.00014 0.00028 D43 1.13168 -0.00006 0.00000 -0.01410 -0.01411 1.11757 D44 -1.63823 0.00008 0.00000 -0.00314 -0.00314 -1.64137 D45 0.38577 0.00094 0.00000 -0.00556 -0.00554 0.38023 D46 1.51703 0.00087 0.00000 -0.01951 -0.01951 1.49752 D47 -1.25287 0.00101 0.00000 -0.00856 -0.00855 -1.26142 D48 -0.43715 -0.00122 0.00000 -0.00075 -0.00076 -0.43791 D49 0.69411 -0.00129 0.00000 -0.01471 -0.01473 0.67938 D50 -2.07580 -0.00115 0.00000 -0.00375 -0.00376 -2.07956 D51 -1.72963 0.00004 0.00000 0.00885 0.00883 -1.72080 D52 -0.59837 -0.00002 0.00000 -0.00511 -0.00514 -0.60351 D53 2.91491 0.00012 0.00000 0.00585 0.00582 2.92073 D54 1.94040 0.00017 0.00000 0.01611 0.01612 1.95652 D55 3.07166 0.00010 0.00000 0.00215 0.00215 3.07380 D56 0.30175 0.00024 0.00000 0.01311 0.01311 0.31486 D57 0.00042 0.00000 0.00000 -0.00014 -0.00014 0.00028 D58 -0.38477 -0.00094 0.00000 0.00531 0.00529 -0.37948 D59 1.73118 -0.00003 0.00000 -0.01001 -0.00999 1.72119 D60 -1.94065 -0.00017 0.00000 -0.01554 -0.01554 -1.95619 D61 0.43858 0.00122 0.00000 0.00010 0.00010 0.43868 D62 -1.13111 0.00006 0.00000 0.01407 0.01408 -1.11703 D63 -1.51630 -0.00088 0.00000 0.01952 0.01951 -1.49679 D64 0.59965 0.00003 0.00000 0.00420 0.00423 0.60388 D65 -3.07218 -0.00011 0.00000 -0.00133 -0.00132 -3.07351 D66 -0.69296 0.00128 0.00000 0.01431 0.01432 -0.67863 D67 1.63879 -0.00008 0.00000 0.00311 0.00311 1.64191 D68 1.25360 -0.00102 0.00000 0.00856 0.00854 1.26215 D69 -2.91363 -0.00011 0.00000 -0.00676 -0.00674 -2.92037 D70 -0.30228 -0.00025 0.00000 -0.01229 -0.01229 -0.31457 D71 2.07695 0.00115 0.00000 0.00335 0.00336 2.08030 Item Value Threshold Converged? Maximum Force 0.011788 0.000450 NO RMS Force 0.002787 0.000300 NO Maximum Displacement 0.068183 0.001800 NO RMS Displacement 0.018312 0.001200 NO Predicted change in Energy=-2.328029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089837 1.218471 -0.185800 2 6 0 1.418901 0.000605 0.404108 3 6 0 1.090877 -1.217801 -0.185256 4 6 0 -1.089859 -1.218497 -0.185793 5 6 0 -1.418899 -0.000641 0.404112 6 6 0 -1.090855 1.217775 -0.185258 7 1 0 1.307066 2.145229 0.335632 8 1 0 1.603098 0.000936 1.478142 9 1 0 -1.603091 -0.000968 1.478147 10 1 0 -1.105684 1.297045 -1.267685 11 1 0 -1.308587 2.144084 0.336767 12 1 0 1.104226 1.297133 -1.268281 13 1 0 1.308590 -2.144103 0.336793 14 1 0 1.105739 -1.297096 -1.267676 15 1 0 -1.104289 -1.297184 -1.268267 16 1 0 -1.307066 -2.145248 0.335665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392650 0.000000 3 C 2.436272 1.392646 0.000000 4 C 3.269540 2.850977 2.180736 0.000000 5 C 2.850962 2.837800 2.850931 1.392634 0.000000 6 C 2.180692 2.850918 3.269860 2.436272 1.392662 7 H 1.085339 2.148630 3.409990 4.163147 3.469918 8 H 2.124743 1.089715 2.124755 3.392302 3.207181 9 H 3.392287 3.207179 3.391910 2.124731 1.089715 10 H 2.448869 3.293809 3.510126 2.738374 2.139392 11 H 2.623409 3.469615 4.163197 3.409965 2.148616 12 H 1.085431 2.139367 2.738251 3.509158 3.293521 13 H 3.409965 2.148598 1.085343 2.623433 3.469605 14 H 2.738391 2.139383 1.085423 2.448938 3.293853 15 H 3.509194 3.293567 2.449075 1.085426 2.139359 16 H 4.163133 3.469908 2.623289 1.085341 2.148612 6 7 8 9 10 6 C 0.000000 7 H 2.623266 0.000000 8 H 3.391899 2.447644 0.000000 9 H 2.124767 3.792165 3.206189 0.000000 10 H 1.085428 3.018511 4.069025 3.077637 0.000000 11 H 1.085341 2.615653 3.791270 2.447597 1.825626 12 H 2.449004 1.825637 3.077636 4.069091 2.209911 13 H 4.163184 4.289333 2.447571 3.791253 4.499397 14 H 3.510161 3.802727 3.077624 4.069060 3.408806 15 H 2.738267 4.498593 4.069130 3.077624 2.594229 16 H 3.409990 5.024130 3.792151 2.447618 3.802719 11 12 13 14 15 11 H 0.000000 12 H 3.019135 0.000000 13 H 5.023760 3.802649 0.000000 14 H 4.499436 2.594230 1.825621 0.000000 15 H 3.802657 3.407055 3.019185 2.210028 0.000000 16 H 4.289333 4.498552 2.615656 3.018558 1.825631 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 -1.089944 1.218391 0.177668 2 6 0 -1.418901 0.000496 -0.412240 3 6 0 -1.090770 -1.217881 0.177124 4 6 0 1.089966 -1.218386 0.177661 5 6 0 1.418899 -0.000501 -0.412244 6 6 0 1.090749 1.217886 0.177126 7 1 0 -1.307254 2.145130 -0.343764 8 1 0 -1.603098 0.000810 -1.486275 9 1 0 1.603091 -0.000812 -1.486279 10 1 0 1.105570 1.297157 1.259553 11 1 0 1.308399 2.144214 -0.344899 12 1 0 -1.104340 1.297052 1.260149 13 1 0 -1.308402 -2.144203 -0.344926 14 1 0 -1.105625 -1.297178 1.259544 15 1 0 1.104403 -1.297072 1.260135 16 1 0 1.307254 -2.145119 -0.343798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4541420 3.6281245 2.3083797 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 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. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0185528855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 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) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558500450 A.U. after 11 cycles Convg = 0.4152D-08 -V/T = 2.0100 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 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. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 1.10D+02 8.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 1.61D+01 8.92D-01. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 1.48D-01 9.12D-02. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 2.08D-04 2.71D-03. 48 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 1.68D-07 8.84D-05. 25 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 1.11D-10 2.51D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 5.99D-14 6.83D-08. 1 vectors produced by pass 7 Test12= 5.28D-15 1.96D-09 XBig12= 4.09D-17 2.21D-09. Inverted reduced A of dimension 269 with in-core refinement. Isotropic polarizability for W= 0.000000 69.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000718168 -0.000047880 0.000290299 2 6 0.001299575 0.000004529 -0.000504808 3 6 0.000721770 0.000044568 0.000287855 4 6 -0.000723497 0.000039828 0.000292786 5 6 -0.001299551 0.000008223 -0.000504698 6 6 -0.000716375 -0.000052654 0.000285233 7 1 0.000619909 0.000428446 0.000166178 8 1 0.000039240 -0.000000161 0.000456915 9 1 -0.000039295 0.000000716 0.000456863 10 1 -0.000198174 0.000040307 -0.000428880 11 1 -0.000621322 0.000427623 0.000165089 12 1 0.000199572 0.000041123 -0.000427855 13 1 0.000620998 -0.000426798 0.000164032 14 1 0.000193987 -0.000039693 -0.000432665 15 1 -0.000195370 -0.000040505 -0.000431523 16 1 -0.000619636 -0.000427671 0.000165178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299575 RMS 0.000456583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000678930 RMS 0.000165360 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.01543 0.00192 0.00374 0.00500 0.00616 Eigenvalues --- 0.01025 0.01136 0.01233 0.01365 0.01405 Eigenvalues --- 0.01442 0.01552 0.01571 0.01615 0.02159 Eigenvalues --- 0.02303 0.03144 0.04318 0.05430 0.05787 Eigenvalues --- 0.07430 0.07437 0.08059 0.08534 0.08643 Eigenvalues --- 0.09301 0.09404 0.09438 0.26553 0.27063 Eigenvalues --- 0.27212 0.27229 0.27726 0.28182 0.30282 Eigenvalues --- 0.31025 0.34487 0.34964 0.35403 0.36539 Eigenvalues --- 0.38099 0.50382 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R16 R22 1 -0.33965 0.33963 -0.23466 0.23465 -0.23459 R14 R13 R25 R4 R17 1 0.23458 0.13473 -0.13473 -0.13464 0.13463 RFO step: Lambda0=1.185783529D-10 Lambda=-2.81775268D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01032424 RMS(Int)= 0.00006693 Iteration 2 RMS(Cart)= 0.00005040 RMS(Int)= 0.00004688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63173 0.00043 0.00000 -0.00108 -0.00108 2.63065 R2 4.12091 0.00035 0.00000 0.07071 0.07070 4.19161 R3 2.05099 0.00027 0.00000 0.00123 0.00113 2.05212 R4 4.62769 0.00033 0.00000 0.04469 0.04468 4.67237 R5 4.95752 0.00053 0.00000 0.07203 0.07208 5.02961 R6 2.05117 0.00023 0.00000 0.00090 0.00087 2.05204 R7 2.63172 0.00044 0.00000 -0.00107 -0.00107 2.63065 R8 5.36266 0.00068 0.00000 0.04009 0.04014 5.40280 R9 2.05926 0.00046 0.00000 0.00130 0.00130 2.06056 R10 4.12099 0.00035 0.00000 0.07063 0.07062 4.19161 R11 2.05100 0.00027 0.00000 0.00122 0.00112 2.05212 R12 2.05115 0.00024 0.00000 0.00091 0.00088 2.05204 R13 4.62808 0.00033 0.00000 0.04435 0.04434 4.67242 R14 4.95730 0.00053 0.00000 0.07219 0.07225 5.02955 R15 2.63170 0.00044 0.00000 -0.00105 -0.00105 2.63064 R16 4.95757 0.00053 0.00000 0.07198 0.07204 5.02961 R17 4.62782 0.00033 0.00000 0.04457 0.04456 4.67238 R18 2.05116 0.00023 0.00000 0.00091 0.00088 2.05204 R19 2.05100 0.00027 0.00000 0.00122 0.00112 2.05212 R20 2.63175 0.00043 0.00000 -0.00110 -0.00110 2.63065 R21 2.05926 0.00046 0.00000 0.00130 0.00130 2.06056 R22 4.95725 0.00053 0.00000 0.07223 0.07229 5.02954 R23 2.05116 0.00023 0.00000 0.00090 0.00087 2.05204 R24 2.05100 0.00027 0.00000 0.00123 0.00112 2.05212 R25 4.62795 0.00033 0.00000 0.04447 0.04446 4.67241 A1 1.80894 0.00002 0.00000 -0.00587 -0.00586 1.80309 A2 2.08970 0.00001 0.00000 0.00141 0.00141 2.09110 A3 2.01201 0.00003 0.00000 -0.00768 -0.00765 2.00436 A4 2.02661 0.00004 0.00000 -0.00795 -0.00794 2.01867 A5 2.07451 0.00001 0.00000 0.00258 0.00253 2.07704 A6 1.94367 0.00002 0.00000 0.00270 0.00269 1.94636 A7 1.35514 0.00002 0.00000 0.01066 0.01060 1.36574 A8 1.99829 -0.00003 0.00000 0.00229 0.00224 2.00054 A9 0.73329 0.00002 0.00000 -0.00890 -0.00885 0.72444 A10 1.12516 -0.00007 0.00000 -0.00609 -0.00609 1.11907 A11 1.75707 -0.00006 0.00000 -0.01241 -0.01242 1.74465 A12 2.12960 0.00003 0.00000 0.00634 0.00633 2.13593 A13 1.33265 -0.00003 0.00000 0.00587 0.00586 1.33851 A14 2.04560 -0.00003 0.00000 -0.00011 -0.00019 2.04541 A15 1.33263 -0.00002 0.00000 0.00589 0.00588 1.33850 A16 2.04563 -0.00003 0.00000 -0.00013 -0.00021 2.04542 A17 1.74064 0.00001 0.00000 0.00525 0.00527 1.74592 A18 1.80897 0.00002 0.00000 -0.00589 -0.00588 1.80309 A19 2.08964 0.00002 0.00000 0.00146 0.00146 2.09110 A20 2.07455 0.00001 0.00000 0.00254 0.00249 2.07704 A21 2.01155 0.00003 0.00000 -0.00730 -0.00726 2.00429 A22 2.02704 0.00004 0.00000 -0.00831 -0.00830 2.01874 A23 1.99827 -0.00003 0.00000 0.00231 0.00226 2.00053 A24 1.94425 0.00002 0.00000 0.00222 0.00221 1.94647 A25 1.35524 0.00002 0.00000 0.01058 0.01053 1.36577 A26 1.12510 -0.00007 0.00000 -0.00605 -0.00605 1.11906 A27 1.75658 -0.00006 0.00000 -0.01199 -0.01200 1.74458 A28 0.73329 0.00002 0.00000 -0.00889 -0.00884 0.72445 A29 1.80893 0.00002 0.00000 -0.00585 -0.00584 1.80309 A30 2.02659 0.00004 0.00000 -0.00793 -0.00791 2.01867 A31 2.01200 0.00003 0.00000 -0.00767 -0.00764 2.00436 A32 2.07452 0.00001 0.00000 0.00257 0.00252 2.07704 A33 2.08969 0.00002 0.00000 0.00142 0.00142 2.09110 A34 0.73328 0.00002 0.00000 -0.00888 -0.00883 0.72444 A35 1.75711 -0.00006 0.00000 -0.01244 -0.01245 1.74465 A36 1.35512 0.00002 0.00000 0.01068 0.01062 1.36574 A37 1.12521 -0.00007 0.00000 -0.00614 -0.00614 1.11907 A38 1.94365 0.00002 0.00000 0.00272 0.00271 1.94636 A39 1.99829 -0.00003 0.00000 0.00230 0.00225 2.00054 A40 1.33266 -0.00002 0.00000 0.00586 0.00584 1.33851 A41 1.33261 -0.00003 0.00000 0.00590 0.00589 1.33850 A42 1.74064 0.00001 0.00000 0.00526 0.00527 1.74592 A43 2.12960 0.00003 0.00000 0.00634 0.00633 2.13593 A44 2.04561 -0.00003 0.00000 -0.00012 -0.00019 2.04541 A45 2.04562 -0.00003 0.00000 -0.00013 -0.00020 2.04542 A46 1.80898 0.00003 0.00000 -0.00590 -0.00589 1.80309 A47 2.02706 0.00004 0.00000 -0.00833 -0.00832 2.01874 A48 2.07453 0.00001 0.00000 0.00256 0.00251 2.07704 A49 2.08965 0.00001 0.00000 0.00145 0.00145 2.09110 A50 2.01156 0.00003 0.00000 -0.00730 -0.00727 2.00429 A51 1.75655 -0.00005 0.00000 -0.01196 -0.01197 1.74457 A52 1.35526 0.00002 0.00000 0.01057 0.01051 1.36577 A53 0.73331 0.00002 0.00000 -0.00891 -0.00886 0.72445 A54 1.99827 -0.00003 0.00000 0.00231 0.00226 2.00053 A55 1.12505 -0.00007 0.00000 -0.00600 -0.00600 1.11905 A56 1.94428 0.00002 0.00000 0.00220 0.00219 1.94647 D1 1.11758 -0.00007 0.00000 0.00862 0.00864 1.12621 D2 0.00028 0.00000 0.00000 -0.00024 -0.00024 0.00005 D3 -1.64137 -0.00001 0.00000 -0.00919 -0.00921 -1.65057 D4 3.07385 -0.00001 0.00000 0.01029 0.01032 3.08417 D5 1.95656 0.00006 0.00000 0.00143 0.00145 1.95800 D6 0.31491 0.00006 0.00000 -0.00753 -0.00752 0.30738 D7 0.67936 -0.00010 0.00000 0.01410 0.01408 0.69344 D8 -0.43793 -0.00003 0.00000 0.00524 0.00521 -0.43272 D9 -2.07958 -0.00004 0.00000 -0.00371 -0.00377 -2.08334 D10 1.49752 -0.00007 0.00000 0.00080 0.00093 1.49845 D11 0.38023 0.00000 0.00000 -0.00806 -0.00794 0.37229 D12 -1.26142 0.00000 0.00000 -0.01702 -0.01692 -1.27834 D13 -0.60347 -0.00003 0.00000 0.02383 0.02384 -0.57963 D14 -1.72076 0.00004 0.00000 0.01497 0.01496 -1.70580 D15 2.92077 0.00003 0.00000 0.00602 0.00599 2.92677 D16 -0.00058 0.00000 0.00000 0.00048 0.00048 -0.00010 D17 -1.11702 0.00007 0.00000 -0.00909 -0.00910 -1.12612 D18 -3.07346 0.00001 0.00000 -0.01063 -0.01066 -3.08412 D19 0.60392 0.00003 0.00000 -0.02422 -0.02422 0.57970 D20 -0.67865 0.00010 0.00000 -0.01470 -0.01467 -0.69332 D21 -1.49678 0.00007 0.00000 -0.00142 -0.00155 -1.49833 D22 0.00028 0.00000 0.00000 -0.00024 -0.00024 0.00005 D23 -1.95616 -0.00007 0.00000 -0.00178 -0.00180 -1.95796 D24 1.72123 -0.00004 0.00000 -0.01537 -0.01536 1.70587 D25 0.43866 0.00003 0.00000 -0.00585 -0.00581 0.43284 D26 -0.37948 -0.00001 0.00000 0.00743 0.00732 -0.37216 D27 1.64192 0.00001 0.00000 0.00873 0.00875 1.65067 D28 -0.31452 -0.00006 0.00000 0.00719 0.00719 -0.30734 D29 -2.92032 -0.00003 0.00000 -0.00640 -0.00637 -2.92669 D30 2.08029 0.00004 0.00000 0.00312 0.00317 2.08346 D31 1.26215 0.00000 0.00000 0.01640 0.01630 1.27846 D32 2.23954 0.00006 0.00000 0.00172 0.00178 2.24132 D33 -0.00044 0.00000 0.00000 0.00036 0.00037 -0.00007 D34 -2.02205 0.00003 0.00000 0.00105 0.00108 -2.02097 D35 -0.00044 0.00000 0.00000 0.00036 0.00037 -0.00007 D36 -2.24043 -0.00006 0.00000 -0.00100 -0.00105 -2.24147 D37 2.02115 -0.00003 0.00000 -0.00031 -0.00034 2.02082 D38 -2.02206 0.00003 0.00000 0.00105 0.00108 -2.02097 D39 2.02115 -0.00003 0.00000 -0.00031 -0.00033 2.02082 D40 -0.00046 0.00000 0.00000 0.00038 0.00038 -0.00008 D41 -0.00058 0.00000 0.00000 0.00048 0.00048 -0.00010 D42 0.00028 0.00000 0.00000 -0.00024 -0.00024 0.00005 D43 1.11757 -0.00007 0.00000 0.00863 0.00864 1.12621 D44 -1.64137 -0.00001 0.00000 -0.00919 -0.00921 -1.65057 D45 0.38023 0.00000 0.00000 -0.00806 -0.00795 0.37229 D46 1.49752 -0.00007 0.00000 0.00080 0.00093 1.49845 D47 -1.26142 0.00000 0.00000 -0.01701 -0.01692 -1.27834 D48 -0.43791 -0.00003 0.00000 0.00522 0.00518 -0.43272 D49 0.67938 -0.00010 0.00000 0.01408 0.01406 0.69345 D50 -2.07956 -0.00004 0.00000 -0.00373 -0.00378 -2.08334 D51 -1.72080 0.00004 0.00000 0.01501 0.01500 -1.70580 D52 -0.60351 -0.00003 0.00000 0.02387 0.02388 -0.57963 D53 2.92073 0.00003 0.00000 0.00606 0.00603 2.92676 D54 1.95652 0.00006 0.00000 0.00147 0.00149 1.95800 D55 3.07380 -0.00001 0.00000 0.01033 0.01037 3.08417 D56 0.31486 0.00006 0.00000 -0.00748 -0.00748 0.30738 D57 0.00028 0.00000 0.00000 -0.00024 -0.00024 0.00005 D58 -0.37948 -0.00001 0.00000 0.00743 0.00731 -0.37216 D59 1.72119 -0.00004 0.00000 -0.01533 -0.01532 1.70587 D60 -1.95619 -0.00007 0.00000 -0.00174 -0.00176 -1.95796 D61 0.43868 0.00003 0.00000 -0.00587 -0.00584 0.43285 D62 -1.11703 0.00007 0.00000 -0.00908 -0.00909 -1.12612 D63 -1.49679 0.00006 0.00000 -0.00141 -0.00154 -1.49833 D64 0.60388 0.00003 0.00000 -0.02418 -0.02418 0.57970 D65 -3.07351 0.00001 0.00000 -0.01058 -0.01062 -3.08412 D66 -0.67863 0.00010 0.00000 -0.01471 -0.01469 -0.69332 D67 1.64191 0.00001 0.00000 0.00874 0.00876 1.65067 D68 1.26215 0.00000 0.00000 0.01641 0.01631 1.27846 D69 -2.92037 -0.00003 0.00000 -0.00636 -0.00633 -2.92670 D70 -0.31457 -0.00006 0.00000 0.00724 0.00723 -0.30734 D71 2.08030 0.00003 0.00000 0.00311 0.00316 2.08346 Item Value Threshold Converged? Maximum Force 0.000679 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.043901 0.001800 NO RMS Displacement 0.010334 0.001200 NO Predicted change in Energy=-1.479165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108567 1.220172 -0.185237 2 6 0 1.429520 0.000557 0.404176 3 6 0 1.109538 -1.219366 -0.185134 4 6 0 -1.108568 -1.220206 -0.185221 5 6 0 -1.429519 -0.000584 0.404180 6 6 0 -1.109537 1.219332 -0.185143 7 1 0 1.330151 2.146647 0.336106 8 1 0 1.619498 0.000682 1.477901 9 1 0 -1.619493 -0.000698 1.477906 10 1 0 -1.112808 1.297841 -1.268186 11 1 0 -1.331818 2.145587 0.336294 12 1 0 1.111708 1.298586 -1.268288 13 1 0 1.331821 -2.145615 0.336312 14 1 0 1.112808 -1.297887 -1.268177 15 1 0 -1.111715 -1.298632 -1.268272 16 1 0 -1.330151 -2.146675 0.336133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392077 0.000000 3 C 2.439538 1.392079 0.000000 4 C 3.297140 2.877420 2.218107 0.000000 5 C 2.877418 2.859039 2.877417 1.392077 0.000000 6 C 2.218104 2.877415 3.297202 2.439538 1.392079 7 H 1.085934 2.149467 3.413268 4.189849 3.497286 8 H 2.124673 1.090403 2.124679 3.420364 3.232550 9 H 3.420362 3.232550 3.420301 2.124673 1.090403 10 H 2.472512 3.308047 3.528194 2.741057 2.140800 11 H 2.661553 3.497249 4.189870 3.413265 2.149466 12 H 1.085891 2.140799 2.741042 3.528027 3.307994 13 H 3.413265 2.149466 1.085934 2.661556 3.497250 14 H 2.741058 2.140800 1.085891 2.472517 3.308050 15 H 3.528029 3.307997 2.472537 1.085891 2.140799 16 H 4.189849 3.497287 2.661523 1.085934 2.149467 6 7 8 9 10 6 C 0.000000 7 H 2.661520 0.000000 8 H 3.420300 2.447975 0.000000 9 H 2.124679 3.822982 3.238991 0.000000 10 H 1.085890 3.043398 4.085231 3.079604 0.000000 11 H 1.085934 2.661969 3.822846 2.447974 1.827839 12 H 2.472532 1.827842 3.079604 4.085239 2.224516 13 H 4.189870 4.292262 2.447973 3.822847 4.517523 14 H 3.528196 3.806018 3.079604 4.085234 3.419235 15 H 2.741042 4.517375 4.085242 3.079604 2.596473 16 H 3.413268 5.050724 3.822984 2.447975 3.806018 11 12 13 14 15 11 H 0.000000 12 H 3.043503 0.000000 13 H 5.050682 3.806010 0.000000 14 H 4.517525 2.596473 1.827839 0.000000 15 H 3.806010 3.418940 3.043508 2.224523 0.000000 16 H 4.292262 4.517374 2.661972 3.043402 1.827842 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 -1.108973 1.219819 0.177269 2 6 0 -1.429520 0.000097 -0.412144 3 6 0 -1.109132 -1.219719 0.177165 4 6 0 1.108975 -1.219821 0.177253 5 6 0 1.429519 -0.000092 -0.412148 6 6 0 1.109131 1.219717 0.177174 7 1 0 -1.330865 2.146220 -0.344075 8 1 0 -1.619498 0.000159 -1.485869 9 1 0 1.619493 -0.000143 -1.485874 10 1 0 1.112376 1.298228 1.260218 11 1 0 1.331104 2.146046 -0.344262 12 1 0 -1.112140 1.298232 1.260320 13 1 0 -1.331107 -2.146042 -0.344281 14 1 0 -1.112375 -1.298241 1.260208 15 1 0 1.112148 -1.298245 1.260303 16 1 0 1.330866 -2.146216 -0.344101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453472 3.5487913 2.2736339 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 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. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0229460200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 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) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 15086 IAlg= 4 N= 140 NDim= 140 NE2= 238277 trying DSYEV. SCF Done: E(RB3LYP) = -234.558653095 A.U. after 11 cycles Convg = 0.3520D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 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. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 1.13D+02 8.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 1.71D+01 9.08D-01. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 1.63D-01 9.46D-02. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 2.22D-04 2.80D-03. 48 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 1.78D-07 8.97D-05. 25 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 1.19D-10 2.57D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 6.48D-14 6.57D-08. 1 vectors produced by pass 7 Test12= 5.28D-15 1.96D-09 XBig12= 4.51D-17 2.21D-09. Inverted reduced A of dimension 269 with in-core refinement. Isotropic polarizability for W= 0.000000 70.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000091625 -0.000000985 -0.000030340 2 6 0.000091222 -0.000000347 0.000051436 3 6 0.000091955 0.000002840 -0.000032148 4 6 -0.000091845 0.000001090 -0.000030469 5 6 -0.000091222 0.000000073 0.000051437 6 6 -0.000091733 -0.000002728 -0.000032016 7 1 0.000055706 0.000031594 0.000020091 8 1 0.000006140 -0.000000228 0.000002321 9 1 -0.000006143 0.000000243 0.000002321 10 1 -0.000020074 -0.000000612 -0.000015996 11 1 -0.000055556 0.000031725 0.000020328 12 1 0.000020598 -0.000000608 -0.000015870 13 1 0.000055514 -0.000031695 0.000020302 14 1 0.000019859 0.000000604 -0.000015796 15 1 -0.000020379 0.000000600 -0.000015668 16 1 -0.000055667 -0.000031565 0.000020067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091955 RMS 0.000040900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072091 RMS 0.000014083 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.01447 0.00192 0.00353 0.00496 0.00599 Eigenvalues --- 0.01029 0.01105 0.01207 0.01313 0.01364 Eigenvalues --- 0.01394 0.01507 0.01522 0.01562 0.02062 Eigenvalues --- 0.02276 0.03108 0.04244 0.05477 0.05789 Eigenvalues --- 0.07469 0.07516 0.08099 0.08615 0.08711 Eigenvalues --- 0.09337 0.09428 0.09476 0.26630 0.27132 Eigenvalues --- 0.27279 0.27364 0.27871 0.28245 0.30326 Eigenvalues --- 0.31095 0.34424 0.34835 0.35522 0.36690 Eigenvalues --- 0.38147 0.50575 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R16 R22 1 0.33961 -0.33961 0.24011 -0.24011 0.24010 R14 R13 R25 R17 R4 1 -0.24010 -0.13684 0.13684 -0.13683 0.13683 RFO step: Lambda0=5.021347921D-13 Lambda=-3.46606501D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123513 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63065 0.00004 0.00000 -0.00016 -0.00016 2.63048 R2 4.19161 0.00004 0.00000 0.00912 0.00912 4.20073 R3 2.05212 0.00002 0.00000 0.00009 0.00009 2.05221 R4 4.67237 0.00003 0.00000 0.00603 0.00603 4.67840 R5 5.02961 0.00005 0.00000 0.00876 0.00876 5.03837 R6 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R7 2.63065 0.00004 0.00000 -0.00016 -0.00016 2.63049 R8 5.40280 0.00007 0.00000 0.00413 0.00413 5.40693 R9 2.06056 0.00000 0.00000 -0.00001 -0.00001 2.06055 R10 4.19161 0.00004 0.00000 0.00912 0.00912 4.20073 R11 2.05212 0.00002 0.00000 0.00009 0.00009 2.05221 R12 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R13 4.67242 0.00003 0.00000 0.00598 0.00599 4.67840 R14 5.02955 0.00005 0.00000 0.00882 0.00882 5.03837 R15 2.63064 0.00004 0.00000 -0.00016 -0.00016 2.63048 R16 5.02961 0.00005 0.00000 0.00876 0.00876 5.03837 R17 4.67238 0.00003 0.00000 0.00602 0.00602 4.67840 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.05212 0.00002 0.00000 0.00009 0.00009 2.05221 R20 2.63065 0.00004 0.00000 -0.00016 -0.00016 2.63049 R21 2.06056 0.00000 0.00000 -0.00001 -0.00001 2.06055 R22 5.02954 0.00005 0.00000 0.00882 0.00882 5.03837 R23 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R24 2.05212 0.00002 0.00000 0.00009 0.00009 2.05221 R25 4.67241 0.00003 0.00000 0.00599 0.00599 4.67840 A1 1.80309 0.00000 0.00000 -0.00096 -0.00096 1.80213 A2 2.09110 0.00000 0.00000 0.00019 0.00019 2.09129 A3 2.00436 0.00000 0.00000 -0.00118 -0.00118 2.00318 A4 2.01867 0.00000 0.00000 -0.00125 -0.00125 2.01742 A5 2.07704 0.00000 0.00000 0.00035 0.00035 2.07739 A6 1.94636 0.00000 0.00000 0.00014 0.00014 1.94650 A7 1.36574 0.00000 0.00000 0.00100 0.00100 1.36674 A8 2.00054 0.00000 0.00000 0.00043 0.00043 2.00096 A9 0.72444 0.00000 0.00000 -0.00109 -0.00109 0.72336 A10 1.11907 0.00000 0.00000 -0.00057 -0.00057 1.11850 A11 1.74465 0.00000 0.00000 -0.00137 -0.00137 1.74328 A12 2.13593 -0.00001 0.00000 0.00056 0.00056 2.13649 A13 1.33851 0.00000 0.00000 0.00096 0.00096 1.33947 A14 2.04541 0.00001 0.00000 0.00016 0.00016 2.04557 A15 1.33850 0.00000 0.00000 0.00096 0.00096 1.33947 A16 2.04542 0.00001 0.00000 0.00015 0.00015 2.04557 A17 1.74592 0.00000 0.00000 0.00051 0.00051 1.74643 A18 1.80309 0.00000 0.00000 -0.00096 -0.00096 1.80213 A19 2.09110 0.00000 0.00000 0.00019 0.00019 2.09129 A20 2.07704 0.00000 0.00000 0.00035 0.00035 2.07739 A21 2.00429 0.00000 0.00000 -0.00111 -0.00111 2.00318 A22 2.01874 0.00000 0.00000 -0.00131 -0.00131 2.01743 A23 2.00053 0.00000 0.00000 0.00043 0.00043 2.00096 A24 1.94647 0.00000 0.00000 0.00004 0.00004 1.94651 A25 1.36577 0.00000 0.00000 0.00097 0.00097 1.36674 A26 1.11906 0.00000 0.00000 -0.00055 -0.00055 1.11850 A27 1.74458 0.00000 0.00000 -0.00130 -0.00130 1.74328 A28 0.72445 0.00000 0.00000 -0.00109 -0.00109 0.72336 A29 1.80309 0.00000 0.00000 -0.00096 -0.00096 1.80213 A30 2.01867 0.00000 0.00000 -0.00125 -0.00125 2.01742 A31 2.00436 0.00000 0.00000 -0.00118 -0.00118 2.00318 A32 2.07704 0.00000 0.00000 0.00035 0.00035 2.07739 A33 2.09110 0.00000 0.00000 0.00019 0.00019 2.09129 A34 0.72444 0.00000 0.00000 -0.00109 -0.00109 0.72336 A35 1.74465 0.00000 0.00000 -0.00138 -0.00138 1.74328 A36 1.36574 0.00000 0.00000 0.00100 0.00100 1.36674 A37 1.11907 0.00000 0.00000 -0.00057 -0.00057 1.11850 A38 1.94636 0.00000 0.00000 0.00014 0.00014 1.94650 A39 2.00054 0.00000 0.00000 0.00043 0.00043 2.00096 A40 1.33851 0.00000 0.00000 0.00096 0.00096 1.33947 A41 1.33850 0.00000 0.00000 0.00096 0.00096 1.33947 A42 1.74592 0.00000 0.00000 0.00051 0.00051 1.74643 A43 2.13593 -0.00001 0.00000 0.00056 0.00056 2.13649 A44 2.04541 0.00001 0.00000 0.00016 0.00016 2.04557 A45 2.04542 0.00001 0.00000 0.00015 0.00015 2.04557 A46 1.80309 0.00000 0.00000 -0.00096 -0.00096 1.80213 A47 2.01874 0.00000 0.00000 -0.00132 -0.00132 2.01743 A48 2.07704 0.00000 0.00000 0.00035 0.00035 2.07739 A49 2.09110 0.00000 0.00000 0.00019 0.00019 2.09129 A50 2.00429 0.00000 0.00000 -0.00111 -0.00111 2.00318 A51 1.74457 0.00000 0.00000 -0.00130 -0.00130 1.74328 A52 1.36577 0.00000 0.00000 0.00097 0.00097 1.36674 A53 0.72445 0.00000 0.00000 -0.00109 -0.00109 0.72336 A54 2.00053 0.00000 0.00000 0.00043 0.00043 2.00096 A55 1.11905 0.00000 0.00000 -0.00055 -0.00055 1.11850 A56 1.94647 0.00000 0.00000 0.00004 0.00004 1.94651 D1 1.12621 0.00000 0.00000 0.00168 0.00168 1.12790 D2 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D3 -1.65057 0.00000 0.00000 -0.00107 -0.00107 -1.65165 D4 3.08417 0.00000 0.00000 0.00139 0.00139 3.08556 D5 1.95800 0.00000 0.00000 -0.00034 -0.00034 1.95767 D6 0.30738 0.00000 0.00000 -0.00137 -0.00137 0.30602 D7 0.69344 0.00000 0.00000 0.00248 0.00248 0.69592 D8 -0.43272 0.00000 0.00000 0.00075 0.00075 -0.43197 D9 -2.08334 0.00000 0.00000 -0.00028 -0.00028 -2.08362 D10 1.49845 0.00000 0.00000 0.00077 0.00077 1.49923 D11 0.37229 0.00000 0.00000 -0.00096 -0.00095 0.37133 D12 -1.27834 0.00000 0.00000 -0.00199 -0.00198 -1.28032 D13 -0.57963 0.00000 0.00000 0.00356 0.00356 -0.57607 D14 -1.70580 0.00000 0.00000 0.00183 0.00183 -1.70397 D15 2.92677 0.00000 0.00000 0.00080 0.00080 2.92757 D16 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D17 -1.12612 0.00000 0.00000 -0.00177 -0.00177 -1.12789 D18 -3.08412 0.00000 0.00000 -0.00143 -0.00144 -3.08556 D19 0.57970 0.00000 0.00000 -0.00363 -0.00363 0.57608 D20 -0.69332 0.00000 0.00000 -0.00259 -0.00259 -0.69592 D21 -1.49833 0.00000 0.00000 -0.00088 -0.00089 -1.49922 D22 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D23 -1.95796 0.00000 0.00000 0.00029 0.00029 -1.95766 D24 1.70587 0.00000 0.00000 -0.00190 -0.00190 1.70397 D25 0.43284 0.00000 0.00000 -0.00087 -0.00087 0.43198 D26 -0.37216 0.00000 0.00000 0.00084 0.00084 -0.37132 D27 1.65067 0.00000 0.00000 0.00099 0.00099 1.65165 D28 -0.30734 0.00000 0.00000 0.00132 0.00132 -0.30601 D29 -2.92669 0.00000 0.00000 -0.00087 -0.00087 -2.92756 D30 2.08346 0.00000 0.00000 0.00016 0.00016 2.08363 D31 1.27846 0.00000 0.00000 0.00187 0.00187 1.28033 D32 2.24132 -0.00001 0.00000 -0.00023 -0.00023 2.24110 D33 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D34 -2.02097 0.00000 0.00000 -0.00008 -0.00008 -2.02105 D35 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D36 -2.24147 0.00001 0.00000 0.00037 0.00037 -2.24110 D37 2.02082 0.00000 0.00000 0.00022 0.00022 2.02104 D38 -2.02097 0.00000 0.00000 -0.00008 -0.00008 -2.02105 D39 2.02082 0.00000 0.00000 0.00022 0.00022 2.02104 D40 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D41 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D42 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D43 1.12621 0.00000 0.00000 0.00168 0.00168 1.12790 D44 -1.65057 0.00000 0.00000 -0.00107 -0.00107 -1.65165 D45 0.37229 0.00000 0.00000 -0.00096 -0.00095 0.37133 D46 1.49845 0.00000 0.00000 0.00077 0.00077 1.49923 D47 -1.27834 0.00000 0.00000 -0.00198 -0.00198 -1.28032 D48 -0.43272 0.00000 0.00000 0.00075 0.00075 -0.43197 D49 0.69345 0.00000 0.00000 0.00248 0.00248 0.69592 D50 -2.08334 0.00000 0.00000 -0.00028 -0.00028 -2.08362 D51 -1.70580 0.00000 0.00000 0.00184 0.00184 -1.70397 D52 -0.57963 0.00000 0.00000 0.00356 0.00356 -0.57607 D53 2.92676 0.00000 0.00000 0.00081 0.00081 2.92757 D54 1.95800 0.00000 0.00000 -0.00034 -0.00034 1.95767 D55 3.08417 0.00000 0.00000 0.00139 0.00139 3.08556 D56 0.30738 0.00000 0.00000 -0.00137 -0.00137 0.30602 D57 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00000 D58 -0.37216 0.00000 0.00000 0.00084 0.00084 -0.37132 D59 1.70587 0.00000 0.00000 -0.00190 -0.00190 1.70397 D60 -1.95796 0.00000 0.00000 0.00029 0.00029 -1.95766 D61 0.43285 0.00000 0.00000 -0.00087 -0.00087 0.43198 D62 -1.12612 0.00000 0.00000 -0.00177 -0.00177 -1.12789 D63 -1.49833 0.00000 0.00000 -0.00088 -0.00089 -1.49922 D64 0.57970 0.00000 0.00000 -0.00362 -0.00362 0.57608 D65 -3.08412 0.00000 0.00000 -0.00143 -0.00143 -3.08556 D66 -0.69332 0.00000 0.00000 -0.00260 -0.00259 -0.69592 D67 1.65067 0.00000 0.00000 0.00099 0.00099 1.65165 D68 1.27846 0.00000 0.00000 0.00187 0.00187 1.28033 D69 -2.92670 0.00000 0.00000 -0.00087 -0.00087 -2.92756 D70 -0.30734 0.00000 0.00000 0.00132 0.00132 -0.30601 D71 2.08346 0.00000 0.00000 0.00016 0.00016 2.08363 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005049 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-1.733031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110986 1.220302 -0.185233 2 6 0 1.430612 0.000549 0.404417 3 6 0 1.111946 -1.219464 -0.185215 4 6 0 -1.110986 -1.220335 -0.185217 5 6 0 -1.430610 -0.000577 0.404421 6 6 0 -1.111946 1.219430 -0.185224 7 1 0 1.332803 2.146780 0.336102 8 1 0 1.621137 0.000632 1.478039 9 1 0 -1.621133 -0.000649 1.478044 10 1 0 -1.113899 1.297630 -1.268293 11 1 0 -1.334490 2.145730 0.336117 12 1 0 1.112868 1.298497 -1.268302 13 1 0 1.334491 -2.145759 0.336135 14 1 0 1.113896 -1.297675 -1.268283 15 1 0 -1.112871 -1.298542 -1.268285 16 1 0 -1.332802 -2.146808 0.336128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391993 0.000000 3 C 2.439765 1.391993 0.000000 4 C 3.300586 2.880616 2.222932 0.000000 5 C 2.880616 2.861223 2.880616 1.391993 0.000000 6 C 2.222932 2.880616 3.300591 2.439765 1.391993 7 H 1.085981 2.149544 3.413523 4.193011 3.500323 8 H 2.124693 1.090396 2.124693 3.423693 3.235092 9 H 3.423693 3.235092 3.423691 2.124693 1.090396 10 H 2.475704 3.309821 3.530327 2.741024 2.140939 11 H 2.666191 3.500322 4.193014 3.413523 2.149544 12 H 1.085890 2.140938 2.741022 3.530314 3.309815 13 H 3.413523 2.149544 1.085981 2.666191 3.500322 14 H 2.741024 2.140939 1.085890 2.475704 3.309821 15 H 3.530314 3.309815 2.475704 1.085890 2.140938 16 H 4.193011 3.500323 2.666188 1.085981 2.149544 6 7 8 9 10 6 C 0.000000 7 H 2.666188 0.000000 8 H 3.423691 2.448082 0.000000 9 H 2.124693 3.826384 3.242270 0.000000 10 H 1.085890 3.046554 4.087171 3.079801 0.000000 11 H 1.085981 2.667293 3.826377 2.448081 1.828131 12 H 2.475704 1.828132 3.079802 4.087169 2.226767 13 H 4.193014 4.292539 2.448081 3.826377 4.519483 14 H 3.530327 3.806079 3.079801 4.087171 3.420333 15 H 2.741022 4.519472 4.087169 3.079802 2.596172 16 H 3.413523 5.053746 3.826384 2.448082 3.806079 11 12 13 14 15 11 H 0.000000 12 H 3.046559 0.000000 13 H 5.053745 3.806078 0.000000 14 H 4.519483 2.596172 1.828131 0.000000 15 H 3.806078 3.420311 3.046559 2.226767 0.000000 16 H 4.292539 4.519472 2.667293 3.046554 1.828132 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 -1.111458 1.219888 0.177300 2 6 0 -1.430612 0.000012 -0.412349 3 6 0 -1.111474 -1.219878 0.177282 4 6 0 1.111458 -1.219889 0.177284 5 6 0 1.430611 -0.000007 -0.412354 6 6 0 1.111475 1.219876 0.177291 7 1 0 -1.333634 2.146280 -0.344034 8 1 0 -1.621137 0.000021 -1.485971 9 1 0 1.621133 -0.000005 -1.485976 10 1 0 1.113397 1.298077 1.260360 11 1 0 1.333660 2.146262 -0.344049 12 1 0 -1.113370 1.298082 1.260369 13 1 0 -1.333661 -2.146259 -0.344068 14 1 0 -1.113393 -1.298090 1.260350 15 1 0 1.113374 -1.298095 1.260352 16 1 0 1.333633 -2.146276 -0.344060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4445390 3.5391458 2.2695935 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 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. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9062873218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 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) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -234.558654836 A.U. after 7 cycles Convg = 0.4769D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 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. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 1.14D+02 8.68D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 1.72D+01 9.09D-01. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 1.65D-01 9.51D-02. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 2.23D-04 2.81D-03. 48 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 1.79D-07 8.97D-05. 25 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 1.20D-10 2.58D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 6.57D-14 6.57D-08. 1 vectors produced by pass 7 Test12= 5.28D-15 1.96D-09 XBig12= 4.58D-17 2.21D-09. Inverted reduced A of dimension 269 with in-core refinement. Isotropic polarizability for W= 0.000000 70.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000000287 0.000000166 -0.000000313 2 6 0.000001596 0.000000084 0.000000737 3 6 0.000000359 -0.000000098 -0.000000394 4 6 -0.000000288 -0.000000169 -0.000000316 5 6 -0.000001597 0.000000019 0.000000737 6 6 -0.000000358 0.000000095 -0.000000391 7 1 0.000000470 0.000000391 0.000000270 8 1 -0.000000030 0.000000007 0.000000023 9 1 0.000000030 -0.000000020 0.000000023 10 1 -0.000000228 -0.000000023 -0.000000299 11 1 -0.000000435 0.000000411 0.000000289 12 1 0.000000357 0.000000005 -0.000000304 13 1 0.000000444 -0.000000447 0.000000307 14 1 0.000000227 0.000000017 -0.000000326 15 1 -0.000000355 -0.000000011 -0.000000332 16 1 -0.000000480 -0.000000427 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001597 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000814 RMS 0.000000174 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.01435 0.00192 0.00351 0.00496 0.00596 Eigenvalues --- 0.01030 0.01101 0.01203 0.01306 0.01359 Eigenvalues --- 0.01388 0.01501 0.01516 0.01556 0.02052 Eigenvalues --- 0.02272 0.03103 0.04235 0.05483 0.05795 Eigenvalues --- 0.07475 0.07528 0.08105 0.08626 0.08720 Eigenvalues --- 0.09341 0.09431 0.09485 0.26645 0.27146 Eigenvalues --- 0.27291 0.27393 0.27899 0.28259 0.30341 Eigenvalues --- 0.31114 0.34431 0.34839 0.35541 0.36713 Eigenvalues --- 0.38150 0.50607 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R16 R22 1 0.33959 -0.33959 0.24074 -0.24074 0.24074 R14 R25 R13 R4 R17 1 -0.24074 0.13715 -0.13715 0.13715 -0.13715 RFO step: Lambda0=5.984795992D-17 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63048 0.00000 0.00000 0.00000 0.00000 2.63049 R2 4.20073 0.00000 0.00000 0.00006 0.00006 4.20080 R3 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R4 4.67840 0.00000 0.00000 0.00005 0.00005 4.67845 R5 5.03837 0.00000 0.00000 0.00006 0.00006 5.03843 R6 2.05203 0.00000 0.00000 0.00000 0.00000 2.05204 R7 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R8 5.40693 0.00000 0.00000 0.00004 0.00004 5.40697 R9 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R10 4.20073 0.00000 0.00000 0.00006 0.00006 4.20080 R11 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R12 2.05203 0.00000 0.00000 0.00000 0.00000 2.05204 R13 4.67840 0.00000 0.00000 0.00005 0.00005 4.67845 R14 5.03837 0.00000 0.00000 0.00006 0.00006 5.03843 R15 2.63048 0.00000 0.00000 0.00000 0.00000 2.63049 R16 5.03837 0.00000 0.00000 0.00006 0.00006 5.03843 R17 4.67840 0.00000 0.00000 0.00005 0.00005 4.67845 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05204 R19 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R20 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R21 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R22 5.03837 0.00000 0.00000 0.00006 0.00006 5.03843 R23 2.05203 0.00000 0.00000 0.00000 0.00000 2.05204 R24 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R25 4.67840 0.00000 0.00000 0.00005 0.00005 4.67845 A1 1.80213 0.00000 0.00000 -0.00001 -0.00001 1.80212 A2 2.09129 0.00000 0.00000 0.00000 0.00000 2.09129 A3 2.00318 0.00000 0.00000 -0.00001 -0.00001 2.00317 A4 2.01742 0.00000 0.00000 -0.00001 -0.00001 2.01742 A5 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A6 1.94650 0.00000 0.00000 0.00000 0.00000 1.94651 A7 1.36674 0.00000 0.00000 0.00001 0.00001 1.36675 A8 2.00096 0.00000 0.00000 0.00000 0.00000 2.00097 A9 0.72336 0.00000 0.00000 -0.00001 -0.00001 0.72335 A10 1.11850 0.00000 0.00000 0.00000 0.00000 1.11850 A11 1.74328 0.00000 0.00000 -0.00001 -0.00001 1.74327 A12 2.13649 0.00000 0.00000 0.00000 0.00000 2.13649 A13 1.33947 0.00000 0.00000 0.00001 0.00001 1.33947 A14 2.04557 0.00000 0.00000 0.00000 0.00000 2.04557 A15 1.33947 0.00000 0.00000 0.00000 0.00000 1.33947 A16 2.04557 0.00000 0.00000 0.00000 0.00000 2.04557 A17 1.74643 0.00000 0.00000 0.00000 0.00000 1.74643 A18 1.80213 0.00000 0.00000 0.00000 0.00000 1.80212 A19 2.09129 0.00000 0.00000 0.00000 0.00000 2.09129 A20 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A21 2.00318 0.00000 0.00000 0.00000 0.00000 2.00317 A22 2.01743 0.00000 0.00000 -0.00001 -0.00001 2.01742 A23 2.00096 0.00000 0.00000 0.00000 0.00000 2.00097 A24 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A25 1.36674 0.00000 0.00000 0.00001 0.00001 1.36675 A26 1.11850 0.00000 0.00000 0.00000 0.00000 1.11850 A27 1.74328 0.00000 0.00000 -0.00001 -0.00001 1.74327 A28 0.72336 0.00000 0.00000 -0.00001 -0.00001 0.72335 A29 1.80213 0.00000 0.00000 -0.00001 -0.00001 1.80212 A30 2.01742 0.00000 0.00000 -0.00001 -0.00001 2.01742 A31 2.00318 0.00000 0.00000 -0.00001 -0.00001 2.00317 A32 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A33 2.09129 0.00000 0.00000 0.00000 0.00000 2.09129 A34 0.72336 0.00000 0.00000 -0.00001 -0.00001 0.72335 A35 1.74328 0.00000 0.00000 -0.00001 -0.00001 1.74327 A36 1.36674 0.00000 0.00000 0.00001 0.00001 1.36675 A37 1.11850 0.00000 0.00000 0.00000 0.00000 1.11850 A38 1.94650 0.00000 0.00000 0.00000 0.00000 1.94651 A39 2.00096 0.00000 0.00000 0.00000 0.00000 2.00097 A40 1.33947 0.00000 0.00000 0.00001 0.00001 1.33947 A41 1.33947 0.00000 0.00000 0.00000 0.00000 1.33947 A42 1.74643 0.00000 0.00000 0.00000 0.00000 1.74643 A43 2.13649 0.00000 0.00000 0.00000 0.00000 2.13649 A44 2.04557 0.00000 0.00000 0.00000 0.00000 2.04557 A45 2.04557 0.00000 0.00000 0.00000 0.00000 2.04557 A46 1.80213 0.00000 0.00000 0.00000 0.00000 1.80212 A47 2.01743 0.00000 0.00000 -0.00001 -0.00001 2.01742 A48 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A49 2.09129 0.00000 0.00000 0.00000 0.00000 2.09129 A50 2.00318 0.00000 0.00000 0.00000 0.00000 2.00317 A51 1.74328 0.00000 0.00000 -0.00001 -0.00001 1.74327 A52 1.36674 0.00000 0.00000 0.00001 0.00001 1.36675 A53 0.72336 0.00000 0.00000 -0.00001 -0.00001 0.72335 A54 2.00096 0.00000 0.00000 0.00000 0.00000 2.00097 A55 1.11850 0.00000 0.00000 0.00000 0.00000 1.11850 A56 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 D1 1.12790 0.00000 0.00000 0.00001 0.00001 1.12790 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.65165 0.00000 0.00000 -0.00001 -0.00001 -1.65166 D4 3.08556 0.00000 0.00000 0.00001 0.00001 3.08557 D5 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 D6 0.30602 0.00000 0.00000 -0.00001 -0.00001 0.30601 D7 0.69592 0.00000 0.00000 0.00001 0.00001 0.69594 D8 -0.43197 0.00000 0.00000 0.00000 0.00000 -0.43197 D9 -2.08362 0.00000 0.00000 0.00000 0.00000 -2.08362 D10 1.49923 0.00000 0.00000 0.00000 0.00000 1.49922 D11 0.37133 0.00000 0.00000 -0.00001 -0.00001 0.37132 D12 -1.28032 0.00000 0.00000 -0.00001 -0.00001 -1.28033 D13 -0.57607 0.00000 0.00000 0.00002 0.00002 -0.57606 D14 -1.70397 0.00000 0.00000 0.00001 0.00001 -1.70396 D15 2.92757 0.00000 0.00000 0.00000 0.00000 2.92757 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 -1.12789 0.00000 0.00000 -0.00001 -0.00001 -1.12790 D18 -3.08556 0.00000 0.00000 -0.00001 -0.00001 -3.08557 D19 0.57608 0.00000 0.00000 -0.00002 -0.00002 0.57606 D20 -0.69592 0.00000 0.00000 -0.00002 -0.00002 -0.69594 D21 -1.49922 0.00000 0.00000 -0.00001 -0.00001 -1.49922 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.95766 0.00000 0.00000 0.00000 0.00000 -1.95766 D24 1.70397 0.00000 0.00000 -0.00001 -0.00001 1.70396 D25 0.43198 0.00000 0.00000 -0.00001 -0.00001 0.43197 D26 -0.37132 0.00000 0.00000 0.00000 0.00000 -0.37132 D27 1.65165 0.00000 0.00000 0.00000 0.00000 1.65166 D28 -0.30601 0.00000 0.00000 0.00000 0.00000 -0.30601 D29 -2.92756 0.00000 0.00000 -0.00001 -0.00001 -2.92757 D30 2.08363 0.00000 0.00000 0.00000 0.00000 2.08362 D31 1.28033 0.00000 0.00000 0.00001 0.00001 1.28033 D32 2.24110 0.00000 0.00000 0.00000 0.00000 2.24110 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02105 0.00000 0.00000 0.00000 0.00000 -2.02104 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24110 0.00000 0.00000 0.00001 0.00001 -2.24110 D37 2.02104 0.00000 0.00000 0.00000 0.00000 2.02104 D38 -2.02105 0.00000 0.00000 0.00000 0.00000 -2.02104 D39 2.02104 0.00000 0.00000 0.00001 0.00001 2.02104 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.12790 0.00000 0.00000 0.00001 0.00001 1.12790 D44 -1.65165 0.00000 0.00000 -0.00001 -0.00001 -1.65166 D45 0.37133 0.00000 0.00000 -0.00001 -0.00001 0.37132 D46 1.49923 0.00000 0.00000 0.00000 0.00000 1.49922 D47 -1.28032 0.00000 0.00000 -0.00001 -0.00001 -1.28033 D48 -0.43197 0.00000 0.00000 0.00000 0.00000 -0.43197 D49 0.69592 0.00000 0.00000 0.00001 0.00001 0.69594 D50 -2.08362 0.00000 0.00000 0.00000 0.00000 -2.08362 D51 -1.70397 0.00000 0.00000 0.00001 0.00001 -1.70396 D52 -0.57607 0.00000 0.00000 0.00002 0.00002 -0.57606 D53 2.92757 0.00000 0.00000 0.00000 0.00000 2.92757 D54 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 D55 3.08556 0.00000 0.00000 0.00001 0.00001 3.08557 D56 0.30602 0.00000 0.00000 -0.00001 -0.00001 0.30601 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37132 0.00000 0.00000 0.00000 0.00000 -0.37132 D59 1.70397 0.00000 0.00000 -0.00001 -0.00001 1.70396 D60 -1.95766 0.00000 0.00000 0.00000 0.00000 -1.95766 D61 0.43198 0.00000 0.00000 -0.00001 -0.00001 0.43197 D62 -1.12789 0.00000 0.00000 -0.00001 -0.00001 -1.12790 D63 -1.49922 0.00000 0.00000 -0.00001 -0.00001 -1.49922 D64 0.57608 0.00000 0.00000 -0.00002 -0.00002 0.57606 D65 -3.08556 0.00000 0.00000 -0.00001 -0.00001 -3.08557 D66 -0.69592 0.00000 0.00000 -0.00002 -0.00002 -0.69594 D67 1.65165 0.00000 0.00000 0.00000 0.00000 1.65166 D68 1.28033 0.00000 0.00000 0.00001 0.00001 1.28033 D69 -2.92756 0.00000 0.00000 -0.00001 -0.00001 -2.92757 D70 -0.30601 0.00000 0.00000 0.00000 0.00000 -0.30601 D71 2.08363 0.00000 0.00000 0.00000 0.00000 2.08362 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.011682D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2229 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4757 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6662 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0859 -DE/DX = 0.0 ! ! R7 R(2,3) 1.392 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8612 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2229 -DE/DX = 0.0 ! ! R11 R(3,13) 1.086 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0859 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4757 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6662 -DE/DX = 0.0 ! ! R15 R(4,5) 1.392 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6662 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4757 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0859 -DE/DX = 0.0 ! ! R19 R(4,16) 1.086 -DE/DX = 0.0 ! ! R20 R(5,6) 1.392 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6662 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0859 -DE/DX = 0.0 ! ! R24 R(6,11) 1.086 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.2542 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8221 -DE/DX = 0.0 ! ! A3 A(2,1,10) 114.774 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.5899 -DE/DX = 0.0 ! ! A5 A(2,1,12) 119.0257 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.5263 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3085 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.6468 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.4452 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.0854 -DE/DX = 0.0 ! ! A11 A(11,1,12) 99.8825 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.412 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.7458 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.2026 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.7458 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.2026 -DE/DX = 0.0 ! ! A17 A(5,2,8) 100.0629 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.2542 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.8221 -DE/DX = 0.0 ! ! A20 A(2,3,14) 119.0257 -DE/DX = 0.0 ! ! A21 A(2,3,15) 114.7737 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.5901 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.6468 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.5267 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3086 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.0855 -DE/DX = 0.0 ! ! A27 A(14,3,16) 99.8823 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.4453 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.2542 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.5899 -DE/DX = 0.0 ! ! A31 A(5,4,14) 114.774 -DE/DX = 0.0 ! ! A32 A(5,4,15) 119.0257 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.8221 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.4452 -DE/DX = 0.0 ! ! A35 A(13,4,15) 99.8825 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3085 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.0854 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.5263 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.6468 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.7458 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.7458 -DE/DX = 0.0 ! ! A42 A(2,5,9) 100.0629 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.412 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.2026 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.2026 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.2542 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.5901 -DE/DX = 0.0 ! ! A48 A(5,6,10) 119.0257 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.8221 -DE/DX = 0.0 ! ! A50 A(5,6,12) 114.7737 -DE/DX = 0.0 ! ! A51 A(7,6,10) 99.8823 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3086 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.4453 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.6468 -DE/DX = 0.0 ! ! A55 A(10,6,12) 64.0854 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.5267 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.6237 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0002 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.6324 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.7896 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.1661 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 17.5335 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.8736 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.75 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.3826 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.8993 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.2757 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -73.3569 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -33.0065 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -97.63 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.7374 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) -0.0003 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.6234 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.7895 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 33.0068 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.8731 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.8988 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.1659 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 97.6304 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.7504 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.2753 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.6328 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -17.5333 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.737 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.383 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 73.3573 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4053 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) -0.0003 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7975 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) -0.0003 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4059 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.7969 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7975 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7969 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) -0.0003 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) -0.0003 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0002 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.6237 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.6324 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.2757 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.8993 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -73.3569 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.75 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.8736 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.3826 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -97.63 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -33.0065 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.7374 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.1661 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.7896 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 17.5335 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0002 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.2753 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 97.6304 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.1659 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.7504 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.6234 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.8988 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 33.0068 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.7895 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.8731 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.6328 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 73.3573 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.737 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -17.5333 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.3831 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110986 1.220302 -0.185233 2 6 0 1.430612 0.000549 0.404417 3 6 0 1.111946 -1.219464 -0.185215 4 6 0 -1.110986 -1.220335 -0.185217 5 6 0 -1.430610 -0.000577 0.404421 6 6 0 -1.111946 1.219430 -0.185224 7 1 0 1.332803 2.146780 0.336102 8 1 0 1.621137 0.000632 1.478039 9 1 0 -1.621133 -0.000649 1.478044 10 1 0 -1.113899 1.297630 -1.268293 11 1 0 -1.334490 2.145730 0.336117 12 1 0 1.112868 1.298497 -1.268302 13 1 0 1.334491 -2.145759 0.336135 14 1 0 1.113896 -1.297675 -1.268283 15 1 0 -1.112871 -1.298542 -1.268285 16 1 0 -1.332802 -2.146808 0.336128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391993 0.000000 3 C 2.439765 1.391993 0.000000 4 C 3.300586 2.880616 2.222932 0.000000 5 C 2.880616 2.861223 2.880616 1.391993 0.000000 6 C 2.222932 2.880616 3.300591 2.439765 1.391993 7 H 1.085981 2.149544 3.413523 4.193011 3.500323 8 H 2.124693 1.090396 2.124693 3.423693 3.235092 9 H 3.423693 3.235092 3.423691 2.124693 1.090396 10 H 2.475704 3.309821 3.530327 2.741024 2.140939 11 H 2.666191 3.500322 4.193014 3.413523 2.149544 12 H 1.085890 2.140938 2.741022 3.530314 3.309815 13 H 3.413523 2.149544 1.085981 2.666191 3.500322 14 H 2.741024 2.140939 1.085890 2.475704 3.309821 15 H 3.530314 3.309815 2.475704 1.085890 2.140938 16 H 4.193011 3.500323 2.666188 1.085981 2.149544 6 7 8 9 10 6 C 0.000000 7 H 2.666188 0.000000 8 H 3.423691 2.448082 0.000000 9 H 2.124693 3.826384 3.242270 0.000000 10 H 1.085890 3.046554 4.087171 3.079801 0.000000 11 H 1.085981 2.667293 3.826377 2.448081 1.828131 12 H 2.475704 1.828132 3.079802 4.087169 2.226767 13 H 4.193014 4.292539 2.448081 3.826377 4.519483 14 H 3.530327 3.806079 3.079801 4.087171 3.420333 15 H 2.741022 4.519472 4.087169 3.079802 2.596172 16 H 3.413523 5.053746 3.826384 2.448082 3.806079 11 12 13 14 15 11 H 0.000000 12 H 3.046559 0.000000 13 H 5.053745 3.806078 0.000000 14 H 4.519483 2.596172 1.828131 0.000000 15 H 3.806078 3.420311 3.046559 2.226767 0.000000 16 H 4.292539 4.519472 2.667293 3.046554 1.828132 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 -1.111458 1.219888 0.177300 2 6 0 -1.430612 0.000012 -0.412349 3 6 0 -1.111474 -1.219878 0.177282 4 6 0 1.111458 -1.219889 0.177284 5 6 0 1.430611 -0.000007 -0.412354 6 6 0 1.111475 1.219876 0.177291 7 1 0 -1.333634 2.146280 -0.344034 8 1 0 -1.621137 0.000021 -1.485971 9 1 0 1.621133 -0.000005 -1.485976 10 1 0 1.113397 1.298077 1.260360 11 1 0 1.333660 2.146262 -0.344049 12 1 0 -1.113370 1.298082 1.260369 13 1 0 -1.333661 -2.146259 -0.344068 14 1 0 -1.113393 -1.298090 1.260350 15 1 0 1.113374 -1.298095 1.260352 16 1 0 1.333633 -2.146276 -0.344060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4445390 3.5391458 2.2695935 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (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 -- -10.18463 -10.18463 -10.18463 -10.18462 -10.17323 Alpha occ. eigenvalues -- -10.17321 -0.79554 -0.75858 -0.68379 -0.63944 Alpha occ. eigenvalues -- -0.56171 -0.52518 -0.47549 -0.44918 -0.43476 Alpha occ. eigenvalues -- -0.39914 -0.37863 -0.36643 -0.35439 -0.34025 Alpha occ. eigenvalues -- -0.33340 -0.22716 -0.21495 Alpha virt. eigenvalues -- 0.00235 0.00433 0.09657 0.11597 0.12940 Alpha virt. eigenvalues -- 0.13284 0.13987 0.17775 0.18774 0.19082 Alpha virt. eigenvalues -- 0.19577 0.23184 0.23473 0.26828 0.32888 Alpha virt. eigenvalues -- 0.36032 0.40704 0.47838 0.49746 0.54511 Alpha virt. eigenvalues -- 0.54653 0.54768 0.58114 0.60231 0.61816 Alpha virt. eigenvalues -- 0.64393 0.64694 0.66899 0.69893 0.72132 Alpha virt. eigenvalues -- 0.76255 0.78344 0.81563 0.85032 0.85097 Alpha virt. eigenvalues -- 0.85706 0.85710 0.88237 0.89239 0.91103 Alpha virt. eigenvalues -- 0.92684 0.93541 0.96043 0.99302 1.07462 Alpha virt. eigenvalues -- 1.12489 1.18280 1.18767 1.26132 1.36885 Alpha virt. eigenvalues -- 1.41082 1.43599 1.44652 1.48514 1.53717 Alpha virt. eigenvalues -- 1.55283 1.62297 1.66770 1.77249 1.77640 Alpha virt. eigenvalues -- 1.81484 1.90561 1.92228 1.94499 1.96167 Alpha virt. eigenvalues -- 2.00518 2.00616 2.03569 2.04457 2.07019 Alpha virt. eigenvalues -- 2.07496 2.13194 2.18643 2.20296 2.24386 Alpha virt. eigenvalues -- 2.29477 2.32571 2.33221 2.35478 2.36431 Alpha virt. eigenvalues -- 2.38642 2.40381 2.40384 2.50306 2.51592 Alpha virt. eigenvalues -- 2.51785 2.56371 2.56871 2.57897 2.58615 Alpha virt. eigenvalues -- 2.61022 2.62493 2.68011 2.81484 2.81967 Alpha virt. eigenvalues -- 2.82721 2.84297 2.88422 2.93063 3.01760 Alpha virt. eigenvalues -- 3.05181 3.22207 3.25823 3.31379 3.34103 Alpha virt. eigenvalues -- 3.38690 3.44813 3.50571 3.54128 3.66768 Alpha virt. eigenvalues -- 3.70289 4.16520 4.40279 4.42789 4.61451 Alpha virt. eigenvalues -- 4.61859 4.72049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984104 0.561248 -0.047173 -0.020677 -0.022437 0.108785 2 C 0.561248 4.697957 0.561247 -0.022437 -0.039806 -0.022437 3 C -0.047173 0.561247 4.984105 0.108785 -0.022437 -0.020677 4 C -0.020677 -0.022437 0.108785 4.984105 0.561248 -0.047173 5 C -0.022437 -0.039806 -0.022437 0.561248 4.697957 0.561248 6 C 0.108785 -0.022437 -0.020677 -0.047173 0.561248 4.984105 7 H 0.374458 -0.025383 0.005222 0.000208 0.000376 -0.007123 8 H -0.052669 0.387699 -0.052669 0.000325 -0.001067 0.000325 9 H 0.000325 -0.001067 0.000325 -0.052669 0.387699 -0.052669 10 H -0.012396 -0.001338 0.001204 -0.009630 -0.035559 0.382230 11 H -0.007123 0.000376 0.000208 0.005222 -0.025383 0.374458 12 H 0.382230 -0.035560 -0.009630 0.001204 -0.001339 -0.012396 13 H 0.005222 -0.025383 0.374458 -0.007123 0.000376 0.000208 14 H -0.009630 -0.035559 0.382230 -0.012396 -0.001338 0.001204 15 H 0.001204 -0.001339 -0.012396 0.382230 -0.035560 -0.009630 16 H 0.000208 0.000376 -0.007123 0.374458 -0.025383 0.005222 7 8 9 10 11 12 1 C 0.374458 -0.052669 0.000325 -0.012396 -0.007123 0.382230 2 C -0.025383 0.387699 -0.001067 -0.001338 0.000376 -0.035560 3 C 0.005222 -0.052669 0.000325 0.001204 0.000208 -0.009630 4 C 0.000208 0.000325 -0.052669 -0.009630 0.005222 0.001204 5 C 0.000376 -0.001067 0.387699 -0.035559 -0.025383 -0.001339 6 C -0.007123 0.000325 -0.052669 0.382230 0.374458 -0.012396 7 H 0.602111 -0.007831 0.000060 0.000922 -0.001880 -0.043174 8 H -0.007831 0.646510 -0.000329 -0.000055 0.000060 0.005899 9 H 0.000060 -0.000329 0.646510 0.005899 -0.007831 -0.000055 10 H 0.000922 -0.000055 0.005899 0.607447 -0.043174 -0.005145 11 H -0.001880 0.000060 -0.007831 -0.043174 0.602111 0.000922 12 H -0.043174 0.005899 -0.000055 -0.005145 0.000922 0.607447 13 H -0.000226 -0.007831 0.000060 -0.000008 -0.000001 -0.000040 14 H -0.000040 0.005899 -0.000055 -0.000158 -0.000008 0.004998 15 H -0.000008 -0.000055 0.005899 0.004998 -0.000040 -0.000158 16 H -0.000001 0.000060 -0.007831 -0.000040 -0.000226 -0.000008 13 14 15 16 1 C 0.005222 -0.009630 0.001204 0.000208 2 C -0.025383 -0.035559 -0.001339 0.000376 3 C 0.374458 0.382230 -0.012396 -0.007123 4 C -0.007123 -0.012396 0.382230 0.374458 5 C 0.000376 -0.001338 -0.035560 -0.025383 6 C 0.000208 0.001204 -0.009630 0.005222 7 H -0.000226 -0.000040 -0.000008 -0.000001 8 H -0.007831 0.005899 -0.000055 0.000060 9 H 0.000060 -0.000055 0.005899 -0.007831 10 H -0.000008 -0.000158 0.004998 -0.000040 11 H -0.000001 -0.000008 -0.000040 -0.000226 12 H -0.000040 0.004998 -0.000158 -0.000008 13 H 0.602111 -0.043174 0.000922 -0.001880 14 H -0.043174 0.607447 -0.005145 0.000922 15 H 0.000922 -0.005145 0.607447 -0.043174 16 H -0.001880 0.000922 -0.043174 0.602111 Mulliken atomic charges: 1 1 C -0.245678 2 C 0.001405 3 C -0.245679 4 C -0.245678 5 C 0.001405 6 C -0.245678 7 H 0.102309 8 H 0.075727 9 H 0.075727 10 H 0.104804 11 H 0.102308 12 H 0.104803 13 H 0.102308 14 H 0.104804 15 H 0.104804 16 H 0.102309 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038566 2 C 0.077133 3 C -0.038567 4 C -0.038566 5 C 0.077133 6 C -0.038566 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.075279 2 C -0.117425 3 C 0.075279 4 C 0.075279 5 C -0.117425 6 C 0.075280 7 H -0.007083 8 H 0.005564 9 H 0.005564 10 H -0.012265 11 H -0.007084 12 H -0.012265 13 H -0.007084 14 H -0.012265 15 H -0.012265 16 H -0.007083 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055931 2 C -0.111861 3 C 0.055930 4 C 0.055930 5 C -0.111861 6 C 0.055930 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 607.4589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0653 Tot= 0.0653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3545 YY= -35.5834 ZZ= -35.6538 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4906 YY= 2.2805 ZZ= 2.2101 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2296 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5584 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5072 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.2643 YYYY= -319.1855 ZZZZ= -95.2450 XXXY= 0.0003 XXXZ= 0.0003 YYYX= 0.0001 YYYZ= -0.0006 ZZZX= 0.0002 ZZZY= -0.0006 XXYY= -119.9734 XXZZ= -79.6939 YYZZ= -70.4427 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.249062873218D+02 E-N=-9.920102789270D+02 KE= 2.321962622080D+02 Exact polarizability: 73.968 0.000 81.910 0.000 0.000 55.818 Approx polarizability: 127.797 0.000 142.929 0.000 0.000 82.987 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -520.0612 -11.0281 0.0003 0.0004 0.0005 14.5676 Low frequencies --- 19.2589 135.1626 259.4835 ****** 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 -- -520.0610 135.1074 259.4835 Red. masses -- 9.0795 2.2596 6.7690 Frc consts -- 1.4468 0.0243 0.2685 IR Inten -- 0.5379 0.0000 0.3065 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.15 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.15 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.01 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 1 0.00 -0.01 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 10 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.01 -0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.01 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.01 -0.01 15 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.01 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 335.5855 380.3520 401.1462 Red. masses -- 4.4587 2.0761 2.0848 Frc consts -- 0.2958 0.1770 0.1977 IR Inten -- 0.0000 5.6054 0.1976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.16 0.05 -0.07 0.00 0.09 -0.04 -0.04 0.05 2 6 0.00 0.13 0.00 0.15 0.00 0.00 0.16 0.00 -0.11 3 6 0.20 0.16 -0.05 -0.07 0.00 0.09 -0.04 0.04 0.05 4 6 0.20 -0.16 0.05 -0.07 0.00 -0.09 0.04 0.04 0.05 5 6 0.00 -0.13 0.00 0.15 0.00 0.00 -0.16 0.00 -0.11 6 6 -0.20 -0.16 -0.05 -0.07 0.00 -0.09 0.04 -0.04 0.05 7 1 -0.24 0.15 0.04 -0.02 0.00 0.06 0.08 0.02 0.10 8 1 0.00 0.16 0.00 0.53 0.00 -0.07 0.51 0.00 -0.17 9 1 0.00 -0.16 0.00 0.53 0.00 0.07 -0.51 0.00 -0.17 10 1 -0.21 -0.16 -0.05 -0.26 0.03 -0.09 0.19 -0.17 0.06 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.06 -0.08 0.02 0.10 12 1 -0.21 0.16 0.05 -0.26 -0.03 0.09 -0.19 -0.17 0.06 13 1 0.24 0.15 -0.04 -0.02 0.00 0.06 0.08 -0.02 0.10 14 1 0.21 0.16 -0.05 -0.26 0.03 0.09 -0.19 0.17 0.06 15 1 0.21 -0.16 0.05 -0.26 -0.03 -0.09 0.19 0.17 0.06 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.06 -0.08 -0.02 0.10 7 8 9 A A A Frequencies -- 402.8811 435.2042 742.5284 Red. masses -- 1.7294 1.8232 1.4069 Frc consts -- 0.1654 0.2035 0.4570 IR Inten -- 2.6560 0.0462 0.0218 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 -0.02 0.00 -0.12 0.10 0.00 0.09 0.13 0.00 0.00 3 6 0.01 0.09 0.03 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.01 -0.09 -0.03 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.02 0.00 0.12 -0.10 0.00 0.09 -0.13 0.00 0.00 6 6 0.01 0.09 -0.03 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 -0.02 0.04 0.28 0.01 -0.04 -0.26 -0.38 0.02 0.13 8 1 -0.08 0.00 -0.11 0.27 0.00 0.06 -0.22 0.00 0.06 9 1 -0.08 0.00 0.11 -0.27 0.00 0.06 0.22 0.00 0.06 10 1 0.07 0.37 -0.05 0.10 0.34 -0.04 -0.22 -0.07 -0.01 11 1 -0.02 -0.04 -0.28 -0.01 -0.04 -0.26 0.38 0.02 0.13 12 1 0.07 -0.37 0.05 -0.10 0.34 -0.04 0.22 -0.07 -0.01 13 1 -0.02 -0.04 0.28 0.01 0.04 -0.26 -0.38 -0.02 0.13 14 1 0.07 0.37 0.05 -0.10 -0.34 -0.04 0.22 0.07 -0.01 15 1 0.07 -0.37 -0.05 0.10 -0.34 -0.04 -0.22 0.07 -0.01 16 1 -0.02 0.04 -0.28 -0.01 0.04 -0.26 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 765.3010 776.3935 824.0271 Red. masses -- 1.4400 1.1053 1.0885 Frc consts -- 0.4969 0.3925 0.4355 IR Inten -- 34.3292 1.0131 22.6473 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 0.01 2 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.01 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.01 5 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.01 7 1 -0.40 -0.01 0.06 0.26 -0.07 -0.19 -0.39 -0.05 0.03 8 1 -0.33 0.00 0.07 0.00 0.05 0.00 0.00 -0.07 0.00 9 1 -0.33 0.00 -0.07 0.00 0.05 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.32 0.18 0.03 0.29 0.04 0.02 11 1 -0.40 0.01 -0.06 -0.26 -0.07 -0.19 0.39 -0.05 0.03 12 1 0.14 -0.03 -0.02 -0.32 0.18 0.03 -0.29 0.04 0.02 13 1 -0.40 0.01 0.06 -0.26 -0.07 0.19 0.39 -0.05 -0.03 14 1 0.14 0.03 -0.02 0.32 0.18 -0.03 0.29 0.04 -0.02 15 1 0.14 -0.03 0.02 -0.32 0.18 -0.03 -0.29 0.04 -0.02 16 1 -0.40 -0.01 -0.06 0.26 -0.07 0.19 -0.39 -0.05 -0.03 13 14 15 A A A Frequencies -- 856.1541 952.4169 973.1541 Red. masses -- 1.1733 1.0709 1.2126 Frc consts -- 0.5067 0.5723 0.6766 IR Inten -- 0.0000 0.0000 2.3243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 3 6 0.00 0.02 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 -0.01 6 6 0.00 -0.02 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.30 0.08 0.16 -0.18 -0.17 -0.17 0.35 0.03 -0.06 8 1 0.00 -0.10 0.00 0.00 0.22 0.00 -0.23 0.00 0.05 9 1 0.00 0.10 0.00 0.00 -0.22 0.00 0.23 0.00 0.05 10 1 0.31 0.15 0.05 0.22 -0.29 -0.01 -0.30 0.02 -0.01 11 1 -0.30 -0.08 -0.16 -0.18 0.17 0.17 -0.35 0.03 -0.06 12 1 0.31 -0.15 -0.05 0.22 0.29 0.01 0.30 0.02 -0.01 13 1 0.30 0.08 -0.16 0.18 -0.17 0.17 0.35 -0.03 -0.06 14 1 -0.31 -0.15 0.05 -0.22 0.29 -0.01 0.30 -0.02 -0.01 15 1 -0.31 0.15 -0.05 -0.22 -0.29 0.01 -0.30 -0.02 -0.01 16 1 0.30 -0.08 0.16 0.18 0.17 -0.17 -0.35 -0.03 -0.06 16 17 18 A A A Frequencies -- 979.8118 1005.3923 1008.5691 Red. masses -- 1.0869 1.3923 1.2454 Frc consts -- 0.6148 0.8292 0.7464 IR Inten -- 0.0641 0.0137 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.03 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.04 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.04 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.03 0.00 0.01 0.00 6 6 -0.01 -0.02 0.04 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.17 -0.36 -0.14 -0.02 0.34 0.07 -0.02 8 1 0.00 0.27 0.00 0.17 0.00 -0.01 0.00 -0.02 0.00 9 1 0.00 0.27 0.00 0.17 0.00 0.01 0.00 0.02 0.00 10 1 -0.23 0.27 0.01 -0.28 0.01 0.01 0.35 0.00 0.01 11 1 0.16 -0.17 -0.17 -0.36 0.14 0.02 0.34 -0.07 0.02 12 1 0.23 0.27 0.01 -0.28 -0.01 -0.01 0.35 0.00 -0.01 13 1 0.16 -0.17 0.17 -0.36 0.14 -0.02 -0.34 0.07 0.02 14 1 -0.23 0.27 -0.01 -0.28 0.01 -0.01 -0.35 0.00 0.01 15 1 0.23 0.27 -0.01 -0.28 -0.01 0.01 -0.35 0.00 -0.01 16 1 -0.16 -0.17 0.17 -0.36 -0.14 0.02 -0.34 -0.07 -0.02 19 20 21 A A A Frequencies -- 1033.2405 1038.0023 1072.7332 Red. masses -- 1.4448 1.3914 1.3483 Frc consts -- 0.9088 0.8833 0.9142 IR Inten -- 0.1894 43.5061 6.7336 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 0.03 0.08 0.00 2 6 -0.06 0.00 0.00 -0.06 0.00 0.01 0.00 0.00 -0.01 3 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 0.03 -0.08 0.00 4 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.03 0.08 0.00 5 6 0.06 0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 0.01 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.03 -0.08 0.00 7 1 0.08 0.24 0.21 -0.14 0.18 0.20 0.08 0.19 0.16 8 1 0.38 0.00 -0.08 0.46 0.00 -0.09 -0.29 0.00 0.04 9 1 -0.38 0.00 -0.08 0.46 0.00 0.09 -0.29 0.00 -0.04 10 1 -0.22 -0.08 0.00 0.20 0.07 0.02 -0.35 0.09 -0.02 11 1 -0.08 0.24 0.21 -0.14 -0.18 -0.20 0.08 -0.19 -0.16 12 1 0.22 -0.08 0.00 0.20 -0.07 -0.02 -0.35 -0.09 0.02 13 1 0.08 -0.24 0.21 -0.14 -0.18 0.20 0.08 -0.19 0.16 14 1 0.22 0.08 0.00 0.20 0.07 -0.02 -0.35 0.09 0.02 15 1 -0.22 0.08 0.00 0.20 -0.07 0.02 -0.35 -0.09 -0.02 16 1 -0.08 -0.24 0.21 -0.14 0.18 -0.20 0.08 0.19 -0.16 22 23 24 A A A Frequencies -- 1074.8903 1277.6714 1280.6717 Red. masses -- 1.3566 1.3690 2.1632 Frc consts -- 0.9235 1.3167 2.0903 IR Inten -- 0.0577 0.5822 0.2415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.01 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 -0.03 0.00 0.04 0.00 0.08 0.00 0.05 0.00 0.17 3 6 -0.01 0.08 -0.01 -0.01 -0.04 0.05 -0.03 0.04 -0.09 4 6 0.01 0.08 -0.01 0.01 -0.04 0.05 -0.03 -0.04 0.09 5 6 0.03 0.00 0.04 0.00 0.08 0.00 0.05 0.00 -0.17 6 6 0.01 -0.08 -0.01 -0.01 -0.04 -0.05 -0.03 0.04 0.09 7 1 -0.14 -0.17 -0.11 -0.06 -0.07 -0.06 0.12 0.02 -0.03 8 1 0.43 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 0.18 9 1 -0.43 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 10 1 -0.30 0.04 -0.03 0.17 -0.21 -0.04 -0.04 0.43 0.07 11 1 0.14 -0.17 -0.11 0.06 -0.07 -0.06 0.12 -0.02 0.03 12 1 0.30 0.04 -0.03 -0.17 -0.21 -0.04 -0.04 -0.43 -0.07 13 1 -0.14 0.17 -0.11 0.06 -0.07 0.06 0.12 -0.02 -0.03 14 1 0.30 -0.04 -0.03 0.17 -0.21 0.04 -0.04 0.43 -0.07 15 1 -0.30 -0.04 -0.03 -0.17 -0.21 0.04 -0.04 -0.43 0.07 16 1 0.14 0.17 -0.11 -0.06 -0.07 0.06 0.12 0.02 0.03 25 26 27 A A A Frequencies -- 1287.2018 1298.5799 1437.7081 Red. masses -- 2.0351 1.2488 1.3025 Frc consts -- 1.9867 1.2407 1.5862 IR Inten -- 0.6566 0.0000 4.1745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.09 -0.02 -0.03 -0.05 0.01 0.00 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.03 -0.09 0.02 -0.03 0.05 -0.01 0.00 -0.03 4 6 0.02 0.03 -0.09 0.02 0.03 -0.05 0.01 0.00 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.03 -0.09 -0.02 0.03 0.05 -0.01 0.00 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.28 8 1 0.04 0.00 0.18 0.00 0.64 0.00 0.00 -0.39 0.00 9 1 -0.04 0.00 0.18 0.00 -0.64 0.00 0.00 -0.39 0.00 10 1 0.15 -0.42 -0.06 -0.03 0.19 0.05 -0.02 -0.21 0.03 11 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.28 12 1 -0.15 -0.42 -0.06 -0.03 -0.19 -0.05 0.02 -0.21 0.03 13 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.28 14 1 -0.15 0.42 -0.06 0.03 -0.19 0.05 -0.02 -0.21 -0.03 15 1 0.15 0.42 -0.06 0.03 0.19 -0.05 0.02 -0.21 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.28 28 29 30 A A A Frequencies -- 1448.4529 1531.6644 1545.3340 Red. masses -- 1.1805 1.3559 1.3060 Frc consts -- 1.4592 1.8742 1.8376 IR Inten -- 0.0000 0.3420 5.5268 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.07 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 3 6 0.00 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.07 -0.04 4 6 0.00 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.07 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 0.00 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.07 -0.04 7 1 -0.03 -0.19 -0.31 0.03 0.16 0.34 0.02 0.15 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.05 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 10 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 11 1 -0.03 0.19 0.31 0.03 -0.16 -0.34 -0.02 0.15 0.33 12 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 13 1 0.03 -0.19 0.31 0.03 -0.16 0.34 0.02 -0.15 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 16 1 0.03 0.19 -0.31 0.03 0.16 -0.34 -0.02 -0.15 0.33 31 32 33 A A A Frequencies -- 1568.0629 1635.3514 3134.4173 Red. masses -- 1.9572 3.6136 1.0832 Frc consts -- 2.8354 5.6939 6.2703 IR Inten -- 0.1842 0.0000 7.1006 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.15 0.00 0.00 -0.27 0.00 0.01 0.00 0.06 3 6 -0.01 -0.10 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.10 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.15 0.00 0.00 0.27 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.10 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.25 0.01 0.02 -0.19 0.03 -0.11 0.07 8 1 0.00 -0.28 0.00 0.00 0.36 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.28 0.00 0.00 -0.36 0.00 -0.12 0.00 0.67 10 1 0.09 0.33 -0.06 0.02 0.28 -0.09 0.00 0.00 0.05 11 1 0.05 0.05 0.25 0.01 -0.02 0.19 0.03 0.11 -0.07 12 1 -0.09 0.33 -0.06 0.02 -0.28 0.09 0.00 0.00 -0.05 13 1 0.05 0.05 -0.25 -0.01 0.02 0.19 0.03 0.11 0.07 14 1 0.09 0.33 0.06 -0.02 -0.28 -0.09 0.00 0.00 -0.05 15 1 -0.09 0.33 0.06 -0.02 0.28 0.09 0.00 0.00 0.05 16 1 -0.05 0.05 -0.25 -0.01 -0.02 -0.19 0.03 -0.11 -0.07 34 35 36 A A A Frequencies -- 3137.6182 3144.6844 3148.7449 Red. masses -- 1.0851 1.0584 1.0629 Frc consts -- 6.2939 6.1665 6.2087 IR Inten -- 31.4937 0.0000 10.7007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.06 0.06 -0.27 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.67 0.00 0.00 0.00 -0.03 0.00 -0.16 9 1 -0.12 0.00 0.67 0.00 0.00 0.00 -0.03 0.00 0.16 10 1 0.00 0.00 0.02 -0.01 0.02 0.38 0.01 -0.02 -0.38 11 1 0.02 0.09 -0.06 0.06 0.27 -0.16 -0.06 -0.25 0.15 12 1 0.00 0.00 0.02 -0.01 -0.02 -0.38 0.01 0.02 0.38 13 1 -0.02 -0.09 -0.06 -0.06 -0.27 -0.16 -0.06 -0.25 -0.15 14 1 0.00 0.00 0.02 0.01 -0.02 0.38 0.01 -0.02 0.38 15 1 0.00 0.00 0.02 0.01 0.02 -0.38 0.01 0.02 -0.38 16 1 0.02 -0.09 -0.06 -0.06 0.27 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3153.3685 3159.0584 3228.2461 Red. masses -- 1.0553 1.0605 1.1168 Frc consts -- 6.1829 6.2353 6.8571 IR Inten -- 28.0768 4.3964 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.07 0.33 -0.18 8 1 0.00 0.00 0.00 0.02 0.00 0.12 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.12 0.00 0.00 0.00 10 1 -0.01 0.02 0.36 0.01 -0.02 -0.36 0.00 0.02 0.31 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.07 -0.33 0.18 12 1 0.01 0.02 0.36 -0.01 -0.02 -0.36 0.00 -0.02 -0.31 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.07 0.33 0.18 14 1 -0.01 0.02 -0.36 -0.01 0.02 -0.36 0.00 -0.03 0.31 15 1 0.01 0.02 -0.36 0.01 0.02 -0.36 0.00 0.02 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.07 -0.33 -0.18 40 41 42 A A A Frequencies -- 3229.3041 3239.0577 3242.7122 Red. masses -- 1.1159 1.1149 1.1145 Frc consts -- 6.8561 6.8917 6.9045 IR Inten -- 0.9479 12.7955 43.8510 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 -0.02 0.00 -0.10 0.00 0.00 0.00 -0.02 0.00 -0.09 9 1 -0.02 0.00 0.10 0.00 0.00 0.00 0.02 0.00 -0.09 10 1 0.00 0.03 0.31 0.00 0.03 0.34 0.01 -0.03 -0.34 11 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 12 1 0.00 -0.03 -0.31 0.00 0.03 0.34 -0.01 -0.03 -0.34 13 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 14 1 0.00 0.03 -0.31 0.00 0.03 -0.34 -0.01 0.03 -0.34 15 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.01 0.03 -0.34 16 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.05813 509.93694 795.18257 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21330 0.16985 0.10892 Rotational constants (GHZ): 4.44454 3.53915 2.26959 1 imaginary frequencies ignored. Zero-point vibrational energy 368331.9 (Joules/Mol) 88.03344 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.39 373.34 482.83 547.24 577.16 (Kelvin) 579.66 626.16 1068.33 1101.10 1117.06 1185.59 1231.81 1370.31 1400.15 1409.73 1446.53 1451.10 1486.60 1493.45 1543.42 1546.53 1838.28 1842.60 1851.99 1868.36 2068.54 2084.00 2203.72 2223.39 2256.09 2352.90 4509.72 4514.33 4524.49 4530.34 4536.99 4545.17 4644.72 4646.24 4660.28 4665.53 Zero-point correction= 0.140290 (Hartree/Particle) Thermal correction to Energy= 0.146661 Thermal correction to Enthalpy= 0.147605 Thermal correction to Gibbs Free Energy= 0.110852 Sum of electronic and zero-point Energies= -234.418365 Sum of electronic and thermal Energies= -234.411994 Sum of electronic and thermal Enthalpies= -234.411050 Sum of electronic and thermal Free Energies= -234.447803 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.031 24.698 77.353 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.601 Vibrational 90.254 18.736 11.623 Vibration 1 0.613 1.918 2.872 Vibration 2 0.668 1.747 1.665 Vibration 3 0.717 1.604 1.233 Vibration 4 0.750 1.512 1.038 Vibration 5 0.767 1.468 0.958 Vibration 6 0.768 1.464 0.952 Vibration 7 0.796 1.393 0.842 Q Log10(Q) Ln(Q) Total Bot 0.102703D-50 -50.988417 -117.405169 Total V=0 0.347107D+14 13.540463 31.178068 Vib (Bot) 0.241910D-63 -63.616347 -146.482052 Vib (Bot) 1 0.150695D+01 0.178098 0.410085 Vib (Bot) 2 0.748722D+00 -0.125679 -0.289388 Vib (Bot) 3 0.554853D+00 -0.255822 -0.589051 Vib (Bot) 4 0.475247D+00 -0.323081 -0.743921 Vib (Bot) 5 0.443945D+00 -0.352671 -0.812055 Vib (Bot) 6 0.441470D+00 -0.355099 -0.817646 Vib (Bot) 7 0.398730D+00 -0.399321 -0.919470 Vib (V=0) 0.817586D+01 0.912533 2.101186 Vib (V=0) 1 0.208773D+01 0.319674 0.736077 Vib (V=0) 2 0.140032D+01 0.146229 0.336704 Vib (V=0) 3 0.124690D+01 0.095832 0.220662 Vib (V=0) 4 0.118983D+01 0.075483 0.173807 Vib (V=0) 5 0.116865D+01 0.067683 0.155845 Vib (V=0) 6 0.116700D+01 0.067073 0.154440 Vib (V=0) 7 0.113952D+01 0.056722 0.130607 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.145255D+06 5.162132 11.886249 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000287 0.000000166 -0.000000313 2 6 0.000001596 0.000000084 0.000000737 3 6 0.000000359 -0.000000098 -0.000000394 4 6 -0.000000288 -0.000000169 -0.000000316 5 6 -0.000001597 0.000000019 0.000000737 6 6 -0.000000358 0.000000095 -0.000000391 7 1 0.000000470 0.000000391 0.000000270 8 1 -0.000000030 0.000000007 0.000000023 9 1 0.000000030 -0.000000020 0.000000023 10 1 -0.000000228 -0.000000023 -0.000000299 11 1 -0.000000435 0.000000411 0.000000289 12 1 0.000000357 0.000000005 -0.000000304 13 1 0.000000444 -0.000000447 0.000000307 14 1 0.000000227 0.000000017 -0.000000326 15 1 -0.000000355 -0.000000011 -0.000000332 16 1 -0.000000480 -0.000000427 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001597 RMS 0.000000453 1|1|UNPC-CHWS-282|Freq|RB3LYP|6-31G(d,p)|C6H10|AM5310|30-Nov-2012|0||# opt=(calcall,ts) freq b3lyp/6-31g(d,p) geom=connectivity||Title Card Required||0,1|C,1.1109856862,1.2203016144,-0.1852326374|C,1.4306120888 ,0.0005490781,0.404416627|C,1.1119463848,-1.2194635781,-0.1852146488|C ,-1.1109857531,-1.2203354924,-0.1852166092|C,-1.4306103766,-0.00057685 69,0.4044209846|C,-1.1119464257,1.2194296745,-0.1852239252|H,1.3328033 495,2.1467797706,0.3361015271|H,1.6211374459,0.0006319928,1.4780385898 |H,-1.621132509,-0.0006486479,1.4780435181|H,-1.1138990861,1.297629788 9,-1.2682927722|H,-1.3344897803,2.1457300922,0.3361168185|H,1.11286795 76,1.2984968574,-1.2683019404|H,1.3344913596,-2.1457585508,0.336135080 4|H,1.1138958181,-1.2976750128,-1.2682826876|H,-1.1128713335,-1.298541 9676,-1.2682850965|H,-1.3328019063,-2.1468082423,0.3361278118||Version =EM64W-G09RevC.01|State=1-A|HF=-234.5586548|RMSD=4.769e-009|RMSF=4.525 e-007|ZeroPoint=0.1402902|Thermal=0.1466611|Dipole=0.,0.0000013,-0.025 678|DipoleDeriv=0.0782616,0.000182,0.0620245,-0.0282607,0.0627808,0.03 99353,-0.1278623,0.0296085,0.0847957,-0.4290601,-0.0001485,-0.0185941, -0.0001468,-0.0528514,-0.0000061,0.2142541,0.0000867,0.1296374,0.07823 97,-0.0001699,0.0620557,0.028272,0.0628008,-0.0398867,-0.1278392,-0.02 97102,0.0847963,0.0782614,0.0001812,-0.0620245,-0.02826,0.0627792,-0.0 39935,0.1278624,-0.0296084,0.0847957,-0.4290607,-0.0001482,0.0185958,- 0.0001485,-0.0528515,0.0000081,-0.2142524,-0.0000844,0.129638,0.078240 4,-0.0001706,-0.0620556,0.0282731,0.0628024,0.0398869,0.1278392,0.0297 104,0.0847959,0.0287111,-0.0905441,-0.020305,-0.0464353,-0.0653319,-0. 0384176,-0.0104782,-0.0505868,0.0153708,0.1186987,0.0000357,-0.0176799 ,0.0000349,0.0279667,-0.0000081,-0.0939738,-0.0000382,-0.1299732,0.118 6991,0.0000358,0.0176792,0.0000359,0.0279667,0.0000065,0.0939731,0.000 0366,-0.1299735,0.0482524,0.0359793,0.0122825,0.0159843,0.0149492,-0.0 189867,-0.0156056,0.0256217,-0.0999981,0.0286029,0.0906181,0.0203353,0 .0465087,-0.0652239,-0.0384024,0.0105181,-0.0505798,0.0153698,0.048293 4,-0.0359521,-0.0122689,-0.0159579,0.0149085,-0.018997,0.0155847,0.025 6336,-0.0999982,0.0286029,0.090618,-0.0203362,0.0465086,-0.0652228,0.0 384031,-0.0105185,0.0505802,0.0153691,0.0482525,0.035979,-0.0122834,0. 0159845,0.0149492,0.0189855,0.0156049,-0.025623,-0.0999977,0.0482934,- 0.035952,0.0122689,-0.015958,0.0149085,0.0189959,-0.0155849,-0.0256347 ,-0.0999979,0.0287112,-0.0905437,0.0203059,-0.046435,-0.0653307,0.0384 185,0.0104785,0.0505878,0.0153699|Polar=73.9683524,-0.0031775,81.90985 52,-0.0000279,-0.0001351,55.8176308|PG=C01 [X(C6H10)]|NImag=1||0.07462 860,0.02990080,0.69561659,0.06290850,-0.01698194,0.64032656,-0.0537371 7,0.05580071,-0.03819750,0.20196839,-0.00149431,-0.29633053,0.09519826 ,-0.00019039,0.68773656,-0.03775519,0.12088897,-0.16716481,0.12530020, 0.00004908,0.65003832,0.04325437,-0.02623831,0.01738633,-0.05369460,0. 00168491,-0.03765987,0.07467590,0.02631915,-0.05941460,-0.00056877,-0. 05561025,-0.29637652,-0.12091681,-0.03038805,0.69556965,0.01738568,0.0 0058343,0.01814934,-0.03812145,-0.09522607,-0.16716154,0.06289314,0.01 703068,0.64032624,-0.04106177,0.02862835,-0.01335802,-0.01913678,-0.06 915931,-0.00182177,0.07386431,0.03186463,0.01655879,0.07462835,0.02862 851,-0.01855611,0.00561245,0.00132251,0.02844132,0.00215760,-0.0317835 5,-0.02944270,-0.00626283,0.02990020,0.69561702,0.01335787,-0.00561230 ,0.00534168,-0.00028629,0.01368367,-0.00073008,-0.01655393,-0.00627581 ,-0.01797351,-0.06290704,0.01698134,0.64032654,-0.01913681,0.00132247, 0.00028634,-0.01909733,0.00001866,0.00569064,-0.01919012,-0.00136000,0 .00027557,-0.05373700,0.05580076,0.03819655,0.20196763,-0.06915937,0.0 2844118,-0.01368377,0.00001857,-0.06630335,0.00000279,0.06912188,0.028 49460,0.01368379,-0.00149415,-0.29633281,-0.09519696,-0.00019173,0.687 73655,0.00182255,-0.00215791,-0.00072992,-0.00569057,-0.00000203,0.006 40813,0.00182042,0.00215920,-0.00073001,0.03775485,-0.12088784,-0.1671 6278,-0.12529886,-0.00004938,0.65003907,0.07386445,-0.03178337,0.01655 399,-0.01919017,0.06912185,-0.00182108,-0.04101679,-0.02864615,-0.0133 5335,0.04325426,-0.02623849,-0.01738615,-0.05369432,0.00168565,0.03765 954,0.07467537,0.03186450,-0.02944261,0.00627583,-0.00135999,0.0284944 8,-0.00215951,-0.02864603,-0.01860109,-0.00562277,0.02631896,-0.059414 61,0.00056951,-0.05560946,-0.29637423,0.12091829,-0.03038876,0.6955692 2,-0.01655942,0.00626304,-0.01797366,-0.00027550,-0.01368431,-0.000729 84,0.01335379,0.00562310,0.00534169,-0.01738602,-0.00058254,0.01814944 ,0.03812172,0.09522737,-0.16716402,-0.06289116,-0.01703112,0.64032701, -0.03921093,-0.05927798,-0.03399190,0.00371387,0.01354302,0.00547087,0 .00214873,-0.00040004,-0.00325714,0.00233936,-0.00204096,-0.00016655,- 0.00001011,0.00283642,-0.00080340,-0.00637130,-0.00736778,-0.00274874, 0.04119196,-0.04759173,-0.26087795,-0.11736418,-0.00825919,-0.01801153 ,-0.01644247,0.00215441,-0.00326265,0.00408814,0.00019558,0.00031950,0 .00011881,-0.00014141,-0.00007983,0.00006711,0.00076784,0.00019405,0.0 0008679,0.05217140,0.27665169,-0.03333953,-0.11901650,-0.12560264,0.00 450972,0.01198617,0.00904449,-0.00060202,0.00286597,-0.00018274,-0.001 27765,0.00078796,0.00002404,0.00011134,-0.00133421,0.00038401,0.002107 03,0.00223085,-0.00043536,0.03418795,0.12683338,0.12449529,0.00185923, 0.00067958,-0.00823429,-0.04810675,0.00000335,-0.04307784,0.00186228,- 0.00067931,-0.00821049,0.00100170,-0.00043869,0.00064750,0.00121683,0. 00000060,0.00054939,0.00100118,0.00043921,0.00064765,-0.00418334,0.000 29143,0.00126391,0.03708868,0.00302339,0.00149630,0.03016054,0.0000033 8,-0.05772264,-0.00001886,-0.00302308,0.00149293,-0.03016719,-0.000349 38,0.00039653,0.00022458,0.00000064,-0.00040511,0.00000021,0.00034986, 0.00039716,-0.00022408,-0.00046545,0.00111282,-0.00027346,-0.00000890, 0.06075963,-0.00133879,-0.00140805,-0.01227678,-0.05177939,-0.00002226 ,-0.31607049,-0.00133987,0.00140677,-0.01227634,0.00011280,-0.00018297 ,-0.00008664,-0.00014971,-0.00000005,-0.00044573,0.00011263,0.00018304 ,-0.00008662,0.00109992,0.00008187,0.00097817,0.05724051,0.00002456,0. 33742845,0.00100170,-0.00043869,-0.00064750,0.00121683,0.00000059,-0.0 0054939,0.00100117,0.00043920,-0.00064766,0.00185925,0.00067966,0.0082 3422,-0.04810645,0.00000383,0.04307703,0.00186232,-0.00067923,0.008210 48,-0.00015117,0.00004070,0.00000709,-0.00096876,-0.00000042,0.0001267 5,0.03708831,-0.00034939,0.00039653,-0.00022458,0.00000064,-0.00040511 ,-0.00000021,0.00034986,0.00039716,0.00022407,0.00302332,0.00149600,-0 .03016067,0.00000392,-0.05772263,0.00001616,-0.00302297,0.00149323,0.0 3016708,0.00000160,-0.00004001,-0.00002224,-0.00000042,0.00011081,0.00 000005,-0.00000950,0.06075962,-0.00011280,0.00018297,-0.00008663,0.000 14970,0.00000005,-0.00044573,-0.00011264,-0.00018305,-0.00008662,0.001 33872,0.00140791,-0.01227650,0.05177859,0.00001959,-0.31607078,0.00133 986,-0.00140691,-0.01227667,0.00009985,0.00004833,-0.00001668,-0.00012 675,-0.00000004,0.00033083,-0.05723961,-0.00002171,0.33742879,-0.01578 289,0.00402060,-0.00949447,0.00082098,-0.00738870,0.00070474,0.0043172 7,0.00389897,0.00196688,-0.00857557,0.00414260,0.00100899,0.00036818,- 0.01152408,0.01111393,-0.01954302,0.00861867,-0.00618401,-0.00070653,- 0.00012282,0.00004451,0.00030343,-0.00024350,-0.00005977,0.00655551,-0 .00244999,0.00243188,0.03257288,0.00104957,-0.00041935,0.00063433,0.00 008417,0.00081955,0.00011233,-0.00051197,-0.00030225,-0.00008900,0.000 13470,0.00125298,0.00047717,0.00041428,0.00350061,0.02925155,0.0001450 7,-0.05910545,0.01544575,0.00002730,0.00008202,-0.00010727,-0.00002903 ,-0.00001724,-0.00003791,-0.00128636,-0.00432000,0.00221804,0.00130576 ,0.05358452,0.00037286,0.00003883,-0.00185863,0.00016483,-0.00014531,0 .00066261,0.00008929,0.00017265,-0.00017532,0.00008256,-0.00127764,0.0 0106474,0.00011833,-0.00121429,-0.01216317,0.00530146,0.01754543,-0.33 841967,-0.00000320,0.00013607,0.00022966,-0.00020874,-0.00015056,0.000 16644,0.00076482,0.00232152,0.00061370,-0.00664646,-0.02125099,0.35730 106,-0.00637635,0.00736256,0.00274878,-0.00000798,-0.00283630,0.000803 36,0.00233786,0.00204250,0.00016645,0.00215020,0.00040426,0.00325386,0 .00371800,-0.01352571,-0.00545797,-0.03929491,0.05945135,0.03408403,0. 00069618,-0.00019232,-0.00043375,-0.00015114,-0.00000169,-0.00009989,- 0.00418349,0.00046128,-0.00109997,0.00068720,-0.00073274,-0.00051305,0 .04127379,-0.00077300,0.00019922,0.00008898,0.00014148,-0.00008194,0.0 0006773,-0.00019400,0.00032094,0.00011895,-0.00215016,-0.00326407,0.00 409068,0.00827623,-0.01801566,-0.01644697,0.04776513,-0.26079236,-0.11 733843,0.00019239,0.00060649,0.00006102,-0.00004078,-0.00004004,0.0000 4825,-0.00029559,0.00111295,0.00008101,-0.00102227,0.00433576,0.003088 54,-0.05235560,0.27656801,-0.00210872,0.00222913,-0.00043537,-0.000110 28,-0.00133426,0.00038402,0.00127700,0.00078894,0.00002404,0.00059976, 0.00286641,-0.00018275,-0.00451905,0.01198261,0.00904451,0.03343283,-0 .11899138,-0.12560437,0.00043370,0.00006136,0.00042422,-0.00000708,-0. 00002224,-0.00001668,-0.00126368,-0.00027445,0.00097818,0.00647034,-0. 02535146,-0.01044341,-0.03428749,0.12680760,0.12449717,-0.01953627,-0. 00858732,0.00616920,0.00035940,0.01152140,-0.01113702,-0.00857215,-0.0 0415031,-0.00100933,0.00431987,-0.00389529,-0.00196683,0.00081524,0.00 738866,-0.00070478,-0.01577880,-0.00403257,0.00949405,0.00068577,0.001 01940,-0.00645046,0.00655259,0.00245853,-0.00243364,0.00030323,0.00024 375,0.00005980,-0.00080994,-0.00037464,0.00095528,-0.00070664,0.000122 19,-0.00004443,0.03257511,-0.00011383,-0.05911210,0.01544895,-0.000416 56,0.00350950,0.02924275,-0.00014245,0.00124960,0.00047636,0.00051560, -0.00030491,-0.00009055,-0.00008417,0.00082530,0.00011179,-0.00106163, -0.00042335,0.00064178,0.00072969,0.00433703,-0.02535662,0.00129493,-0 .00431704,0.00221615,0.00002929,-0.00001703,-0.00003786,0.00037338,0.0 0080247,-0.00001224,-0.00002792,0.00008210,-0.00010729,-0.00132246,0.0 5358217,-0.00531783,0.01753964,-0.33841991,-0.00011744,-0.00121455,-0. 01216325,-0.00008146,-0.00127766,0.00106475,-0.00008947,0.00017262,-0. 00017532,-0.00016471,-0.00014551,0.00066261,-0.00037279,0.00003861,-0. 00185871,0.00051053,0.00308886,-0.01044322,-0.00076671,0.00232093,0.00 061370,0.00020885,-0.00015040,0.00016644,-0.00095523,-0.00001300,0.002 04521,0.00000309,0.00013607,0.00022967,0.00666577,-0.02124399,0.357301 22,0.00215019,0.00040422,-0.00325388,0.00371802,-0.01352568,0.00545813 ,-0.03929512,0.05945138,-0.03408493,-0.00637633,0.00736250,-0.00274883 ,-0.00000798,-0.00283630,-0.00080333,0.00233785,0.00204249,-0.00016648 ,0.00052955,-0.00030927,-0.00026666,-0.00418348,0.00046129,0.00109998, -0.00015114,-0.00000169,0.00009989,-0.00028995,-0.00001437,-0.00004723 ,-0.00030565,-0.00002102,-0.00004806,-0.00007667,0.00029498,-0.0004705 8,0.04127400,-0.00215018,-0.00326414,-0.00409064,0.00827631,-0.0180156 1,0.01644721,0.04776516,-0.26078989,0.11733971,-0.00077298,0.00019920, -0.00008899,0.00014148,-0.00008193,-0.00006773,-0.00019401,0.00032093, -0.00011895,0.00031064,-0.00120775,0.00078003,-0.00029557,0.00111296,- 0.00008101,-0.00004078,-0.00004004,-0.00004825,-0.00001264,0.00000148, -0.00002142,-0.00002102,0.00000552,0.00000336,0.00005701,0.00016934,0. 00004149,-0.05235564,0.27656535,-0.00059974,-0.00286639,-0.00018266,0. 00451898,-0.01198227,0.00904443,-0.03343360,0.11899263,-0.12560661,0.0 0210874,-0.00222915,-0.00043534,0.00011028,0.00133427,0.00038401,-0.00 127701,-0.00078895,0.00002405,-0.00026605,-0.00078021,0.00060937,0.001 26369,0.00027444,0.00097817,0.00000708,0.00002224,-0.00001668,0.000251 42,-0.00007023,0.00006742,0.00004806,-0.00000336,0.00007364,-0.0001605 2,-0.00049121,0.00035034,0.03428830,-0.12680903,0.12449959,-0.00857557 ,0.00414259,-0.00100900,0.00036815,-0.01152418,-0.01111384,-0.01954304 ,0.00861871,0.00618298,-0.01578282,0.00402071,0.00949446,0.00082097,-0 .00738870,-0.00070466,0.00431726,0.00389895,-0.00196694,-0.00007638,-0 .00005721,-0.00016091,0.00655550,-0.00245002,-0.00243187,0.00030343,-0 .00024350,0.00005977,-0.00112927,0.00027175,-0.00004352,-0.00028995,-0 .00001265,-0.00025142,0.00128809,0.00018948,0.00085720,0.00068718,-0.0 0102235,-0.00647036,0.03257293,0.00013470,0.00125299,-0.00047719,0.000 41420,0.00350032,-0.02925169,0.00014501,-0.05910584,-0.01544867,0.0010 4956,-0.00041937,-0.00063435,0.00008416,0.00081956,-0.00011233,-0.0005 1198,-0.00030225,0.00008901,-0.00029518,0.00016907,0.00049109,-0.00128 637,-0.00432004,-0.00221798,-0.00002903,-0.00001724,0.00003791,0.00027 175,-0.00020628,0.00000826,-0.00001437,0.00000148,0.00007023,-0.000188 29,-0.00017787,0.00071998,-0.00073266,0.00433599,0.02535128,0.00130586 ,0.05358500,-0.00008253,0.00127763,0.00106473,-0.00011838,0.00121414,- 0.01216285,-0.00530239,-0.01754839,-0.33841934,-0.00037283,-0.00003886 ,-0.00185865,-0.00016483,0.00014532,0.00066261,-0.00008929,-0.00017266 ,-0.00017532,-0.00047054,-0.00004186,0.00035034,-0.00076483,-0.0023214 6,0.00061376,0.00020874,0.00015057,0.00016644,0.00004352,-0.00000826,0 .00012254,0.00004723,0.00002142,0.00006742,0.00085778,-0.00071927,0.00 043649,0.00051302,-0.00308869,-0.01044361,0.00664739,0.02125417,0.3573 0059,0.00431988,-0.00389526,0.00196686,0.00081524,0.00738866,0.0007047 0,-0.01577878,-0.00403269,-0.00949395,-0.01953628,-0.00858746,-0.00617 010,0.00035943,0.01152151,0.01113686,-0.00857214,-0.00415029,0.0010093 9,-0.00028996,0.00001242,0.00025137,0.00030323,0.00024375,-0.00005981, 0.00655259,0.00245855,0.00243360,0.00128808,-0.00018830,-0.00085778,-0 .00007667,0.00005701,0.00016052,-0.00112886,-0.00027247,0.00004352,-0. 00070664,0.00012219,0.00004443,-0.00080995,-0.00037464,-0.00095526,0.0 3257506,0.00051561,-0.00030491,0.00009056,-0.00008417,0.00082530,-0.00 011179,-0.00106162,-0.00042338,-0.00064179,-0.00011386,-0.05911249,-0. 01545186,-0.00041664,0.00350921,-0.02924288,-0.00014244,0.00124961,-0. 00047638,0.00001414,0.00000150,0.00007043,0.00002928,-0.00001703,0.000 03787,0.00129493,-0.00431708,-0.00221610,0.00018947,-0.00017787,0.0007 1929,0.00029498,0.00016934,0.00049121,-0.00027248,-0.00020670,0.000008 29,-0.00002792,0.00008210,0.00010730,0.00037339,0.00080248,0.00001226, -0.00132244,0.05358265,0.00008945,-0.00017261,-0.00017532,0.00016471,0 .00014548,0.00066261,0.00037283,-0.00003861,-0.00185867,0.00531684,-0. 01754254,-0.33841959,0.00011742,0.00121433,-0.01216300,0.00008149,0.00 127768,0.00106473,-0.00004725,0.00002139,0.00006743,-0.00020885,0.0001 5040,0.00016644,0.00076668,-0.00232088,0.00061374,-0.00085720,-0.00071 996,0.00043650,0.00047058,-0.00004149,0.00035034,-0.00004352,-0.000008 29,0.00012255,-0.00000309,-0.00013607,0.00022967,0.00095524,0.00001301 ,0.00204520,-0.00666475,0.02124716,0.35730084,0.00233936,-0.00204096,0 .00016656,-0.00001010,0.00283643,0.00080337,-0.00637128,-0.00736774,0. 00274883,-0.03921076,-0.05927729,0.03399226,0.00371384,0.01354292,-0.0 0547099,0.00214874,-0.00040001,0.00325713,-0.00030570,0.00002077,0.000 04806,-0.00015117,0.00000160,-0.00009985,-0.00418334,-0.00046546,-0.00 109990,-0.00007638,-0.00029518,0.00047055,0.00052956,0.00031064,0.0002 6605,-0.00028996,0.00001414,0.00004725,0.00069617,0.00019238,-0.000433 71,-0.00070653,0.00002730,0.00000320,0.00068578,0.00072976,-0.00051057 ,0.04119177,0.00019559,0.00031949,-0.00011882,-0.00014141,-0.00007981, -0.00006710,0.00076782,0.00019403,-0.00008680,-0.04759106,-0.26087549, 0.11736573,-0.00825918,-0.01801147,0.01644276,0.00215440,-0.00326272,- 0.00408811,0.00002077,0.00000555,0.00000340,0.00004069,-0.00004001,-0. 00004833,0.00029142,0.00111282,-0.00008188,-0.00005721,0.00016906,0.00 004186,-0.00030926,-0.00120775,0.00078023,0.00001241,0.00000150,-0.000 02139,-0.00019231,0.00060648,-0.00006137,-0.00012282,0.00008202,-0.000 13607,0.00101946,0.00433725,-0.00308901,0.05217069,0.27664905,0.001277 64,-0.00078796,0.00002404,-0.00011134,0.00133421,0.00038399,-0.0021070 2,-0.00223083,-0.00043534,0.03333977,0.11901808,-0.12560527,-0.0045096 2,-0.01198591,0.00904447,0.00060199,-0.00286594,-0.00018268,-0.0000480 6,-0.00000340,0.00007364,-0.00000709,0.00002224,-0.00001668,-0.0012639 0,0.00027346,0.00097818,0.00016091,-0.00049109,0.00035034,0.00026667,- 0.00078001,0.00060936,-0.00025136,-0.00007043,0.00006743,0.00043375,-0 .00006102,0.00042422,-0.00004451,0.00010727,0.00022966,0.00645041,0.02 535644,-0.01044346,-0.03418824,-0.12683511,0.12449810||-0.00000029,-0. 00000017,0.00000031,-0.00000160,-0.00000008,-0.00000074,-0.00000036,0. 00000010,0.00000039,0.00000029,0.00000017,0.00000032,0.00000160,-0.000 00002,-0.00000074,0.00000036,-0.00000009,0.00000039,-0.00000047,-0.000 00039,-0.00000027,0.00000003,0.,-0.00000002,-0.00000003,0.00000002,-0. 00000002,0.00000023,0.00000002,0.00000030,0.00000044,-0.00000041,-0.00 000029,-0.00000036,0.,0.00000030,-0.00000044,0.00000045,-0.00000031,-0 .00000023,-0.00000002,0.00000033,0.00000036,0.00000001,0.00000033,0.00 000048,0.00000043,-0.00000029|||@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 32 minutes 55.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 15:15:47 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: H:\3rd year labs\computational\module 3\week3\boat\TS_631G.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1109856862,1.2203016144,-0.1852326374 C,0,1.4306120888,0.0005490781,0.404416627 C,0,1.1119463848,-1.2194635781,-0.1852146488 C,0,-1.1109857531,-1.2203354924,-0.1852166092 C,0,-1.4306103766,-0.0005768569,0.4044209846 C,0,-1.1119464257,1.2194296745,-0.1852239252 H,0,1.3328033495,2.1467797706,0.3361015271 H,0,1.6211374459,0.0006319928,1.4780385898 H,0,-1.621132509,-0.0006486479,1.4780435181 H,0,-1.1138990861,1.2976297889,-1.2682927722 H,0,-1.3344897803,2.1457300922,0.3361168185 H,0,1.1128679576,1.2984968574,-1.2683019404 H,0,1.3344913596,-2.1457585508,0.3361350804 H,0,1.1138958181,-1.2976750128,-1.2682826876 H,0,-1.1128713335,-1.2985419676,-1.2682850965 H,0,-1.3328019063,-2.1468082423,0.3361278118 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2229 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4757 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6662 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0859 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.392 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.8612 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.2229 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.086 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0859 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4757 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.6662 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.392 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6662 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4757 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.086 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.392 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.6662 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0859 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.086 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4757 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.2542 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8221 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 114.774 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.5899 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 119.0257 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.5263 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 78.3085 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.6468 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 41.4452 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 64.0854 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 99.8825 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 122.412 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.7458 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.2026 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.7458 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.2026 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 100.0629 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.2542 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.8221 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 119.0257 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 114.7737 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.5901 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.6468 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.5267 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 78.3086 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 64.0855 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 99.8823 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 41.4453 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.2542 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.5899 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 114.774 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 119.0257 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.8221 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 41.4452 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 99.8825 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 78.3085 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 64.0854 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.5263 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.6468 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.7458 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.7458 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 100.0629 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 122.412 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.2026 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.2026 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.2542 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.5901 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 119.0257 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.8221 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 114.7737 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 99.8823 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 78.3086 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 41.4453 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.6468 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 64.0854 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.5267 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.6237 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0002 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -94.6324 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.7896 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 112.1661 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 17.5335 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.8736 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -24.75 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -119.3826 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 85.8993 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 21.2757 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -73.3569 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -33.0065 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -97.63 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 167.7374 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) -0.0003 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.6234 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.7895 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 33.0068 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.8731 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -85.8988 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -112.1659 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 97.6304 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 24.7504 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -21.2753 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 94.6328 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -17.5333 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -167.737 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 119.383 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 73.3573 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 128.4053 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -115.7975 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) -0.0003 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -128.4059 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 115.7969 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -115.7975 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 115.7969 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) -0.0003 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) -0.0003 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) 0.0002 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.6237 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -94.6324 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 21.2757 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 85.8993 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -73.3569 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -24.75 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.8736 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -119.3826 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -97.63 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -33.0065 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 167.7374 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 112.1661 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.7896 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 17.5335 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0002 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -21.2753 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 97.6304 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -112.1659 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 24.7504 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.6234 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -85.8988 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 33.0068 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.7895 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.8731 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 94.6328 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 73.3573 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -167.737 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -17.5333 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 119.3831 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 1.110986 1.220302 -0.185233 2 6 0 1.430612 0.000549 0.404417 3 6 0 1.111946 -1.219464 -0.185215 4 6 0 -1.110986 -1.220335 -0.185217 5 6 0 -1.430610 -0.000577 0.404421 6 6 0 -1.111946 1.219430 -0.185224 7 1 0 1.332803 2.146780 0.336102 8 1 0 1.621137 0.000632 1.478039 9 1 0 -1.621133 -0.000649 1.478044 10 1 0 -1.113899 1.297630 -1.268293 11 1 0 -1.334490 2.145730 0.336117 12 1 0 1.112868 1.298497 -1.268302 13 1 0 1.334491 -2.145759 0.336135 14 1 0 1.113896 -1.297675 -1.268283 15 1 0 -1.112871 -1.298542 -1.268285 16 1 0 -1.332802 -2.146808 0.336128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391993 0.000000 3 C 2.439765 1.391993 0.000000 4 C 3.300586 2.880616 2.222932 0.000000 5 C 2.880616 2.861223 2.880616 1.391993 0.000000 6 C 2.222932 2.880616 3.300591 2.439765 1.391993 7 H 1.085981 2.149544 3.413523 4.193011 3.500323 8 H 2.124693 1.090396 2.124693 3.423693 3.235092 9 H 3.423693 3.235092 3.423691 2.124693 1.090396 10 H 2.475704 3.309821 3.530327 2.741024 2.140939 11 H 2.666191 3.500322 4.193014 3.413523 2.149544 12 H 1.085890 2.140938 2.741022 3.530314 3.309815 13 H 3.413523 2.149544 1.085981 2.666191 3.500322 14 H 2.741024 2.140939 1.085890 2.475704 3.309821 15 H 3.530314 3.309815 2.475704 1.085890 2.140938 16 H 4.193011 3.500323 2.666188 1.085981 2.149544 6 7 8 9 10 6 C 0.000000 7 H 2.666188 0.000000 8 H 3.423691 2.448082 0.000000 9 H 2.124693 3.826384 3.242270 0.000000 10 H 1.085890 3.046554 4.087171 3.079801 0.000000 11 H 1.085981 2.667293 3.826377 2.448081 1.828131 12 H 2.475704 1.828132 3.079802 4.087169 2.226767 13 H 4.193014 4.292539 2.448081 3.826377 4.519483 14 H 3.530327 3.806079 3.079801 4.087171 3.420333 15 H 2.741022 4.519472 4.087169 3.079802 2.596172 16 H 3.413523 5.053746 3.826384 2.448082 3.806079 11 12 13 14 15 11 H 0.000000 12 H 3.046559 0.000000 13 H 5.053745 3.806078 0.000000 14 H 4.519483 2.596172 1.828131 0.000000 15 H 3.806078 3.420311 3.046559 2.226767 0.000000 16 H 4.292539 4.519472 2.667293 3.046554 1.828132 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 -1.111458 1.219888 0.177300 2 6 0 -1.430612 0.000012 -0.412349 3 6 0 -1.111474 -1.219878 0.177282 4 6 0 1.111458 -1.219889 0.177284 5 6 0 1.430611 -0.000007 -0.412354 6 6 0 1.111475 1.219876 0.177291 7 1 0 -1.333634 2.146280 -0.344034 8 1 0 -1.621137 0.000021 -1.485971 9 1 0 1.621133 -0.000005 -1.485976 10 1 0 1.113397 1.298077 1.260360 11 1 0 1.333660 2.146262 -0.344049 12 1 0 -1.113370 1.298082 1.260369 13 1 0 -1.333661 -2.146259 -0.344068 14 1 0 -1.113393 -1.298090 1.260350 15 1 0 1.113374 -1.298095 1.260352 16 1 0 1.333633 -2.146276 -0.344060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4445390 3.5391458 2.2695935 Standard basis: 6-31G(d,p) (6D, 7F) There are 140 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. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9062873218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 Initial guess read from the checkpoint file: H:\3rd year labs\computational\module 3\week3\boat\TS_631G.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) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -234.558654836 A.U. after 1 cycles Convg = 0.4917D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 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. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 1.14D+02 8.68D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 1.72D+01 9.09D-01. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 1.65D-01 9.51D-02. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 2.23D-04 2.81D-03. 48 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 1.79D-07 8.97D-05. 25 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 1.20D-10 2.58D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 6.57D-14 6.57D-08. 1 vectors produced by pass 7 Test12= 5.28D-15 1.96D-09 XBig12= 4.56D-17 2.20D-09. Inverted reduced A of dimension 269 with in-core refinement. Isotropic polarizability for W= 0.000000 70.57 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) (A) (A) (A) (A) (A) (A) (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 -- -10.18463 -10.18463 -10.18463 -10.18462 -10.17323 Alpha occ. eigenvalues -- -10.17321 -0.79554 -0.75858 -0.68379 -0.63944 Alpha occ. eigenvalues -- -0.56171 -0.52518 -0.47549 -0.44918 -0.43476 Alpha occ. eigenvalues -- -0.39914 -0.37863 -0.36643 -0.35439 -0.34025 Alpha occ. eigenvalues -- -0.33340 -0.22716 -0.21495 Alpha virt. eigenvalues -- 0.00235 0.00433 0.09657 0.11597 0.12940 Alpha virt. eigenvalues -- 0.13284 0.13987 0.17775 0.18774 0.19082 Alpha virt. eigenvalues -- 0.19577 0.23184 0.23473 0.26828 0.32888 Alpha virt. eigenvalues -- 0.36032 0.40704 0.47838 0.49746 0.54511 Alpha virt. eigenvalues -- 0.54653 0.54768 0.58114 0.60231 0.61816 Alpha virt. eigenvalues -- 0.64393 0.64694 0.66899 0.69893 0.72132 Alpha virt. eigenvalues -- 0.76255 0.78344 0.81563 0.85032 0.85097 Alpha virt. eigenvalues -- 0.85706 0.85710 0.88237 0.89239 0.91103 Alpha virt. eigenvalues -- 0.92684 0.93541 0.96043 0.99302 1.07462 Alpha virt. eigenvalues -- 1.12489 1.18280 1.18767 1.26132 1.36885 Alpha virt. eigenvalues -- 1.41082 1.43599 1.44652 1.48514 1.53717 Alpha virt. eigenvalues -- 1.55283 1.62297 1.66770 1.77249 1.77640 Alpha virt. eigenvalues -- 1.81484 1.90561 1.92228 1.94499 1.96167 Alpha virt. eigenvalues -- 2.00518 2.00616 2.03569 2.04457 2.07019 Alpha virt. eigenvalues -- 2.07496 2.13194 2.18643 2.20296 2.24386 Alpha virt. eigenvalues -- 2.29477 2.32571 2.33221 2.35478 2.36431 Alpha virt. eigenvalues -- 2.38642 2.40381 2.40384 2.50306 2.51592 Alpha virt. eigenvalues -- 2.51785 2.56371 2.56871 2.57897 2.58615 Alpha virt. eigenvalues -- 2.61022 2.62493 2.68011 2.81484 2.81967 Alpha virt. eigenvalues -- 2.82721 2.84297 2.88422 2.93063 3.01760 Alpha virt. eigenvalues -- 3.05181 3.22207 3.25823 3.31379 3.34103 Alpha virt. eigenvalues -- 3.38690 3.44813 3.50571 3.54128 3.66768 Alpha virt. eigenvalues -- 3.70289 4.16520 4.40279 4.42789 4.61451 Alpha virt. eigenvalues -- 4.61859 4.72049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984105 0.561248 -0.047173 -0.020677 -0.022437 0.108785 2 C 0.561248 4.697957 0.561248 -0.022437 -0.039806 -0.022437 3 C -0.047173 0.561248 4.984104 0.108785 -0.022437 -0.020677 4 C -0.020677 -0.022437 0.108785 4.984104 0.561248 -0.047173 5 C -0.022437 -0.039806 -0.022437 0.561248 4.697957 0.561247 6 C 0.108785 -0.022437 -0.020677 -0.047173 0.561247 4.984106 7 H 0.374458 -0.025383 0.005222 0.000208 0.000376 -0.007123 8 H -0.052669 0.387699 -0.052669 0.000325 -0.001067 0.000325 9 H 0.000325 -0.001067 0.000325 -0.052669 0.387699 -0.052669 10 H -0.012396 -0.001338 0.001204 -0.009630 -0.035559 0.382230 11 H -0.007123 0.000376 0.000208 0.005222 -0.025383 0.374458 12 H 0.382230 -0.035560 -0.009630 0.001204 -0.001339 -0.012396 13 H 0.005222 -0.025383 0.374458 -0.007123 0.000376 0.000208 14 H -0.009630 -0.035559 0.382230 -0.012396 -0.001338 0.001204 15 H 0.001204 -0.001339 -0.012396 0.382230 -0.035560 -0.009630 16 H 0.000208 0.000376 -0.007123 0.374458 -0.025383 0.005222 7 8 9 10 11 12 1 C 0.374458 -0.052669 0.000325 -0.012396 -0.007123 0.382230 2 C -0.025383 0.387699 -0.001067 -0.001338 0.000376 -0.035560 3 C 0.005222 -0.052669 0.000325 0.001204 0.000208 -0.009630 4 C 0.000208 0.000325 -0.052669 -0.009630 0.005222 0.001204 5 C 0.000376 -0.001067 0.387699 -0.035559 -0.025383 -0.001339 6 C -0.007123 0.000325 -0.052669 0.382230 0.374458 -0.012396 7 H 0.602111 -0.007831 0.000060 0.000922 -0.001880 -0.043174 8 H -0.007831 0.646510 -0.000329 -0.000055 0.000060 0.005899 9 H 0.000060 -0.000329 0.646510 0.005899 -0.007831 -0.000055 10 H 0.000922 -0.000055 0.005899 0.607446 -0.043174 -0.005145 11 H -0.001880 0.000060 -0.007831 -0.043174 0.602111 0.000922 12 H -0.043174 0.005899 -0.000055 -0.005145 0.000922 0.607447 13 H -0.000226 -0.007831 0.000060 -0.000008 -0.000001 -0.000040 14 H -0.000040 0.005899 -0.000055 -0.000158 -0.000008 0.004998 15 H -0.000008 -0.000055 0.005899 0.004998 -0.000040 -0.000158 16 H -0.000001 0.000060 -0.007831 -0.000040 -0.000226 -0.000008 13 14 15 16 1 C 0.005222 -0.009630 0.001204 0.000208 2 C -0.025383 -0.035559 -0.001339 0.000376 3 C 0.374458 0.382230 -0.012396 -0.007123 4 C -0.007123 -0.012396 0.382230 0.374458 5 C 0.000376 -0.001338 -0.035560 -0.025383 6 C 0.000208 0.001204 -0.009630 0.005222 7 H -0.000226 -0.000040 -0.000008 -0.000001 8 H -0.007831 0.005899 -0.000055 0.000060 9 H 0.000060 -0.000055 0.005899 -0.007831 10 H -0.000008 -0.000158 0.004998 -0.000040 11 H -0.000001 -0.000008 -0.000040 -0.000226 12 H -0.000040 0.004998 -0.000158 -0.000008 13 H 0.602111 -0.043174 0.000922 -0.001880 14 H -0.043174 0.607447 -0.005145 0.000922 15 H 0.000922 -0.005145 0.607447 -0.043174 16 H -0.001880 0.000922 -0.043174 0.602111 Mulliken atomic charges: 1 1 C -0.245679 2 C 0.001405 3 C -0.245678 4 C -0.245678 5 C 0.001405 6 C -0.245679 7 H 0.102309 8 H 0.075727 9 H 0.075727 10 H 0.104804 11 H 0.102309 12 H 0.104804 13 H 0.102308 14 H 0.104804 15 H 0.104803 16 H 0.102308 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038567 2 C 0.077133 3 C -0.038566 4 C -0.038566 5 C 0.077133 6 C -0.038567 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.075278 2 C -0.117425 3 C 0.075280 4 C 0.075280 5 C -0.117425 6 C 0.075279 7 H -0.007083 8 H 0.005564 9 H 0.005564 10 H -0.012265 11 H -0.007083 12 H -0.012265 13 H -0.007084 14 H -0.012266 15 H -0.012266 16 H -0.007083 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055930 2 C -0.111861 3 C 0.055931 4 C 0.055931 5 C -0.111861 6 C 0.055930 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 607.4589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0653 Tot= 0.0653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3545 YY= -35.5834 ZZ= -35.6538 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4906 YY= 2.2805 ZZ= 2.2101 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2296 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5584 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5072 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.2643 YYYY= -319.1855 ZZZZ= -95.2450 XXXY= 0.0003 XXXZ= 0.0003 YYYX= 0.0001 YYYZ= -0.0006 ZZZX= 0.0002 ZZZY= -0.0006 XXYY= -119.9734 XXZZ= -79.6939 YYZZ= -70.4427 XXYZ= -0.0002 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.249062873218D+02 E-N=-9.920102788753D+02 KE= 2.321962622592D+02 Exact polarizability: 73.968 0.000 81.910 0.000 0.000 55.818 Approx polarizability: 127.797 0.000 142.929 0.000 0.000 82.987 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 --- -520.0612 -11.0281 -0.0005 -0.0003 0.0010 14.5676 Low frequencies --- 19.2588 135.1626 259.4835 ****** 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 -- -520.0611 135.1074 259.4835 Red. masses -- 9.0795 2.2596 6.7690 Frc consts -- 1.4468 0.0243 0.2685 IR Inten -- 0.5379 0.0000 0.3065 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.15 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.15 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.01 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 1 0.00 -0.01 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 10 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.01 -0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.01 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.01 -0.01 15 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.01 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 335.5855 380.3520 401.1461 Red. masses -- 4.4587 2.0761 2.0848 Frc consts -- 0.2958 0.1770 0.1977 IR Inten -- 0.0000 5.6054 0.1976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.16 0.05 -0.07 0.00 0.09 -0.04 -0.04 0.05 2 6 0.00 0.13 0.00 0.15 0.00 0.00 0.16 0.00 -0.11 3 6 0.20 0.16 -0.05 -0.07 0.00 0.09 -0.04 0.04 0.05 4 6 0.20 -0.16 0.05 -0.07 0.00 -0.09 0.04 0.04 0.05 5 6 0.00 -0.13 0.00 0.15 0.00 0.00 -0.16 0.00 -0.11 6 6 -0.20 -0.16 -0.05 -0.07 0.00 -0.09 0.04 -0.04 0.05 7 1 -0.24 0.15 0.04 -0.02 0.00 0.06 0.08 0.02 0.10 8 1 0.00 0.16 0.00 0.53 0.00 -0.07 0.51 0.00 -0.17 9 1 0.00 -0.16 0.00 0.53 0.00 0.07 -0.51 0.00 -0.17 10 1 -0.21 -0.16 -0.05 -0.26 0.03 -0.09 0.19 -0.17 0.06 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.06 -0.08 0.02 0.10 12 1 -0.21 0.16 0.05 -0.26 -0.03 0.09 -0.19 -0.17 0.06 13 1 0.24 0.15 -0.04 -0.02 0.00 0.06 0.08 -0.02 0.10 14 1 0.21 0.16 -0.05 -0.26 0.03 0.09 -0.19 0.17 0.06 15 1 0.21 -0.16 0.05 -0.26 -0.03 -0.09 0.19 0.17 0.06 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.06 -0.08 -0.02 0.10 7 8 9 A A A Frequencies -- 402.8811 435.2042 742.5284 Red. masses -- 1.7294 1.8232 1.4069 Frc consts -- 0.1654 0.2035 0.4570 IR Inten -- 2.6560 0.0462 0.0218 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 -0.02 0.00 -0.12 0.10 0.00 0.09 0.13 0.00 0.00 3 6 0.01 0.09 0.03 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.01 -0.09 -0.03 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.02 0.00 0.12 -0.10 0.00 0.09 -0.13 0.00 0.00 6 6 0.01 0.09 -0.03 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 -0.02 0.04 0.28 0.01 -0.04 -0.26 -0.38 0.02 0.13 8 1 -0.08 0.00 -0.11 0.27 0.00 0.06 -0.22 0.00 0.06 9 1 -0.08 0.00 0.11 -0.27 0.00 0.06 0.22 0.00 0.06 10 1 0.07 0.37 -0.05 0.10 0.34 -0.04 -0.22 -0.07 -0.01 11 1 -0.02 -0.04 -0.28 -0.01 -0.04 -0.26 0.38 0.02 0.13 12 1 0.07 -0.37 0.05 -0.10 0.34 -0.04 0.22 -0.07 -0.01 13 1 -0.02 -0.04 0.28 0.01 0.04 -0.26 -0.38 -0.02 0.13 14 1 0.07 0.37 0.05 -0.10 -0.34 -0.04 0.22 0.07 -0.01 15 1 0.07 -0.37 -0.05 0.10 -0.34 -0.04 -0.22 0.07 -0.01 16 1 -0.02 0.04 -0.28 -0.01 0.04 -0.26 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 765.3010 776.3935 824.0271 Red. masses -- 1.4400 1.1053 1.0885 Frc consts -- 0.4969 0.3925 0.4355 IR Inten -- 34.3292 1.0131 22.6473 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 0.01 2 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.01 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.01 5 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.01 7 1 -0.40 -0.01 0.06 0.26 -0.07 -0.19 -0.39 -0.05 0.03 8 1 -0.33 0.00 0.07 0.00 0.05 0.00 0.00 -0.07 0.00 9 1 -0.33 0.00 -0.07 0.00 0.05 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.32 0.18 0.03 0.29 0.04 0.02 11 1 -0.40 0.01 -0.06 -0.26 -0.07 -0.19 0.39 -0.05 0.03 12 1 0.14 -0.03 -0.02 -0.32 0.18 0.03 -0.29 0.04 0.02 13 1 -0.40 0.01 0.06 -0.26 -0.07 0.19 0.39 -0.05 -0.03 14 1 0.14 0.03 -0.02 0.32 0.18 -0.03 0.29 0.04 -0.02 15 1 0.14 -0.03 0.02 -0.32 0.18 -0.03 -0.29 0.04 -0.02 16 1 -0.40 -0.01 -0.06 0.26 -0.07 0.19 -0.39 -0.05 -0.03 13 14 15 A A A Frequencies -- 856.1541 952.4170 973.1541 Red. masses -- 1.1733 1.0709 1.2126 Frc consts -- 0.5067 0.5723 0.6766 IR Inten -- 0.0000 0.0000 2.3243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 3 6 0.00 0.02 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 -0.01 6 6 0.00 -0.02 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.30 0.08 0.16 -0.18 -0.17 -0.17 0.35 0.03 -0.06 8 1 0.00 -0.10 0.00 0.00 0.22 0.00 -0.23 0.00 0.05 9 1 0.00 0.10 0.00 0.00 -0.22 0.00 0.23 0.00 0.05 10 1 0.31 0.15 0.05 0.22 -0.29 -0.01 -0.30 0.02 -0.01 11 1 -0.30 -0.08 -0.16 -0.18 0.17 0.17 -0.35 0.03 -0.06 12 1 0.31 -0.15 -0.05 0.22 0.29 0.01 0.30 0.02 -0.01 13 1 0.30 0.08 -0.16 0.18 -0.17 0.17 0.35 -0.03 -0.06 14 1 -0.31 -0.15 0.05 -0.22 0.29 -0.01 0.30 -0.02 -0.01 15 1 -0.31 0.15 -0.05 -0.22 -0.29 0.01 -0.30 -0.02 -0.01 16 1 0.30 -0.08 0.16 0.18 0.17 -0.17 -0.35 -0.03 -0.06 16 17 18 A A A Frequencies -- 979.8119 1005.3923 1008.5691 Red. masses -- 1.0869 1.3923 1.2454 Frc consts -- 0.6148 0.8292 0.7464 IR Inten -- 0.0641 0.0137 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.03 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.04 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.04 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.03 0.00 0.01 0.00 6 6 -0.01 -0.02 0.04 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.17 -0.36 -0.14 -0.02 0.34 0.07 -0.02 8 1 0.00 0.27 0.00 0.17 0.00 -0.01 0.00 -0.02 0.00 9 1 0.00 0.27 0.00 0.17 0.00 0.01 0.00 0.02 0.00 10 1 -0.23 0.27 0.01 -0.28 0.01 0.01 0.35 0.00 0.01 11 1 0.16 -0.17 -0.17 -0.36 0.14 0.02 0.34 -0.07 0.02 12 1 0.23 0.27 0.01 -0.28 -0.01 -0.01 0.35 0.00 -0.01 13 1 0.16 -0.17 0.17 -0.36 0.14 -0.02 -0.34 0.07 0.02 14 1 -0.23 0.27 -0.01 -0.28 0.01 -0.01 -0.35 0.00 0.01 15 1 0.23 0.27 -0.01 -0.28 -0.01 0.01 -0.35 0.00 -0.01 16 1 -0.16 -0.17 0.17 -0.36 -0.14 0.02 -0.34 -0.07 -0.02 19 20 21 A A A Frequencies -- 1033.2405 1038.0023 1072.7332 Red. masses -- 1.4448 1.3914 1.3483 Frc consts -- 0.9088 0.8833 0.9142 IR Inten -- 0.1894 43.5061 6.7336 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 0.03 0.08 0.00 2 6 -0.06 0.00 0.00 -0.06 0.00 0.01 0.00 0.00 -0.01 3 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 0.03 -0.08 0.00 4 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.03 0.08 0.00 5 6 0.06 0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 0.01 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.03 -0.08 0.00 7 1 0.08 0.24 0.21 -0.14 0.18 0.20 0.08 0.19 0.16 8 1 0.38 0.00 -0.08 0.46 0.00 -0.09 -0.29 0.00 0.04 9 1 -0.38 0.00 -0.08 0.46 0.00 0.09 -0.29 0.00 -0.04 10 1 -0.22 -0.08 0.00 0.20 0.07 0.02 -0.35 0.09 -0.02 11 1 -0.08 0.24 0.21 -0.14 -0.18 -0.20 0.08 -0.19 -0.16 12 1 0.22 -0.08 0.00 0.20 -0.07 -0.02 -0.35 -0.09 0.02 13 1 0.08 -0.24 0.21 -0.14 -0.18 0.20 0.08 -0.19 0.16 14 1 0.22 0.08 0.00 0.20 0.07 -0.02 -0.35 0.09 0.02 15 1 -0.22 0.08 0.00 0.20 -0.07 0.02 -0.35 -0.09 -0.02 16 1 -0.08 -0.24 0.21 -0.14 0.18 -0.20 0.08 0.19 -0.16 22 23 24 A A A Frequencies -- 1074.8903 1277.6714 1280.6717 Red. masses -- 1.3566 1.3690 2.1632 Frc consts -- 0.9235 1.3167 2.0903 IR Inten -- 0.0577 0.5822 0.2415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.01 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 -0.03 0.00 0.04 0.00 0.08 0.00 0.05 0.00 0.17 3 6 -0.01 0.08 -0.01 -0.01 -0.04 0.05 -0.03 0.04 -0.09 4 6 0.01 0.08 -0.01 0.01 -0.04 0.05 -0.03 -0.04 0.09 5 6 0.03 0.00 0.04 0.00 0.08 0.00 0.05 0.00 -0.17 6 6 0.01 -0.08 -0.01 -0.01 -0.04 -0.05 -0.03 0.04 0.09 7 1 -0.14 -0.17 -0.11 -0.06 -0.07 -0.06 0.12 0.02 -0.03 8 1 0.43 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 0.18 9 1 -0.43 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 10 1 -0.30 0.04 -0.03 0.17 -0.21 -0.04 -0.04 0.43 0.07 11 1 0.14 -0.17 -0.11 0.06 -0.07 -0.06 0.12 -0.02 0.03 12 1 0.30 0.04 -0.03 -0.17 -0.21 -0.04 -0.04 -0.43 -0.07 13 1 -0.14 0.17 -0.11 0.06 -0.07 0.06 0.12 -0.02 -0.03 14 1 0.30 -0.04 -0.03 0.17 -0.21 0.04 -0.04 0.43 -0.07 15 1 -0.30 -0.04 -0.03 -0.17 -0.21 0.04 -0.04 -0.43 0.07 16 1 0.14 0.17 -0.11 -0.06 -0.07 0.06 0.12 0.02 0.03 25 26 27 A A A Frequencies -- 1287.2018 1298.5799 1437.7081 Red. masses -- 2.0351 1.2488 1.3025 Frc consts -- 1.9867 1.2407 1.5862 IR Inten -- 0.6566 0.0000 4.1745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.09 -0.02 -0.03 -0.05 0.01 0.00 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.03 -0.09 0.02 -0.03 0.05 -0.01 0.00 -0.03 4 6 0.02 0.03 -0.09 0.02 0.03 -0.05 0.01 0.00 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.03 -0.09 -0.02 0.03 0.05 -0.01 0.00 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.28 8 1 0.04 0.00 0.18 0.00 0.64 0.00 0.00 -0.39 0.00 9 1 -0.04 0.00 0.18 0.00 -0.64 0.00 0.00 -0.39 0.00 10 1 0.15 -0.42 -0.06 -0.03 0.19 0.05 -0.02 -0.21 0.03 11 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.28 12 1 -0.15 -0.42 -0.06 -0.03 -0.19 -0.05 0.02 -0.21 0.03 13 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.28 14 1 -0.15 0.42 -0.06 0.03 -0.19 0.05 -0.02 -0.21 -0.03 15 1 0.15 0.42 -0.06 0.03 0.19 -0.05 0.02 -0.21 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.28 28 29 30 A A A Frequencies -- 1448.4529 1531.6645 1545.3341 Red. masses -- 1.1805 1.3559 1.3060 Frc consts -- 1.4592 1.8742 1.8376 IR Inten -- 0.0000 0.3420 5.5268 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.07 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 3 6 0.00 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.07 -0.04 4 6 0.00 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.07 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 0.00 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.07 -0.04 7 1 -0.03 -0.19 -0.31 0.03 0.16 0.34 0.02 0.15 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.05 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 10 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 11 1 -0.03 0.19 0.31 0.03 -0.16 -0.34 -0.02 0.15 0.33 12 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 13 1 0.03 -0.19 0.31 0.03 -0.16 0.34 0.02 -0.15 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 16 1 0.03 0.19 -0.31 0.03 0.16 -0.34 -0.02 -0.15 0.33 31 32 33 A A A Frequencies -- 1568.0629 1635.3514 3134.4173 Red. masses -- 1.9572 3.6136 1.0832 Frc consts -- 2.8354 5.6939 6.2703 IR Inten -- 0.1842 0.0000 7.1006 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.15 0.00 0.00 -0.27 0.00 0.01 0.00 0.06 3 6 -0.01 -0.10 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.10 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.15 0.00 0.00 0.27 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.10 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.25 0.01 0.02 -0.19 0.03 -0.11 0.07 8 1 0.00 -0.28 0.00 0.00 0.36 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.28 0.00 0.00 -0.36 0.00 -0.12 0.00 0.67 10 1 0.09 0.33 -0.06 0.02 0.28 -0.09 0.00 0.00 0.05 11 1 0.05 0.05 0.25 0.01 -0.02 0.19 0.03 0.11 -0.07 12 1 -0.09 0.33 -0.06 0.02 -0.28 0.09 0.00 0.00 -0.05 13 1 0.05 0.05 -0.25 -0.01 0.02 0.19 0.03 0.11 0.07 14 1 0.09 0.33 0.06 -0.02 -0.28 -0.09 0.00 0.00 -0.05 15 1 -0.09 0.33 0.06 -0.02 0.28 0.09 0.00 0.00 0.05 16 1 -0.05 0.05 -0.25 -0.01 -0.02 -0.19 0.03 -0.11 -0.07 34 35 36 A A A Frequencies -- 3137.6182 3144.6844 3148.7449 Red. masses -- 1.0851 1.0584 1.0629 Frc consts -- 6.2939 6.1665 6.2087 IR Inten -- 31.4937 0.0000 10.7007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.06 0.06 -0.27 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.67 0.00 0.00 0.00 -0.03 0.00 -0.16 9 1 -0.12 0.00 0.67 0.00 0.00 0.00 -0.03 0.00 0.16 10 1 0.00 0.00 0.02 -0.01 0.02 0.38 0.01 -0.02 -0.38 11 1 0.02 0.09 -0.06 0.06 0.27 -0.16 -0.06 -0.25 0.15 12 1 0.00 0.00 0.02 -0.01 -0.02 -0.38 0.01 0.02 0.38 13 1 -0.02 -0.09 -0.06 -0.06 -0.27 -0.16 -0.06 -0.25 -0.15 14 1 0.00 0.00 0.02 0.01 -0.02 0.38 0.01 -0.02 0.38 15 1 0.00 0.00 0.02 0.01 0.02 -0.38 0.01 0.02 -0.38 16 1 0.02 -0.09 -0.06 -0.06 0.27 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3153.3685 3159.0584 3228.2461 Red. masses -- 1.0553 1.0605 1.1168 Frc consts -- 6.1829 6.2353 6.8571 IR Inten -- 28.0768 4.3964 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.07 0.33 -0.18 8 1 0.00 0.00 0.00 0.02 0.00 0.12 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.12 0.00 0.00 0.00 10 1 -0.01 0.02 0.36 0.01 -0.02 -0.36 0.00 0.02 0.31 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.07 -0.33 0.18 12 1 0.01 0.02 0.36 -0.01 -0.02 -0.36 0.00 -0.02 -0.31 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.07 0.33 0.18 14 1 -0.01 0.02 -0.36 -0.01 0.02 -0.36 0.00 -0.03 0.31 15 1 0.01 0.02 -0.36 0.01 0.02 -0.36 0.00 0.02 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.07 -0.33 -0.18 40 41 42 A A A Frequencies -- 3229.3041 3239.0577 3242.7122 Red. masses -- 1.1159 1.1149 1.1145 Frc consts -- 6.8561 6.8917 6.9045 IR Inten -- 0.9479 12.7955 43.8510 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 -0.02 0.00 -0.10 0.00 0.00 0.00 -0.02 0.00 -0.09 9 1 -0.02 0.00 0.10 0.00 0.00 0.00 0.02 0.00 -0.09 10 1 0.00 0.03 0.31 0.00 0.03 0.34 0.01 -0.03 -0.34 11 1 -0.07 -0.33 0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 12 1 0.00 -0.03 -0.31 0.00 0.03 0.34 -0.01 -0.03 -0.34 13 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 14 1 0.00 0.03 -0.31 0.00 0.03 -0.34 -0.01 0.03 -0.34 15 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.01 0.03 -0.34 16 1 -0.07 0.33 0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.05813 509.93694 795.18257 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21330 0.16985 0.10892 Rotational constants (GHZ): 4.44454 3.53915 2.26959 1 imaginary frequencies ignored. Zero-point vibrational energy 368331.9 (Joules/Mol) 88.03344 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.39 373.34 482.83 547.24 577.16 (Kelvin) 579.66 626.16 1068.33 1101.10 1117.06 1185.59 1231.81 1370.31 1400.15 1409.73 1446.53 1451.10 1486.60 1493.45 1543.42 1546.53 1838.28 1842.60 1851.99 1868.36 2068.54 2084.00 2203.72 2223.39 2256.09 2352.90 4509.72 4514.33 4524.49 4530.34 4536.99 4545.17 4644.72 4646.24 4660.28 4665.53 Zero-point correction= 0.140290 (Hartree/Particle) Thermal correction to Energy= 0.146661 Thermal correction to Enthalpy= 0.147605 Thermal correction to Gibbs Free Energy= 0.110852 Sum of electronic and zero-point Energies= -234.418365 Sum of electronic and thermal Energies= -234.411994 Sum of electronic and thermal Enthalpies= -234.411050 Sum of electronic and thermal Free Energies= -234.447803 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.031 24.698 77.353 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.601 Vibrational 90.254 18.736 11.623 Vibration 1 0.613 1.918 2.872 Vibration 2 0.668 1.747 1.665 Vibration 3 0.717 1.604 1.233 Vibration 4 0.750 1.512 1.038 Vibration 5 0.767 1.468 0.958 Vibration 6 0.768 1.464 0.952 Vibration 7 0.796 1.393 0.842 Q Log10(Q) Ln(Q) Total Bot 0.102703D-50 -50.988417 -117.405170 Total V=0 0.347107D+14 13.540463 31.178068 Vib (Bot) 0.241910D-63 -63.616347 -146.482052 Vib (Bot) 1 0.150695D+01 0.178098 0.410085 Vib (Bot) 2 0.748722D+00 -0.125679 -0.289388 Vib (Bot) 3 0.554853D+00 -0.255822 -0.589052 Vib (Bot) 4 0.475247D+00 -0.323081 -0.743921 Vib (Bot) 5 0.443945D+00 -0.352671 -0.812055 Vib (Bot) 6 0.441470D+00 -0.355099 -0.817646 Vib (Bot) 7 0.398730D+00 -0.399321 -0.919470 Vib (V=0) 0.817586D+01 0.912533 2.101186 Vib (V=0) 1 0.208773D+01 0.319674 0.736077 Vib (V=0) 2 0.140032D+01 0.146229 0.336704 Vib (V=0) 3 0.124690D+01 0.095832 0.220662 Vib (V=0) 4 0.118983D+01 0.075483 0.173807 Vib (V=0) 5 0.116865D+01 0.067683 0.155845 Vib (V=0) 6 0.116700D+01 0.067073 0.154440 Vib (V=0) 7 0.113952D+01 0.056722 0.130607 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.145255D+06 5.162132 11.886249 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000285 0.000000165 -0.000000333 2 6 0.000001597 -0.000000071 0.000000729 3 6 0.000000351 -0.000000089 -0.000000406 4 6 -0.000000285 -0.000000158 -0.000000329 5 6 -0.000001597 -0.000000147 0.000000729 6 6 -0.000000352 0.000000095 -0.000000411 7 1 0.000000488 0.000000451 0.000000302 8 1 -0.000000028 0.000000026 0.000000031 9 1 0.000000028 0.000000001 0.000000031 10 1 -0.000000228 -0.000000014 -0.000000332 11 1 -0.000000453 0.000000473 0.000000321 12 1 0.000000357 0.000000013 -0.000000336 13 1 0.000000432 -0.000000396 0.000000285 14 1 0.000000226 0.000000027 -0.000000270 15 1 -0.000000354 -0.000000001 -0.000000274 16 1 -0.000000466 -0.000000373 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001597 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000815 RMS 0.000000175 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 --- -0.01435 0.00192 0.00351 0.00496 0.00596 Eigenvalues --- 0.01030 0.01101 0.01203 0.01306 0.01359 Eigenvalues --- 0.01388 0.01501 0.01516 0.01556 0.02052 Eigenvalues --- 0.02272 0.03103 0.04235 0.05483 0.05795 Eigenvalues --- 0.07475 0.07528 0.08105 0.08626 0.08720 Eigenvalues --- 0.09341 0.09431 0.09485 0.26645 0.27146 Eigenvalues --- 0.27291 0.27393 0.27899 0.28259 0.30341 Eigenvalues --- 0.31114 0.34431 0.34839 0.35541 0.36713 Eigenvalues --- 0.38150 0.50607 Eigenvectors required to have negative eigenvalues: R10 R2 R16 R5 R14 1 -0.33959 0.33959 -0.24074 0.24074 -0.24074 R22 R13 R25 R17 R4 1 0.24074 -0.13715 0.13715 -0.13715 0.13715 Angle between quadratic step and forces= 61.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63048 0.00000 0.00000 0.00000 0.00000 2.63049 R2 4.20073 0.00000 0.00000 0.00006 0.00006 4.20080 R3 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R4 4.67840 0.00000 0.00000 0.00005 0.00005 4.67845 R5 5.03837 0.00000 0.00000 0.00006 0.00006 5.03843 R6 2.05203 0.00000 0.00000 0.00000 0.00000 2.05204 R7 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R8 5.40693 0.00000 0.00000 0.00004 0.00004 5.40697 R9 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R10 4.20073 0.00000 0.00000 0.00006 0.00006 4.20080 R11 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R12 2.05203 0.00000 0.00000 0.00000 0.00000 2.05204 R13 4.67840 0.00000 0.00000 0.00005 0.00005 4.67845 R14 5.03837 0.00000 0.00000 0.00006 0.00006 5.03843 R15 2.63048 0.00000 0.00000 0.00000 0.00000 2.63049 R16 5.03837 0.00000 0.00000 0.00006 0.00006 5.03843 R17 4.67840 0.00000 0.00000 0.00005 0.00005 4.67845 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05204 R19 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R20 2.63049 0.00000 0.00000 0.00000 0.00000 2.63049 R21 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R22 5.03837 0.00000 0.00000 0.00006 0.00006 5.03843 R23 2.05203 0.00000 0.00000 0.00000 0.00000 2.05204 R24 2.05221 0.00000 0.00000 0.00000 0.00000 2.05221 R25 4.67840 0.00000 0.00000 0.00005 0.00005 4.67845 A1 1.80213 0.00000 0.00000 -0.00001 -0.00001 1.80212 A2 2.09129 0.00000 0.00000 0.00000 0.00000 2.09129 A3 2.00318 0.00000 0.00000 -0.00001 -0.00001 2.00317 A4 2.01742 0.00000 0.00000 -0.00001 -0.00001 2.01742 A5 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A6 1.94650 0.00000 0.00000 0.00000 0.00000 1.94651 A7 1.36674 0.00000 0.00000 0.00001 0.00001 1.36675 A8 2.00096 0.00000 0.00000 0.00000 0.00000 2.00097 A9 0.72336 0.00000 0.00000 -0.00001 -0.00001 0.72335 A10 1.11850 0.00000 0.00000 0.00000 0.00000 1.11850 A11 1.74328 0.00000 0.00000 -0.00001 -0.00001 1.74327 A12 2.13649 0.00000 0.00000 0.00000 0.00000 2.13649 A13 1.33947 0.00000 0.00000 0.00001 0.00001 1.33947 A14 2.04557 0.00000 0.00000 0.00000 0.00000 2.04557 A15 1.33947 0.00000 0.00000 0.00000 0.00000 1.33947 A16 2.04557 0.00000 0.00000 0.00000 0.00000 2.04557 A17 1.74643 0.00000 0.00000 0.00000 0.00000 1.74643 A18 1.80213 0.00000 0.00000 0.00000 0.00000 1.80212 A19 2.09129 0.00000 0.00000 0.00000 0.00000 2.09129 A20 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A21 2.00318 0.00000 0.00000 0.00000 0.00000 2.00317 A22 2.01743 0.00000 0.00000 -0.00001 -0.00001 2.01742 A23 2.00096 0.00000 0.00000 0.00000 0.00000 2.00097 A24 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A25 1.36674 0.00000 0.00000 0.00001 0.00001 1.36675 A26 1.11850 0.00000 0.00000 0.00000 0.00000 1.11850 A27 1.74328 0.00000 0.00000 -0.00001 -0.00001 1.74327 A28 0.72336 0.00000 0.00000 -0.00001 -0.00001 0.72335 A29 1.80213 0.00000 0.00000 -0.00001 -0.00001 1.80212 A30 2.01742 0.00000 0.00000 -0.00001 -0.00001 2.01742 A31 2.00318 0.00000 0.00000 -0.00001 -0.00001 2.00318 A32 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A33 2.09129 0.00000 0.00000 0.00000 0.00000 2.09129 A34 0.72336 0.00000 0.00000 -0.00001 -0.00001 0.72335 A35 1.74328 0.00000 0.00000 -0.00001 -0.00001 1.74327 A36 1.36674 0.00000 0.00000 0.00001 0.00001 1.36675 A37 1.11850 0.00000 0.00000 0.00000 0.00000 1.11850 A38 1.94650 0.00000 0.00000 0.00000 0.00000 1.94651 A39 2.00096 0.00000 0.00000 0.00000 0.00000 2.00097 A40 1.33947 0.00000 0.00000 0.00001 0.00001 1.33947 A41 1.33947 0.00000 0.00000 0.00000 0.00000 1.33947 A42 1.74643 0.00000 0.00000 0.00000 0.00000 1.74643 A43 2.13649 0.00000 0.00000 0.00000 0.00000 2.13649 A44 2.04557 0.00000 0.00000 0.00000 0.00000 2.04557 A45 2.04557 0.00000 0.00000 0.00000 0.00000 2.04557 A46 1.80213 0.00000 0.00000 0.00000 0.00000 1.80212 A47 2.01743 0.00000 0.00000 -0.00001 -0.00001 2.01742 A48 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 A49 2.09129 0.00000 0.00000 0.00000 0.00000 2.09129 A50 2.00318 0.00000 0.00000 0.00000 0.00000 2.00317 A51 1.74328 0.00000 0.00000 -0.00001 -0.00001 1.74327 A52 1.36674 0.00000 0.00000 0.00001 0.00001 1.36675 A53 0.72336 0.00000 0.00000 -0.00001 -0.00001 0.72335 A54 2.00096 0.00000 0.00000 0.00000 0.00000 2.00097 A55 1.11850 0.00000 0.00000 0.00000 0.00000 1.11850 A56 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 D1 1.12790 0.00000 0.00000 0.00001 0.00001 1.12790 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.65165 0.00000 0.00000 -0.00001 -0.00001 -1.65166 D4 3.08556 0.00000 0.00000 0.00001 0.00001 3.08557 D5 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 D6 0.30602 0.00000 0.00000 -0.00001 -0.00001 0.30601 D7 0.69592 0.00000 0.00000 0.00001 0.00001 0.69594 D8 -0.43197 0.00000 0.00000 0.00000 0.00000 -0.43197 D9 -2.08362 0.00000 0.00000 0.00000 0.00000 -2.08362 D10 1.49923 0.00000 0.00000 0.00000 0.00000 1.49922 D11 0.37133 0.00000 0.00000 -0.00001 -0.00001 0.37132 D12 -1.28032 0.00000 0.00000 -0.00001 -0.00001 -1.28033 D13 -0.57607 0.00000 0.00000 0.00002 0.00002 -0.57606 D14 -1.70397 0.00000 0.00000 0.00001 0.00001 -1.70396 D15 2.92757 0.00000 0.00000 0.00000 0.00000 2.92757 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 -1.12789 0.00000 0.00000 -0.00001 -0.00001 -1.12790 D18 -3.08556 0.00000 0.00000 -0.00001 -0.00001 -3.08557 D19 0.57608 0.00000 0.00000 -0.00002 -0.00002 0.57606 D20 -0.69592 0.00000 0.00000 -0.00002 -0.00002 -0.69594 D21 -1.49922 0.00000 0.00000 -0.00001 -0.00001 -1.49922 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.95766 0.00000 0.00000 0.00000 0.00000 -1.95766 D24 1.70397 0.00000 0.00000 -0.00001 -0.00001 1.70396 D25 0.43198 0.00000 0.00000 -0.00001 -0.00001 0.43197 D26 -0.37132 0.00000 0.00000 0.00000 0.00000 -0.37132 D27 1.65165 0.00000 0.00000 0.00000 0.00000 1.65166 D28 -0.30601 0.00000 0.00000 0.00000 0.00000 -0.30601 D29 -2.92756 0.00000 0.00000 -0.00001 -0.00001 -2.92757 D30 2.08363 0.00000 0.00000 0.00000 0.00000 2.08362 D31 1.28033 0.00000 0.00000 0.00001 0.00001 1.28033 D32 2.24110 0.00000 0.00000 0.00000 0.00000 2.24110 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02105 0.00000 0.00000 0.00000 0.00000 -2.02104 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24110 0.00000 0.00000 0.00001 0.00001 -2.24110 D37 2.02104 0.00000 0.00000 0.00001 0.00001 2.02104 D38 -2.02105 0.00000 0.00000 0.00000 0.00000 -2.02104 D39 2.02104 0.00000 0.00000 0.00000 0.00000 2.02104 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.12790 0.00000 0.00000 0.00001 0.00001 1.12790 D44 -1.65165 0.00000 0.00000 -0.00001 -0.00001 -1.65166 D45 0.37133 0.00000 0.00000 -0.00001 -0.00001 0.37132 D46 1.49923 0.00000 0.00000 0.00000 0.00000 1.49922 D47 -1.28032 0.00000 0.00000 -0.00001 -0.00001 -1.28033 D48 -0.43197 0.00000 0.00000 0.00000 0.00000 -0.43197 D49 0.69592 0.00000 0.00000 0.00001 0.00001 0.69594 D50 -2.08362 0.00000 0.00000 0.00000 0.00000 -2.08362 D51 -1.70397 0.00000 0.00000 0.00001 0.00001 -1.70396 D52 -0.57607 0.00000 0.00000 0.00002 0.00002 -0.57606 D53 2.92757 0.00000 0.00000 0.00000 0.00000 2.92757 D54 1.95767 0.00000 0.00000 0.00000 0.00000 1.95767 D55 3.08556 0.00000 0.00000 0.00001 0.00001 3.08557 D56 0.30602 0.00000 0.00000 -0.00001 -0.00001 0.30601 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37132 0.00000 0.00000 0.00000 0.00000 -0.37132 D59 1.70397 0.00000 0.00000 -0.00001 -0.00001 1.70396 D60 -1.95766 0.00000 0.00000 0.00000 0.00000 -1.95766 D61 0.43198 0.00000 0.00000 -0.00001 -0.00001 0.43197 D62 -1.12789 0.00000 0.00000 -0.00001 -0.00001 -1.12790 D63 -1.49922 0.00000 0.00000 -0.00001 -0.00001 -1.49922 D64 0.57608 0.00000 0.00000 -0.00002 -0.00002 0.57606 D65 -3.08556 0.00000 0.00000 -0.00001 -0.00001 -3.08557 D66 -0.69592 0.00000 0.00000 -0.00002 -0.00002 -0.69594 D67 1.65165 0.00000 0.00000 0.00000 0.00000 1.65166 D68 1.28033 0.00000 0.00000 0.00001 0.00001 1.28033 D69 -2.92756 0.00000 0.00000 -0.00001 -0.00001 -2.92757 D70 -0.30601 0.00000 0.00000 0.00000 0.00000 -0.30601 D71 2.08363 0.00000 0.00000 0.00000 0.00000 2.08362 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.008935D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2229 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4757 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6662 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0859 -DE/DX = 0.0 ! ! R7 R(2,3) 1.392 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8612 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2229 -DE/DX = 0.0 ! ! R11 R(3,13) 1.086 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0859 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4757 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6662 -DE/DX = 0.0 ! ! R15 R(4,5) 1.392 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6662 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4757 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0859 -DE/DX = 0.0 ! ! R19 R(4,16) 1.086 -DE/DX = 0.0 ! ! R20 R(5,6) 1.392 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6662 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0859 -DE/DX = 0.0 ! ! R24 R(6,11) 1.086 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.2542 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8221 -DE/DX = 0.0 ! ! A3 A(2,1,10) 114.774 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.5899 -DE/DX = 0.0 ! ! A5 A(2,1,12) 119.0257 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.5263 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3085 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.6468 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.4452 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.0854 -DE/DX = 0.0 ! ! A11 A(11,1,12) 99.8825 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.412 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.7458 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.2026 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.7458 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.2026 -DE/DX = 0.0 ! ! A17 A(5,2,8) 100.0629 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.2542 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.8221 -DE/DX = 0.0 ! ! A20 A(2,3,14) 119.0257 -DE/DX = 0.0 ! ! A21 A(2,3,15) 114.7737 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.5901 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.6468 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.5267 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3086 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.0855 -DE/DX = 0.0 ! ! A27 A(14,3,16) 99.8823 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.4453 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.2542 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.5899 -DE/DX = 0.0 ! ! A31 A(5,4,14) 114.774 -DE/DX = 0.0 ! ! A32 A(5,4,15) 119.0257 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.8221 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.4452 -DE/DX = 0.0 ! ! A35 A(13,4,15) 99.8825 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3085 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.0854 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.5263 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.6468 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.7458 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.7458 -DE/DX = 0.0 ! ! A42 A(2,5,9) 100.0629 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.412 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.2026 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.2026 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.2542 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.5901 -DE/DX = 0.0 ! ! A48 A(5,6,10) 119.0257 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.8221 -DE/DX = 0.0 ! ! A50 A(5,6,12) 114.7737 -DE/DX = 0.0 ! ! A51 A(7,6,10) 99.8823 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3086 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.4453 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.6468 -DE/DX = 0.0 ! ! A55 A(10,6,12) 64.0854 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.5267 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.6237 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0002 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.6324 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.7896 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.1661 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 17.5335 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.8736 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.75 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.3826 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.8993 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.2757 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -73.3569 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -33.0065 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -97.63 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.7374 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) -0.0003 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.6234 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.7895 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 33.0068 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.8731 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.8988 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.1659 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 97.6304 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.7504 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.2753 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.6328 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -17.5333 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.737 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.383 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 73.3573 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4053 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) -0.0003 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7975 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) -0.0003 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.4059 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.7969 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7975 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7969 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) -0.0003 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) -0.0003 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0002 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.6237 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.6324 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.2757 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.8993 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -73.3569 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.75 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.8736 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.3826 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -97.63 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -33.0065 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.7374 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.1661 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.7896 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 17.5335 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0002 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.2753 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 97.6304 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.1659 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.7504 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.6234 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.8988 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 33.0068 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.7895 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.8731 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.6328 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 73.3573 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.737 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -17.5333 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.3831 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-282|Freq|RB3LYP|6-31G(d,p)|C6H10|AM5310|30-Nov-2012|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq| |Title Card Required||0,1|C,1.1109856862,1.2203016144,-0.1852326374|C, 1.4306120888,0.0005490781,0.404416627|C,1.1119463848,-1.2194635781,-0. 1852146488|C,-1.1109857531,-1.2203354924,-0.1852166092|C,-1.4306103766 ,-0.0005768569,0.4044209846|C,-1.1119464257,1.2194296745,-0.1852239252 |H,1.3328033495,2.1467797706,0.3361015271|H,1.6211374459,0.0006319928, 1.4780385898|H,-1.621132509,-0.0006486479,1.4780435181|H,-1.1138990861 ,1.2976297889,-1.2682927722|H,-1.3344897803,2.1457300922,0.3361168185| H,1.1128679576,1.2984968574,-1.2683019404|H,1.3344913596,-2.1457585508 ,0.3361350804|H,1.1138958181,-1.2976750128,-1.2682826876|H,-1.11287133 35,-1.2985419676,-1.2682850965|H,-1.3328019063,-2.1468082423,0.3361278 118||Version=EM64W-G09RevC.01|State=1-A|HF=-234.5586548|RMSD=4.917e-00 9|RMSF=4.534e-007|ZeroPoint=0.1402902|Thermal=0.1466611|Dipole=0.,-0.0 000032,-0.0256784|DipoleDeriv=0.0782608,0.0001818,0.0620246,-0.0282614 ,0.0627796,0.0399353,-0.1278619,0.0296087,0.0847948,-0.4290601,-0.0001 483,-0.0185941,-0.0001461,-0.0528515,-0.0000063,0.214254,0.0000861,0.1 296374,0.0782405,-0.0001701,0.0620556,0.0282714,0.0628022,-0.0398867,- 0.1278395,-0.02971,0.0847972,0.0782621,0.0001814,-0.0620244,-0.0282592 ,0.0627807,-0.039935,0.1278627,-0.0296082,0.0847967,-0.4290607,-0.0001 484,0.0185958,-0.0001494,-0.0528516,0.0000078,-0.2142524,-0.0000851,0. 129638,0.0782397,-0.0001703,-0.0620557,0.0282738,0.0628011,0.039887,0. 1278388,0.0297106,0.0847949,0.0287112,-0.090544,-0.0203049,-0.0464352, -0.0653315,-0.0384175,-0.0104781,-0.0505866,0.015371,0.1186987,0.00003 56,-0.01768,0.0000349,0.0279668,-0.0000081,-0.0939738,-0.0000382,-0.12 99732,0.1186991,0.0000359,0.0176792,0.0000359,0.0279668,0.0000065,0.09 39731,0.0000365,-0.1299735,0.0482526,0.0359792,0.0122826,0.0159842,0.0 149494,-0.0189868,-0.0156055,0.0256216,-0.0999976,0.0286031,0.090618,0 .0203352,0.0465086,-0.0652236,-0.0384024,0.0105179,-0.0505796,0.01537, 0.0482935,-0.0359521,-0.012269,-0.0159578,0.0149087,-0.0189971,0.01558 46,0.0256335,-0.0999978,0.0286028,0.0906181,-0.0203363,0.0465088,-0.06 52232,0.0384032,-0.0105186,0.0505805,0.0153689,0.0482524,0.0359791,-0. 0122833,0.0159845,0.0149491,0.0189855,0.015605,-0.0256231,-0.0999982,0 .0482933,-0.0359521,0.0122688,-0.015958,0.0149084,0.0189959,-0.015585, -0.0256348,-0.0999983,0.0287111,-0.0905438,0.0203059,-0.0464352,-0.065 3312,0.0384186,0.0104787,0.0505881,0.0153697|Polar=73.9683525,-0.00317 74,81.9098554,-0.0000279,-0.0001353,55.8176306|PG=C01 [X(C6H10)]|NImag =1||0.07462866,0.02990076,0.69561656,0.06290851,-0.01698193,0.64032648 ,-0.05373721,0.05580073,-0.03819750,0.20196839,-0.00149422,-0.29633055 ,0.09519829,-0.00019045,0.68773655,-0.03775520,0.12088900,-0.16716478, 0.12530020,0.00004900,0.65003832,0.04325437,-0.02623833,0.01738634,-0. 05369456,0.00168502,-0.03765986,0.07467583,0.02631913,-0.05941461,-0.0 0056877,-0.05561023,-0.29637650,-0.12091679,-0.03038809,0.69556969,0.0 1738567,0.00058343,0.01814934,-0.03812146,-0.09522604,-0.16716157,0.06 289313,0.01703068,0.64032633,-0.04106178,0.02862836,-0.01335803,-0.019 13680,-0.06915937,-0.00182178,0.07386444,0.03186470,0.01655881,0.07462 828,0.02862850,-0.01855611,0.00561246,0.00132250,0.02844136,0.00215760 ,-0.03178362,-0.02944274,-0.00626284,0.02990025,0.69561706,0.01335786, -0.00561230,0.00534168,-0.00028629,0.01368368,-0.00073009,-0.01655396, -0.00627582,-0.01797352,-0.06290704,0.01698135,0.64032662,-0.01913679, 0.00132248,0.00028633,-0.01909733,0.00001865,0.00569064,-0.01919014,-0 .00135999,0.00027557,-0.05373696,0.05580074,0.03819655,0.20196763,-0.0 6915931,0.02844114,-0.01368376,0.00001858,-0.06630335,0.00000278,0.069 12195,0.02849464,0.01368380,-0.00149426,-0.29633279,-0.09519693,-0.000 19167,0.68773655,0.00182254,-0.00215790,-0.00072992,-0.00569057,-0.000 00205,0.00640813,0.00182043,0.00215921,-0.00073002,0.03775483,-0.12088 781,-0.16716281,-0.12529886,-0.00004947,0.65003908,0.07386434,-0.03178 330,0.01655397,-0.01919015,0.06912180,-0.00182107,-0.04101680,-0.02864 615,-0.01335335,0.04325427,-0.02623847,-0.01738614,-0.05369436,0.00168 555,0.03765955,0.07467543,0.03186443,-0.02944257,0.00627582,-0.0013600 0,0.02849444,-0.00215950,-0.02864604,-0.01860108,-0.00562276,0.0263189 9,-0.05941461,0.00056951,-0.05560948,-0.29637425,0.12091832,-0.0303887 3,0.69556919,-0.01655939,0.00626303,-0.01797366,-0.00027550,-0.0136843 0,-0.00072983,0.01335380,0.00562310,0.00534169,-0.01738603,-0.00058254 ,0.01814944,0.03812172,0.09522740,-0.16716399,-0.06289116,-0.01703111, 0.64032692,-0.03921092,-0.05927799,-0.03399190,0.00371387,0.01354301,0 .00547087,0.00214873,-0.00040003,-0.00325714,0.00233936,-0.00204095,-0 .00016655,-0.00001011,0.00283641,-0.00080339,-0.00637128,-0.00736776,- 0.00274873,0.04119193,-0.04759175,-0.26087794,-0.11736421,-0.00825918, -0.01801151,-0.01644245,0.00215441,-0.00326264,0.00408814,0.00019558,0 .00031950,0.00011881,-0.00014141,-0.00007982,0.00006711,0.00076784,0.0 0019405,0.00008679,0.05217141,0.27665167,-0.03333954,-0.11901653,-0.12 560260,0.00450972,0.01198614,0.00904448,-0.00060202,0.00286597,-0.0001 8274,-0.00127765,0.00078796,0.00002404,0.00011134,-0.00133421,0.000384 01,0.00210703,0.00223085,-0.00043536,0.03418795,0.12683340,0.12449524, 0.00185922,0.00067958,-0.00823428,-0.04810675,0.00000335,-0.04307784,0 .00186229,-0.00067930,-0.00821049,0.00100170,-0.00043868,0.00064751,0. 00121683,0.00000059,0.00054939,0.00100118,0.00043921,0.00064765,-0.004 18334,0.00029143,0.00126391,0.03708867,0.00302339,0.00149630,0.0301605 2,0.00000338,-0.05772264,-0.00001882,-0.00302308,0.00149294,-0.0301672 1,-0.00034939,0.00039653,0.00022457,0.00000064,-0.00040511,0.00000021, 0.00034986,0.00039716,-0.00022408,-0.00046545,0.00111282,-0.00027346,- 0.00000890,0.06075963,-0.00133879,-0.00140806,-0.01227677,-0.05177940, -0.00002225,-0.31607050,-0.00133987,0.00140677,-0.01227635,0.00011280, -0.00018297,-0.00008664,-0.00014971,-0.00000005,-0.00044573,0.00011263 ,0.00018304,-0.00008662,0.00109992,0.00008187,0.00097817,0.05724051,0. 00002457,0.33742845,0.00100170,-0.00043869,-0.00064750,0.00121683,0.00 000060,-0.00054939,0.00100117,0.00043920,-0.00064766,0.00185926,0.0006 7966,0.00823423,-0.04810645,0.00000383,0.04307703,0.00186232,-0.000679 23,0.00821047,-0.00015117,0.00004070,0.00000709,-0.00096876,-0.0000004 2,0.00012675,0.03708830,-0.00034939,0.00039653,-0.00022458,0.00000064, -0.00040511,-0.00000021,0.00034986,0.00039716,0.00022407,0.00302332,0. 00149601,-0.03016069,0.00000391,-0.05772263,0.00001619,-0.00302297,0.0 0149323,0.03016706,0.00000160,-0.00004001,-0.00002224,-0.00000042,0.00 011081,0.00000005,-0.00000951,0.06075962,-0.00011280,0.00018297,-0.000 08663,0.00014970,0.00000004,-0.00044573,-0.00011264,-0.00018305,-0.000 08662,0.00133872,0.00140791,-0.01227652,0.05177859,0.00001959,-0.31607 078,0.00133986,-0.00140692,-0.01227665,0.00009985,0.00004833,-0.000016 68,-0.00012675,-0.00000004,0.00033083,-0.05723961,-0.00002170,0.337428 79,-0.01578286,0.00402059,-0.00949445,0.00082098,-0.00738869,0.0007047 4,0.00431727,0.00389897,0.00196688,-0.00857556,0.00414260,0.00100899,0 .00036818,-0.01152407,0.01111392,-0.01954302,0.00861866,-0.00618401,-0 .00070653,-0.00012282,0.00004451,0.00030343,-0.00024350,-0.00005977,0. 00655551,-0.00244998,0.00243188,0.03257286,0.00104957,-0.00041935,0.00 063433,0.00008416,0.00081956,0.00011233,-0.00051197,-0.00030226,-0.000 08900,0.00013470,0.00125297,0.00047718,0.00041428,0.00350061,0.0292515 2,0.00014507,-0.05910541,0.01544575,0.00002730,0.00008202,-0.00010727, -0.00002903,-0.00001724,-0.00003791,-0.00128636,-0.00432000,0.00221804 ,0.00130576,0.05358448,0.00037286,0.00003883,-0.00185863,0.00016483,-0 .00014530,0.00066260,0.00008928,0.00017265,-0.00017532,0.00008256,-0.0 0127764,0.00106474,0.00011833,-0.00121425,-0.01216316,0.00530145,0.017 54542,-0.33841970,-0.00000320,0.00013607,0.00022966,-0.00020874,-0.000 15056,0.00016644,0.00076482,0.00232152,0.00061370,-0.00664645,-0.02125 100,0.35730105,-0.00637633,0.00736254,0.00274877,-0.00000798,-0.002836 29,0.00080336,0.00233786,0.00204249,0.00016645,0.00215020,0.00040426,0 .00325386,0.00371799,-0.01352570,-0.00545797,-0.03929489,0.05945136,0. 03408404,0.00069618,-0.00019232,-0.00043374,-0.00015114,-0.00000169,-0 .00009989,-0.00418349,0.00046128,-0.00109997,0.00068720,-0.00073274,-0 .00051304,0.04127376,-0.00077300,0.00019923,0.00008898,0.00014148,-0.0 0008194,0.00006773,-0.00019400,0.00032094,0.00011895,-0.00215016,-0.00 326406,0.00409068,0.00827621,-0.01801565,-0.01644694,0.04776515,-0.260 79235,-0.11733847,0.00019239,0.00060649,0.00006102,-0.00004078,-0.0000 4004,0.00004825,-0.00029559,0.00111295,0.00008101,-0.00102228,0.004335 76,0.00308853,-0.05235561,0.27656799,-0.00210871,0.00222913,-0.0004353 7,-0.00011028,-0.00133426,0.00038402,0.00127700,0.00078894,0.00002404, 0.00059976,0.00286642,-0.00018275,-0.00451906,0.01198258,0.00904451,0. 03343284,-0.11899141,-0.12560433,0.00043370,0.00006136,0.00042422,-0.0 0000708,-0.00002224,-0.00001668,-0.00126368,-0.00027445,0.00097818,0.0 0647033,-0.02535143,-0.01044339,-0.03428749,0.12680762,0.12449712,-0.0 1953627,-0.00858731,0.00616920,0.00035940,0.01152139,-0.01113701,-0.00 857215,-0.00415030,-0.00100932,0.00431987,-0.00389528,-0.00196682,0.00 081524,0.00738865,-0.00070478,-0.01577877,-0.00403256,0.00949403,0.000 68577,0.00101940,-0.00645045,0.00655258,0.00245853,-0.00243364,0.00030 323,0.00024375,0.00005980,-0.00080993,-0.00037464,0.00095528,-0.000706 64,0.00012219,-0.00004443,0.03257508,-0.00011383,-0.05911206,0.0154489 5,-0.00041656,0.00350951,0.02924271,-0.00014245,0.00124959,0.00047636, 0.00051560,-0.00030491,-0.00009055,-0.00008417,0.00082530,0.00011179,- 0.00106163,-0.00042336,0.00064178,0.00072969,0.00433702,-0.02535658,0. 00129493,-0.00431703,0.00221614,0.00002929,-0.00001703,-0.00003786,0.0 0037338,0.00080247,-0.00001224,-0.00002792,0.00008210,-0.00010729,-0.0 0132246,0.05358214,-0.00531781,0.01753964,-0.33841994,-0.00011745,-0.0 0121452,-0.01216324,-0.00008146,-0.00127766,0.00106475,-0.00008947,0.0 0017262,-0.00017532,-0.00016471,-0.00014551,0.00066261,-0.00037279,0.0 0003861,-0.00185870,0.00051053,0.00308885,-0.01044320,-0.00076671,0.00 232092,0.00061370,0.00020885,-0.00015040,0.00016644,-0.00095523,-0.000 01300,0.00204520,0.00000309,0.00013607,0.00022967,0.00666576,-0.021244 00,0.35730121,0.00215019,0.00040422,-0.00325388,0.00371803,-0.01352570 ,0.00545813,-0.03929513,0.05945136,-0.03408493,-0.00637635,0.00736253, -0.00274883,-0.00000798,-0.00283631,-0.00080333,0.00233785,0.00204250, -0.00016648,0.00052955,-0.00030927,-0.00026666,-0.00418348,0.00046129, 0.00109998,-0.00015114,-0.00000169,0.00009989,-0.00028995,-0.00001437, -0.00004723,-0.00030565,-0.00002102,-0.00004806,-0.00007668,0.00029498 ,-0.00047058,0.04127402,-0.00215018,-0.00326414,-0.00409065,0.00827633 ,-0.01801562,0.01644724,0.04776513,-0.26078989,0.11733968,-0.00077298, 0.00019920,-0.00008898,0.00014148,-0.00008193,-0.00006773,-0.00019401, 0.00032093,-0.00011895,0.00031064,-0.00120775,0.00078003,-0.00029557,0 .00111296,-0.00008101,-0.00004078,-0.00004004,-0.00004825,-0.00001264, 0.00000148,-0.00002142,-0.00002102,0.00000552,0.00000336,0.00005701,0. 00016934,0.00004149,-0.05235563,0.27656537,-0.00059975,-0.00286638,-0. 00018266,0.00451898,-0.01198230,0.00904444,-0.03343359,0.11899260,-0.1 2560665,0.00210874,-0.00222915,-0.00043534,0.00011028,0.00133427,0.000 38401,-0.00127701,-0.00078895,0.00002405,-0.00026605,-0.00078021,0.000 60937,0.00126369,0.00027444,0.00097818,0.00000708,0.00002224,-0.000016 68,0.00025142,-0.00007023,0.00006742,0.00004806,-0.00000336,0.00007364 ,-0.00016052,-0.00049121,0.00035034,0.03428830,-0.12680901,0.12449964, -0.00857557,0.00414259,-0.00100900,0.00036815,-0.01152419,-0.01111386, -0.01954304,0.00861872,0.00618298,-0.01578285,0.00402072,0.00949448,0. 00082097,-0.00738871,-0.00070466,0.00431726,0.00389895,-0.00196694,-0. 00007638,-0.00005721,-0.00016091,0.00655551,-0.00245002,-0.00243187,0. 00030343,-0.00024350,0.00005977,-0.00112927,0.00027175,-0.00004352,-0. 00028995,-0.00001265,-0.00025142,0.00128809,0.00018948,0.00085719,0.00 068718,-0.00102235,-0.00647037,0.03257296,0.00013469,0.00125299,-0.000 47719,0.00041420,0.00350032,-0.02925173,0.00014501,-0.05910589,-0.0154 4866,0.00104956,-0.00041937,-0.00063435,0.00008416,0.00081955,-0.00011 233,-0.00051198,-0.00030225,0.00008901,-0.00029519,0.00016907,0.000491 09,-0.00128637,-0.00432005,-0.00221798,-0.00002903,-0.00001724,0.00003 791,0.00027175,-0.00020628,0.00000826,-0.00001437,0.00000148,0.0000702 3,-0.00018829,-0.00017787,0.00071998,-0.00073266,0.00433600,0.02535132 ,0.00130586,0.05358505,-0.00008253,0.00127763,0.00106473,-0.00011837,0 .00121417,-0.01216286,-0.00530241,-0.01754840,-0.33841932,-0.00037284, -0.00003886,-0.00185866,-0.00016483,0.00014533,0.00066261,-0.00008929, -0.00017266,-0.00017532,-0.00047054,-0.00004186,0.00035034,-0.00076483 ,-0.00232146,0.00061376,0.00020874,0.00015057,0.00016644,0.00004352,-0 .00000826,0.00012254,0.00004723,0.00002142,0.00006742,0.00085778,-0.00 071927,0.00043649,0.00051303,-0.00308870,-0.01044363,0.00664740,0.0212 5416,0.35730060,0.00431988,-0.00389527,0.00196686,0.00081524,0.0073886 7,0.00070470,-0.01577882,-0.00403269,-0.00949397,-0.01953629,-0.008587 47,-0.00617011,0.00035943,0.01152152,0.01113687,-0.00857214,-0.0041502 9,0.00100939,-0.00028996,0.00001242,0.00025137,0.00030323,0.00024375,- 0.00005981,0.00655260,0.00245855,0.00243360,0.00128808,-0.00018830,-0. 00085778,-0.00007667,0.00005701,0.00016052,-0.00112886,-0.00027247,0.0 0004352,-0.00070664,0.00012219,0.00004443,-0.00080996,-0.00037464,-0.0 0095526,0.03257509,0.00051561,-0.00030491,0.00009056,-0.00008417,0.000 82530,-0.00011179,-0.00106162,-0.00042338,-0.00064179,-0.00011386,-0.0 5911254,-0.01545185,-0.00041664,0.00350921,-0.02924292,-0.00014244,0.0 0124961,-0.00047637,0.00001414,0.00000150,0.00007043,0.00002928,-0.000 01703,0.00003787,0.00129493,-0.00431709,-0.00221610,0.00018947,-0.0001 7787,0.00071929,0.00029498,0.00016934,0.00049121,-0.00027248,-0.000206 70,0.00000829,-0.00002792,0.00008210,0.00010730,0.00037339,0.00080248, 0.00001226,-0.00132244,0.05358271,0.00008945,-0.00017261,-0.00017532,0 .00016471,0.00014548,0.00066261,0.00037284,-0.00003861,-0.00185868,0.0 0531685,-0.01754255,-0.33841957,0.00011741,0.00121436,-0.01216301,0.00 008149,0.00127768,0.00106474,-0.00004725,0.00002139,0.00006743,-0.0002 0885,0.00015040,0.00016644,0.00076668,-0.00232088,0.00061374,-0.000857 20,-0.00071996,0.00043650,0.00047058,-0.00004149,0.00035034,-0.0000435 2,-0.00000829,0.00012255,-0.00000309,-0.00013607,0.00022967,0.00095524 ,0.00001301,0.00204520,-0.00666476,0.02124715,0.35730085,0.00233936,-0 .00204096,0.00016656,-0.00001010,0.00283644,0.00080337,-0.00637130,-0. 00736776,0.00274883,-0.03921077,-0.05927728,0.03399225,0.00371385,0.01 354294,-0.00547099,0.00214875,-0.00040001,0.00325713,-0.00030570,0.000 02078,0.00004806,-0.00015117,0.00000160,-0.00009985,-0.00418335,-0.000 46546,-0.00109990,-0.00007638,-0.00029518,0.00047055,0.00052956,0.0003 1064,0.00026605,-0.00028996,0.00001414,0.00004725,0.00069617,0.0001923 8,-0.00043371,-0.00070653,0.00002730,0.00000320,0.00068579,0.00072976, -0.00051058,0.04119180,0.00019559,0.00031949,-0.00011882,-0.00014141,- 0.00007981,-0.00006710,0.00076782,0.00019403,-0.00008680,-0.04759104,- 0.26087550,0.11736569,-0.00825919,-0.01801148,0.01644280,0.00215440,-0 .00326272,-0.00408811,0.00002077,0.00000555,0.00000340,0.00004069,-0.0 0004001,-0.00004833,0.00029142,0.00111282,-0.00008188,-0.00005721,0.00 016906,0.00004186,-0.00030926,-0.00120775,0.00078023,0.00001241,0.0000 0150,-0.00002139,-0.00019231,0.00060648,-0.00006137,-0.00012282,0.0000 8202,-0.00013607,0.00101946,0.00433726,-0.00308902,0.05217068,0.276649 07,0.00127764,-0.00078796,0.00002404,-0.00011134,0.00133421,0.00038399 ,-0.00210702,-0.00223083,-0.00043534,0.03333976,0.11901806,-0.12560531 ,-0.00450962,-0.01198594,0.00904447,0.00060200,-0.00286594,-0.00018268 ,-0.00004806,-0.00000340,0.00007364,-0.00000709,0.00002224,-0.00001668 ,-0.00126390,0.00027346,0.00097818,0.00016091,-0.00049109,0.00035034,0 .00026667,-0.00078001,0.00060936,-0.00025136,-0.00007043,0.00006743,0. 00043375,-0.00006102,0.00042422,-0.00004451,0.00010727,0.00022966,0.00 645043,0.02535648,-0.01044348,-0.03418824,-0.12683510,0.12449815||-0.0 0000029,-0.00000016,0.00000033,-0.00000160,0.00000007,-0.00000073,-0.0 0000035,0.00000009,0.00000041,0.00000028,0.00000016,0.00000033,0.00000 160,0.00000015,-0.00000073,0.00000035,-0.00000009,0.00000041,-0.000000 49,-0.00000045,-0.00000030,0.00000003,-0.00000003,-0.00000003,-0.00000 003,0.,-0.00000003,0.00000023,0.00000001,0.00000033,0.00000045,-0.0000 0047,-0.00000032,-0.00000036,-0.00000001,0.00000034,-0.00000043,0.0000 0040,-0.00000028,-0.00000023,-0.00000003,0.00000027,0.00000035,0.,0.00 000027,0.00000047,0.00000037,-0.00000026|||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 7 minutes 33.0 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 15:23:21 2012.