Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124592/Gau-31476.inp" -scrdir="/scratch/webmo-13362/124592/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31477. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ 14. A3 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 C 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 14 B16 13 A15 12 D14 0 C 13 B17 12 A16 11 D15 0 H 18 B18 13 A17 12 D16 0 H 18 B19 13 A18 12 D17 0 H 18 B20 13 A19 12 D18 0 H 12 B21 11 A20 10 D19 0 H 11 B22 10 A21 5 D20 0 H 4 B23 3 A22 2 D21 0 H 3 B24 2 A23 7 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.50504 B2 1.39538 B3 1.38498 B4 1.39541 B5 1.39517 B6 1.38795 B7 1.08591 B8 1.08136 B9 1.4816 B10 1.39421 B11 1.3874 B12 1.39273 B13 1.39346 B14 1.3855 B15 1.08228 B16 1.08194 B17 1.50514 B18 1.12745 B19 1.12283 B20 1.13148 B21 1.08449 B22 1.08227 B23 1.08538 B24 1.08239 B25 1.08977 B26 1.09247 B27 1.09308 A1 120.65386 A2 120.99416 A3 121.059 A4 117.96357 A5 120.69972 A6 119.24905 A7 119.41847 A8 120.91985 A9 120.93608 A10 120.92524 A11 121.11202 A12 117.94288 A13 121.15023 A14 119.69933 A15 119.22993 A16 120.95712 A17 110.06347 A18 110.53318 A19 110.15689 A20 119.48481 A21 119.4045 A22 119.50353 A23 119.26823 A24 111.28105 A25 110.95113 A26 110.84074 D1 179.14487 D2 -0.53415 D3 0.6778 D4 -0.46402 D5 -179.57988 D6 -178.85046 D7 -179.87449 D8 40.1236 D9 179.57793 D10 -0.44156 D11 0.30442 D12 -0.3028 D13 178.92909 D14 179.91311 D15 178.5413 D16 35.24875 D17 155.82916 D18 -84.3144 D19 -179.28646 D20 0.97556 D21 178.43036 D22 179.15297 D23 167.96798 D24 -71.89001 D25 47.20018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.505 estimate D2E/DX2 ! ! R2 R(1,26) 1.0898 estimate D2E/DX2 ! ! R3 R(1,27) 1.0925 estimate D2E/DX2 ! ! R4 R(1,28) 1.0931 estimate D2E/DX2 ! ! R5 R(2,3) 1.3954 estimate D2E/DX2 ! ! R6 R(2,7) 1.3885 estimate D2E/DX2 ! ! R7 R(3,4) 1.385 estimate D2E/DX2 ! ! R8 R(3,25) 1.0824 estimate D2E/DX2 ! ! R9 R(4,5) 1.3954 estimate D2E/DX2 ! ! R10 R(4,24) 1.0854 estimate D2E/DX2 ! ! R11 R(5,6) 1.3952 estimate D2E/DX2 ! ! R12 R(5,10) 1.4816 estimate D2E/DX2 ! ! R13 R(6,7) 1.3879 estimate D2E/DX2 ! ! R14 R(6,9) 1.0814 estimate D2E/DX2 ! ! R15 R(7,8) 1.0859 estimate D2E/DX2 ! ! R16 R(10,11) 1.3942 estimate D2E/DX2 ! ! R17 R(10,15) 1.3972 estimate D2E/DX2 ! ! R18 R(11,12) 1.3874 estimate D2E/DX2 ! ! R19 R(11,23) 1.0823 estimate D2E/DX2 ! ! R20 R(12,13) 1.3927 estimate D2E/DX2 ! ! R21 R(12,22) 1.0845 estimate D2E/DX2 ! ! R22 R(13,14) 1.3935 estimate D2E/DX2 ! ! R23 R(13,18) 1.5051 estimate D2E/DX2 ! ! R24 R(14,15) 1.3855 estimate D2E/DX2 ! ! R25 R(14,17) 1.0819 estimate D2E/DX2 ! ! R26 R(15,16) 1.0823 estimate D2E/DX2 ! ! R27 R(18,19) 1.1275 estimate D2E/DX2 ! ! R28 R(18,20) 1.1228 estimate D2E/DX2 ! ! R29 R(18,21) 1.1315 estimate D2E/DX2 ! ! A1 A(2,1,26) 111.2811 estimate D2E/DX2 ! ! A2 A(2,1,27) 110.9511 estimate D2E/DX2 ! ! A3 A(2,1,28) 110.8407 estimate D2E/DX2 ! ! A4 A(26,1,27) 107.89 estimate D2E/DX2 ! ! A5 A(26,1,28) 108.4432 estimate D2E/DX2 ! ! A6 A(27,1,28) 107.2848 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.6539 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.4474 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.8908 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9942 estimate D2E/DX2 ! ! A11 A(2,3,25) 119.2682 estimate D2E/DX2 ! ! A12 A(4,3,25) 119.7301 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.059 estimate D2E/DX2 ! ! A14 A(3,4,24) 119.5035 estimate D2E/DX2 ! ! A15 A(5,4,24) 119.4295 estimate D2E/DX2 ! ! A16 A(4,5,6) 117.9636 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.9198 estimate D2E/DX2 ! ! A18 A(6,5,10) 121.1142 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.6997 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.4185 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.8622 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.3897 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.3605 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.249 estimate D2E/DX2 ! ! A25 A(5,10,11) 120.9361 estimate D2E/DX2 ! ! A26 A(5,10,15) 121.0756 estimate D2E/DX2 ! ! A27 A(11,10,15) 117.981 estimate D2E/DX2 ! ! A28 A(10,11,12) 120.9252 estimate D2E/DX2 ! ! A29 A(10,11,23) 119.4045 estimate D2E/DX2 ! ! A30 A(12,11,23) 119.6556 estimate D2E/DX2 ! ! A31 A(11,12,13) 121.112 estimate D2E/DX2 ! ! A32 A(11,12,22) 119.4848 estimate D2E/DX2 ! ! A33 A(13,12,22) 119.3932 estimate D2E/DX2 ! ! A34 A(12,13,14) 117.9429 estimate D2E/DX2 ! ! A35 A(12,13,18) 120.9571 estimate D2E/DX2 ! ! A36 A(14,13,18) 121.076 estimate D2E/DX2 ! ! A37 A(13,14,15) 121.1502 estimate D2E/DX2 ! ! A38 A(13,14,17) 119.2299 estimate D2E/DX2 ! ! A39 A(15,14,17) 119.6195 estimate D2E/DX2 ! ! A40 A(10,15,14) 120.8856 estimate D2E/DX2 ! ! A41 A(10,15,16) 119.3981 estimate D2E/DX2 ! ! A42 A(14,15,16) 119.6993 estimate D2E/DX2 ! ! A43 A(13,18,19) 110.0635 estimate D2E/DX2 ! ! A44 A(13,18,20) 110.5332 estimate D2E/DX2 ! ! A45 A(13,18,21) 110.1569 estimate D2E/DX2 ! ! A46 A(19,18,20) 109.098 estimate D2E/DX2 ! ! A47 A(19,18,21) 108.4719 estimate D2E/DX2 ! ! A48 A(20,18,21) 108.4684 estimate D2E/DX2 ! ! D1 D(26,1,2,3) 167.968 estimate D2E/DX2 ! ! D2 D(26,1,2,7) -13.0774 estimate D2E/DX2 ! ! D3 D(27,1,2,3) -71.89 estimate D2E/DX2 ! ! D4 D(27,1,2,7) 107.0646 estimate D2E/DX2 ! ! D5 D(28,1,2,3) 47.2002 estimate D2E/DX2 ! ! D6 D(28,1,2,7) -133.8452 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.1449 estimate D2E/DX2 ! ! D8 D(1,2,3,25) -1.8561 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.1539 estimate D2E/DX2 ! ! D10 D(7,2,3,25) 179.153 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -178.9237 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.7591 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.0588 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.7416 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.5341 estimate D2E/DX2 ! ! D16 D(2,3,4,24) 178.4304 estimate D2E/DX2 ! ! D17 D(25,3,4,5) -179.5286 estimate D2E/DX2 ! ! D18 D(25,3,4,24) -0.5641 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.6778 estimate D2E/DX2 ! ! D20 D(3,4,5,10) -179.8745 estimate D2E/DX2 ! ! D21 D(24,4,5,6) -178.2875 estimate D2E/DX2 ! ! D22 D(24,4,5,10) 1.1602 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.464 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -178.8505 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -179.9106 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 1.703 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 40.1236 estimate D2E/DX2 ! ! D28 D(4,5,10,15) -140.8789 estimate D2E/DX2 ! ! D29 D(6,5,10,11) -140.4462 estimate D2E/DX2 ! ! D30 D(6,5,10,15) 38.5514 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.1033 estimate D2E/DX2 ! ! D32 D(5,6,7,8) -179.5799 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 178.4826 estimate D2E/DX2 ! ! D34 D(9,6,7,8) -1.2006 estimate D2E/DX2 ! ! D35 D(5,10,11,12) 179.5779 estimate D2E/DX2 ! ! D36 D(5,10,11,23) 0.9756 estimate D2E/DX2 ! ! D37 D(15,10,11,12) 0.5502 estimate D2E/DX2 ! ! D38 D(15,10,11,23) -178.0522 estimate D2E/DX2 ! ! D39 D(5,10,15,14) -179.5745 estimate D2E/DX2 ! ! D40 D(5,10,15,16) 1.9292 estimate D2E/DX2 ! ! D41 D(11,10,15,14) -0.5482 estimate D2E/DX2 ! ! D42 D(11,10,15,16) -179.0445 estimate D2E/DX2 ! ! D43 D(10,11,12,13) -0.4416 estimate D2E/DX2 ! ! D44 D(10,11,12,22) -179.2865 estimate D2E/DX2 ! ! D45 D(23,11,12,13) 178.1573 estimate D2E/DX2 ! ! D46 D(23,11,12,22) -0.6876 estimate D2E/DX2 ! ! D47 D(11,12,13,14) 0.3044 estimate D2E/DX2 ! ! D48 D(11,12,13,18) 178.5413 estimate D2E/DX2 ! ! D49 D(22,12,13,14) 179.1504 estimate D2E/DX2 ! ! D50 D(22,12,13,18) -2.6128 estimate D2E/DX2 ! ! D51 D(12,13,14,15) -0.3028 estimate D2E/DX2 ! ! D52 D(12,13,14,17) 179.9131 estimate D2E/DX2 ! ! D53 D(18,13,14,15) -178.5375 estimate D2E/DX2 ! ! D54 D(18,13,14,17) 1.6784 estimate D2E/DX2 ! ! D55 D(12,13,18,19) 35.2488 estimate D2E/DX2 ! ! D56 D(12,13,18,20) 155.8292 estimate D2E/DX2 ! ! D57 D(12,13,18,21) -84.3144 estimate D2E/DX2 ! ! D58 D(14,13,18,19) -146.5698 estimate D2E/DX2 ! ! D59 D(14,13,18,20) -25.9894 estimate D2E/DX2 ! ! D60 D(14,13,18,21) 93.867 estimate D2E/DX2 ! ! D61 D(13,14,15,10) 0.4373 estimate D2E/DX2 ! ! D62 D(13,14,15,16) 178.9291 estimate D2E/DX2 ! ! D63 D(17,14,15,10) -179.7795 estimate D2E/DX2 ! ! D64 D(17,14,15,16) -1.2876 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 151 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505041 3 6 0 1.200393 0.000000 2.216476 4 6 0 1.208687 0.017719 3.601316 5 6 0 0.017830 0.047258 4.328063 6 6 0 -1.182653 0.043840 3.617206 7 6 0 -1.184348 0.021612 2.229437 8 1 0 -2.132364 0.026370 1.699867 9 1 0 -2.119202 0.085224 4.156180 10 6 0 0.030345 0.068935 5.809454 11 6 0 0.962853 0.835357 6.507201 12 6 0 0.968838 0.862293 7.894327 13 6 0 0.039576 0.133186 8.632279 14 6 0 -0.893920 -0.630602 7.934473 15 6 0 -0.903758 -0.660640 6.549329 16 1 0 -1.628275 -1.275635 6.031457 17 1 0 -1.624567 -1.206312 8.487023 18 6 0 0.069562 0.139112 10.137110 19 1 0 0.385989 1.153618 10.513675 20 1 0 -0.944283 -0.107015 10.552197 21 1 0 0.808139 -0.630076 10.515402 22 1 0 1.697293 1.475718 8.413157 23 1 0 1.676722 1.434411 5.956889 24 1 0 2.155924 -0.008573 4.130558 25 1 0 2.136777 -0.030582 1.674435 26 1 0 -0.993148 -0.211680 -0.395523 27 1 0 0.317134 0.969698 -0.390635 28 1 0 0.694087 -0.749550 -0.388885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505041 0.000000 3 C 2.520656 1.395379 0.000000 4 C 3.798778 2.419836 1.384979 0.000000 5 C 4.328358 2.823474 2.420639 1.395412 0.000000 6 C 3.805886 2.421122 2.764576 2.391536 1.395167 7 C 2.524587 1.388488 2.384875 2.758385 2.418703 8 H 2.727127 2.141408 3.372662 3.844243 3.395760 9 H 4.666059 3.395117 3.845703 3.374503 2.144269 10 C 5.809942 4.305071 3.779319 2.503394 1.481602 11 C 6.630881 5.162026 4.377736 3.028718 2.502561 12 C 8.000162 6.519599 5.747623 4.381869 3.779807 13 C 8.633397 7.128592 6.521331 5.166308 4.305128 14 C 8.009532 6.521836 6.122034 4.859786 3.781133 15 C 6.644316 5.167017 4.861842 3.689630 2.506883 16 H 6.376284 4.976642 4.917590 3.953062 2.713163 17 H 8.724905 7.269284 6.982504 5.778902 4.643905 18 C 10.138304 8.633470 8.002161 6.635431 5.810004 19 H 10.583817 9.090396 8.416508 7.053212 6.294551 20 H 10.594904 9.096931 8.607865 7.277746 6.299945 21 H 10.565215 9.068444 8.332049 6.955908 6.274275 22 H 8.708603 7.265027 6.389328 5.051565 4.642100 23 H 6.352437 4.968690 4.034243 2.788332 2.707248 24 H 4.659355 3.397266 2.139351 1.085378 2.147923 25 H 2.714864 2.143699 1.082385 2.139289 3.396725 26 H 1.089767 2.154831 3.417451 4.568964 4.837499 27 H 1.092467 2.152784 2.918474 4.199620 4.817322 28 H 1.093075 2.151869 2.757912 4.095757 4.831338 6 7 8 9 10 6 C 0.000000 7 C 1.387948 0.000000 8 H 2.139729 1.085910 0.000000 9 H 1.081355 2.142507 2.457053 0.000000 10 C 2.505583 3.780772 4.644117 2.711850 0.000000 11 C 3.685346 4.855093 5.774538 3.948299 1.394212 12 C 4.857216 6.118328 6.977647 4.910557 2.420100 13 C 5.162633 6.519726 7.265470 4.969717 2.823571 14 C 4.379159 5.749536 6.390279 4.035991 2.420604 15 C 3.028435 4.382427 5.049627 2.785818 1.397227 16 H 2.787149 4.041692 4.551043 2.368462 2.146665 17 H 5.047107 6.392103 6.916852 4.546310 3.396229 18 C 6.639750 8.007334 8.720565 6.369076 4.328403 19 H 7.159157 8.507408 9.235583 6.916299 4.840735 20 H 6.940727 8.327215 8.932697 6.505877 4.845047 21 H 7.211278 8.547041 9.316175 7.037093 4.820739 22 H 5.774558 6.975434 7.863533 5.883959 3.396620 23 H 3.947637 4.906692 5.883362 4.412697 2.144020 24 H 3.378221 3.843513 4.929390 4.276232 2.709758 25 H 3.846884 3.367585 4.269597 4.928065 4.641696 26 H 4.025319 2.642234 2.396903 4.698313 6.295079 27 H 4.378283 3.165137 3.355608 5.233694 6.271740 28 H 4.494484 3.313430 3.599134 5.410089 6.287279 11 12 13 14 15 11 C 0.000000 12 C 1.387400 0.000000 13 C 2.421041 1.392730 0.000000 14 C 2.762923 2.387512 1.393456 0.000000 15 C 2.392492 2.763143 2.420479 1.385505 0.000000 16 H 3.375879 3.845258 3.395699 2.139349 1.082282 17 H 3.844847 3.369891 2.141198 1.081943 2.138220 18 C 3.802495 2.522254 1.505142 2.524355 3.802517 19 H 4.060282 2.699179 2.168164 3.387313 4.546540 20 H 4.570254 3.415239 2.170659 2.670049 4.041176 21 H 4.270492 3.020434 2.172421 3.091634 4.319868 22 H 2.140592 1.084492 2.144396 3.373441 3.847512 23 H 1.082275 2.140581 3.395754 3.844908 3.376256 24 H 2.789995 4.041478 4.976396 4.915103 3.954402 25 H 5.048126 6.391273 7.268883 6.980918 5.779828 26 H 7.250506 8.586293 9.093221 8.341114 6.959923 27 H 6.929296 8.311249 9.065857 8.563588 7.232681 28 H 7.080973 8.443052 9.087849 8.474326 7.120381 16 17 18 19 20 16 H 0.000000 17 H 2.456547 0.000000 18 C 4.662676 2.720851 0.000000 19 H 5.481679 3.703906 1.127453 0.000000 20 H 4.719175 2.436429 1.122834 1.833112 0.000000 21 H 5.143794 3.219383 1.131481 1.832970 1.829188 22 H 4.929690 4.270070 2.721771 2.497087 3.749461 23 H 4.274683 4.926815 4.662083 4.744380 5.510220 24 H 4.420297 5.891136 6.360298 6.725143 7.131510 25 H 5.891470 7.870287 8.713154 9.088441 9.397523 26 H 6.545339 8.960336 10.591921 11.080463 10.948330 27 H 7.075974 9.344412 10.563361 10.906078 11.067794 28 H 6.847695 9.185126 10.581887 11.071711 11.081714 21 22 23 24 25 21 H 0.000000 22 H 3.105543 0.000000 23 H 5.079034 2.456702 0.000000 24 H 6.555076 4.555669 2.376410 0.000000 25 H 8.960322 6.918993 4.549425 2.456296 0.000000 26 H 11.066525 9.363688 7.084558 5.517546 3.756855 27 H 11.033676 8.925674 6.508110 4.977886 2.928512 28 H 10.905538 9.134232 6.782633 4.807429 2.618313 26 27 28 26 H 0.000000 27 H 1.764233 0.000000 28 H 1.770907 1.760089 0.000000 Stoichiometry C14H14 Framework group C1[X(C14H14)] Deg. of freedom 78 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 -5.069055 -0.011185 -0.014405 2 6 0 -3.564231 0.005229 0.005199 3 6 0 -2.845638 -1.121430 0.406878 4 6 0 -1.460666 -1.119955 0.410885 5 6 0 -0.740758 0.003724 0.003143 6 6 0 -1.458830 1.131591 -0.395328 7 6 0 -2.846761 1.125322 -0.392954 8 1 0 -3.381913 2.013903 -0.714258 9 1 0 -0.924942 2.009020 -0.733575 10 6 0 0.740838 0.000969 0.006047 11 6 0 1.456293 -1.123127 -0.404270 12 6 0 2.843682 -1.122457 -0.409698 13 6 0 3.564331 0.002035 -0.014882 14 6 0 2.848854 1.126202 0.392622 15 6 0 1.463374 1.130209 0.399749 16 1 0 0.931431 2.010224 0.737306 17 1 0 3.387766 2.010847 0.704997 18 6 0 5.069221 -0.011829 0.008923 19 1 0 5.463751 -0.638274 -0.841407 20 1 0 5.474208 1.031249 -0.084517 21 1 0 5.439715 -0.454333 0.982152 22 1 0 3.376582 -2.005670 -0.744473 23 1 0 0.919888 -1.999519 -0.744159 24 1 0 -0.926188 -2.000768 0.752277 25 1 0 -3.382422 -2.002267 0.734823 26 1 0 -5.473890 0.992238 -0.144189 27 1 0 -5.442322 -0.632023 -0.832156 28 1 0 -5.465585 -0.426429 0.915729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8025701 0.3010301 0.2787542 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 781.0765123549 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.06D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 9.55D-07 NBFU= 460 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -541.844524377 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0043 ********************************************************************** 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) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.54828 -10.54822 -10.54787 -10.54771 -10.54347 Alpha occ. eigenvalues -- -10.53957 -10.53951 -10.53945 -10.53922 -10.53760 Alpha occ. eigenvalues -- -10.53734 -10.53733 -10.53724 -10.53257 -0.97837 Alpha occ. eigenvalues -- -0.95828 -0.89577 -0.85437 -0.84712 -0.83916 Alpha occ. eigenvalues -- -0.79356 -0.75239 -0.70561 -0.67852 -0.67778 Alpha occ. eigenvalues -- -0.64894 -0.59989 -0.54745 -0.54103 -0.53276 Alpha occ. eigenvalues -- -0.52074 -0.50925 -0.49027 -0.48993 -0.48579 Alpha occ. eigenvalues -- -0.48134 -0.46668 -0.45346 -0.44845 -0.43244 Alpha occ. eigenvalues -- -0.41720 -0.41418 -0.40349 -0.39159 -0.38853 Alpha occ. eigenvalues -- -0.31992 -0.30705 -0.30682 -0.26752 Alpha virt. eigenvalues -- -0.00278 0.01057 0.01534 0.01777 0.01916 Alpha virt. eigenvalues -- 0.02310 0.02787 0.03515 0.03888 0.04421 Alpha virt. eigenvalues -- 0.05063 0.05363 0.05770 0.06329 0.06407 Alpha virt. eigenvalues -- 0.06424 0.06719 0.07934 0.08650 0.09324 Alpha virt. eigenvalues -- 0.09452 0.09637 0.11354 0.11539 0.12052 Alpha virt. eigenvalues -- 0.12217 0.12900 0.13095 0.13577 0.14632 Alpha virt. eigenvalues -- 0.15141 0.15605 0.16081 0.16173 0.16289 Alpha virt. eigenvalues -- 0.17592 0.18045 0.18639 0.18678 0.19070 Alpha virt. eigenvalues -- 0.19582 0.20265 0.20317 0.20923 0.21387 Alpha virt. eigenvalues -- 0.21632 0.21900 0.22137 0.22533 0.22619 Alpha virt. eigenvalues -- 0.22843 0.23028 0.23730 0.24126 0.24364 Alpha virt. eigenvalues -- 0.24997 0.25254 0.26116 0.26164 0.26257 Alpha virt. eigenvalues -- 0.26640 0.26740 0.27484 0.27821 0.28080 Alpha virt. eigenvalues -- 0.28207 0.29122 0.30016 0.30737 0.30978 Alpha virt. eigenvalues -- 0.31590 0.31804 0.32078 0.32344 0.33654 Alpha virt. eigenvalues -- 0.34307 0.35359 0.35779 0.37379 0.38734 Alpha virt. eigenvalues -- 0.39895 0.41355 0.42255 0.42996 0.44062 Alpha virt. eigenvalues -- 0.45158 0.46984 0.48671 0.49307 0.50345 Alpha virt. eigenvalues -- 0.51551 0.52878 0.54197 0.55100 0.55550 Alpha virt. eigenvalues -- 0.55626 0.56036 0.56714 0.56943 0.57715 Alpha virt. eigenvalues -- 0.57984 0.58441 0.58664 0.59153 0.59447 Alpha virt. eigenvalues -- 0.60795 0.61025 0.61635 0.61955 0.63408 Alpha virt. eigenvalues -- 0.63674 0.64071 0.64802 0.65048 0.66480 Alpha virt. eigenvalues -- 0.67126 0.67364 0.68134 0.68988 0.69142 Alpha virt. eigenvalues -- 0.69875 0.70012 0.70585 0.71106 0.71435 Alpha virt. eigenvalues -- 0.71902 0.72146 0.72674 0.74075 0.75134 Alpha virt. eigenvalues -- 0.75444 0.76093 0.76487 0.77104 0.77639 Alpha virt. eigenvalues -- 0.78213 0.78508 0.79649 0.81103 0.81875 Alpha virt. eigenvalues -- 0.82061 0.83272 0.84259 0.85418 0.85536 Alpha virt. eigenvalues -- 0.85827 0.85897 0.86528 0.86735 0.87977 Alpha virt. eigenvalues -- 0.88159 0.89335 0.90184 0.90679 0.91864 Alpha virt. eigenvalues -- 0.92677 0.93838 0.94548 0.94812 0.95382 Alpha virt. eigenvalues -- 0.96941 0.98906 0.99072 1.00119 1.01470 Alpha virt. eigenvalues -- 1.03425 1.04229 1.06128 1.06800 1.07910 Alpha virt. eigenvalues -- 1.09371 1.10087 1.11513 1.12094 1.14435 Alpha virt. eigenvalues -- 1.14885 1.16123 1.17841 1.18974 1.19700 Alpha virt. eigenvalues -- 1.22332 1.22634 1.24723 1.25422 1.25578 Alpha virt. eigenvalues -- 1.27031 1.27336 1.29959 1.31318 1.31776 Alpha virt. eigenvalues -- 1.33622 1.33691 1.34479 1.36844 1.37886 Alpha virt. eigenvalues -- 1.38095 1.39489 1.41305 1.41739 1.42387 Alpha virt. eigenvalues -- 1.42595 1.44334 1.45855 1.46219 1.47584 Alpha virt. eigenvalues -- 1.47716 1.48626 1.49212 1.50351 1.51939 Alpha virt. eigenvalues -- 1.52370 1.55330 1.59239 1.60677 1.63265 Alpha virt. eigenvalues -- 1.63778 1.66237 1.68352 1.68448 1.70852 Alpha virt. eigenvalues -- 1.71889 1.74231 1.74540 1.77765 1.78100 Alpha virt. eigenvalues -- 1.81144 1.81409 1.82666 1.82918 1.83933 Alpha virt. eigenvalues -- 1.86863 1.87940 1.89447 1.90878 1.91725 Alpha virt. eigenvalues -- 1.93337 1.94692 1.98036 2.00601 2.02534 Alpha virt. eigenvalues -- 2.03467 2.04308 2.05446 2.13660 2.18710 Alpha virt. eigenvalues -- 2.21613 2.23924 2.24130 2.26511 2.29822 Alpha virt. eigenvalues -- 2.31118 2.32448 2.33274 2.33613 2.35121 Alpha virt. eigenvalues -- 2.37108 2.37877 2.39916 2.41604 2.47414 Alpha virt. eigenvalues -- 2.48840 2.51868 2.53743 2.58339 2.59316 Alpha virt. eigenvalues -- 2.64801 2.66605 2.69273 2.71306 2.73969 Alpha virt. eigenvalues -- 2.74638 2.75184 2.76240 2.76951 2.77822 Alpha virt. eigenvalues -- 2.78290 2.78533 2.79083 2.81393 2.84268 Alpha virt. eigenvalues -- 2.86961 2.87455 2.89249 2.93845 2.93984 Alpha virt. eigenvalues -- 2.95564 2.95679 2.96069 2.98907 2.99448 Alpha virt. eigenvalues -- 2.99956 3.03536 3.06461 3.06670 3.09672 Alpha virt. eigenvalues -- 3.10631 3.12254 3.12630 3.14668 3.16318 Alpha virt. eigenvalues -- 3.17416 3.17622 3.18901 3.20135 3.20578 Alpha virt. eigenvalues -- 3.21220 3.24069 3.24398 3.27259 3.28673 Alpha virt. eigenvalues -- 3.30473 3.31106 3.32778 3.33407 3.34506 Alpha virt. eigenvalues -- 3.35761 3.36344 3.36666 3.37840 3.40018 Alpha virt. eigenvalues -- 3.40755 3.41376 3.41820 3.42559 3.46222 Alpha virt. eigenvalues -- 3.46522 3.47732 3.49517 3.50810 3.52655 Alpha virt. eigenvalues -- 3.53646 3.54015 3.55760 3.56408 3.57223 Alpha virt. eigenvalues -- 3.57522 3.58584 3.59389 3.60689 3.61234 Alpha virt. eigenvalues -- 3.61856 3.62598 3.64353 3.64948 3.65321 Alpha virt. eigenvalues -- 3.66670 3.67742 3.68813 3.70685 3.70915 Alpha virt. eigenvalues -- 3.71566 3.72838 3.74950 3.75633 3.78264 Alpha virt. eigenvalues -- 3.79904 3.81319 3.83999 3.84349 3.85454 Alpha virt. eigenvalues -- 3.86025 3.87670 3.87899 3.89732 3.90672 Alpha virt. eigenvalues -- 3.92010 3.95476 3.99804 4.00434 4.01001 Alpha virt. eigenvalues -- 4.02353 4.05587 4.07855 4.09234 4.10544 Alpha virt. eigenvalues -- 4.12066 4.14545 4.16048 4.16511 4.17125 Alpha virt. eigenvalues -- 4.20547 4.22010 4.24626 4.26687 4.35745 Alpha virt. eigenvalues -- 4.43989 4.55032 4.55465 4.67772 4.68964 Alpha virt. eigenvalues -- 4.73478 4.83041 4.83241 4.85489 5.12793 Alpha virt. eigenvalues -- 5.31781 5.32856 23.72458 23.84336 23.98992 Alpha virt. eigenvalues -- 24.02846 24.09656 24.11377 24.13616 24.18945 Alpha virt. eigenvalues -- 24.21998 24.23961 24.25209 24.26901 24.30304 Alpha virt. eigenvalues -- 24.35835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.937528 -0.518311 -0.040205 -0.068588 -0.098550 0.081103 2 C -0.518311 5.995606 -0.194901 0.647203 -0.737722 0.579557 3 C -0.040205 -0.194901 7.978568 -1.477479 0.443845 -1.560915 4 C -0.068588 0.647203 -1.477479 8.195568 -0.410462 0.533115 5 C -0.098550 -0.737722 0.443845 -0.410462 6.255360 -0.483685 6 C 0.081103 0.579557 -1.560915 0.533115 -0.483685 8.140651 7 C 0.091622 -0.334678 1.037463 -1.693964 0.682718 -1.601043 8 H -0.004484 -0.020276 -0.002990 -0.000191 0.025154 0.033529 9 H -0.000831 -0.002326 0.000458 -0.018539 -0.028431 0.368300 10 C 0.023337 -0.168079 0.089390 -0.437220 0.488797 -0.460649 11 C -0.001758 0.065363 0.144306 0.951813 -0.404829 -0.573247 12 C -0.003833 -0.032389 0.095061 0.082215 0.121626 -0.189507 13 C 0.002007 0.032101 -0.031483 0.100134 -0.176415 0.112156 14 C -0.004364 -0.040063 0.025512 -0.096855 0.119596 -0.024906 15 C 0.002421 0.149452 -0.231152 -0.465599 -0.514108 1.282486 16 H -0.000201 -0.002205 0.000784 -0.005001 0.016057 0.006858 17 H -0.000001 -0.000011 -0.000030 0.000131 -0.001182 -0.000190 18 C 0.000083 0.002072 -0.004163 -0.005298 0.023794 0.005916 19 H 0.000000 0.000005 -0.000028 -0.000513 0.000526 0.000251 20 H 0.000000 -0.000002 0.000029 0.000348 0.000307 -0.000267 21 H 0.000000 -0.000003 -0.000030 0.000012 -0.000698 0.000063 22 H -0.000001 0.000015 -0.000355 -0.000091 -0.001623 -0.000183 23 H -0.000209 -0.000835 0.001595 0.013515 0.012140 -0.007031 24 H -0.000290 0.004244 0.010788 0.366005 -0.034671 -0.022640 25 H -0.002935 0.008762 0.301653 0.007023 0.017650 -0.006390 26 H 0.473395 -0.164146 -0.059481 0.010509 -0.002667 0.045445 27 H 0.336320 0.080570 -0.066986 -0.007192 0.006669 -0.000373 28 H 0.446503 -0.086289 0.065911 0.015235 -0.007073 -0.000150 7 8 9 10 11 12 1 C 0.091622 -0.004484 -0.000831 0.023337 -0.001758 -0.003833 2 C -0.334678 -0.020276 -0.002326 -0.168079 0.065363 -0.032389 3 C 1.037463 -0.002990 0.000458 0.089390 0.144306 0.095061 4 C -1.693964 -0.000191 -0.018539 -0.437220 0.951813 0.082215 5 C 0.682718 0.025154 -0.028431 0.488797 -0.404829 0.121626 6 C -1.601043 0.033529 0.368300 -0.460649 -0.573247 -0.189507 7 C 8.222813 0.309044 0.011972 0.130062 -0.057483 0.027117 8 H 0.309044 0.539454 -0.004588 -0.001073 0.000123 -0.000016 9 H 0.011972 -0.004588 0.525354 0.016497 -0.003507 0.000307 10 C 0.130062 -0.001073 0.016497 6.392929 -0.312483 0.387977 11 C -0.057483 0.000123 -0.003507 -0.312483 8.084329 -1.309712 12 C 0.027117 -0.000016 0.000307 0.387977 -1.309712 8.020406 13 C -0.046592 -0.000014 -0.001961 -0.820808 0.565243 -0.336615 14 C 0.056886 -0.000130 -0.001870 0.717923 -1.584549 1.065529 15 C -0.087591 -0.000447 0.006802 -0.653214 0.382358 -1.689343 16 H -0.001133 0.000040 0.000925 -0.025823 -0.018143 0.001619 17 H -0.000112 0.000000 0.000040 0.025023 -0.000687 -0.001535 18 C -0.004038 -0.000001 -0.000209 -0.100675 -0.022788 0.081868 19 H -0.000031 0.000000 0.000000 -0.007559 0.031767 0.100995 20 H 0.000006 0.000000 0.000001 0.001005 0.007453 -0.069118 21 H 0.000024 0.000000 0.000000 0.005052 -0.007105 -0.056908 22 H 0.000007 0.000000 0.000001 0.018942 0.025824 0.306128 23 H 0.000741 0.000001 0.000090 -0.036059 0.369823 0.009547 24 H 0.004949 0.000075 -0.000365 0.007915 0.018712 0.002241 25 H 0.017436 -0.000319 0.000075 -0.002707 0.000930 -0.000340 26 H 0.064858 0.003166 -0.000038 0.000371 0.000280 0.000016 27 H 0.012127 0.000252 0.000017 -0.000858 0.000125 -0.000014 28 H -0.071510 0.000087 0.000010 0.000407 -0.000474 -0.000022 13 14 15 16 17 18 1 C 0.002007 -0.004364 0.002421 -0.000201 -0.000001 0.000083 2 C 0.032101 -0.040063 0.149452 -0.002205 -0.000011 0.002072 3 C -0.031483 0.025512 -0.231152 0.000784 -0.000030 -0.004163 4 C 0.100134 -0.096855 -0.465599 -0.005001 0.000131 -0.005298 5 C -0.176415 0.119596 -0.514108 0.016057 -0.001182 0.023794 6 C 0.112156 -0.024906 1.282486 0.006858 -0.000190 0.005916 7 C -0.046592 0.056886 -0.087591 -0.001133 -0.000112 -0.004038 8 H -0.000014 -0.000130 -0.000447 0.000040 0.000000 -0.000001 9 H -0.001961 -0.001870 0.006802 0.000925 0.000040 -0.000209 10 C -0.820808 0.717923 -0.653214 -0.025823 0.025023 -0.100675 11 C 0.565243 -1.584549 0.382358 -0.018143 -0.000687 -0.022788 12 C -0.336615 1.065529 -1.689343 0.001619 -0.001535 0.081868 13 C 6.234031 -0.324272 0.680019 -0.002440 -0.018084 -0.591706 14 C -0.324272 8.226547 -1.727070 0.013816 0.305988 -0.025923 15 C 0.680019 -1.727070 8.618323 0.362327 0.034741 0.070384 16 H -0.002440 0.013816 0.362327 0.526182 -0.004627 -0.000433 17 H -0.018084 0.305988 0.034741 -0.004627 0.537831 -0.004883 18 C -0.591706 -0.025923 0.070384 -0.000433 -0.004883 6.010651 19 H -0.154792 -0.085367 0.003209 0.000012 0.000044 0.470457 20 H -0.153628 0.076932 0.045185 -0.000027 0.002356 0.452909 21 H 0.093200 -0.003173 -0.003874 0.000013 0.000440 0.327074 22 H -0.007164 0.007127 -0.005037 0.000074 -0.000315 -0.004276 23 H 0.002325 0.002980 -0.021715 -0.000364 0.000075 -0.000405 24 H -0.001151 0.001228 -0.011081 0.000091 0.000001 -0.000216 25 H 0.000028 -0.000025 -0.000593 0.000001 0.000000 -0.000001 26 H -0.000001 0.000000 -0.000251 0.000000 0.000000 0.000000 27 H -0.000005 0.000032 0.000042 0.000000 0.000000 0.000000 28 H 0.000006 -0.000042 0.000238 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 -0.000001 -0.000209 -0.000290 2 C 0.000005 -0.000002 -0.000003 0.000015 -0.000835 0.004244 3 C -0.000028 0.000029 -0.000030 -0.000355 0.001595 0.010788 4 C -0.000513 0.000348 0.000012 -0.000091 0.013515 0.366005 5 C 0.000526 0.000307 -0.000698 -0.001623 0.012140 -0.034671 6 C 0.000251 -0.000267 0.000063 -0.000183 -0.007031 -0.022640 7 C -0.000031 0.000006 0.000024 0.000007 0.000741 0.004949 8 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000075 9 H 0.000000 0.000001 0.000000 0.000001 0.000090 -0.000365 10 C -0.007559 0.001005 0.005052 0.018942 -0.036059 0.007915 11 C 0.031767 0.007453 -0.007105 0.025824 0.369823 0.018712 12 C 0.100995 -0.069118 -0.056908 0.306128 0.009547 0.002241 13 C -0.154792 -0.153628 0.093200 -0.007164 0.002325 -0.001151 14 C -0.085367 0.076932 -0.003173 0.007127 0.002980 0.001228 15 C 0.003209 0.045185 -0.003874 -0.005037 -0.021715 -0.011081 16 H 0.000012 -0.000027 0.000013 0.000074 -0.000364 0.000091 17 H 0.000044 0.002356 0.000440 -0.000315 0.000075 0.000001 18 C 0.470457 0.452909 0.327074 -0.004276 -0.000405 -0.000216 19 H 0.532417 -0.023760 -0.028344 0.001714 -0.000042 0.000000 20 H -0.023760 0.528526 -0.025639 0.000029 0.000020 0.000000 21 H -0.028344 -0.025639 0.517185 0.000690 -0.000004 0.000001 22 H 0.001714 0.000029 0.000690 0.536721 -0.004717 0.000043 23 H -0.000042 0.000020 -0.000004 -0.004717 0.525905 0.000895 24 H 0.000000 0.000000 0.000001 0.000043 0.000895 0.526806 25 H 0.000000 0.000000 0.000000 0.000000 0.000041 -0.004817 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000019 27 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000006 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000033 25 26 27 28 1 C -0.002935 0.473395 0.336320 0.446503 2 C 0.008762 -0.164146 0.080570 -0.086289 3 C 0.301653 -0.059481 -0.066986 0.065911 4 C 0.007023 0.010509 -0.007192 0.015235 5 C 0.017650 -0.002667 0.006669 -0.007073 6 C -0.006390 0.045445 -0.000373 -0.000150 7 C 0.017436 0.064858 0.012127 -0.071510 8 H -0.000319 0.003166 0.000252 0.000087 9 H 0.000075 -0.000038 0.000017 0.000010 10 C -0.002707 0.000371 -0.000858 0.000407 11 C 0.000930 0.000280 0.000125 -0.000474 12 C -0.000340 0.000016 -0.000014 -0.000022 13 C 0.000028 -0.000001 -0.000005 0.000006 14 C -0.000025 0.000000 0.000032 -0.000042 15 C -0.000593 -0.000251 0.000042 0.000238 16 H 0.000001 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 C -0.000001 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000041 0.000000 0.000001 0.000000 24 H -0.004817 0.000019 -0.000006 -0.000033 25 H 0.535741 0.000053 0.000721 0.000936 26 H 0.000053 0.523436 -0.024180 -0.023636 27 H 0.000721 -0.024180 0.518890 -0.034512 28 H 0.000936 -0.023636 -0.034512 0.530877 Mulliken charges: 1 1 C -0.649758 2 C 0.737288 3 C -0.525163 4 C -0.235834 5 C 0.687878 6 C -0.258254 7 C -0.771670 8 H 0.123605 9 H 0.131817 10 C 0.721581 11 C -0.351686 12 C -0.613298 13 C 0.845879 14 C -0.701486 15 C -0.226910 16 H 0.131599 17 H 0.124988 18 C -0.680192 19 H 0.159040 20 H 0.157338 21 H 0.182025 22 H 0.126447 23 H 0.131685 24 H 0.131258 25 H 0.127078 26 H 0.152852 27 H 0.178361 28 H 0.163532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.155013 2 C 0.737288 3 C -0.398085 4 C -0.104576 5 C 0.687878 6 C -0.126437 7 C -0.648065 10 C 0.721581 11 C -0.220000 12 C -0.486851 13 C 0.845879 14 C -0.576498 15 C -0.095311 18 C -0.181790 Electronic spatial extent (au): = 3935.2645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0536 Y= -0.0583 Z= 0.0080 Tot= 0.0796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.6913 YY= -77.3896 ZZ= -88.6360 XY= 0.1461 XZ= 0.1616 YZ= -0.0071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5477 YY= 1.8493 ZZ= -9.3970 XY= 0.1461 XZ= 0.1616 YZ= -0.0071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8035 YYY= 1.3295 ZZZ= 0.4580 XYY= -0.2468 XXY= -0.9907 XXZ= 0.1310 XZZ= -0.1694 YZZ= -1.5600 YYZ= -0.4842 XYZ= 10.4491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4531.9989 YYYY= -533.4384 ZZZZ= -184.4892 XXXY= 3.4511 XXXZ= 2.2831 YYYX= 1.1772 YYYZ= 0.0304 ZZZX= 0.6249 ZZZY= -0.0232 XXYY= -848.1757 XXZZ= -851.2402 YYZZ= -122.8498 XXYZ= -0.2512 YYXZ= -0.0595 ZZXY= -0.5443 N-N= 7.810765123549D+02 E-N=-2.818298216866D+03 KE= 5.395048832933D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001260263 -0.000961556 -0.000279380 2 6 0.002419835 0.000908941 -0.000313313 3 6 -0.002884053 -0.000896889 0.000255931 4 6 0.002309808 0.001086124 -0.000116357 5 6 -0.001588611 -0.001333205 0.000028785 6 6 0.003462828 0.000478337 -0.000107419 7 6 -0.003690021 -0.000266897 0.000375529 8 1 0.000835456 0.000011183 0.000256148 9 1 -0.001508701 -0.000011822 0.000505310 10 6 -0.002295570 0.000050327 0.000417060 11 6 0.000194505 -0.001024886 0.001646818 12 6 -0.000972278 0.000585868 -0.000812116 13 6 0.000662481 -0.001774279 -0.000404167 14 6 0.001034796 0.002207562 0.000043081 15 6 0.002294241 0.000781434 -0.001043843 16 1 -0.000696056 -0.000585481 -0.000461238 17 1 -0.001178431 -0.001129254 0.000761850 18 6 0.002554417 0.000859210 0.015978874 19 1 -0.006240831 -0.021048105 -0.004810608 20 1 0.019025223 0.004588738 -0.005343154 21 1 -0.015397659 0.016335108 -0.005697715 22 1 0.000145741 -0.000028083 0.000137234 23 1 0.000714075 0.000624299 -0.000455917 24 1 -0.000943375 -0.000104204 -0.000304086 25 1 0.001538107 0.000076412 -0.000593292 26 1 0.000154114 -0.000197513 -0.000054518 27 1 -0.000117175 0.000163624 0.000269976 28 1 -0.001093128 0.000605008 0.000120527 ------------------------------------------------------------------- Cartesian Forces: Max 0.021048105 RMS 0.004645986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023059704 RMS 0.003265334 Search for a local minimum. Step number 1 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00698 0.00699 0.01009 0.01566 0.01573 Eigenvalues --- 0.01800 0.01803 0.02155 0.02161 0.02193 Eigenvalues --- 0.02193 0.02197 0.02203 0.02213 0.02215 Eigenvalues --- 0.02220 0.02227 0.02229 0.02238 0.02245 Eigenvalues --- 0.02245 0.07145 0.07241 0.07310 0.07380 Eigenvalues --- 0.15994 0.15995 0.15995 0.15997 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22957 0.22958 0.23997 0.23999 Eigenvalues --- 0.24987 0.24996 0.24996 0.24999 0.30427 Eigenvalues --- 0.30820 0.31278 0.31844 0.31854 0.34387 Eigenvalues --- 0.34460 0.34529 0.34840 0.35290 0.35352 Eigenvalues --- 0.35457 0.35708 0.35720 0.35721 0.35761 Eigenvalues --- 0.35831 0.42611 0.42612 0.42747 0.42872 Eigenvalues --- 0.46413 0.46433 0.46657 0.46770 0.47163 Eigenvalues --- 0.47426 0.47960 0.47990 RFO step: Lambda=-4.94655687D-03 EMin= 6.97925713D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01167531 RMS(Int)= 0.00014336 Iteration 2 RMS(Cart)= 0.00019083 RMS(Int)= 0.00002549 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84412 -0.00006 0.00000 -0.00017 -0.00017 2.84394 R2 2.05936 -0.00008 0.00000 -0.00023 -0.00023 2.05913 R3 2.06446 0.00001 0.00000 0.00004 0.00004 2.06451 R4 2.06561 -0.00115 0.00000 -0.00330 -0.00330 2.06232 R5 2.63688 -0.00088 0.00000 -0.00183 -0.00183 2.63505 R6 2.62386 0.00192 0.00000 0.00408 0.00408 2.62794 R7 2.61723 -0.00007 0.00000 -0.00018 -0.00018 2.61705 R8 2.04541 0.00163 0.00000 0.00449 0.00449 2.04990 R9 2.63695 0.00085 0.00000 0.00172 0.00172 2.63866 R10 2.05107 -0.00097 0.00000 -0.00270 -0.00270 2.04836 R11 2.63648 -0.00099 0.00000 -0.00216 -0.00216 2.63432 R12 2.79982 -0.00004 0.00000 -0.00011 -0.00011 2.79971 R13 2.62284 0.00004 0.00000 0.00013 0.00013 2.62297 R14 2.04347 0.00156 0.00000 0.00429 0.00429 2.04776 R15 2.05207 -0.00085 0.00000 -0.00239 -0.00239 2.04969 R16 2.63468 0.00062 0.00000 0.00131 0.00131 2.63599 R17 2.64038 -0.00167 0.00000 -0.00358 -0.00358 2.63680 R18 2.62181 -0.00079 0.00000 -0.00164 -0.00164 2.62016 R19 2.04520 0.00105 0.00000 0.00290 0.00290 2.04810 R20 2.63188 -0.00035 0.00000 -0.00074 -0.00074 2.63114 R21 2.04939 0.00015 0.00000 0.00041 0.00041 2.04980 R22 2.63325 -0.00053 0.00000 -0.00110 -0.00110 2.63215 R23 2.84431 0.00013 0.00000 0.00040 0.00040 2.84471 R24 2.61822 0.00065 0.00000 0.00135 0.00135 2.61958 R25 2.04458 0.00179 0.00000 0.00493 0.00493 2.04950 R26 2.04522 0.00102 0.00000 0.00281 0.00281 2.04803 R27 2.13058 -0.02230 0.00000 -0.07121 -0.07121 2.05937 R28 2.12185 -0.02016 0.00000 -0.06345 -0.06345 2.05840 R29 2.13819 -0.02306 0.00000 -0.07457 -0.07457 2.06362 A1 1.94222 0.00003 0.00000 -0.00043 -0.00043 1.94180 A2 1.93646 -0.00045 0.00000 -0.00239 -0.00239 1.93408 A3 1.93454 0.00052 0.00000 0.00341 0.00341 1.93794 A4 1.88304 0.00012 0.00000 0.00021 0.00020 1.88324 A5 1.89269 -0.00041 0.00000 -0.00312 -0.00311 1.88958 A6 1.87247 0.00018 0.00000 0.00230 0.00230 1.87478 A7 2.10581 -0.00014 0.00000 -0.00066 -0.00067 2.10514 A8 2.11966 0.00008 0.00000 0.00019 0.00019 2.11985 A9 2.05758 0.00006 0.00000 0.00054 0.00053 2.05812 A10 2.11175 0.00037 0.00000 0.00171 0.00170 2.11344 A11 2.08162 0.00008 0.00000 0.00080 0.00079 2.08242 A12 2.08968 -0.00045 0.00000 -0.00240 -0.00240 2.08728 A13 2.11288 -0.00031 0.00000 -0.00165 -0.00166 2.11122 A14 2.08573 0.00035 0.00000 0.00195 0.00194 2.08767 A15 2.08444 -0.00005 0.00000 -0.00044 -0.00045 2.08399 A16 2.05885 0.00008 0.00000 0.00009 0.00008 2.05893 A17 2.11045 0.00002 0.00000 0.00020 0.00019 2.11064 A18 2.11384 -0.00009 0.00000 -0.00022 -0.00023 2.11361 A19 2.10661 0.00061 0.00000 0.00275 0.00275 2.10935 A20 2.08425 0.00002 0.00000 0.00062 0.00062 2.08486 A21 2.09199 -0.00063 0.00000 -0.00328 -0.00328 2.08871 A22 2.11865 -0.00082 0.00000 -0.00334 -0.00334 2.11531 A23 2.08323 0.00022 0.00000 0.00053 0.00053 2.08377 A24 2.08129 0.00060 0.00000 0.00281 0.00281 2.08410 A25 2.11073 0.00016 0.00000 0.00070 0.00069 2.11142 A26 2.11317 -0.00008 0.00000 -0.00023 -0.00024 2.11292 A27 2.05916 -0.00008 0.00000 -0.00031 -0.00033 2.05883 A28 2.11054 0.00006 0.00000 0.00017 0.00016 2.11071 A29 2.08400 0.00006 0.00000 0.00042 0.00042 2.08442 A30 2.08838 -0.00012 0.00000 -0.00068 -0.00068 2.08770 A31 2.11380 0.00009 0.00000 0.00035 0.00034 2.11414 A32 2.08540 0.00003 0.00000 0.00034 0.00033 2.08574 A33 2.08380 -0.00012 0.00000 -0.00055 -0.00056 2.08324 A34 2.05849 -0.00014 0.00000 -0.00049 -0.00051 2.05799 A35 2.11110 -0.00015 0.00000 -0.00051 -0.00052 2.11058 A36 2.11317 0.00030 0.00000 0.00125 0.00124 2.11442 A37 2.11447 0.00003 0.00000 0.00014 0.00012 2.11459 A38 2.08095 0.00017 0.00000 0.00104 0.00103 2.08199 A39 2.08775 -0.00019 0.00000 -0.00115 -0.00116 2.08659 A40 2.10985 0.00005 0.00000 0.00026 0.00025 2.11010 A41 2.08389 0.00001 0.00000 0.00011 0.00011 2.08400 A42 2.08915 -0.00006 0.00000 -0.00028 -0.00028 2.08887 A43 1.92097 0.00321 0.00000 0.01980 0.01966 1.94063 A44 1.92917 0.00228 0.00000 0.01421 0.01409 1.94325 A45 1.92260 0.00197 0.00000 0.01124 0.01116 1.93376 A46 1.90412 -0.00260 0.00000 -0.01441 -0.01457 1.88955 A47 1.89319 -0.00277 0.00000 -0.01747 -0.01756 1.87563 A48 1.89313 -0.00232 0.00000 -0.01471 -0.01478 1.87835 D1 2.93159 -0.00005 0.00000 -0.00223 -0.00223 2.92936 D2 -0.22824 0.00004 0.00000 0.00222 0.00222 -0.22603 D3 -1.25472 -0.00018 0.00000 -0.00386 -0.00386 -1.25858 D4 1.86863 -0.00008 0.00000 0.00059 0.00059 1.86922 D5 0.82380 0.00009 0.00000 -0.00031 -0.00031 0.82349 D6 -2.33604 0.00019 0.00000 0.00414 0.00414 -2.33190 D7 3.12667 -0.00007 0.00000 -0.00212 -0.00213 3.12454 D8 -0.03239 0.00012 0.00000 0.00516 0.00516 -0.02723 D9 0.00269 -0.00016 0.00000 -0.00641 -0.00642 -0.00373 D10 3.12681 0.00003 0.00000 0.00087 0.00087 3.12768 D11 -3.12281 -0.00004 0.00000 -0.00197 -0.00198 -3.12479 D12 0.01325 -0.00005 0.00000 -0.00274 -0.00274 0.01051 D13 0.00103 0.00006 0.00000 0.00235 0.00235 0.00337 D14 3.13708 0.00004 0.00000 0.00158 0.00158 3.13866 D15 -0.00932 0.00028 0.00000 0.01080 0.01080 0.00148 D16 3.11420 0.00004 0.00000 0.00174 0.00173 3.11593 D17 -3.13337 0.00009 0.00000 0.00346 0.00346 -3.12991 D18 -0.00985 -0.00016 0.00000 -0.00561 -0.00561 -0.01545 D19 0.01183 -0.00027 0.00000 -0.01062 -0.01061 0.00122 D20 -3.13940 -0.00009 0.00000 -0.00264 -0.00263 3.14115 D21 -3.11170 -0.00004 0.00000 -0.00159 -0.00159 -3.11329 D22 0.02025 0.00015 0.00000 0.00639 0.00639 0.02664 D23 -0.00810 0.00016 0.00000 0.00651 0.00652 -0.00158 D24 -3.12153 0.00008 0.00000 0.00303 0.00302 -3.11850 D25 -3.14003 -0.00003 0.00000 -0.00149 -0.00148 -3.14151 D26 0.02972 -0.00011 0.00000 -0.00497 -0.00497 0.02475 D27 0.70029 -0.00025 0.00000 -0.01096 -0.01096 0.68933 D28 -2.45880 0.00002 0.00000 0.00038 0.00038 -2.45842 D29 -2.45125 -0.00005 0.00000 -0.00273 -0.00273 -2.45397 D30 0.67285 0.00021 0.00000 0.00861 0.00861 0.68146 D31 0.00180 -0.00006 0.00000 -0.00255 -0.00254 -0.00074 D32 -3.13426 -0.00004 0.00000 -0.00177 -0.00177 -3.13603 D33 3.11511 0.00004 0.00000 0.00102 0.00102 3.11612 D34 -0.02095 0.00006 0.00000 0.00179 0.00179 -0.01916 D35 3.13423 0.00005 0.00000 0.00257 0.00257 3.13680 D36 0.01703 0.00016 0.00000 0.00712 0.00713 0.02415 D37 0.00960 -0.00021 0.00000 -0.00842 -0.00842 0.00118 D38 -3.10760 -0.00009 0.00000 -0.00387 -0.00387 -3.11146 D39 -3.13417 -0.00005 0.00000 -0.00279 -0.00279 -3.13696 D40 0.03367 -0.00015 0.00000 -0.00661 -0.00661 0.02706 D41 -0.00957 0.00021 0.00000 0.00822 0.00822 -0.00135 D42 -3.12492 0.00011 0.00000 0.00441 0.00441 -3.12051 D43 -0.00771 0.00024 0.00000 0.00953 0.00953 0.00182 D44 -3.12914 0.00003 0.00000 0.00143 0.00143 -3.12771 D45 3.10943 0.00012 0.00000 0.00498 0.00499 3.11442 D46 -0.01200 -0.00009 0.00000 -0.00312 -0.00312 -0.01512 D47 0.00531 -0.00024 0.00000 -0.00987 -0.00988 -0.00456 D48 3.11613 -0.00004 0.00000 -0.00029 -0.00030 3.11584 D49 3.12676 -0.00003 0.00000 -0.00177 -0.00177 3.12499 D50 -0.04560 0.00018 0.00000 0.00781 0.00781 -0.03779 D51 -0.00528 0.00024 0.00000 0.00969 0.00968 0.00440 D52 3.14008 0.00001 0.00000 0.00107 0.00106 3.14114 D53 -3.11607 0.00004 0.00000 0.00012 0.00012 -3.11595 D54 0.02929 -0.00019 0.00000 -0.00850 -0.00851 0.02079 D55 0.61521 -0.00028 0.00000 -0.00863 -0.00865 0.60655 D56 2.71973 0.00004 0.00000 -0.00454 -0.00451 2.71523 D57 -1.47156 -0.00012 0.00000 -0.00655 -0.00657 -1.47813 D58 -2.55813 -0.00008 0.00000 0.00123 0.00120 -2.55692 D59 -0.45360 0.00024 0.00000 0.00531 0.00535 -0.44825 D60 1.63829 0.00009 0.00000 0.00330 0.00329 1.64158 D61 0.00763 -0.00023 0.00000 -0.00912 -0.00912 -0.00149 D62 3.12290 -0.00013 0.00000 -0.00529 -0.00529 3.11761 D63 -3.13774 0.00000 0.00000 -0.00046 -0.00047 -3.13822 D64 -0.02247 0.00010 0.00000 0.00336 0.00336 -0.01912 Item Value Threshold Converged? Maximum Force 0.023060 0.000450 NO RMS Force 0.003265 0.000300 NO Maximum Displacement 0.081747 0.001800 NO RMS Displacement 0.011634 0.001200 NO Predicted change in Energy=-2.518194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003095 -0.003681 -0.000096 2 6 0 0.000232 0.000626 1.504843 3 6 0 1.198907 -0.000987 2.217274 4 6 0 1.207919 0.023161 3.601919 5 6 0 0.015348 0.048127 4.327772 6 6 0 -1.183314 0.046486 3.616080 7 6 0 -1.187227 0.022668 2.228274 8 1 0 -2.133493 0.027173 1.698163 9 1 0 -2.122782 0.087324 4.154575 10 6 0 0.025836 0.073388 5.809062 11 6 0 0.961737 0.836336 6.507462 12 6 0 0.967212 0.863800 7.893710 13 6 0 0.041989 0.130539 8.631881 14 6 0 -0.894505 -0.628470 7.934045 15 6 0 -0.903936 -0.658848 6.548190 16 1 0 -1.629180 -1.275173 6.029805 17 1 0 -1.625363 -1.208598 8.486806 18 6 0 0.072798 0.137677 10.136903 19 1 0 0.380590 1.110360 10.519990 20 1 0 -0.904769 -0.099907 10.554514 21 1 0 0.781965 -0.602333 10.513694 22 1 0 1.697255 1.475312 8.413022 23 1 0 1.676986 1.436404 5.957031 24 1 0 2.153077 -0.002850 4.131959 25 1 0 2.138439 -0.031148 1.675909 26 1 0 -0.989524 -0.215703 -0.396427 27 1 0 0.320469 0.966066 -0.390477 28 1 0 0.693871 -0.754062 -0.388374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504948 0.000000 3 C 2.519267 1.394411 0.000000 4 C 3.798267 2.420071 1.384884 0.000000 5 C 4.328195 2.823368 2.420211 1.396321 0.000000 6 C 3.806155 2.420786 2.762949 2.391389 1.394022 7 C 2.526499 1.390646 2.386276 2.761091 2.419653 8 H 2.729478 2.142630 3.372708 3.845691 3.395997 9 H 4.667861 3.396437 3.846368 3.376850 2.145491 10 C 5.809714 4.304910 3.779228 2.504262 1.481543 11 C 6.631209 5.162276 4.377564 3.027217 2.503593 12 C 7.999639 6.519029 5.746604 4.379964 3.779853 13 C 8.633109 7.128344 6.519428 5.164441 4.304981 14 C 8.009160 6.521576 6.120259 4.859231 3.780320 15 C 6.643192 5.166021 4.859173 3.688575 2.505026 16 H 6.375007 4.975733 4.914978 3.953408 2.711551 17 H 8.725320 7.269978 6.981537 5.779865 4.644228 18 C 10.138224 8.633452 8.000491 6.633825 5.810105 19 H 10.585641 9.091152 8.416639 7.051679 6.293275 20 H 10.594021 9.095366 8.599117 7.267543 6.296098 21 H 10.559584 9.062784 8.328628 6.953080 6.267092 22 H 8.708511 7.264814 6.388670 5.049248 4.642730 23 H 6.353198 4.969400 4.034902 2.786366 2.709768 24 H 4.657929 3.396541 2.139267 1.083947 2.147284 25 H 2.714671 2.145274 1.084761 2.139703 3.397966 26 H 1.089644 2.154355 3.415665 4.568652 4.837089 27 H 1.092489 2.151015 2.916712 4.197125 4.816387 28 H 1.091330 2.152896 2.758911 4.097653 4.831763 6 7 8 9 10 6 C 0.000000 7 C 1.388016 0.000000 8 H 2.140472 1.084647 0.000000 9 H 1.083625 2.142446 2.457171 0.000000 10 C 2.504384 3.781023 4.643741 2.711841 0.000000 11 C 3.685810 4.857113 5.776205 3.951121 1.394906 12 C 4.857045 6.119336 6.978475 4.912445 2.420061 13 C 5.163980 6.521410 7.267727 4.973367 2.823444 14 C 4.379931 5.750259 6.391493 4.037997 2.419749 15 C 3.028666 4.382510 5.050267 2.787786 1.395333 16 H 2.787767 4.041206 4.551215 2.369921 2.146258 17 H 5.049219 6.393528 6.918887 4.549183 3.397096 18 C 6.641330 8.009200 8.723087 6.372704 4.328573 19 H 7.158323 8.508446 9.236803 6.916067 4.836734 20 H 6.945566 8.331931 8.942084 6.517502 4.838943 21 H 7.201414 8.539117 9.306437 7.025068 4.812681 22 H 5.774935 6.977214 7.865181 5.886728 3.397005 23 H 3.948828 4.909785 5.885885 4.416685 2.146161 24 H 3.376399 3.844775 4.929396 4.276869 2.709915 25 H 3.847640 3.371655 4.272388 4.931108 4.642949 26 H 4.025731 2.642909 2.398951 4.699757 6.294651 27 H 4.377155 3.165597 3.356466 5.234420 6.270404 28 H 4.494481 3.314919 3.599716 5.411086 6.288017 11 12 13 14 15 11 C 0.000000 12 C 1.386531 0.000000 13 C 2.420174 1.392338 0.000000 14 C 2.761599 2.386313 1.392872 0.000000 15 C 2.391227 2.762259 2.420677 1.386220 0.000000 16 H 3.376311 3.845855 3.397004 2.141052 1.083771 17 H 3.846121 3.371653 2.143455 1.084549 2.140307 18 C 3.801470 2.521735 1.505354 2.524923 3.803593 19 H 4.063643 2.702270 2.153985 3.366973 4.533794 20 H 4.554012 3.393070 2.155452 2.673265 4.045126 21 H 4.260515 3.008019 2.150787 3.076658 4.309371 22 H 2.140196 1.084709 2.143879 3.372319 3.846873 23 H 1.083807 2.140649 3.396074 3.845108 3.376493 24 H 2.786851 4.038332 4.972301 4.912740 3.951434 25 H 5.047877 6.390129 7.266828 6.979957 5.778337 26 H 7.251061 8.586065 9.093638 8.341233 6.959268 27 H 6.928897 8.310023 9.065241 8.562498 7.230810 28 H 7.081926 8.443051 9.086940 8.473569 7.118847 16 17 18 19 20 16 H 0.000000 17 H 2.457906 0.000000 18 C 4.664882 2.723789 0.000000 19 H 5.467331 3.679028 1.089772 0.000000 20 H 4.730647 2.454357 1.089257 1.765810 0.000000 21 H 5.135329 3.204850 1.092019 1.759107 1.760445 22 H 4.930524 4.271839 2.720274 2.511196 3.719923 23 H 4.276527 4.929636 4.661699 4.754738 5.492045 24 H 4.418833 5.890257 6.356623 6.722193 7.114004 25 H 5.890582 7.870255 8.711130 9.089050 9.385919 26 H 6.544318 8.961136 10.592660 11.081688 10.951882 27 H 7.074199 9.344601 10.562826 10.911586 11.064824 28 H 6.845520 9.184458 10.581228 11.070981 11.078374 21 22 23 24 25 21 H 0.000000 22 H 3.093087 0.000000 23 H 5.071557 2.456383 0.000000 24 H 6.554836 4.551949 2.372552 0.000000 25 H 8.959504 6.917569 4.549138 2.456256 0.000000 26 H 11.059765 9.364012 7.085631 5.516115 3.756700 27 H 11.026051 8.925047 6.507858 4.974905 2.927354 28 H 10.903480 9.134630 6.784455 4.809055 2.621192 26 27 28 26 H 0.000000 27 H 1.764283 0.000000 28 H 1.767403 1.760192 0.000000 Stoichiometry C14H14 Framework group C1[X(C14H14)] Deg. of freedom 78 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 -5.068973 -0.013915 -0.009172 2 6 0 -3.564203 0.004054 0.005425 3 6 0 -2.844456 -1.120338 0.408028 4 6 0 -1.459573 -1.121408 0.406189 5 6 0 -0.740836 0.005518 0.002247 6 6 0 -1.459896 1.130969 -0.397267 7 6 0 -2.847902 1.127076 -0.394115 8 1 0 -3.383742 2.014003 -0.714574 9 1 0 -0.926665 2.011437 -0.735918 10 6 0 0.740705 0.003760 0.001099 11 6 0 1.456970 -1.122258 -0.404869 12 6 0 2.843487 -1.121051 -0.410975 13 6 0 3.564122 0.001089 -0.010860 14 6 0 2.848480 1.126388 0.391198 15 6 0 1.462285 1.129875 0.398771 16 1 0 0.929652 2.010899 0.737382 17 1 0 3.387379 2.012756 0.707721 18 6 0 5.069229 -0.013687 0.012068 19 1 0 5.469667 -0.618130 -0.801505 20 1 0 5.476922 0.992416 -0.077507 21 1 0 5.438582 -0.437929 0.948071 22 1 0 3.377000 -2.005027 -0.743458 23 1 0 0.920622 -2.000364 -0.745306 24 1 0 -0.924153 -2.000261 0.746608 25 1 0 -3.380386 -2.004388 0.736573 26 1 0 -5.474789 0.989046 -0.138425 27 1 0 -5.441877 -0.635021 -0.826915 28 1 0 -5.464857 -0.425862 0.920655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8066606 0.3010581 0.2787742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 781.4706197109 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.06D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 9.46D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-13362/124592/Gau-31477.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000004 -0.000065 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -541.847012187 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192843 -0.000043034 -0.000012868 2 6 0.000573037 0.000053861 0.000024365 3 6 -0.000631212 -0.000051021 -0.000119632 4 6 0.000438379 0.000040004 -0.000007329 5 6 -0.000269870 -0.000075239 -0.000026274 6 6 0.000651299 0.000058839 0.000010686 7 6 -0.000674257 -0.000067433 0.000108354 8 1 0.000139916 0.000037021 -0.000028006 9 1 -0.000120314 -0.000036147 -0.000023917 10 6 -0.000475050 -0.000203206 0.000043723 11 6 0.000258008 0.000147939 0.000367866 12 6 0.000082997 0.000188815 -0.000351909 13 6 -0.000407285 -0.000493489 0.000152501 14 6 0.000209693 0.000272945 0.000692033 15 6 0.000306378 0.000180798 -0.000506037 16 1 -0.000066049 0.000001226 0.000048166 17 1 -0.000006390 -0.000083182 -0.000062157 18 6 0.000146686 0.000082959 -0.000397255 19 1 0.000120880 0.000528814 0.000025194 20 1 -0.000613814 -0.000072134 0.000001328 21 1 0.000351792 -0.000468283 0.000037841 22 1 0.000036115 -0.000049005 0.000001056 23 1 -0.000020767 0.000040874 -0.000008573 24 1 -0.000083032 -0.000031956 0.000019671 25 1 0.000079518 0.000038195 0.000012900 26 1 -0.000046393 -0.000026506 -0.000056351 27 1 -0.000060010 0.000040637 0.000038688 28 1 -0.000113097 -0.000012293 0.000015937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692033 RMS 0.000252159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566300 RMS 0.000131675 Search for a local minimum. Step number 2 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.49D-03 DEPred=-2.52D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0413D-01 Trust test= 9.88D-01 RLast= 1.35D-01 DXMaxT set to 4.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00698 0.00699 0.01009 0.01565 0.01573 Eigenvalues --- 0.01800 0.01804 0.02155 0.02161 0.02193 Eigenvalues --- 0.02194 0.02197 0.02202 0.02213 0.02215 Eigenvalues --- 0.02220 0.02228 0.02229 0.02238 0.02245 Eigenvalues --- 0.02245 0.07127 0.07147 0.07226 0.07234 Eigenvalues --- 0.15982 0.15994 0.15994 0.15996 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16121 0.21968 Eigenvalues --- 0.22001 0.22958 0.22959 0.23999 0.24000 Eigenvalues --- 0.24994 0.24998 0.24999 0.25000 0.30566 Eigenvalues --- 0.31014 0.31701 0.31854 0.32234 0.34387 Eigenvalues --- 0.34457 0.34529 0.34841 0.35287 0.35350 Eigenvalues --- 0.35457 0.35702 0.35719 0.35721 0.35759 Eigenvalues --- 0.35826 0.42607 0.42611 0.42746 0.42880 Eigenvalues --- 0.46392 0.46428 0.46658 0.46764 0.47160 Eigenvalues --- 0.47415 0.47961 0.47990 RFO step: Lambda=-7.55827268D-06 EMin= 6.97861347D-03 Quartic linear search produced a step of -0.02152. Iteration 1 RMS(Cart)= 0.00219577 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84394 0.00001 0.00000 0.00004 0.00004 2.84398 R2 2.05913 0.00007 0.00000 0.00019 0.00019 2.05932 R3 2.06451 0.00000 0.00000 0.00001 0.00001 2.06452 R4 2.06232 -0.00007 0.00007 -0.00028 -0.00021 2.06211 R5 2.63505 -0.00029 0.00004 -0.00066 -0.00062 2.63443 R6 2.62794 0.00022 -0.00009 0.00055 0.00046 2.62840 R7 2.61705 0.00006 0.00000 0.00011 0.00012 2.61717 R8 2.04990 0.00006 -0.00010 0.00028 0.00018 2.05008 R9 2.63866 0.00012 -0.00004 0.00029 0.00025 2.63892 R10 2.04836 -0.00006 0.00006 -0.00024 -0.00018 2.04818 R11 2.63432 -0.00021 0.00005 -0.00049 -0.00045 2.63387 R12 2.79971 0.00004 0.00000 0.00012 0.00013 2.79984 R13 2.62297 -0.00004 0.00000 -0.00008 -0.00008 2.62289 R14 2.04776 0.00009 -0.00009 0.00035 0.00026 2.04802 R15 2.04969 -0.00011 0.00005 -0.00036 -0.00031 2.04938 R16 2.63599 0.00028 -0.00003 0.00064 0.00061 2.63660 R17 2.63680 -0.00028 0.00008 -0.00067 -0.00059 2.63621 R18 2.62016 -0.00023 0.00004 -0.00050 -0.00046 2.61970 R19 2.04810 0.00001 -0.00006 0.00011 0.00005 2.04814 R20 2.63114 0.00027 0.00002 0.00053 0.00055 2.63169 R21 2.04980 0.00000 -0.00001 0.00000 -0.00001 2.04980 R22 2.63215 -0.00045 0.00002 -0.00097 -0.00095 2.63120 R23 2.84471 -0.00033 -0.00001 -0.00101 -0.00102 2.84369 R24 2.61958 0.00032 -0.00003 0.00068 0.00065 2.62023 R25 2.04950 0.00002 -0.00011 0.00017 0.00006 2.04956 R26 2.04803 0.00002 -0.00006 0.00012 0.00006 2.04809 R27 2.05937 0.00052 0.00153 -0.00013 0.00140 2.06077 R28 2.05840 0.00057 0.00137 0.00020 0.00157 2.05996 R29 2.06362 0.00056 0.00160 -0.00005 0.00155 2.06517 A1 1.94180 0.00003 0.00001 0.00000 0.00001 1.94181 A2 1.93408 -0.00006 0.00005 -0.00033 -0.00028 1.93379 A3 1.93794 0.00003 -0.00007 0.00034 0.00027 1.93821 A4 1.88324 -0.00001 0.00000 -0.00025 -0.00025 1.88299 A5 1.88958 -0.00006 0.00007 -0.00060 -0.00054 1.88904 A6 1.87478 0.00007 -0.00005 0.00085 0.00080 1.87557 A7 2.10514 0.00006 0.00001 0.00021 0.00022 2.10536 A8 2.11985 -0.00004 0.00000 -0.00017 -0.00017 2.11968 A9 2.05812 -0.00001 -0.00001 -0.00004 -0.00005 2.05807 A10 2.11344 0.00019 -0.00004 0.00088 0.00085 2.11429 A11 2.08242 -0.00004 -0.00002 -0.00008 -0.00009 2.08232 A12 2.08728 -0.00015 0.00005 -0.00080 -0.00074 2.08654 A13 2.11122 -0.00016 0.00004 -0.00077 -0.00073 2.11048 A14 2.08767 0.00014 -0.00004 0.00076 0.00072 2.08839 A15 2.08399 0.00002 0.00001 -0.00001 0.00000 2.08398 A16 2.05893 -0.00004 0.00000 -0.00017 -0.00018 2.05875 A17 2.11064 0.00009 0.00000 0.00035 0.00035 2.11099 A18 2.11361 -0.00005 0.00000 -0.00018 -0.00017 2.11344 A19 2.10935 0.00022 -0.00006 0.00104 0.00098 2.11034 A20 2.08486 -0.00003 -0.00001 0.00005 0.00004 2.08490 A21 2.08871 -0.00019 0.00007 -0.00107 -0.00100 2.08771 A22 2.11531 -0.00019 0.00007 -0.00095 -0.00087 2.11443 A23 2.08377 0.00000 -0.00001 -0.00013 -0.00014 2.08362 A24 2.08410 0.00019 -0.00006 0.00107 0.00101 2.08511 A25 2.11142 0.00004 -0.00001 0.00017 0.00016 2.11158 A26 2.11292 -0.00002 0.00001 -0.00009 -0.00009 2.11284 A27 2.05883 -0.00002 0.00001 -0.00007 -0.00006 2.05877 A28 2.11071 -0.00006 0.00000 -0.00024 -0.00024 2.11047 A29 2.08442 0.00003 -0.00001 0.00011 0.00010 2.08452 A30 2.08770 0.00003 0.00001 0.00011 0.00013 2.08783 A31 2.11414 0.00002 -0.00001 0.00012 0.00011 2.11426 A32 2.08574 -0.00001 -0.00001 -0.00004 -0.00005 2.08569 A33 2.08324 -0.00001 0.00001 -0.00007 -0.00006 2.08318 A34 2.05799 0.00005 0.00001 0.00018 0.00019 2.05818 A35 2.11058 -0.00003 0.00001 -0.00009 -0.00008 2.11050 A36 2.11442 -0.00003 -0.00003 -0.00004 -0.00007 2.11435 A37 2.11459 -0.00006 0.00000 -0.00030 -0.00030 2.11429 A38 2.08199 0.00011 -0.00002 0.00069 0.00067 2.08266 A39 2.08659 -0.00006 0.00002 -0.00040 -0.00037 2.08622 A40 2.11010 0.00007 -0.00001 0.00030 0.00030 2.11040 A41 2.08400 0.00004 0.00000 0.00028 0.00028 2.08428 A42 2.08887 -0.00010 0.00001 -0.00057 -0.00057 2.08830 A43 1.94063 -0.00015 -0.00042 -0.00035 -0.00077 1.93986 A44 1.94325 -0.00028 -0.00030 -0.00155 -0.00185 1.94140 A45 1.93376 -0.00012 -0.00024 -0.00028 -0.00052 1.93323 A46 1.88955 0.00017 0.00031 0.00030 0.00061 1.89016 A47 1.87563 0.00021 0.00038 0.00119 0.00157 1.87720 A48 1.87835 0.00021 0.00032 0.00083 0.00115 1.87950 D1 2.92936 0.00000 0.00005 -0.00022 -0.00017 2.92919 D2 -0.22603 0.00000 -0.00005 0.00039 0.00034 -0.22569 D3 -1.25858 -0.00004 0.00008 -0.00075 -0.00067 -1.25925 D4 1.86922 -0.00003 -0.00001 -0.00014 -0.00016 1.86906 D5 0.82349 0.00003 0.00001 0.00031 0.00032 0.82380 D6 -2.33190 0.00004 -0.00009 0.00092 0.00083 -2.33107 D7 3.12454 0.00000 0.00005 0.00009 0.00014 3.12468 D8 -0.02723 0.00002 -0.00011 0.00115 0.00104 -0.02619 D9 -0.00373 0.00000 0.00014 -0.00049 -0.00036 -0.00409 D10 3.12768 0.00001 -0.00002 0.00057 0.00055 3.12822 D11 -3.12479 0.00000 0.00004 0.00002 0.00006 -3.12472 D12 0.01051 -0.00002 0.00006 -0.00092 -0.00086 0.00965 D13 0.00337 0.00001 -0.00005 0.00061 0.00056 0.00393 D14 3.13866 -0.00001 -0.00003 -0.00032 -0.00035 3.13831 D15 0.00148 0.00000 -0.00023 0.00048 0.00024 0.00172 D16 3.11593 -0.00001 -0.00004 -0.00038 -0.00042 3.11552 D17 -3.12991 -0.00002 -0.00007 -0.00059 -0.00066 -3.13057 D18 -0.01545 -0.00003 0.00012 -0.00145 -0.00133 -0.01678 D19 0.00122 0.00000 0.00023 -0.00055 -0.00032 0.00090 D20 3.14115 0.00000 0.00006 0.00001 0.00007 3.14122 D21 -3.11329 0.00001 0.00003 0.00029 0.00033 -3.11296 D22 0.02664 0.00001 -0.00014 0.00086 0.00072 0.02736 D23 -0.00158 0.00001 -0.00014 0.00067 0.00053 -0.00105 D24 -3.11850 -0.00001 -0.00007 -0.00054 -0.00061 -3.11911 D25 -3.14151 0.00000 0.00003 0.00010 0.00014 -3.14137 D26 0.02475 -0.00002 0.00011 -0.00111 -0.00100 0.02375 D27 0.68933 -0.00003 0.00024 -0.00322 -0.00298 0.68635 D28 -2.45842 -0.00001 -0.00001 -0.00114 -0.00115 -2.45957 D29 -2.45397 -0.00003 0.00006 -0.00264 -0.00258 -2.45655 D30 0.68146 0.00000 -0.00019 -0.00056 -0.00074 0.68071 D31 -0.00074 -0.00001 0.00005 -0.00072 -0.00067 -0.00141 D32 -3.13603 0.00001 0.00004 0.00022 0.00025 -3.13578 D33 3.11612 0.00001 -0.00002 0.00051 0.00049 3.11661 D34 -0.01916 0.00003 -0.00004 0.00145 0.00141 -0.01776 D35 3.13680 0.00003 -0.00006 0.00170 0.00165 3.13845 D36 0.02415 0.00004 -0.00015 0.00224 0.00208 0.02624 D37 0.00118 0.00000 0.00018 -0.00031 -0.00013 0.00105 D38 -3.11146 0.00001 0.00008 0.00022 0.00031 -3.11116 D39 -3.13696 -0.00002 0.00006 -0.00127 -0.00121 -3.13817 D40 0.02706 -0.00003 0.00014 -0.00211 -0.00196 0.02510 D41 -0.00135 0.00001 -0.00018 0.00074 0.00057 -0.00078 D42 -3.12051 -0.00001 -0.00009 -0.00009 -0.00018 -3.12070 D43 0.00182 -0.00001 -0.00021 0.00031 0.00010 0.00193 D44 -3.12771 -0.00002 -0.00003 -0.00062 -0.00065 -3.12837 D45 3.11442 -0.00001 -0.00011 -0.00023 -0.00034 3.11408 D46 -0.01512 -0.00002 0.00007 -0.00116 -0.00109 -0.01621 D47 -0.00456 0.00000 0.00021 -0.00070 -0.00049 -0.00505 D48 3.11584 0.00004 0.00001 0.00207 0.00207 3.11791 D49 3.12499 0.00001 0.00004 0.00023 0.00027 3.12526 D50 -0.03779 0.00005 -0.00017 0.00299 0.00283 -0.03497 D51 0.00440 0.00001 -0.00021 0.00113 0.00092 0.00532 D52 3.14114 -0.00002 -0.00002 -0.00051 -0.00053 3.14061 D53 -3.11595 -0.00003 0.00000 -0.00164 -0.00164 -3.11759 D54 0.02079 -0.00005 0.00018 -0.00328 -0.00309 0.01769 D55 0.60655 0.00000 0.00019 -0.00528 -0.00509 0.60146 D56 2.71523 -0.00007 0.00010 -0.00620 -0.00610 2.70912 D57 -1.47813 -0.00008 0.00014 -0.00636 -0.00622 -1.48435 D58 -2.55692 0.00004 -0.00003 -0.00242 -0.00244 -2.55937 D59 -0.44825 -0.00004 -0.00012 -0.00334 -0.00346 -0.45171 D60 1.64158 -0.00004 -0.00007 -0.00350 -0.00357 1.63801 D61 -0.00149 -0.00001 0.00020 -0.00118 -0.00099 -0.00248 D62 3.11761 0.00000 0.00011 -0.00034 -0.00022 3.11739 D63 -3.13822 0.00001 0.00001 0.00046 0.00047 -3.13775 D64 -0.01912 0.00003 -0.00007 0.00130 0.00123 -0.01788 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.009599 0.001800 NO RMS Displacement 0.002197 0.001200 NO Predicted change in Energy=-5.008422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002834 -0.004448 -0.000043 2 6 0 0.000145 0.000563 1.504919 3 6 0 1.198463 0.000544 2.217308 4 6 0 1.208474 0.025177 3.602000 5 6 0 0.015763 0.048771 4.327929 6 6 0 -1.182572 0.045641 3.616156 7 6 0 -1.187592 0.021096 2.228409 8 1 0 -2.133612 0.024677 1.698182 9 1 0 -2.122330 0.084822 4.154547 10 6 0 0.025718 0.074658 5.809279 11 6 0 0.962678 0.836542 6.508064 12 6 0 0.968451 0.862719 7.894092 13 6 0 0.042776 0.129276 8.632064 14 6 0 -0.894555 -0.627874 7.934334 15 6 0 -0.903970 -0.657384 6.548115 16 1 0 -1.630151 -1.272758 6.029840 17 1 0 -1.625549 -1.208565 8.486387 18 6 0 0.072462 0.137292 10.136563 19 1 0 0.384759 1.109744 10.518701 20 1 0 -0.908244 -0.094828 10.552041 21 1 0 0.777720 -0.607240 10.514167 22 1 0 1.699462 1.472744 8.413783 23 1 0 1.677959 1.436866 5.957907 24 1 0 2.153573 0.000028 4.131990 25 1 0 2.138131 -0.027904 1.675895 26 1 0 -0.989661 -0.217889 -0.396203 27 1 0 0.318528 0.965771 -0.390633 28 1 0 0.693973 -0.754355 -0.388283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504972 0.000000 3 C 2.519166 1.394083 0.000000 4 C 3.798573 2.420416 1.384947 0.000000 5 C 4.328318 2.823465 2.419881 1.396456 0.000000 6 C 3.805863 2.420366 2.761908 2.391175 1.393785 7 C 2.526611 1.390891 2.386170 2.761866 2.420085 8 H 2.729326 2.142627 3.372359 3.846305 3.396463 9 H 4.667430 3.395957 3.845473 3.376850 2.145414 10 C 5.809905 4.305074 3.779296 2.504684 1.481610 11 C 6.632045 5.163022 4.377793 3.027200 2.504041 12 C 8.000109 6.519391 5.746488 4.379628 3.779900 13 C 8.633235 7.128435 6.519300 5.164420 4.304973 14 C 8.009263 6.521718 6.120459 4.859869 3.780567 15 C 6.642815 5.165670 4.858908 3.688890 2.504754 16 H 6.374538 4.975351 4.915054 3.954344 2.711453 17 H 8.724736 7.269510 6.981285 5.780229 4.644091 18 C 10.137836 8.633031 8.000074 6.633522 5.809586 19 H 10.584482 9.089912 8.414604 7.049507 6.291859 20 H 10.591728 9.093112 8.597388 7.266221 6.293964 21 H 10.559943 9.063145 8.329723 6.954391 6.267413 22 H 8.709369 7.265494 6.388636 5.048740 4.642925 23 H 6.354572 4.970627 4.035469 2.786320 2.710448 24 H 4.658261 3.396875 2.139682 1.083852 2.147324 25 H 2.714555 2.145001 1.084857 2.139383 3.397589 26 H 1.089746 2.154460 3.415559 4.569081 4.837293 27 H 1.092496 2.150839 2.916729 4.197361 4.816365 28 H 1.091221 2.153024 2.759255 4.098138 4.831939 6 7 8 9 10 6 C 0.000000 7 C 1.387974 0.000000 8 H 2.140921 1.084485 0.000000 9 H 1.083764 2.141916 2.457127 0.000000 10 C 2.504115 3.781219 4.643955 2.711521 0.000000 11 C 3.686563 4.858401 5.777638 3.952391 1.395228 12 C 4.857494 6.120197 6.979570 4.913475 2.419965 13 C 5.164088 6.521680 7.268172 4.973712 2.823365 14 C 4.379867 5.750184 6.391453 4.037593 2.419982 15 C 3.027911 4.381853 5.049661 2.786474 1.395021 16 H 2.786462 4.039900 4.549733 2.366851 2.146178 17 H 5.048605 6.392665 6.918001 4.548019 3.397094 18 C 6.640725 8.008755 8.722713 6.372157 4.327990 19 H 7.157791 8.508020 9.236944 6.916533 4.835181 20 H 6.942729 8.329125 8.939050 6.514154 4.836817 21 H 7.200802 8.538796 9.305738 7.023816 4.813155 22 H 5.775809 6.978626 7.866934 5.888422 3.396985 23 H 3.949929 4.911715 5.887920 4.418407 2.146533 24 H 3.376096 3.845446 4.929907 4.276803 2.710468 25 H 3.846699 3.371663 4.272126 4.930310 4.643024 26 H 4.025629 2.642891 2.398731 4.699350 6.294806 27 H 4.376562 3.165468 3.355860 5.233786 6.270465 28 H 4.494101 3.314919 3.599370 5.410460 6.288370 11 12 13 14 15 11 C 0.000000 12 C 1.386287 0.000000 13 C 2.420293 1.392629 0.000000 14 C 2.761897 2.386268 1.392369 0.000000 15 C 2.391191 2.761942 2.420332 1.386565 0.000000 16 H 3.376478 3.845572 3.396462 2.141045 1.083805 17 H 3.846445 3.371923 2.143443 1.084581 2.140415 18 C 3.800979 2.521452 1.504814 2.523968 3.802880 19 H 4.061261 2.700054 2.153525 3.366737 4.533114 20 H 4.552092 3.391692 2.154292 2.671463 4.043255 21 H 4.262343 3.010307 2.150560 3.074486 4.308151 22 H 2.139946 1.084706 2.144099 3.372149 3.846560 23 H 1.083831 2.140528 3.396282 3.845419 3.376476 24 H 2.786344 4.037593 4.972206 4.913570 3.952015 25 H 5.047655 6.389627 7.266602 6.980345 5.778335 26 H 7.252058 8.586669 9.093736 8.341161 6.958739 27 H 6.929910 8.310817 9.065584 8.562497 7.230170 28 H 7.082567 8.443222 9.086887 8.473805 7.118739 16 17 18 19 20 16 H 0.000000 17 H 2.457390 0.000000 18 C 4.663938 2.723538 0.000000 19 H 5.466814 3.680516 1.090514 0.000000 20 H 4.728527 2.453948 1.090086 1.767474 0.000000 21 H 5.133220 3.201435 1.092840 1.761384 1.762520 22 H 4.930242 4.272047 2.720024 2.508165 3.718811 23 H 4.276778 4.929978 4.661296 4.751865 5.490046 24 H 4.420225 5.890945 6.356474 6.719394 7.113422 25 H 5.891218 7.870328 8.710752 9.086462 9.384607 26 H 6.543469 8.960256 10.592140 11.080919 10.949237 27 H 7.073247 9.343910 10.562613 10.910485 11.062185 28 H 6.845626 9.184022 10.580818 11.069453 11.076676 21 22 23 24 25 21 H 0.000000 22 H 3.096377 0.000000 23 H 5.074278 2.456233 0.000000 24 H 6.556975 4.550699 2.371641 0.000000 25 H 8.961105 6.916901 4.548949 2.456303 0.000000 26 H 11.059448 9.365120 7.087250 5.516515 3.756696 27 H 11.027233 8.926463 6.509527 4.975356 2.927266 28 H 10.903764 9.134952 6.785558 4.809615 2.621861 26 27 28 26 H 0.000000 27 H 1.764211 0.000000 28 H 1.767054 1.760624 0.000000 Stoichiometry C14H14 Framework group C1[X(C14H14)] Deg. of freedom 78 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 -5.069030 -0.013540 -0.008372 2 6 0 -3.564227 0.004125 0.005574 3 6 0 -2.844423 -1.120298 0.406851 4 6 0 -1.459480 -1.122389 0.404848 5 6 0 -0.740765 0.005046 0.001826 6 6 0 -1.460001 1.130521 -0.396471 7 6 0 -2.847967 1.127834 -0.392960 8 1 0 -3.383995 2.014709 -0.712701 9 1 0 -0.926961 2.011740 -0.733912 10 6 0 0.740843 0.003674 -0.000123 11 6 0 1.457539 -1.123064 -0.404436 12 6 0 2.843816 -1.121642 -0.409266 13 6 0 3.564192 0.001136 -0.009460 14 6 0 2.848625 1.126689 0.390273 15 6 0 1.462080 1.129796 0.397059 16 1 0 0.929523 2.011459 0.734233 17 1 0 3.386762 2.013481 0.707014 18 6 0 5.068785 -0.012781 0.012233 19 1 0 5.468314 -0.621619 -0.799503 20 1 0 5.474351 0.994478 -0.083851 21 1 0 5.438900 -0.431558 0.951350 22 1 0 3.377734 -2.006105 -0.739788 23 1 0 0.921511 -2.001408 -0.744844 24 1 0 -0.924038 -2.001344 0.744664 25 1 0 -3.380315 -2.004975 0.734081 26 1 0 -5.474758 0.989710 -0.136512 27 1 0 -5.442131 -0.633464 -0.826931 28 1 0 -5.464821 -0.425749 0.921250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8067449 0.3010820 0.2787619 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 781.4813954207 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.06D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 9.45D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-13362/124592/Gau-31477.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 0.000001 -0.000016 Ang= 0.01 deg. 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(RM062X) = -541.847018034 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047852 0.000009473 -0.000006690 2 6 0.000187756 -0.000026237 -0.000001396 3 6 -0.000150993 0.000017194 -0.000056481 4 6 0.000093998 -0.000011194 0.000014195 5 6 -0.000053958 0.000043435 0.000014269 6 6 0.000115151 -0.000022705 -0.000027465 7 6 -0.000187690 0.000008579 0.000078078 8 1 0.000027979 0.000007589 -0.000006077 9 1 -0.000024775 0.000005090 -0.000011888 10 6 -0.000184283 -0.000187464 -0.000003861 11 6 0.000111705 0.000076474 0.000186814 12 6 0.000066819 0.000074374 -0.000231004 13 6 -0.000231390 -0.000077545 -0.000036833 14 6 0.000140788 0.000031605 0.000234897 15 6 0.000093826 0.000099987 -0.000245365 16 1 -0.000016991 0.000001262 0.000029278 17 1 -0.000008614 -0.000012269 -0.000038810 18 6 0.000064887 -0.000001205 0.000120922 19 1 0.000014598 -0.000003118 -0.000022410 20 1 -0.000027027 0.000022476 -0.000005089 21 1 -0.000026178 -0.000029932 0.000005078 22 1 0.000001592 -0.000018504 0.000015215 23 1 -0.000018298 0.000004628 -0.000003916 24 1 -0.000014857 -0.000007526 -0.000006328 25 1 0.000022773 0.000001576 0.000003932 26 1 -0.000010523 -0.000000790 -0.000006743 27 1 -0.000014778 0.000002558 0.000003619 28 1 -0.000019370 -0.000007809 0.000004060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245365 RMS 0.000082084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154763 RMS 0.000035026 Search for a local minimum. Step number 3 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.85D-06 DEPred=-5.01D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 6.7967D-01 4.5891D-02 Trust test= 1.17D+00 RLast= 1.53D-02 DXMaxT set to 4.04D-01 ITU= 1 1 0 Eigenvalues --- 0.00592 0.00699 0.01004 0.01572 0.01591 Eigenvalues --- 0.01802 0.01818 0.02155 0.02161 0.02180 Eigenvalues --- 0.02194 0.02197 0.02204 0.02206 0.02216 Eigenvalues --- 0.02216 0.02228 0.02231 0.02237 0.02244 Eigenvalues --- 0.02246 0.07103 0.07148 0.07195 0.07235 Eigenvalues --- 0.15379 0.15993 0.15994 0.15996 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16441 0.21316 Eigenvalues --- 0.22002 0.22952 0.22982 0.23985 0.24059 Eigenvalues --- 0.24964 0.24997 0.24999 0.25072 0.30576 Eigenvalues --- 0.31049 0.31558 0.31853 0.34375 0.34437 Eigenvalues --- 0.34527 0.34817 0.35216 0.35334 0.35457 Eigenvalues --- 0.35626 0.35680 0.35720 0.35748 0.35801 Eigenvalues --- 0.36079 0.42107 0.42605 0.42763 0.42883 Eigenvalues --- 0.43620 0.46455 0.46598 0.46757 0.46931 Eigenvalues --- 0.47428 0.47932 0.47992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.71418969D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20275 -0.20275 Iteration 1 RMS(Cart)= 0.00156326 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84398 0.00001 0.00001 0.00002 0.00003 2.84401 R2 2.05932 0.00001 0.00004 0.00003 0.00007 2.05939 R3 2.06452 0.00000 0.00000 -0.00001 -0.00001 2.06451 R4 2.06211 -0.00001 -0.00004 -0.00002 -0.00006 2.06205 R5 2.63443 -0.00009 -0.00013 -0.00019 -0.00032 2.63412 R6 2.62840 0.00011 0.00009 0.00024 0.00033 2.62873 R7 2.61717 0.00002 0.00002 0.00004 0.00006 2.61723 R8 2.05008 0.00002 0.00004 0.00005 0.00009 2.05017 R9 2.63892 0.00004 0.00005 0.00008 0.00013 2.63905 R10 2.04818 -0.00002 -0.00004 -0.00004 -0.00008 2.04810 R11 2.63387 -0.00002 -0.00009 -0.00002 -0.00011 2.63376 R12 2.79984 0.00000 0.00003 0.00001 0.00003 2.79987 R13 2.62289 -0.00003 -0.00002 -0.00007 -0.00009 2.62280 R14 2.04802 0.00002 0.00005 0.00004 0.00009 2.04811 R15 2.04938 -0.00002 -0.00006 -0.00005 -0.00011 2.04927 R16 2.63660 0.00013 0.00012 0.00029 0.00042 2.63701 R17 2.63621 -0.00014 -0.00012 -0.00032 -0.00044 2.63576 R18 2.61970 -0.00011 -0.00009 -0.00025 -0.00034 2.61936 R19 2.04814 -0.00001 0.00001 -0.00003 -0.00002 2.04813 R20 2.63169 0.00014 0.00011 0.00032 0.00043 2.63212 R21 2.04980 0.00000 0.00000 -0.00001 -0.00001 2.04979 R22 2.63120 -0.00012 -0.00019 -0.00023 -0.00042 2.63078 R23 2.84369 0.00010 -0.00021 0.00046 0.00025 2.84394 R24 2.62023 0.00015 0.00013 0.00034 0.00047 2.62070 R25 2.04956 -0.00001 0.00001 -0.00003 -0.00001 2.04955 R26 2.04809 0.00000 0.00001 -0.00001 0.00000 2.04809 R27 2.06077 -0.00001 0.00028 -0.00021 0.00008 2.06085 R28 2.05996 0.00002 0.00032 -0.00012 0.00020 2.06016 R29 2.06517 0.00001 0.00031 -0.00018 0.00014 2.06531 A1 1.94181 0.00000 0.00000 -0.00008 -0.00007 1.94173 A2 1.93379 0.00000 -0.00006 0.00004 -0.00002 1.93378 A3 1.93821 0.00000 0.00005 0.00002 0.00008 1.93829 A4 1.88299 -0.00001 -0.00005 -0.00007 -0.00012 1.88287 A5 1.88904 -0.00001 -0.00011 -0.00007 -0.00017 1.88887 A6 1.87557 0.00001 0.00016 0.00015 0.00031 1.87589 A7 2.10536 0.00001 0.00005 0.00002 0.00006 2.10543 A8 2.11968 -0.00001 -0.00003 -0.00002 -0.00006 2.11962 A9 2.05807 0.00000 -0.00001 0.00000 -0.00001 2.05806 A10 2.11429 0.00003 0.00017 0.00012 0.00029 2.11458 A11 2.08232 0.00000 -0.00002 0.00003 0.00001 2.08233 A12 2.08654 -0.00003 -0.00015 -0.00015 -0.00030 2.08624 A13 2.11048 -0.00003 -0.00015 -0.00009 -0.00024 2.11024 A14 2.08839 0.00001 0.00015 0.00003 0.00018 2.08856 A15 2.08398 0.00001 0.00000 0.00006 0.00006 2.08405 A16 2.05875 -0.00001 -0.00004 -0.00004 -0.00007 2.05868 A17 2.11099 0.00001 0.00007 0.00000 0.00007 2.11106 A18 2.11344 0.00001 -0.00004 0.00004 0.00001 2.11345 A19 2.11034 0.00004 0.00020 0.00015 0.00035 2.11068 A20 2.08490 0.00000 0.00001 0.00006 0.00006 2.08496 A21 2.08771 -0.00004 -0.00020 -0.00021 -0.00041 2.08730 A22 2.11443 -0.00004 -0.00018 -0.00014 -0.00032 2.11411 A23 2.08362 0.00000 -0.00003 -0.00003 -0.00006 2.08357 A24 2.08511 0.00004 0.00021 0.00017 0.00037 2.08548 A25 2.11158 -0.00002 0.00003 -0.00009 -0.00006 2.11152 A26 2.11284 0.00003 -0.00002 0.00018 0.00016 2.11300 A27 2.05877 -0.00002 -0.00001 -0.00009 -0.00010 2.05866 A28 2.11047 0.00000 -0.00005 0.00002 -0.00003 2.11043 A29 2.08452 -0.00001 0.00002 -0.00008 -0.00006 2.08446 A30 2.08783 0.00001 0.00003 0.00006 0.00008 2.08791 A31 2.11426 0.00002 0.00002 0.00013 0.00015 2.11441 A32 2.08569 0.00001 -0.00001 0.00007 0.00007 2.08576 A33 2.08318 -0.00003 -0.00001 -0.00020 -0.00021 2.08297 A34 2.05818 -0.00004 0.00004 -0.00020 -0.00016 2.05802 A35 2.11050 0.00000 -0.00002 0.00000 -0.00002 2.11048 A36 2.11435 0.00004 -0.00001 0.00019 0.00017 2.11452 A37 2.11429 0.00001 -0.00006 0.00009 0.00003 2.11432 A38 2.08266 0.00004 0.00014 0.00023 0.00036 2.08302 A39 2.08622 -0.00005 -0.00008 -0.00032 -0.00039 2.08583 A40 2.11040 0.00002 0.00006 0.00006 0.00012 2.11052 A41 2.08428 0.00002 0.00006 0.00018 0.00024 2.08452 A42 2.08830 -0.00004 -0.00011 -0.00024 -0.00036 2.08795 A43 1.93986 -0.00003 -0.00016 -0.00012 -0.00028 1.93958 A44 1.94140 -0.00002 -0.00038 -0.00001 -0.00038 1.94102 A45 1.93323 0.00002 -0.00011 0.00021 0.00011 1.93334 A46 1.89016 0.00001 0.00012 -0.00005 0.00008 1.89024 A47 1.87720 0.00002 0.00032 0.00006 0.00038 1.87759 A48 1.87950 0.00000 0.00023 -0.00010 0.00013 1.87964 D1 2.92919 0.00000 -0.00004 0.00029 0.00026 2.92945 D2 -0.22569 0.00000 0.00007 -0.00002 0.00005 -0.22563 D3 -1.25925 -0.00001 -0.00014 0.00018 0.00004 -1.25921 D4 1.86906 -0.00001 -0.00003 -0.00013 -0.00016 1.86890 D5 0.82380 0.00001 0.00006 0.00041 0.00047 0.82428 D6 -2.33107 0.00001 0.00017 0.00010 0.00027 -2.33080 D7 3.12468 0.00000 0.00003 0.00000 0.00003 3.12471 D8 -0.02619 0.00000 0.00021 -0.00018 0.00004 -0.02615 D9 -0.00409 0.00000 -0.00007 0.00030 0.00023 -0.00387 D10 3.12822 0.00000 0.00011 0.00012 0.00023 3.12846 D11 -3.12472 0.00000 0.00001 0.00007 0.00008 -3.12464 D12 0.00965 0.00000 -0.00017 0.00007 -0.00010 0.00955 D13 0.00393 0.00000 0.00011 -0.00023 -0.00012 0.00382 D14 3.13831 0.00000 -0.00007 -0.00023 -0.00030 3.13801 D15 0.00172 -0.00001 0.00005 -0.00033 -0.00028 0.00144 D16 3.11552 0.00000 -0.00008 -0.00024 -0.00032 3.11520 D17 -3.13057 0.00000 -0.00013 -0.00016 -0.00029 -3.13086 D18 -0.01678 0.00000 -0.00027 -0.00006 -0.00033 -0.01711 D19 0.00090 0.00001 -0.00007 0.00028 0.00021 0.00111 D20 3.14122 0.00000 0.00001 -0.00003 -0.00002 3.14120 D21 -3.11296 0.00000 0.00007 0.00019 0.00025 -3.11271 D22 0.02736 0.00000 0.00015 -0.00013 0.00002 0.02738 D23 -0.00105 0.00000 0.00011 -0.00022 -0.00011 -0.00116 D24 -3.11911 0.00000 -0.00012 0.00003 -0.00009 -3.11920 D25 -3.14137 0.00000 0.00003 0.00010 0.00012 -3.14125 D26 0.02375 0.00000 -0.00020 0.00035 0.00014 0.02389 D27 0.68635 0.00000 -0.00060 -0.00012 -0.00073 0.68563 D28 -2.45957 0.00000 -0.00023 -0.00050 -0.00073 -2.46030 D29 -2.45655 -0.00001 -0.00052 -0.00044 -0.00097 -2.45752 D30 0.68071 -0.00001 -0.00015 -0.00082 -0.00097 0.67974 D31 -0.00141 0.00000 -0.00014 0.00020 0.00006 -0.00135 D32 -3.13578 0.00000 0.00005 0.00020 0.00025 -3.13553 D33 3.11661 0.00000 0.00010 -0.00004 0.00005 3.11667 D34 -0.01776 0.00000 0.00029 -0.00005 0.00024 -0.01752 D35 3.13845 0.00000 0.00033 -0.00027 0.00006 3.13851 D36 0.02624 0.00000 0.00042 -0.00001 0.00042 0.02665 D37 0.00105 0.00000 -0.00003 0.00009 0.00007 0.00112 D38 -3.11116 0.00001 0.00006 0.00036 0.00042 -3.11073 D39 -3.13817 0.00000 -0.00025 0.00011 -0.00013 -3.13831 D40 0.02510 0.00000 -0.00040 0.00022 -0.00018 0.02492 D41 -0.00078 0.00000 0.00012 -0.00026 -0.00014 -0.00092 D42 -3.12070 0.00000 -0.00004 -0.00015 -0.00019 -3.12088 D43 0.00193 0.00000 0.00002 -0.00027 -0.00025 0.00168 D44 -3.12837 0.00000 -0.00013 -0.00025 -0.00038 -3.12875 D45 3.11408 -0.00001 -0.00007 -0.00053 -0.00060 3.11348 D46 -0.01621 -0.00001 -0.00022 -0.00052 -0.00074 -0.01695 D47 -0.00505 0.00001 -0.00010 0.00058 0.00048 -0.00457 D48 3.11791 0.00000 0.00042 -0.00037 0.00005 3.11796 D49 3.12526 0.00001 0.00005 0.00056 0.00062 3.12587 D50 -0.03497 0.00000 0.00057 -0.00039 0.00019 -0.03478 D51 0.00532 -0.00001 0.00019 -0.00074 -0.00055 0.00477 D52 3.14061 -0.00001 -0.00011 -0.00040 -0.00051 3.14010 D53 -3.11759 0.00000 -0.00033 0.00022 -0.00012 -3.11771 D54 0.01769 0.00000 -0.00063 0.00055 -0.00007 0.01762 D55 0.60146 -0.00001 -0.00103 -0.00349 -0.00452 0.59694 D56 2.70912 -0.00002 -0.00124 -0.00364 -0.00488 2.70424 D57 -1.48435 -0.00002 -0.00126 -0.00363 -0.00489 -1.48924 D58 -2.55937 -0.00002 -0.00050 -0.00447 -0.00497 -2.56434 D59 -0.45171 -0.00004 -0.00070 -0.00463 -0.00533 -0.45703 D60 1.63801 -0.00004 -0.00072 -0.00461 -0.00534 1.63267 D61 -0.00248 0.00001 -0.00020 0.00059 0.00039 -0.00209 D62 3.11739 0.00001 -0.00004 0.00049 0.00045 3.11783 D63 -3.13775 0.00000 0.00009 0.00025 0.00034 -3.13741 D64 -0.01788 0.00000 0.00025 0.00015 0.00040 -0.01749 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.009795 0.001800 NO RMS Displacement 0.001563 0.001200 NO Predicted change in Energy=-7.655076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002854 -0.004494 -0.000134 2 6 0 0.000182 0.000459 1.504842 3 6 0 1.198323 0.001438 2.217201 4 6 0 1.208654 0.025994 3.601925 5 6 0 0.015870 0.048846 4.327893 6 6 0 -1.182362 0.044786 3.616068 7 6 0 -1.187748 0.020197 2.228371 8 1 0 -2.133665 0.023279 1.698079 9 1 0 -2.122262 0.083291 4.154355 10 6 0 0.025709 0.074629 5.809263 11 6 0 0.962904 0.836472 6.508216 12 6 0 0.968642 0.862513 7.894064 13 6 0 0.042613 0.129286 8.632235 14 6 0 -0.894447 -0.627794 7.934508 15 6 0 -0.903903 -0.657124 6.548037 16 1 0 -1.630410 -1.272342 6.030036 17 1 0 -1.625515 -1.208783 8.486135 18 6 0 0.072419 0.137358 10.136864 19 1 0 0.389496 1.108473 10.518585 20 1 0 -0.909712 -0.089644 10.552076 21 1 0 0.773816 -0.610816 10.514673 22 1 0 1.699911 1.472103 8.413899 23 1 0 1.678011 1.436988 5.958058 24 1 0 2.153764 0.001333 4.131832 25 1 0 2.138083 -0.026154 1.675812 26 1 0 -0.989580 -0.218526 -0.396227 27 1 0 0.317752 0.965997 -0.390675 28 1 0 0.694232 -0.754079 -0.388481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504986 0.000000 3 C 2.519078 1.393915 0.000000 4 C 3.798646 2.420499 1.384981 0.000000 5 C 4.328376 2.823510 2.419808 1.396526 0.000000 6 C 3.805796 2.420259 2.761588 2.391131 1.393725 7 C 2.526733 1.391066 2.386172 2.762142 2.420230 8 H 2.729361 2.142701 3.372256 3.846522 3.396628 9 H 4.667291 3.395814 3.845199 3.376901 2.145439 10 C 5.809981 4.305136 3.779324 2.504808 1.481626 11 C 6.632311 5.163285 4.377844 3.027176 2.504204 12 C 8.000176 6.519449 5.746389 4.379478 3.779869 13 C 8.633497 7.128683 6.519561 5.164720 4.305176 14 C 8.009507 6.521938 6.120721 4.860221 3.780765 15 C 6.642791 5.165618 4.858930 3.689054 2.504678 16 H 6.374789 4.975564 4.915482 3.954956 2.711653 17 H 8.724601 7.269362 6.981278 5.780371 4.644001 18 C 10.138230 8.633411 8.000450 6.633917 5.809920 19 H 10.584500 9.089930 8.413840 7.048614 6.291825 20 H 10.591939 9.093320 8.597805 7.266735 6.294150 21 H 10.560454 9.063621 8.330853 6.955623 6.267845 22 H 8.709552 7.265665 6.388545 5.048530 4.642962 23 H 6.354847 4.970901 4.035458 2.786138 2.710552 24 H 4.658282 3.396910 2.139785 1.083809 2.147391 25 H 2.714492 2.144892 1.084902 2.139269 3.397492 26 H 1.089782 2.154448 3.415452 4.569162 4.837327 27 H 1.092490 2.150836 2.916641 4.197400 4.816346 28 H 1.091190 2.153068 2.759436 4.098351 4.832085 6 7 8 9 10 6 C 0.000000 7 C 1.387925 0.000000 8 H 2.141057 1.084425 0.000000 9 H 1.083812 2.141660 2.457035 0.000000 10 C 2.504082 3.781300 4.644068 2.711563 0.000000 11 C 3.686929 4.858877 5.778187 3.952998 1.395448 12 C 4.857648 6.120425 6.979890 4.913889 2.419976 13 C 5.164264 6.521898 7.268421 4.973953 2.823552 14 C 4.379975 5.750297 6.391605 4.037664 2.420073 15 C 3.027649 4.381649 5.049491 2.786096 1.394786 16 H 2.786183 4.039711 4.549478 2.365975 2.146113 17 H 5.048304 6.392311 6.917652 4.547586 3.396960 18 C 6.641071 8.009121 8.723126 6.372595 4.328308 19 H 7.158694 8.508800 9.238253 6.918334 4.835172 20 H 6.942666 8.329071 8.938908 6.513910 4.836969 21 H 7.200499 8.538660 9.305260 7.023012 4.813563 22 H 5.776149 6.979066 7.867505 5.889102 3.397059 23 H 3.950300 4.912274 5.888538 4.419040 2.146687 24 H 3.376038 3.845676 4.930080 4.276871 2.710676 25 H 3.846425 3.371740 4.272093 4.930081 4.643027 26 H 4.025545 2.642873 2.398649 4.699134 6.294828 27 H 4.376410 3.165513 3.355750 5.233559 6.270491 28 H 4.494019 3.315007 3.599308 5.410285 6.288537 11 12 13 14 15 11 C 0.000000 12 C 1.386105 0.000000 13 C 2.420434 1.392856 0.000000 14 C 2.761908 2.386159 1.392147 0.000000 15 C 2.391105 2.761795 2.420375 1.386814 0.000000 16 H 3.376541 3.845424 3.396322 2.141051 1.083804 17 H 3.846446 3.372013 2.143461 1.084574 2.140392 18 C 3.801159 2.521749 1.504947 2.524017 3.803168 19 H 4.060276 2.698891 2.153474 3.367578 4.533813 20 H 4.551613 3.391142 2.154215 2.672358 4.044057 21 H 4.264047 3.012681 2.150810 3.072563 4.307097 22 H 2.139820 1.084703 2.144170 3.371954 3.846413 23 H 1.083823 2.140408 3.396444 3.845416 3.376338 24 H 2.786181 4.037392 4.972620 4.914035 3.952333 25 H 5.047504 6.389365 7.266840 6.980651 5.778441 26 H 7.252348 8.586747 9.093928 8.341325 6.958629 27 H 6.930202 8.310913 9.065797 8.562609 7.229985 28 H 7.082829 8.443295 9.087257 8.474196 7.118898 16 17 18 19 20 16 H 0.000000 17 H 2.456926 0.000000 18 C 4.664003 2.723965 0.000000 19 H 5.467666 3.682499 1.090556 0.000000 20 H 4.729379 2.456208 1.090189 1.767639 0.000000 21 H 5.131266 3.198331 1.092914 1.761724 1.762749 22 H 4.930093 4.272099 2.720089 2.505817 3.717659 23 H 4.276833 4.929966 4.661479 4.750431 5.489254 24 H 4.421018 5.891289 6.356958 6.717813 7.114260 25 H 5.891841 7.870437 8.711091 9.085129 9.385156 26 H 6.543550 8.959988 10.592475 11.081331 10.949353 27 H 7.073261 9.343646 10.562950 10.910426 11.061864 28 H 6.846160 9.184051 10.581314 11.069148 11.077449 21 22 23 24 25 21 H 0.000000 22 H 3.099912 0.000000 23 H 5.076791 2.456189 0.000000 24 H 6.558936 4.550301 2.371191 0.000000 25 H 8.962618 6.916544 4.548635 2.456224 0.000000 26 H 11.059440 9.365357 7.087574 5.516545 3.756678 27 H 11.028189 8.926759 6.509881 4.975398 2.927172 28 H 10.904385 9.135051 6.785805 4.809793 2.622191 26 27 28 26 H 0.000000 27 H 1.764155 0.000000 28 H 1.766947 1.760796 0.000000 Stoichiometry C14H14 Framework group C1[X(C14H14)] Deg. of freedom 78 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 -5.069131 -0.013548 -0.008347 2 6 0 -3.564314 0.004133 0.005660 3 6 0 -2.844521 -1.120329 0.406262 4 6 0 -1.459543 -1.122689 0.404442 5 6 0 -0.740806 0.004947 0.001775 6 6 0 -1.460115 1.130508 -0.395938 7 6 0 -2.848035 1.128175 -0.392507 8 1 0 -3.384140 2.015020 -0.712000 9 1 0 -0.927196 2.011989 -0.733039 10 6 0 0.740818 0.003727 -0.000109 11 6 0 1.457691 -1.123331 -0.403978 12 6 0 2.843787 -1.121826 -0.408689 13 6 0 3.564353 0.001338 -0.009520 14 6 0 2.848784 1.126723 0.389909 15 6 0 1.461989 1.129800 0.396502 16 1 0 0.929701 2.011817 0.733170 17 1 0 3.386484 2.013772 0.706647 18 6 0 5.069078 -0.012693 0.012168 19 1 0 5.468204 -0.625845 -0.796568 20 1 0 5.474445 0.994209 -0.089509 21 1 0 5.439316 -0.426355 0.953587 22 1 0 3.377848 -2.006480 -0.738457 23 1 0 0.921670 -2.001673 -0.744372 24 1 0 -0.924172 -2.001714 0.744054 25 1 0 -3.380369 -2.005282 0.732967 26 1 0 -5.474807 0.989799 -0.136197 27 1 0 -5.442176 -0.633048 -0.827244 28 1 0 -5.465021 -0.425824 0.921166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8068308 0.3010712 0.2787391 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 781.4703032180 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.06D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 9.44D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-13362/124592/Gau-31477.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 0.000000 -0.000002 Ang= 0.01 deg. 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(RM062X) = -541.847019135 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018510 0.000008164 -0.000000782 2 6 -0.000017288 -0.000002034 -0.000005654 3 6 0.000041928 0.000002390 -0.000011423 4 6 -0.000049169 -0.000001681 0.000024314 5 6 0.000049616 0.000016940 0.000012642 6 6 -0.000066384 -0.000008214 -0.000023369 7 6 0.000043528 0.000008138 0.000017818 8 1 -0.000011069 -0.000003363 -0.000000023 9 1 0.000011373 0.000009050 0.000000424 10 6 -0.000037140 -0.000048414 -0.000015603 11 6 0.000018694 0.000017435 0.000045149 12 6 0.000004293 0.000037510 -0.000052357 13 6 -0.000019253 -0.000014692 -0.000020521 14 6 0.000037428 -0.000014206 0.000022738 15 6 0.000008854 0.000013956 -0.000030479 16 1 0.000000616 -0.000004492 0.000011457 17 1 -0.000011650 0.000005902 -0.000007956 18 6 -0.000005805 0.000003986 0.000047734 19 1 0.000012798 -0.000055241 -0.000011293 20 1 0.000043173 0.000025608 0.000003810 21 1 -0.000054175 0.000020165 -0.000010152 22 1 -0.000006986 0.000002192 0.000008243 23 1 0.000000777 -0.000010010 -0.000002470 24 1 0.000009183 0.000001574 -0.000004876 25 1 -0.000005291 -0.000007032 0.000001583 26 1 0.000003431 0.000004616 0.000004607 27 1 0.000006501 -0.000006432 -0.000002782 28 1 0.000010528 -0.000001815 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066384 RMS 0.000022906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051754 RMS 0.000012737 Search for a local minimum. Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.10D-06 DEPred=-7.66D-07 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 6.7967D-01 3.8057D-02 Trust test= 1.44D+00 RLast= 1.27D-02 DXMaxT set to 4.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00278 0.00699 0.01016 0.01572 0.01598 Eigenvalues --- 0.01805 0.01825 0.02155 0.02161 0.02193 Eigenvalues --- 0.02197 0.02203 0.02205 0.02215 0.02215 Eigenvalues --- 0.02228 0.02233 0.02235 0.02243 0.02246 Eigenvalues --- 0.02335 0.07148 0.07177 0.07235 0.07332 Eigenvalues --- 0.15660 0.15993 0.15994 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16087 0.16825 0.22002 Eigenvalues --- 0.22875 0.22995 0.23062 0.23997 0.24131 Eigenvalues --- 0.24913 0.24999 0.25010 0.25239 0.30598 Eigenvalues --- 0.31034 0.31853 0.32480 0.34021 0.34407 Eigenvalues --- 0.34527 0.34620 0.34919 0.35333 0.35457 Eigenvalues --- 0.35514 0.35720 0.35722 0.35754 0.35787 Eigenvalues --- 0.36312 0.42597 0.42627 0.42828 0.42889 Eigenvalues --- 0.44911 0.46502 0.46605 0.46755 0.47390 Eigenvalues --- 0.47761 0.47991 0.49233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.66000054D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70694 -0.74345 0.03652 Iteration 1 RMS(Cart)= 0.00217902 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84401 0.00000 0.00002 0.00000 0.00002 2.84403 R2 2.05939 -0.00001 0.00004 -0.00001 0.00003 2.05942 R3 2.06451 0.00000 -0.00001 -0.00001 -0.00002 2.06449 R4 2.06205 0.00001 -0.00003 0.00002 -0.00002 2.06203 R5 2.63412 0.00001 -0.00020 0.00002 -0.00018 2.63394 R6 2.62873 0.00000 0.00022 -0.00002 0.00020 2.62893 R7 2.61723 0.00001 0.00004 0.00003 0.00007 2.61731 R8 2.05017 -0.00001 0.00005 -0.00001 0.00004 2.05021 R9 2.63905 -0.00002 0.00008 -0.00007 0.00002 2.63907 R10 2.04810 0.00001 -0.00005 0.00001 -0.00004 2.04807 R11 2.63376 0.00003 -0.00006 0.00006 0.00000 2.63375 R12 2.79987 -0.00001 0.00002 -0.00004 -0.00003 2.79984 R13 2.62280 -0.00001 -0.00006 -0.00002 -0.00009 2.62271 R14 2.04811 -0.00001 0.00005 -0.00002 0.00004 2.04814 R15 2.04927 0.00001 -0.00007 0.00002 -0.00005 2.04922 R16 2.63701 0.00003 0.00027 0.00008 0.00035 2.63736 R17 2.63576 -0.00002 -0.00029 -0.00004 -0.00033 2.63543 R18 2.61936 -0.00003 -0.00023 -0.00009 -0.00032 2.61904 R19 2.04813 0.00000 -0.00001 0.00000 -0.00001 2.04811 R20 2.63212 0.00002 0.00028 0.00004 0.00032 2.63244 R21 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R22 2.63078 -0.00001 -0.00026 -0.00008 -0.00034 2.63044 R23 2.84394 0.00003 0.00021 -0.00011 0.00011 2.84404 R24 2.62070 0.00001 0.00031 0.00002 0.00033 2.62103 R25 2.04955 0.00000 -0.00001 0.00002 0.00001 2.04956 R26 2.04809 0.00000 0.00000 0.00000 -0.00001 2.04809 R27 2.06085 -0.00005 0.00000 -0.00009 -0.00008 2.06077 R28 2.06016 -0.00004 0.00008 -0.00005 0.00003 2.06019 R29 2.06531 -0.00005 0.00004 -0.00010 -0.00006 2.06525 A1 1.94173 0.00000 -0.00005 0.00002 -0.00003 1.94170 A2 1.93378 0.00001 0.00000 0.00000 0.00000 1.93378 A3 1.93829 0.00000 0.00005 -0.00003 0.00002 1.93831 A4 1.88287 0.00000 -0.00008 0.00002 -0.00006 1.88281 A5 1.88887 0.00001 -0.00010 0.00004 -0.00007 1.88880 A6 1.87589 -0.00001 0.00019 -0.00005 0.00014 1.87602 A7 2.10543 0.00000 0.00003 0.00002 0.00006 2.10548 A8 2.11962 0.00000 -0.00003 -0.00001 -0.00004 2.11958 A9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 A10 2.11458 -0.00002 0.00018 -0.00006 0.00012 2.11470 A11 2.08233 0.00001 0.00001 0.00002 0.00003 2.08236 A12 2.08624 0.00001 -0.00018 0.00003 -0.00015 2.08609 A13 2.11024 0.00002 -0.00014 0.00006 -0.00008 2.11016 A14 2.08856 -0.00002 0.00010 -0.00007 0.00002 2.08859 A15 2.08405 0.00000 0.00004 0.00001 0.00006 2.08410 A16 2.05868 0.00000 -0.00005 0.00000 -0.00004 2.05864 A17 2.11106 -0.00001 0.00004 -0.00005 -0.00001 2.11105 A18 2.11345 0.00001 0.00001 0.00004 0.00005 2.11350 A19 2.11068 -0.00002 0.00021 -0.00007 0.00014 2.11082 A20 2.08496 0.00000 0.00004 -0.00001 0.00004 2.08500 A21 2.08730 0.00002 -0.00025 0.00008 -0.00018 2.08712 A22 2.11411 0.00002 -0.00019 0.00008 -0.00012 2.11399 A23 2.08357 0.00000 -0.00003 -0.00002 -0.00005 2.08351 A24 2.08548 -0.00002 0.00023 -0.00006 0.00017 2.08565 A25 2.11152 -0.00003 -0.00005 -0.00014 -0.00018 2.11134 A26 2.11300 0.00003 0.00012 0.00013 0.00024 2.11324 A27 2.05866 0.00000 -0.00007 0.00001 -0.00006 2.05860 A28 2.11043 0.00001 -0.00001 0.00001 -0.00001 2.11043 A29 2.08446 -0.00001 -0.00005 -0.00004 -0.00008 2.08438 A30 2.08791 0.00000 0.00005 0.00003 0.00009 2.08800 A31 2.11441 0.00000 0.00010 -0.00005 0.00005 2.11446 A32 2.08576 0.00001 0.00005 0.00008 0.00012 2.08588 A33 2.08297 -0.00001 -0.00015 -0.00003 -0.00018 2.08279 A34 2.05802 0.00000 -0.00012 0.00007 -0.00005 2.05797 A35 2.11048 0.00000 -0.00001 -0.00004 -0.00005 2.11043 A36 2.11452 0.00001 0.00012 -0.00002 0.00011 2.11463 A37 2.11432 0.00000 0.00003 -0.00002 0.00001 2.11433 A38 2.08302 0.00001 0.00023 0.00009 0.00032 2.08334 A39 2.08583 -0.00001 -0.00026 -0.00006 -0.00033 2.08550 A40 2.11052 0.00000 0.00007 -0.00001 0.00006 2.11058 A41 2.08452 0.00001 0.00016 0.00011 0.00027 2.08479 A42 2.08795 -0.00001 -0.00023 -0.00010 -0.00033 2.08762 A43 1.93958 0.00000 -0.00017 0.00001 -0.00016 1.93943 A44 1.94102 0.00003 -0.00020 0.00014 -0.00007 1.94095 A45 1.93334 0.00000 0.00010 -0.00015 -0.00006 1.93328 A46 1.89024 -0.00001 0.00003 0.00006 0.00009 1.89033 A47 1.87759 -0.00001 0.00021 0.00000 0.00021 1.87780 A48 1.87964 -0.00002 0.00005 -0.00005 0.00000 1.87963 D1 2.92945 0.00000 0.00019 0.00006 0.00025 2.92970 D2 -0.22563 0.00000 0.00002 0.00023 0.00026 -0.22538 D3 -1.25921 0.00000 0.00005 0.00011 0.00016 -1.25905 D4 1.86890 0.00000 -0.00011 0.00028 0.00017 1.86907 D5 0.82428 0.00000 0.00032 0.00002 0.00035 0.82463 D6 -2.33080 0.00000 0.00016 0.00019 0.00035 -2.33045 D7 3.12471 0.00000 0.00001 -0.00001 0.00000 3.12471 D8 -0.02615 0.00000 -0.00001 0.00005 0.00004 -0.02611 D9 -0.00387 0.00000 0.00017 -0.00018 0.00000 -0.00387 D10 3.12846 0.00000 0.00015 -0.00011 0.00004 3.12850 D11 -3.12464 0.00000 0.00005 -0.00006 -0.00001 -3.12465 D12 0.00955 0.00000 -0.00004 0.00001 -0.00004 0.00951 D13 0.00382 0.00000 -0.00011 0.00010 0.00000 0.00381 D14 3.13801 0.00000 -0.00020 0.00017 -0.00003 3.13798 D15 0.00144 0.00000 -0.00021 0.00022 0.00002 0.00146 D16 3.11520 0.00000 -0.00021 0.00015 -0.00006 3.11513 D17 -3.13086 0.00000 -0.00018 0.00016 -0.00002 -3.13089 D18 -0.01711 0.00000 -0.00019 0.00008 -0.00010 -0.01721 D19 0.00111 0.00000 0.00016 -0.00019 -0.00002 0.00109 D20 3.14120 0.00000 -0.00002 -0.00004 -0.00005 3.14115 D21 -3.11271 0.00000 0.00017 -0.00011 0.00006 -3.11265 D22 0.02738 0.00000 -0.00001 0.00004 0.00003 0.02741 D23 -0.00116 0.00000 -0.00010 0.00012 0.00002 -0.00114 D24 -3.11920 0.00000 -0.00004 0.00014 0.00010 -3.11911 D25 -3.14125 0.00000 0.00008 -0.00003 0.00005 -3.14120 D26 0.02389 0.00000 0.00014 -0.00001 0.00013 0.02402 D27 0.68563 0.00000 -0.00040 -0.00006 -0.00046 0.68516 D28 -2.46030 0.00000 -0.00048 0.00004 -0.00043 -2.46073 D29 -2.45752 0.00000 -0.00059 0.00009 -0.00050 -2.45801 D30 0.67974 0.00000 -0.00066 0.00020 -0.00046 0.67928 D31 -0.00135 0.00000 0.00007 -0.00008 -0.00001 -0.00135 D32 -3.13553 0.00000 0.00017 -0.00014 0.00002 -3.13551 D33 3.11667 0.00000 0.00002 -0.00010 -0.00008 3.11658 D34 -0.01752 0.00000 0.00012 -0.00017 -0.00005 -0.01757 D35 3.13851 0.00000 -0.00002 0.00004 0.00003 3.13854 D36 0.02665 0.00000 0.00022 -0.00005 0.00017 0.02682 D37 0.00112 0.00000 0.00005 -0.00006 -0.00001 0.00111 D38 -3.11073 0.00000 0.00029 -0.00015 0.00013 -3.11060 D39 -3.13831 0.00000 -0.00005 -0.00001 -0.00006 -3.13836 D40 0.02492 0.00000 -0.00006 0.00000 -0.00005 0.02487 D41 -0.00092 0.00000 -0.00012 0.00009 -0.00003 -0.00095 D42 -3.12088 0.00000 -0.00013 0.00011 -0.00002 -3.12090 D43 0.00168 0.00000 -0.00018 0.00024 0.00006 0.00174 D44 -3.12875 0.00000 -0.00025 0.00016 -0.00009 -3.12884 D45 3.11348 0.00000 -0.00041 0.00034 -0.00008 3.11340 D46 -0.01695 0.00000 -0.00048 0.00025 -0.00023 -0.01718 D47 -0.00457 0.00000 0.00036 -0.00044 -0.00009 -0.00466 D48 3.11796 -0.00001 -0.00004 -0.00007 -0.00011 3.11785 D49 3.12587 0.00000 0.00043 -0.00036 0.00007 3.12594 D50 -0.03478 -0.00001 0.00003 0.00002 0.00005 -0.03474 D51 0.00477 0.00000 -0.00042 0.00048 0.00006 0.00483 D52 3.14010 0.00000 -0.00034 0.00035 0.00002 3.14012 D53 -3.11771 0.00000 -0.00002 0.00010 0.00008 -3.11763 D54 0.01762 0.00001 0.00006 -0.00002 0.00004 0.01766 D55 0.59694 -0.00003 -0.00301 -0.00462 -0.00763 0.58931 D56 2.70424 -0.00002 -0.00323 -0.00444 -0.00767 2.69658 D57 -1.48924 -0.00002 -0.00323 -0.00452 -0.00775 -1.49699 D58 -2.56434 -0.00003 -0.00342 -0.00423 -0.00765 -2.57199 D59 -0.45703 -0.00002 -0.00364 -0.00405 -0.00769 -0.46473 D60 1.63267 -0.00002 -0.00364 -0.00413 -0.00778 1.62489 D61 -0.00209 0.00000 0.00031 -0.00031 0.00000 -0.00209 D62 3.11783 0.00000 0.00032 -0.00032 0.00000 3.11783 D63 -3.13741 0.00000 0.00023 -0.00019 0.00004 -3.13737 D64 -0.01749 0.00000 0.00024 -0.00020 0.00004 -0.01745 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.014191 0.001800 NO RMS Displacement 0.002179 0.001200 NO Predicted change in Energy=-5.072799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003069 -0.004454 -0.000174 2 6 0 0.000297 0.000478 1.504810 3 6 0 1.198267 0.002269 2.217267 4 6 0 1.208573 0.026810 3.602030 5 6 0 0.015700 0.048814 4.327898 6 6 0 -1.182433 0.043952 3.615918 7 6 0 -1.187815 0.019387 2.228265 8 1 0 -2.133628 0.021854 1.697833 9 1 0 -2.122464 0.081878 4.154055 10 6 0 0.025404 0.074513 5.809256 11 6 0 0.962603 0.836691 6.508208 12 6 0 0.968424 0.862775 7.893887 13 6 0 0.042569 0.129242 8.632295 14 6 0 -0.894267 -0.627946 7.934744 15 6 0 -0.903838 -0.657304 6.548101 16 1 0 -1.630393 -1.272787 6.030487 17 1 0 -1.625282 -1.209227 8.486142 18 6 0 0.072685 0.137362 10.136974 19 1 0 0.397005 1.106191 10.518291 20 1 0 -0.911079 -0.082263 10.552327 21 1 0 0.768491 -0.615995 10.514735 22 1 0 1.699593 1.472439 8.413774 23 1 0 1.677414 1.437415 5.957906 24 1 0 2.153666 0.002730 4.131955 25 1 0 2.138148 -0.024632 1.676013 26 1 0 -0.989274 -0.218916 -0.396307 27 1 0 0.317482 0.966198 -0.390680 28 1 0 0.694715 -0.753788 -0.388501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504994 0.000000 3 C 2.519045 1.393819 0.000000 4 C 3.798696 2.420528 1.385018 0.000000 5 C 4.328419 2.823544 2.419793 1.396537 0.000000 6 C 3.805769 2.420231 2.761466 2.391108 1.393723 7 C 2.526800 1.391171 2.386169 2.762238 2.420284 8 H 2.729358 2.142744 3.372198 3.846595 3.396702 9 H 4.667222 3.395768 3.845093 3.376917 2.145474 10 C 5.810009 4.305156 3.779313 2.504797 1.481612 11 C 6.632290 5.163263 4.377668 3.026926 2.504222 12 C 8.000013 6.519290 5.746070 4.379104 3.779748 13 C 8.633594 7.128773 6.519535 5.164651 4.305232 14 C 8.009799 6.522209 6.120899 4.860355 3.780923 15 C 6.642936 5.165745 4.859012 3.689123 2.504686 16 H 6.375401 4.976153 4.916068 3.955513 2.712021 17 H 8.724710 7.269449 6.981328 5.780404 4.643972 18 C 10.138379 8.633553 8.000434 6.633850 5.810030 19 H 10.584273 9.089710 8.412352 7.046870 6.291614 20 H 10.592308 9.093680 8.598239 7.267149 6.294411 21 H 10.560453 9.063604 8.331562 6.956462 6.267823 22 H 8.709416 7.265540 6.388226 5.048151 4.642907 23 H 6.354615 4.970672 4.035047 2.785637 2.710430 24 H 4.658284 3.396895 2.139817 1.083791 2.147420 25 H 2.714512 2.144842 1.084922 2.139228 3.397452 26 H 1.089798 2.154444 3.415410 4.569202 4.837331 27 H 1.092481 2.150838 2.916561 4.197407 4.816394 28 H 1.091180 2.153081 2.759567 4.098502 4.832148 6 7 8 9 10 6 C 0.000000 7 C 1.387880 0.000000 8 H 2.141100 1.084401 0.000000 9 H 1.083831 2.141527 2.456981 0.000000 10 C 2.504104 3.781327 4.644135 2.711657 0.000000 11 C 3.687135 4.859032 5.778436 3.953406 1.395633 12 C 4.857745 6.120453 6.980041 4.914238 2.419986 13 C 5.164489 6.522078 7.268709 4.974358 2.823622 14 C 4.380268 5.750575 6.391973 4.038060 2.420112 15 C 3.027717 4.381727 5.049627 2.786197 1.394611 16 H 2.786505 4.040108 4.549860 2.366061 2.146118 17 H 5.048332 6.392331 6.917739 4.547650 3.396833 18 C 6.641402 8.009398 8.723547 6.373153 4.328433 19 H 7.160010 8.509837 9.240151 6.921015 4.835025 20 H 6.942862 8.329281 8.939101 6.514006 4.837179 21 H 7.199675 8.537940 9.304134 7.021602 4.813576 22 H 5.776338 6.979184 7.867760 5.889566 3.397149 23 H 3.950364 4.912287 5.888640 4.419325 2.146796 24 H 3.376026 3.845752 4.930133 4.276919 2.710717 25 H 3.846322 3.371788 4.272085 4.929996 4.642975 26 H 4.025463 2.642837 2.398528 4.698978 6.294814 27 H 4.376426 3.165635 3.355833 5.233543 6.270535 28 H 4.493933 3.314994 3.599157 5.410143 6.288580 11 12 13 14 15 11 C 0.000000 12 C 1.385937 0.000000 13 C 2.420473 1.393027 0.000000 14 C 2.761907 2.386113 1.391967 0.000000 15 C 2.391070 2.761729 2.420373 1.386987 0.000000 16 H 3.376647 3.845353 3.396159 2.141004 1.083801 17 H 3.846447 3.372131 2.143499 1.084579 2.140352 18 C 3.801178 2.521906 1.505003 2.523987 3.803302 19 H 4.058731 2.696900 2.153378 3.368877 4.534813 20 H 4.550831 3.390123 2.154229 2.673910 4.045312 21 H 4.266173 3.015887 2.150796 3.069407 4.304948 22 H 2.139746 1.084703 2.144215 3.371823 3.846349 23 H 1.083815 2.140304 3.396526 3.845405 3.376246 24 H 2.785803 4.036906 4.972503 4.914147 3.952434 25 H 5.047167 6.388874 7.266704 6.980776 5.778511 26 H 7.252342 8.586615 9.094040 8.341627 6.958756 27 H 6.930195 8.310745 9.065878 8.562845 7.230080 28 H 7.082795 8.443112 9.087342 8.474497 7.119067 16 17 18 19 20 16 H 0.000000 17 H 2.456483 0.000000 18 C 4.663929 2.724269 0.000000 19 H 5.469029 3.685165 1.090512 0.000000 20 H 4.730941 2.459523 1.090204 1.767673 0.000000 21 H 5.127816 3.193315 1.092884 1.761801 1.762737 22 H 4.930024 4.272161 2.720051 2.501972 3.715658 23 H 4.276920 4.929958 4.661534 4.748291 5.488025 24 H 4.421590 5.891369 6.356796 6.714817 7.114847 25 H 5.892473 7.870485 8.710927 9.082743 9.385630 26 H 6.544108 8.960085 10.592672 11.081793 10.949766 27 H 7.073800 9.343702 10.563067 10.910159 11.061556 28 H 6.846815 9.184176 10.581431 11.068255 11.078413 21 22 23 24 25 21 H 0.000000 22 H 3.105244 0.000000 23 H 5.080090 2.456218 0.000000 24 H 6.560595 4.549747 2.370492 0.000000 25 H 8.963742 6.915995 4.548018 2.456144 0.000000 26 H 11.058854 9.365267 7.087361 5.516553 3.756731 27 H 11.028818 8.926641 6.509686 4.975347 2.927079 28 H 10.904356 9.134873 6.785569 4.809925 2.622477 26 27 28 26 H 0.000000 27 H 1.764125 0.000000 28 H 1.766909 1.760870 0.000000 Stoichiometry C14H14 Framework group C1[X(C14H14)] Deg. of freedom 78 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 -5.069175 -0.013782 -0.008269 2 6 0 -3.564351 0.004005 0.005709 3 6 0 -2.844447 -1.120379 0.405997 4 6 0 -1.459432 -1.122714 0.404176 5 6 0 -0.740809 0.005098 0.001761 6 6 0 -1.460286 1.130647 -0.395673 7 6 0 -2.848160 1.128306 -0.392254 8 1 0 -3.384415 2.015108 -0.711536 9 1 0 -0.927526 2.012283 -0.732679 10 6 0 0.740801 0.004029 -0.000096 11 6 0 1.457674 -1.123328 -0.403770 12 6 0 2.843602 -1.121922 -0.408506 13 6 0 3.564406 0.001361 -0.009506 14 6 0 2.849017 1.126755 0.389591 15 6 0 1.462049 1.129954 0.396178 16 1 0 0.930147 2.012262 0.732687 17 1 0 3.386487 2.013992 0.706211 18 6 0 5.069183 -0.012970 0.012237 19 1 0 5.467910 -0.632592 -0.791693 20 1 0 5.474800 0.993011 -0.097405 21 1 0 5.439260 -0.419224 0.956905 22 1 0 3.377713 -2.006657 -0.737975 23 1 0 0.921507 -2.001615 -0.744054 24 1 0 -0.924033 -2.001758 0.743633 25 1 0 -3.380149 -2.005521 0.732499 26 1 0 -5.474896 0.989562 -0.136139 27 1 0 -5.442192 -0.633248 -0.827192 28 1 0 -5.465035 -0.425967 0.921286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8068593 0.3010688 0.2787298 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 781.4672076320 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.06D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 9.44D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-13362/124592/Gau-31477.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 -0.000004 0.000000 Ang= 0.01 deg. 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(RM062X) = -541.847019947 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045492 0.000003654 0.000004612 2 6 -0.000131491 -0.000001977 -0.000003603 3 6 0.000132691 0.000005763 0.000025948 4 6 -0.000099181 -0.000010335 0.000005896 5 6 0.000072863 0.000005980 0.000000311 6 6 -0.000132982 -0.000001566 -0.000002183 7 6 0.000153828 0.000008068 -0.000032964 8 1 -0.000027612 -0.000003809 0.000003739 9 1 0.000026287 0.000004828 0.000008402 10 6 0.000104775 0.000067017 -0.000007931 11 6 -0.000062114 -0.000034026 -0.000095349 12 6 -0.000042678 -0.000018171 0.000105420 13 6 0.000114522 0.000096084 -0.000002626 14 6 -0.000035756 -0.000076766 -0.000139880 15 6 -0.000062869 -0.000043139 0.000127403 16 1 0.000009010 0.000001208 -0.000012995 17 1 -0.000002069 0.000016917 0.000017374 18 6 -0.000047245 0.000006411 -0.000020111 19 1 0.000017542 -0.000053509 0.000006414 20 1 0.000048516 0.000016058 0.000014668 21 1 -0.000036086 0.000016817 0.000003375 22 1 -0.000009489 0.000008703 -0.000002914 23 1 0.000006922 -0.000010307 -0.000000410 24 1 0.000017618 0.000003094 -0.000001743 25 1 -0.000018941 -0.000008352 -0.000000429 26 1 0.000010299 0.000006223 0.000009686 27 1 0.000017159 -0.000007093 -0.000006543 28 1 0.000021974 0.000002226 -0.000003565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153828 RMS 0.000051701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083443 RMS 0.000022416 Search for a local minimum. Step number 5 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.12D-07 DEPred=-5.07D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.89D-02 DXMaxT set to 4.04D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00118 0.00699 0.01030 0.01573 0.01605 Eigenvalues --- 0.01804 0.01827 0.02155 0.02163 0.02194 Eigenvalues --- 0.02197 0.02203 0.02205 0.02215 0.02216 Eigenvalues --- 0.02228 0.02234 0.02236 0.02244 0.02247 Eigenvalues --- 0.02322 0.07148 0.07176 0.07236 0.07383 Eigenvalues --- 0.15973 0.15994 0.15995 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16029 0.16214 0.17017 0.22003 Eigenvalues --- 0.22929 0.23000 0.23565 0.24034 0.24304 Eigenvalues --- 0.24966 0.25000 0.25112 0.25318 0.30575 Eigenvalues --- 0.31061 0.31856 0.32313 0.33542 0.34398 Eigenvalues --- 0.34495 0.34531 0.34862 0.35324 0.35415 Eigenvalues --- 0.35458 0.35720 0.35731 0.35745 0.35795 Eigenvalues --- 0.35964 0.42604 0.42698 0.42873 0.42885 Eigenvalues --- 0.46429 0.46579 0.46750 0.46807 0.47421 Eigenvalues --- 0.47972 0.48001 0.65513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.27434096D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.30384 -1.59399 0.22252 0.06763 Iteration 1 RMS(Cart)= 0.00334244 RMS(Int)= 0.00001789 Iteration 2 RMS(Cart)= 0.00001851 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84403 0.00000 0.00001 -0.00001 0.00000 2.84403 R2 2.05942 -0.00001 0.00001 -0.00001 -0.00001 2.05941 R3 2.06449 0.00000 -0.00002 0.00001 -0.00001 2.06448 R4 2.06203 0.00001 0.00001 0.00000 0.00001 2.06204 R5 2.63394 0.00007 -0.00010 0.00005 -0.00005 2.63388 R6 2.62893 -0.00006 0.00013 -0.00007 0.00007 2.62900 R7 2.61731 -0.00001 0.00007 -0.00002 0.00005 2.61735 R8 2.05021 -0.00002 0.00001 -0.00001 0.00000 2.05021 R9 2.63907 -0.00004 -0.00003 -0.00002 -0.00005 2.63902 R10 2.04807 0.00001 -0.00001 0.00001 0.00000 2.04806 R11 2.63375 0.00004 0.00006 0.00001 0.00007 2.63382 R12 2.79984 -0.00001 -0.00005 0.00002 -0.00003 2.79981 R13 2.62271 0.00001 -0.00008 0.00003 -0.00005 2.62266 R14 2.04814 -0.00002 0.00000 0.00000 0.00000 2.04814 R15 2.04922 0.00002 -0.00001 0.00001 0.00001 2.04923 R16 2.63736 -0.00007 0.00029 -0.00012 0.00018 2.63754 R17 2.63543 0.00007 -0.00026 0.00009 -0.00017 2.63526 R18 2.61904 0.00006 -0.00028 0.00014 -0.00015 2.61890 R19 2.04811 0.00000 -0.00002 0.00001 -0.00001 2.04810 R20 2.63244 -0.00007 0.00026 -0.00010 0.00016 2.63260 R21 2.04979 0.00000 0.00000 -0.00002 -0.00002 2.04977 R22 2.63044 0.00008 -0.00026 0.00010 -0.00016 2.63028 R23 2.84404 0.00000 0.00013 -0.00006 0.00008 2.84412 R24 2.62103 -0.00008 0.00025 -0.00008 0.00016 2.62119 R25 2.04956 0.00000 0.00001 0.00001 0.00002 2.04958 R26 2.04809 0.00000 -0.00001 0.00002 0.00000 2.04809 R27 2.06077 -0.00004 -0.00022 0.00005 -0.00017 2.06060 R28 2.06019 -0.00004 -0.00012 0.00010 -0.00003 2.06016 R29 2.06525 -0.00003 -0.00022 0.00015 -0.00007 2.06519 A1 1.94170 0.00000 -0.00002 0.00002 -0.00001 1.94169 A2 1.93378 0.00001 0.00003 -0.00001 0.00002 1.93380 A3 1.93831 0.00000 -0.00002 0.00000 -0.00002 1.93829 A4 1.88281 0.00000 -0.00002 0.00003 0.00001 1.88282 A5 1.88880 0.00001 0.00000 0.00002 0.00001 1.88881 A6 1.87602 -0.00001 0.00003 -0.00005 -0.00002 1.87601 A7 2.10548 -0.00001 0.00004 -0.00001 0.00003 2.10552 A8 2.11958 0.00001 -0.00003 0.00001 -0.00002 2.11956 A9 2.05805 0.00000 -0.00001 0.00000 -0.00001 2.05803 A10 2.11470 -0.00004 0.00001 -0.00003 -0.00002 2.11468 A11 2.08236 0.00001 0.00005 0.00000 0.00004 2.08241 A12 2.08609 0.00003 -0.00006 0.00003 -0.00003 2.08606 A13 2.11016 0.00003 0.00001 0.00003 0.00004 2.11020 A14 2.08859 -0.00003 -0.00007 -0.00002 -0.00009 2.08850 A15 2.08410 -0.00001 0.00006 -0.00001 0.00005 2.08415 A16 2.05864 0.00001 -0.00002 0.00000 -0.00002 2.05862 A17 2.11105 -0.00001 -0.00006 0.00005 -0.00001 2.11104 A18 2.11350 0.00000 0.00008 -0.00005 0.00003 2.11352 A19 2.11082 -0.00004 0.00001 -0.00004 -0.00002 2.11080 A20 2.08500 0.00000 0.00002 -0.00004 -0.00002 2.08498 A21 2.08712 0.00004 -0.00004 0.00008 0.00003 2.08716 A22 2.11399 0.00004 0.00000 0.00003 0.00003 2.11403 A23 2.08351 0.00000 -0.00004 0.00001 -0.00004 2.08348 A24 2.08565 -0.00004 0.00004 -0.00004 0.00000 2.08566 A25 2.11134 -0.00001 -0.00023 0.00008 -0.00016 2.11118 A26 2.11324 0.00000 0.00028 -0.00008 0.00020 2.11343 A27 2.05860 0.00001 -0.00005 0.00000 -0.00004 2.05856 A28 2.11043 0.00001 0.00002 0.00000 0.00002 2.11045 A29 2.08438 -0.00001 -0.00010 -0.00001 -0.00011 2.08427 A30 2.08800 0.00000 0.00008 0.00001 0.00009 2.08809 A31 2.11446 -0.00001 0.00002 -0.00001 0.00001 2.11447 A32 2.08588 0.00000 0.00015 -0.00002 0.00013 2.08601 A33 2.08279 0.00001 -0.00016 0.00003 -0.00014 2.08265 A34 2.05797 0.00001 -0.00004 0.00000 -0.00003 2.05793 A35 2.11043 0.00001 -0.00006 0.00012 0.00006 2.11049 A36 2.11463 -0.00002 0.00009 -0.00013 -0.00004 2.11460 A37 2.11433 0.00000 0.00002 0.00000 0.00002 2.11435 A38 2.08334 -0.00002 0.00027 -0.00010 0.00017 2.08351 A39 2.08550 0.00002 -0.00029 0.00010 -0.00019 2.08531 A40 2.11058 -0.00001 0.00002 0.00000 0.00002 2.11060 A41 2.08479 -0.00001 0.00026 -0.00010 0.00016 2.08495 A42 2.08762 0.00002 -0.00029 0.00010 -0.00019 2.08743 A43 1.93943 0.00002 -0.00007 0.00007 0.00000 1.93943 A44 1.94095 0.00004 0.00015 0.00004 0.00019 1.94114 A45 1.93328 0.00000 -0.00007 -0.00004 -0.00011 1.93318 A46 1.89033 -0.00002 0.00005 0.00006 0.00011 1.89044 A47 1.87780 -0.00003 0.00006 -0.00005 0.00001 1.87781 A48 1.87963 -0.00003 -0.00012 -0.00009 -0.00021 1.87942 D1 2.92970 0.00000 0.00027 0.00021 0.00048 2.93017 D2 -0.22538 0.00000 0.00030 0.00017 0.00047 -0.22491 D3 -1.25905 0.00001 0.00025 0.00025 0.00050 -1.25855 D4 1.86907 0.00001 0.00028 0.00021 0.00049 1.86956 D5 0.82463 -0.00001 0.00030 0.00018 0.00048 0.82510 D6 -2.33045 -0.00001 0.00033 0.00014 0.00047 -2.32998 D7 3.12471 0.00000 -0.00002 0.00003 0.00002 3.12472 D8 -0.02611 0.00000 -0.00003 -0.00004 -0.00007 -0.02619 D9 -0.00387 0.00000 -0.00004 0.00007 0.00002 -0.00385 D10 3.12850 0.00000 -0.00006 -0.00001 -0.00006 3.12843 D11 -3.12465 0.00000 -0.00004 0.00000 -0.00004 -3.12469 D12 0.00951 0.00000 0.00004 -0.00001 0.00003 0.00954 D13 0.00381 0.00000 -0.00001 -0.00004 -0.00005 0.00377 D14 3.13798 0.00000 0.00007 -0.00005 0.00003 3.13800 D15 0.00146 0.00000 0.00009 -0.00015 -0.00007 0.00139 D16 3.11513 0.00000 0.00004 -0.00008 -0.00004 3.11509 D17 -3.13089 0.00000 0.00010 -0.00008 0.00002 -3.13087 D18 -0.01721 0.00000 0.00005 0.00000 0.00005 -0.01717 D19 0.00109 0.00000 -0.00007 0.00021 0.00014 0.00122 D20 3.14115 0.00000 -0.00007 0.00006 -0.00001 3.14114 D21 -3.11265 0.00000 -0.00002 0.00013 0.00011 -3.11254 D22 0.02741 0.00000 -0.00002 -0.00002 -0.00004 0.02737 D23 -0.00114 0.00000 0.00002 -0.00018 -0.00016 -0.00130 D24 -3.11911 0.00000 0.00019 -0.00020 -0.00001 -3.11912 D25 -3.14120 0.00000 0.00002 -0.00003 -0.00001 -3.14121 D26 0.02402 0.00000 0.00019 -0.00005 0.00014 0.02416 D27 0.68516 0.00001 -0.00019 0.00065 0.00046 0.68562 D28 -2.46073 0.00000 -0.00027 0.00060 0.00033 -2.46041 D29 -2.45801 0.00001 -0.00019 0.00050 0.00030 -2.45771 D30 0.67928 0.00000 -0.00027 0.00044 0.00018 0.67945 D31 -0.00135 0.00000 0.00002 0.00010 0.00012 -0.00123 D32 -3.13551 0.00000 -0.00006 0.00011 0.00005 -3.13546 D33 3.11658 0.00000 -0.00015 0.00012 -0.00003 3.11655 D34 -0.01757 0.00000 -0.00023 0.00012 -0.00011 -0.01768 D35 3.13854 0.00000 -0.00009 0.00009 0.00000 3.13854 D36 0.02682 -0.00001 -0.00004 0.00005 0.00001 0.02683 D37 0.00111 0.00000 -0.00002 0.00014 0.00013 0.00124 D38 -3.11060 0.00000 0.00003 0.00010 0.00013 -3.11047 D39 -3.13836 0.00000 0.00004 -0.00019 -0.00014 -3.13851 D40 0.02487 0.00000 0.00012 -0.00009 0.00002 0.02489 D41 -0.00095 0.00000 -0.00003 -0.00023 -0.00027 -0.00121 D42 -3.12090 0.00000 0.00004 -0.00014 -0.00010 -3.12100 D43 0.00174 0.00000 0.00015 -0.00011 0.00004 0.00178 D44 -3.12884 0.00000 0.00004 -0.00003 0.00001 -3.12883 D45 3.11340 0.00001 0.00010 -0.00007 0.00003 3.11342 D46 -0.01718 0.00001 -0.00001 0.00001 0.00000 -0.01719 D47 -0.00466 0.00000 -0.00022 0.00016 -0.00006 -0.00472 D48 3.11785 -0.00001 -0.00030 -0.00027 -0.00057 3.11728 D49 3.12594 -0.00001 -0.00011 0.00008 -0.00003 3.12591 D50 -0.03474 -0.00001 -0.00019 -0.00035 -0.00054 -0.03527 D51 0.00483 0.00000 0.00017 -0.00025 -0.00008 0.00475 D52 3.14012 0.00001 0.00020 -0.00009 0.00012 3.14023 D53 -3.11763 0.00001 0.00025 0.00018 0.00042 -3.11721 D54 0.01766 0.00001 0.00028 0.00034 0.00062 0.01828 D55 0.58931 -0.00003 -0.00829 -0.00398 -0.01227 0.57704 D56 2.69658 -0.00001 -0.00817 -0.00383 -0.01200 2.68457 D57 -1.49699 -0.00001 -0.00827 -0.00395 -0.01222 -1.50921 D58 -2.57199 -0.00003 -0.00837 -0.00442 -0.01279 -2.58478 D59 -0.46473 -0.00001 -0.00825 -0.00427 -0.01252 -0.47724 D60 1.62489 -0.00001 -0.00835 -0.00439 -0.01273 1.61216 D61 -0.00209 0.00000 -0.00005 0.00029 0.00025 -0.00184 D62 3.11783 0.00000 -0.00011 0.00020 0.00009 3.11792 D63 -3.13737 0.00000 -0.00008 0.00013 0.00005 -3.13731 D64 -0.01745 -0.00001 -0.00015 0.00004 -0.00011 -0.01755 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.021975 0.001800 NO RMS Displacement 0.003342 0.001200 NO Predicted change in Energy=-4.640848D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003304 -0.004491 -0.000202 2 6 0 0.000428 0.000448 1.504782 3 6 0 1.198302 0.002923 2.217345 4 6 0 1.208428 0.027462 3.602135 5 6 0 0.015507 0.048856 4.327892 6 6 0 -1.182584 0.043224 3.615778 7 6 0 -1.187787 0.018696 2.228153 8 1 0 -2.133540 0.020599 1.697603 9 1 0 -2.122679 0.080660 4.153836 10 6 0 0.025089 0.074536 5.809235 11 6 0 0.961662 0.837714 6.508122 12 6 0 0.967557 0.863926 7.893722 13 6 0 0.042436 0.129501 8.632320 14 6 0 -0.893679 -0.628563 7.934917 15 6 0 -0.903427 -0.657924 6.548188 16 1 0 -1.629572 -1.274128 6.030852 17 1 0 -1.624234 -1.210505 8.486248 18 6 0 0.073045 0.137165 10.137031 19 1 0 0.408634 1.102067 10.518296 20 1 0 -0.912939 -0.071337 10.552813 21 1 0 0.760229 -0.624193 10.514433 22 1 0 1.698116 1.474294 8.413619 23 1 0 1.675812 1.439042 5.957634 24 1 0 2.153515 0.003881 4.132090 25 1 0 2.138275 -0.023515 1.676229 26 1 0 -0.988992 -0.219047 -0.396393 27 1 0 0.317672 0.966169 -0.390711 28 1 0 0.695054 -0.753773 -0.388459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504995 0.000000 3 C 2.519045 1.393791 0.000000 4 C 3.798707 2.420513 1.385044 0.000000 5 C 4.328440 2.823566 2.419819 1.396511 0.000000 6 C 3.805774 2.420259 2.761495 2.391103 1.393758 7 C 2.526816 1.391206 2.386165 2.762200 2.420275 8 H 2.729335 2.142756 3.372182 3.846561 3.396707 9 H 4.667235 3.395807 3.845121 3.376904 2.145494 10 C 5.810015 4.305161 3.779316 2.504756 1.481596 11 C 6.632197 5.163177 4.377630 3.026907 2.504179 12 C 7.999873 6.519163 5.745940 4.378974 3.779667 13 C 8.633650 7.128830 6.519505 5.164563 4.305267 14 C 8.010003 6.522401 6.120930 4.860270 3.781024 15 C 6.643083 5.165884 4.859031 3.689026 2.504734 16 H 6.375882 4.976621 4.916357 3.955635 2.712313 17 H 8.724860 7.269580 6.981279 5.780233 4.643992 18 C 10.138463 8.633637 8.000353 6.633702 5.810095 19 H 10.584307 9.089754 8.410558 7.044695 6.291653 20 H 10.592927 9.094299 8.599005 7.267867 6.294927 21 H 10.560044 9.063183 8.332278 6.957400 6.267447 22 H 8.709280 7.265424 6.388157 5.048118 4.642866 23 H 6.354280 4.970347 4.034875 2.785567 2.710219 24 H 4.658252 3.396843 2.139786 1.083789 2.147427 25 H 2.714569 2.144845 1.084922 2.139235 3.397455 26 H 1.089795 2.154437 3.415429 4.569206 4.837320 27 H 1.092477 2.150850 2.916386 4.197312 4.816428 28 H 1.091185 2.153071 2.759721 4.098624 4.832180 6 7 8 9 10 6 C 0.000000 7 C 1.387851 0.000000 8 H 2.141080 1.084405 0.000000 9 H 1.083830 2.141522 2.456991 0.000000 10 C 2.504138 3.781314 4.644147 2.711695 0.000000 11 C 3.687094 4.858915 5.778325 3.953348 1.395727 12 C 4.857722 6.120343 6.979964 4.914246 2.420014 13 C 5.164669 6.522199 7.268908 4.974628 2.823673 14 C 4.380608 5.750878 6.392397 4.038566 2.420125 15 C 3.027964 4.381938 5.049925 2.786576 1.394521 16 H 2.787077 4.040679 4.550533 2.366812 2.146138 17 H 5.048601 6.392587 6.918143 4.548115 3.396762 18 C 6.641700 8.009625 8.723907 6.373620 4.328515 19 H 7.162254 8.511681 9.243205 6.925112 4.835099 20 H 6.943219 8.329683 8.939411 6.514099 4.837635 21 H 7.198015 8.536423 9.301943 7.018916 4.813267 22 H 5.776302 6.979053 7.867635 5.889520 3.397228 23 H 3.950066 4.911884 5.888209 4.418984 2.146808 24 H 3.376046 3.845711 4.930096 4.276939 2.710721 25 H 3.846350 3.371808 4.272096 4.930022 4.642942 26 H 4.025392 2.642780 2.398383 4.698899 6.294790 27 H 4.376591 3.165842 3.356128 5.233769 6.270562 28 H 4.493845 3.314884 3.598923 5.410022 6.288590 11 12 13 14 15 11 C 0.000000 12 C 1.385860 0.000000 13 C 2.420487 1.393110 0.000000 14 C 2.761883 2.386089 1.391885 0.000000 15 C 2.391045 2.761715 2.420392 1.387073 0.000000 16 H 3.376708 3.845340 3.396088 2.140970 1.083804 17 H 3.846432 3.372200 2.143535 1.084589 2.140323 18 C 3.801235 2.522057 1.505043 2.523926 3.803348 19 H 4.056749 2.693974 2.153344 3.371194 4.536609 20 H 4.549728 3.388473 2.154385 2.676613 4.047369 21 H 4.269458 3.020862 2.150729 3.064203 4.301161 22 H 2.139746 1.084692 2.144196 3.371730 3.846324 23 H 1.083809 2.140285 3.396580 3.845376 3.376165 24 H 2.785915 4.036836 4.972374 4.913946 3.952267 25 H 5.047111 6.388689 7.266578 6.980688 5.778444 26 H 7.252181 8.586439 9.094118 8.341913 6.958962 27 H 6.930016 8.310513 9.065917 8.563096 7.230289 28 H 7.082849 8.443088 9.087383 8.474570 7.119087 16 17 18 19 20 16 H 0.000000 17 H 2.456225 0.000000 18 C 4.663835 2.724345 0.000000 19 H 5.471539 3.689141 1.090421 0.000000 20 H 4.733751 2.464617 1.090189 1.767660 0.000000 21 H 5.122115 3.184802 1.092850 1.761705 1.762560 22 H 4.930000 4.272169 2.720096 2.496194 3.712511 23 H 4.276940 4.929938 4.661664 4.745411 5.486215 24 H 4.421578 5.891079 6.356527 6.710756 7.115792 25 H 5.892660 7.870310 8.710693 9.079688 9.386477 26 H 6.544694 8.960348 10.592820 11.082831 10.950467 27 H 7.074402 9.343945 10.563164 10.910232 11.061263 28 H 6.847058 9.184123 10.581428 11.067225 11.079838 21 22 23 24 25 21 H 0.000000 22 H 3.113953 0.000000 23 H 5.085239 2.456339 0.000000 24 H 6.562776 4.549834 2.370759 0.000000 25 H 8.965137 6.915894 4.547897 2.456061 0.000000 26 H 11.057579 9.365055 7.086896 5.516540 3.756834 27 H 11.029382 8.926367 6.509196 4.975143 2.926826 28 H 10.903857 9.134932 6.785515 4.810043 2.622804 26 27 28 26 H 0.000000 27 H 1.764126 0.000000 28 H 1.766920 1.760858 0.000000 Stoichiometry C14H14 Framework group C1[X(C14H14)] Deg. of freedom 78 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 -5.069199 -0.013997 -0.008145 2 6 0 -3.564376 0.003886 0.005796 3 6 0 -2.844367 -1.120338 0.406247 4 6 0 -1.459326 -1.122513 0.404387 5 6 0 -0.740813 0.005241 0.001704 6 6 0 -1.460425 1.130712 -0.395831 7 6 0 -2.848269 1.128201 -0.392401 8 1 0 -3.384640 2.014897 -0.711794 9 1 0 -0.927743 2.012316 -0.733043 10 6 0 0.740782 0.004283 -0.000158 11 6 0 1.457598 -1.123115 -0.404140 12 6 0 2.843450 -1.121834 -0.408959 13 6 0 3.564437 0.001342 -0.009696 14 6 0 2.849188 1.126643 0.389626 15 6 0 1.462134 1.130022 0.396139 16 1 0 0.930503 2.012435 0.732808 17 1 0 3.386586 2.013892 0.706371 18 6 0 5.069242 -0.013298 0.012668 19 1 0 5.467929 -0.642871 -0.783389 20 1 0 5.475459 0.991047 -0.108943 21 1 0 5.438766 -0.408089 0.962358 22 1 0 3.377575 -2.006470 -0.738633 23 1 0 0.921249 -2.001226 -0.744571 24 1 0 -0.923899 -2.001468 0.744027 25 1 0 -3.379932 -2.005474 0.732991 26 1 0 -5.474973 0.989240 -0.136659 27 1 0 -5.442214 -0.634028 -0.826636 28 1 0 -5.465001 -0.425607 0.921695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8068762 0.3010613 0.2787295 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 781.4642773418 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.06D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 9.45D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-13362/124592/Gau-31477.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000178 -0.000003 0.000001 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -541.847020890 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040796 0.000000001 0.000006656 2 6 -0.000159153 0.000005978 0.000002123 3 6 0.000135784 -0.000001680 0.000046810 4 6 -0.000080209 -0.000004110 -0.000014544 5 6 0.000038534 -0.000021889 -0.000014443 6 6 -0.000110747 0.000013726 0.000024075 7 6 0.000161218 -0.000000256 -0.000062507 8 1 -0.000026299 -0.000002500 0.000005590 9 1 0.000024395 0.000000453 0.000008520 10 6 0.000199949 0.000165552 0.000008008 11 6 -0.000109867 -0.000074727 -0.000195700 12 6 -0.000090807 -0.000053165 0.000210783 13 6 0.000223449 0.000150415 0.000011212 14 6 -0.000103240 -0.000098237 -0.000239492 15 6 -0.000103782 -0.000095461 0.000233902 16 1 0.000013834 0.000006887 -0.000027506 17 1 0.000007412 0.000018141 0.000031349 18 6 -0.000060522 -0.000000608 -0.000070412 19 1 0.000020843 -0.000019568 0.000019561 20 1 0.000019060 0.000003318 0.000017274 21 1 -0.000010173 0.000001438 0.000007661 22 1 -0.000003837 0.000011902 -0.000014395 23 1 0.000012926 -0.000006522 0.000003678 24 1 0.000015542 0.000004622 0.000006140 25 1 -0.000020054 -0.000005950 -0.000002295 26 1 0.000009741 0.000004369 0.000007847 27 1 0.000016972 -0.000004896 -0.000005708 28 1 0.000019829 0.000002765 -0.000004187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239492 RMS 0.000078680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146965 RMS 0.000033034 Search for a local minimum. Step number 6 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.44D-07 DEPred=-4.64D-07 R= 2.03D+00 Trust test= 2.03D+00 RLast= 3.05D-02 DXMaxT set to 4.04D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00059 0.00699 0.01028 0.01572 0.01606 Eigenvalues --- 0.01803 0.01821 0.02155 0.02162 0.02194 Eigenvalues --- 0.02197 0.02203 0.02204 0.02214 0.02216 Eigenvalues --- 0.02225 0.02229 0.02237 0.02245 0.02246 Eigenvalues --- 0.02295 0.07148 0.07167 0.07237 0.07283 Eigenvalues --- 0.15991 0.15994 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16015 0.16046 0.16302 0.16719 0.22004 Eigenvalues --- 0.22423 0.22976 0.23011 0.24017 0.24256 Eigenvalues --- 0.24962 0.25000 0.25055 0.25659 0.30600 Eigenvalues --- 0.31070 0.31855 0.32251 0.33903 0.34398 Eigenvalues --- 0.34474 0.34534 0.34848 0.35309 0.35381 Eigenvalues --- 0.35458 0.35721 0.35730 0.35737 0.35807 Eigenvalues --- 0.35868 0.42604 0.42716 0.42879 0.42885 Eigenvalues --- 0.46461 0.46537 0.46717 0.46871 0.47498 Eigenvalues --- 0.47981 0.48012 0.74364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.11320990D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.60926 -4.33476 1.26863 0.61126 -0.15441 Iteration 1 RMS(Cart)= 0.00526976 RMS(Int)= 0.00004199 Iteration 2 RMS(Cart)= 0.00004348 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84403 0.00000 -0.00003 0.00001 -0.00002 2.84401 R2 2.05941 -0.00001 -0.00007 0.00002 -0.00005 2.05937 R3 2.06448 0.00000 0.00001 -0.00001 0.00001 2.06449 R4 2.06204 0.00001 0.00005 0.00000 0.00005 2.06209 R5 2.63388 0.00008 0.00023 -0.00005 0.00017 2.63406 R6 2.62900 -0.00008 -0.00025 0.00008 -0.00017 2.62882 R7 2.61735 -0.00002 -0.00001 -0.00003 -0.00004 2.61731 R8 2.05021 -0.00002 -0.00008 0.00003 -0.00005 2.05015 R9 2.63902 -0.00003 -0.00018 0.00007 -0.00011 2.63892 R10 2.04806 0.00002 0.00006 0.00000 0.00006 2.04813 R11 2.63382 0.00002 0.00016 -0.00009 0.00007 2.63389 R12 2.79981 0.00000 -0.00003 0.00000 -0.00003 2.79978 R13 2.62266 0.00003 0.00004 0.00002 0.00005 2.62271 R14 2.04814 -0.00002 -0.00007 0.00002 -0.00005 2.04809 R15 2.04923 0.00002 0.00010 -0.00003 0.00007 2.04930 R16 2.63754 -0.00014 -0.00024 -0.00018 -0.00041 2.63713 R17 2.63526 0.00013 0.00024 0.00014 0.00038 2.63564 R18 2.61890 0.00012 0.00026 0.00010 0.00036 2.61926 R19 2.04810 0.00000 0.00001 0.00000 0.00001 2.04812 R20 2.63260 -0.00013 -0.00026 -0.00012 -0.00037 2.63222 R21 2.04977 0.00000 -0.00005 0.00001 -0.00004 2.04973 R22 2.63028 0.00014 0.00023 0.00019 0.00042 2.63070 R23 2.84412 -0.00003 -0.00026 0.00017 -0.00008 2.84403 R24 2.62119 -0.00015 -0.00025 -0.00015 -0.00041 2.62078 R25 2.04958 0.00000 0.00005 -0.00002 0.00003 2.04960 R26 2.04809 0.00000 0.00003 -0.00002 0.00001 2.04810 R27 2.06060 0.00000 -0.00013 0.00000 -0.00012 2.06048 R28 2.06016 -0.00001 0.00003 0.00002 0.00004 2.06020 R29 2.06519 0.00000 0.00010 -0.00010 0.00000 2.06519 A1 1.94169 0.00000 0.00007 -0.00003 0.00005 1.94174 A2 1.93380 0.00001 0.00002 0.00002 0.00003 1.93384 A3 1.93829 0.00000 -0.00008 0.00001 -0.00006 1.93823 A4 1.88282 0.00000 0.00014 -0.00004 0.00010 1.88293 A5 1.88881 0.00001 0.00015 -0.00006 0.00009 1.88891 A6 1.87601 -0.00001 -0.00031 0.00009 -0.00022 1.87579 A7 2.10552 -0.00001 -0.00001 -0.00007 -0.00007 2.10544 A8 2.11956 0.00001 0.00003 0.00003 0.00006 2.11961 A9 2.05803 0.00000 -0.00002 0.00004 0.00002 2.05805 A10 2.11468 -0.00003 -0.00026 0.00008 -0.00017 2.11450 A11 2.08241 0.00000 0.00004 -0.00002 0.00002 2.08243 A12 2.08606 0.00003 0.00021 -0.00006 0.00015 2.08621 A13 2.11020 0.00002 0.00024 -0.00012 0.00012 2.11032 A14 2.08850 -0.00001 -0.00024 0.00016 -0.00008 2.08842 A15 2.08415 -0.00001 0.00000 -0.00004 -0.00004 2.08411 A16 2.05862 0.00001 0.00003 0.00005 0.00009 2.05871 A17 2.11104 -0.00001 0.00002 -0.00014 -0.00012 2.11092 A18 2.11352 0.00000 -0.00005 0.00008 0.00003 2.11356 A19 2.11080 -0.00004 -0.00030 0.00007 -0.00023 2.11057 A20 2.08498 0.00000 -0.00013 0.00007 -0.00006 2.08492 A21 2.08716 0.00004 0.00043 -0.00014 0.00029 2.08745 A22 2.11403 0.00003 0.00030 -0.00012 0.00018 2.11421 A23 2.08348 0.00000 0.00000 0.00004 0.00004 2.08351 A24 2.08566 -0.00004 -0.00030 0.00008 -0.00021 2.08544 A25 2.11118 0.00001 -0.00004 0.00002 -0.00003 2.11115 A26 2.11343 -0.00003 0.00001 -0.00008 -0.00007 2.11336 A27 2.05856 0.00002 0.00003 0.00006 0.00010 2.05866 A28 2.11045 0.00000 0.00004 -0.00004 0.00000 2.11045 A29 2.08427 0.00000 -0.00010 0.00009 -0.00002 2.08425 A30 2.08809 -0.00001 0.00007 -0.00005 0.00002 2.08811 A31 2.11447 -0.00002 -0.00011 0.00004 -0.00007 2.11440 A32 2.08601 -0.00001 0.00008 -0.00012 -0.00004 2.08597 A33 2.08265 0.00002 0.00003 0.00009 0.00012 2.08277 A34 2.05793 0.00001 0.00010 -0.00004 0.00007 2.05800 A35 2.11049 0.00003 0.00025 0.00022 0.00047 2.11096 A36 2.11460 -0.00005 -0.00036 -0.00018 -0.00055 2.11405 A37 2.11435 0.00000 -0.00002 0.00001 0.00000 2.11435 A38 2.08351 -0.00004 -0.00018 -0.00005 -0.00023 2.08328 A39 2.08531 0.00004 0.00020 0.00003 0.00023 2.08554 A40 2.11060 -0.00002 -0.00005 -0.00004 -0.00009 2.11051 A41 2.08495 -0.00002 -0.00011 -0.00005 -0.00017 2.08478 A42 2.08743 0.00004 0.00016 0.00010 0.00026 2.08769 A43 1.93943 0.00003 0.00028 0.00004 0.00032 1.93974 A44 1.94114 0.00003 0.00049 -0.00007 0.00042 1.94156 A45 1.93318 0.00000 -0.00031 0.00005 -0.00026 1.93292 A46 1.89044 -0.00001 0.00021 0.00000 0.00020 1.89065 A47 1.87781 -0.00002 -0.00027 0.00004 -0.00023 1.87757 A48 1.87942 -0.00002 -0.00043 -0.00005 -0.00048 1.87894 D1 2.93017 0.00000 0.00066 0.00019 0.00085 2.93102 D2 -0.22491 0.00000 0.00081 0.00011 0.00091 -0.22399 D3 -1.25855 0.00001 0.00090 0.00014 0.00104 -1.25751 D4 1.86956 0.00001 0.00104 0.00006 0.00110 1.87065 D5 0.82510 -0.00001 0.00047 0.00027 0.00074 0.82584 D6 -2.32998 -0.00001 0.00062 0.00019 0.00081 -2.32917 D7 3.12472 0.00000 0.00005 -0.00006 -0.00001 3.12471 D8 -0.02619 0.00000 -0.00011 0.00005 -0.00006 -0.02625 D9 -0.00385 0.00000 -0.00010 0.00002 -0.00007 -0.00392 D10 3.12843 0.00000 -0.00025 0.00013 -0.00012 3.12831 D11 -3.12469 0.00000 -0.00012 0.00001 -0.00011 -3.12480 D12 0.00954 0.00000 0.00006 -0.00007 -0.00001 0.00954 D13 0.00377 0.00000 0.00002 -0.00007 -0.00005 0.00372 D14 3.13800 0.00000 0.00020 -0.00015 0.00005 3.13806 D15 0.00139 0.00000 -0.00004 0.00021 0.00017 0.00156 D16 3.11509 0.00000 0.00009 0.00008 0.00017 3.11526 D17 -3.13087 0.00000 0.00012 0.00010 0.00022 -3.13065 D18 -0.01717 0.00000 0.00025 -0.00002 0.00022 -0.01694 D19 0.00122 0.00000 0.00025 -0.00039 -0.00014 0.00109 D20 3.14114 0.00000 0.00008 -0.00010 -0.00002 3.14112 D21 -3.11254 0.00000 0.00012 -0.00026 -0.00014 -3.11269 D22 0.02737 0.00000 -0.00004 0.00002 -0.00002 0.02735 D23 -0.00130 0.00000 -0.00032 0.00034 0.00002 -0.00129 D24 -3.11912 0.00000 -0.00024 0.00026 0.00002 -3.11910 D25 -3.14121 0.00000 -0.00016 0.00005 -0.00010 -3.14132 D26 0.02416 0.00000 -0.00007 -0.00003 -0.00010 0.02406 D27 0.68562 0.00001 0.00186 0.00003 0.00190 0.68751 D28 -2.46041 0.00001 0.00175 0.00022 0.00198 -2.45843 D29 -2.45771 0.00001 0.00169 0.00033 0.00202 -2.45569 D30 0.67945 0.00001 0.00158 0.00052 0.00210 0.68155 D31 -0.00123 0.00000 0.00019 -0.00011 0.00008 -0.00115 D32 -3.13546 0.00000 0.00001 -0.00003 -0.00002 -3.13548 D33 3.11655 0.00000 0.00010 -0.00003 0.00007 3.11662 D34 -0.01768 0.00000 -0.00008 0.00005 -0.00003 -0.01771 D35 3.13854 0.00000 0.00018 -0.00004 0.00014 3.13868 D36 0.02683 0.00000 -0.00013 0.00006 -0.00008 0.02675 D37 0.00124 0.00000 0.00029 -0.00022 0.00007 0.00131 D38 -3.11047 0.00000 -0.00003 -0.00013 -0.00015 -3.11062 D39 -3.13851 0.00000 -0.00039 0.00007 -0.00033 -3.13883 D40 0.02489 0.00000 -0.00007 -0.00018 -0.00024 0.02464 D41 -0.00121 0.00000 -0.00050 0.00025 -0.00025 -0.00147 D42 -3.12100 0.00000 -0.00017 0.00000 -0.00017 -3.12117 D43 0.00178 0.00000 0.00012 0.00018 0.00030 0.00208 D44 -3.12883 0.00000 0.00025 -0.00010 0.00015 -3.12867 D45 3.11342 0.00001 0.00043 0.00009 0.00052 3.11395 D46 -0.01719 0.00001 0.00057 -0.00019 0.00037 -0.01681 D47 -0.00472 -0.00001 -0.00031 -0.00016 -0.00047 -0.00519 D48 3.11728 -0.00001 -0.00099 -0.00011 -0.00110 3.11619 D49 3.12591 -0.00001 -0.00044 0.00012 -0.00032 3.12558 D50 -0.03527 -0.00001 -0.00112 0.00017 -0.00095 -0.03622 D51 0.00475 0.00000 0.00009 0.00019 0.00028 0.00503 D52 3.14023 0.00000 0.00043 -0.00007 0.00035 3.14058 D53 -3.11721 0.00000 0.00077 0.00013 0.00090 -3.11631 D54 0.01828 0.00000 0.00110 -0.00013 0.00097 0.01924 D55 0.57704 -0.00002 -0.01758 -0.00225 -0.01983 0.55721 D56 2.68457 0.00000 -0.01680 -0.00227 -0.01907 2.66550 D57 -1.50921 -0.00001 -0.01722 -0.00235 -0.01957 -1.52878 D58 -2.58478 -0.00002 -0.01828 -0.00219 -0.02047 -2.60525 D59 -0.47724 0.00000 -0.01750 -0.00222 -0.01971 -0.49696 D60 1.61216 -0.00001 -0.01792 -0.00229 -0.02021 1.59194 D61 -0.00184 0.00000 0.00032 -0.00024 0.00008 -0.00176 D62 3.11792 0.00000 -0.00001 0.00000 -0.00001 3.11791 D63 -3.13731 0.00000 -0.00002 0.00003 0.00001 -3.13731 D64 -0.01755 0.00000 -0.00035 0.00027 -0.00008 -0.01764 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.033440 0.001800 NO RMS Displacement 0.005270 0.001200 NO Predicted change in Energy=-6.681471D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003604 -0.004944 -0.000112 2 6 0 0.000498 0.000311 1.504860 3 6 0 1.198394 0.003065 2.217563 4 6 0 1.208167 0.027912 3.602328 5 6 0 0.015197 0.049141 4.327900 6 6 0 -1.182896 0.043199 3.615716 7 6 0 -1.187712 0.018508 2.228064 8 1 0 -2.133464 0.020147 1.697438 9 1 0 -2.122966 0.080522 4.153773 10 6 0 0.024760 0.075123 5.809222 11 6 0 0.959572 0.840345 6.507798 12 6 0 0.965584 0.866731 7.893585 13 6 0 0.042508 0.130122 8.632194 14 6 0 -0.892285 -0.630054 7.934873 15 6 0 -0.902270 -0.659410 6.548362 16 1 0 -1.627101 -1.277086 6.030927 17 1 0 -1.621428 -1.213441 8.486576 18 6 0 0.073527 0.136413 10.136859 19 1 0 0.426330 1.094778 10.518885 20 1 0 -0.915656 -0.055382 10.553149 21 1 0 0.747317 -0.637226 10.513444 22 1 0 1.694755 1.478897 8.413265 23 1 0 1.672443 1.443038 5.957132 24 1 0 2.153201 0.004706 4.132463 25 1 0 2.138400 -0.023444 1.676561 26 1 0 -0.988751 -0.218836 -0.396451 27 1 0 0.318931 0.965333 -0.390811 28 1 0 0.694971 -0.754781 -0.388052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504984 0.000000 3 C 2.519061 1.393883 0.000000 4 C 3.798635 2.420455 1.385022 0.000000 5 C 4.328366 2.823501 2.419835 1.396454 0.000000 6 C 3.805826 2.420325 2.761699 2.391150 1.393797 7 C 2.526767 1.391114 2.386180 2.762052 2.420174 8 H 2.729352 2.142725 3.372254 3.846449 3.396604 9 H 4.667373 3.395920 3.845301 3.376878 2.145471 10 C 5.809925 4.305081 3.779236 2.504609 1.481581 11 C 6.631839 5.162836 4.377693 3.027145 2.503957 12 C 7.999729 6.519040 5.746072 4.379195 3.779655 13 C 8.633450 7.128640 6.519180 5.164181 4.305142 14 C 8.009829 6.522230 6.120409 4.859605 3.780883 15 C 6.643150 5.165959 4.858753 3.688560 2.504843 16 H 6.375812 4.976555 4.915684 3.954726 2.712254 17 H 8.724968 7.269677 6.980817 5.779571 4.644054 18 C 10.138198 8.633381 7.999898 6.633196 5.809907 19 H 10.584771 9.090205 8.408321 7.041891 6.292112 20 H 10.593343 9.094723 8.599688 7.268527 6.295327 21 H 10.558776 9.061941 8.332771 6.958327 6.266422 22 H 8.709001 7.265177 6.388363 5.048489 4.642771 23 H 6.353773 4.969868 4.035173 2.786258 2.709947 24 H 4.658223 3.396829 2.139743 1.083822 2.147377 25 H 2.714578 2.144918 1.084895 2.139286 3.397478 26 H 1.089771 2.154441 3.415539 4.569197 4.837273 27 H 1.092480 2.150868 2.915995 4.196982 4.816419 28 H 1.091211 2.153038 2.759890 4.098672 4.832037 6 7 8 9 10 6 C 0.000000 7 C 1.387880 0.000000 8 H 2.141005 1.084441 0.000000 9 H 1.083804 2.141705 2.457100 0.000000 10 C 2.504181 3.781268 4.644107 2.711691 0.000000 11 C 3.686428 4.858227 5.777470 3.952316 1.395509 12 C 4.857400 6.119991 6.979473 4.913599 2.419991 13 C 5.164710 6.522176 7.268961 4.974735 2.823563 14 C 4.380964 5.751137 6.392877 4.039332 2.420049 15 C 3.028667 4.382468 5.050653 2.787768 1.394723 16 H 2.788139 4.041459 4.551741 2.369111 2.146222 17 H 5.049429 6.393339 6.919272 4.549622 3.396845 18 C 6.641732 8.009599 8.723999 6.373776 4.328346 19 H 7.165833 8.514763 9.247989 6.931253 4.835481 20 H 6.943279 8.329857 8.939373 6.513684 4.838002 21 H 7.194953 8.533571 9.298010 7.014206 4.812404 22 H 5.775689 6.978400 7.866737 5.888439 3.397132 23 H 3.949018 4.910776 5.886811 4.417429 2.146609 24 H 3.376100 3.845598 4.930018 4.276891 2.710487 25 H 3.846527 3.371786 4.272137 4.930175 4.642852 26 H 4.025398 2.642725 2.398301 4.698999 6.294759 27 H 4.376993 3.166221 3.356843 5.234405 6.270520 28 H 4.493697 3.314594 3.598586 5.409868 6.288412 11 12 13 14 15 11 C 0.000000 12 C 1.386051 0.000000 13 C 2.420429 1.392912 0.000000 14 C 2.761881 2.386157 1.392107 0.000000 15 C 2.391102 2.761813 2.420398 1.386858 0.000000 16 H 3.376654 3.845447 3.396236 2.140938 1.083809 17 H 3.846447 3.372148 2.143607 1.084604 2.140283 18 C 3.801405 2.522184 1.504998 2.523690 3.803003 19 H 4.054368 2.689796 2.153481 3.375042 4.539538 20 H 4.547930 3.385652 2.154660 2.680703 4.050106 21 H 4.274747 3.028727 2.150507 3.055712 4.294590 22 H 2.139871 1.084669 2.144072 3.371841 3.846396 23 H 1.083817 2.140474 3.396527 3.845387 3.376240 24 H 2.786621 4.037271 4.971753 4.912863 3.951395 25 H 5.047437 6.388997 7.266166 6.979935 5.777938 26 H 7.251653 8.586184 9.094047 8.342023 6.959310 27 H 6.929419 8.310180 9.065793 8.563253 7.230715 28 H 7.082880 8.443224 9.087001 8.473843 7.118575 16 17 18 19 20 16 H 0.000000 17 H 2.456480 0.000000 18 C 4.663560 2.723676 0.000000 19 H 5.475772 3.694789 1.090357 0.000000 20 H 4.738060 2.471830 1.090213 1.767757 0.000000 21 H 5.112752 3.170358 1.092852 1.761505 1.762270 22 H 4.930082 4.272134 2.720555 2.487988 3.707743 23 H 4.276858 4.929965 4.661966 4.741695 5.483329 24 H 4.420162 5.889822 6.355719 6.704977 7.116650 25 H 5.891614 7.869479 8.710103 9.075697 9.387337 26 H 6.545118 8.960897 10.592698 11.084790 10.951064 27 H 7.074899 9.344519 10.563104 10.910992 11.060575 28 H 6.846028 9.183414 10.580840 11.065907 11.081208 21 22 23 24 25 21 H 0.000000 22 H 3.128316 0.000000 23 H 5.093460 2.456497 0.000000 24 H 6.565478 4.550679 2.372623 0.000000 25 H 8.966735 6.916432 4.548733 2.456108 0.000000 26 H 11.055079 9.364539 7.086028 5.516601 3.756944 27 H 11.029709 8.925716 6.508193 4.974672 2.926120 28 H 10.902255 9.135210 6.785810 4.810230 2.623160 26 27 28 26 H 0.000000 27 H 1.764176 0.000000 28 H 1.766982 1.760740 0.000000 Stoichiometry C14H14 Framework group C1[X(C14H14)] Deg. of freedom 78 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 -5.069106 -0.014177 -0.007590 2 6 0 -3.564291 0.003839 0.006002 3 6 0 -2.844149 -1.120016 0.407568 4 6 0 -1.459130 -1.121959 0.405346 5 6 0 -0.740794 0.005412 0.001475 6 6 0 -1.460470 1.130509 -0.397138 7 6 0 -2.848342 1.127688 -0.393469 8 1 0 -3.384785 2.014085 -0.713691 9 1 0 -0.927781 2.011723 -0.735272 10 6 0 0.740785 0.004372 -0.000630 11 6 0 1.457327 -1.122520 -0.405755 12 6 0 2.843368 -1.121408 -0.410655 13 6 0 3.564331 0.001033 -0.009978 14 6 0 2.849124 1.126260 0.390407 15 6 0 1.462286 1.129870 0.396791 16 1 0 0.930528 2.011927 0.734209 17 1 0 3.386868 2.013035 0.707941 18 6 0 5.069069 -0.013512 0.013882 19 1 0 5.468546 -0.658125 -0.769552 20 1 0 5.476043 0.988207 -0.125736 21 1 0 5.437466 -0.390483 0.971224 22 1 0 3.377310 -2.005723 -0.741411 23 1 0 0.920826 -2.000285 -0.746866 24 1 0 -0.923526 -2.000577 0.745685 25 1 0 -3.379609 -2.004767 0.735433 26 1 0 -5.475014 0.988741 -0.137964 27 1 0 -5.442284 -0.635967 -0.824675 28 1 0 -5.464631 -0.424126 0.923132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8067912 0.3010559 0.2787593 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 781.4688793036 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.06D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 9.48D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-13362/124592/Gau-31477.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000290 -0.000002 0.000000 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -541.847022101 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000542 -0.000000947 0.000000723 2 6 -0.000047009 0.000006130 0.000006465 3 6 0.000024738 0.000000505 0.000022923 4 6 0.000011325 -0.000008227 -0.000022755 5 6 -0.000039167 -0.000009140 -0.000016276 6 6 0.000006533 0.000003086 0.000031920 7 6 0.000032624 -0.000003021 -0.000035337 8 1 -0.000002832 0.000000572 0.000002261 9 1 0.000001014 -0.000002584 0.000001507 10 6 0.000135735 0.000106940 0.000014536 11 6 -0.000070767 -0.000047396 -0.000133333 12 6 -0.000068038 -0.000049310 0.000143071 13 6 0.000147784 0.000103912 0.000001801 14 6 -0.000065725 -0.000055261 -0.000134183 15 6 -0.000066303 -0.000054698 0.000138952 16 1 0.000007146 0.000006360 -0.000018202 17 1 0.000007714 0.000003948 0.000017845 18 6 -0.000023120 -0.000010977 -0.000025085 19 1 0.000006629 0.000007288 0.000007152 20 1 -0.000007751 0.000000387 -0.000001371 21 1 0.000003127 -0.000006806 -0.000000790 22 1 0.000004370 0.000005203 -0.000011450 23 1 0.000005349 0.000002483 0.000008732 24 1 -0.000002757 0.000002310 0.000006077 25 1 -0.000003913 0.000000569 -0.000003955 26 1 0.000000332 -0.000000075 -0.000000936 27 1 0.000002104 -0.000001048 0.000000244 28 1 0.000001395 -0.000000204 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147784 RMS 0.000046231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093065 RMS 0.000019749 Search for a local minimum. Step number 7 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.21D-06 DEPred=-6.68D-08 R= 1.81D+01 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 6.7967D-01 1.4653D-01 Trust test= 1.81D+01 RLast= 4.88D-02 DXMaxT set to 4.04D-01 ITU= 1 0 0 1 1 1 0 Eigenvalues --- 0.00043 0.00699 0.01001 0.01572 0.01613 Eigenvalues --- 0.01803 0.01835 0.02153 0.02161 0.02192 Eigenvalues --- 0.02197 0.02204 0.02206 0.02211 0.02216 Eigenvalues --- 0.02223 0.02229 0.02238 0.02245 0.02247 Eigenvalues --- 0.02273 0.07108 0.07148 0.07210 0.07239 Eigenvalues --- 0.15593 0.15993 0.15995 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16019 0.16114 0.16598 0.21623 Eigenvalues --- 0.22006 0.22954 0.23016 0.23999 0.24233 Eigenvalues --- 0.24925 0.24999 0.25020 0.25770 0.30594 Eigenvalues --- 0.31051 0.31853 0.32240 0.34284 0.34408 Eigenvalues --- 0.34455 0.34546 0.34832 0.35262 0.35348 Eigenvalues --- 0.35458 0.35696 0.35721 0.35737 0.35816 Eigenvalues --- 0.35842 0.42604 0.42706 0.42767 0.42889 Eigenvalues --- 0.45880 0.46475 0.46649 0.46856 0.47542 Eigenvalues --- 0.47981 0.48030 0.53468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.93911380D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.95508 -1.73336 0.67111 0.49814 -0.39097 Iteration 1 RMS(Cart)= 0.00290789 RMS(Int)= 0.00001246 Iteration 2 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84401 0.00000 -0.00001 0.00001 0.00000 2.84401 R2 2.05937 0.00000 -0.00002 0.00001 0.00000 2.05937 R3 2.06449 0.00000 0.00001 -0.00001 0.00000 2.06448 R4 2.06209 0.00000 0.00002 0.00000 0.00001 2.06210 R5 2.63406 0.00002 0.00010 -0.00002 0.00008 2.63414 R6 2.62882 -0.00003 -0.00011 0.00001 -0.00010 2.62873 R7 2.61731 -0.00001 -0.00006 0.00001 -0.00005 2.61726 R8 2.05015 0.00000 -0.00002 0.00001 -0.00001 2.05015 R9 2.63892 0.00001 -0.00002 0.00005 0.00003 2.63895 R10 2.04813 0.00000 0.00003 -0.00002 0.00001 2.04814 R11 2.63389 -0.00002 -0.00002 -0.00005 -0.00007 2.63382 R12 2.79978 0.00001 0.00001 0.00003 0.00003 2.79982 R13 2.62271 0.00002 0.00007 0.00001 0.00008 2.62279 R14 2.04809 0.00000 -0.00001 0.00001 0.00000 2.04809 R15 2.04930 0.00000 0.00002 -0.00001 0.00001 2.04931 R16 2.63713 -0.00009 -0.00041 -0.00003 -0.00043 2.63670 R17 2.63564 0.00008 0.00036 0.00004 0.00040 2.63604 R18 2.61926 0.00008 0.00036 0.00004 0.00040 2.61966 R19 2.04812 0.00000 0.00002 -0.00001 0.00001 2.04812 R20 2.63222 -0.00009 -0.00035 -0.00009 -0.00044 2.63178 R21 2.04973 0.00000 -0.00003 0.00001 -0.00002 2.04971 R22 2.63070 0.00008 0.00040 0.00002 0.00042 2.63112 R23 2.84403 -0.00002 -0.00005 -0.00003 -0.00008 2.84395 R24 2.62078 -0.00009 -0.00037 -0.00004 -0.00041 2.62037 R25 2.04960 0.00000 0.00001 0.00001 0.00002 2.04963 R26 2.04810 0.00000 0.00001 0.00000 0.00000 2.04811 R27 2.06048 0.00001 0.00006 -0.00007 -0.00002 2.06046 R28 2.06020 0.00001 0.00014 -0.00008 0.00006 2.06026 R29 2.06519 0.00001 0.00012 -0.00010 0.00002 2.06521 A1 1.94174 0.00000 0.00002 0.00001 0.00004 1.94177 A2 1.93384 0.00000 0.00001 0.00000 0.00001 1.93384 A3 1.93823 0.00000 -0.00002 -0.00001 -0.00003 1.93820 A4 1.88293 0.00000 0.00005 -0.00001 0.00004 1.88296 A5 1.88891 0.00000 0.00002 -0.00002 0.00000 1.88891 A6 1.87579 0.00000 -0.00009 0.00003 -0.00005 1.87573 A7 2.10544 -0.00001 -0.00008 0.00000 -0.00008 2.10536 A8 2.11961 0.00001 0.00005 0.00001 0.00006 2.11967 A9 2.05805 0.00000 0.00003 0.00000 0.00003 2.05808 A10 2.11450 0.00000 -0.00005 0.00001 -0.00004 2.11447 A11 2.08243 0.00000 -0.00002 -0.00002 -0.00004 2.08239 A12 2.08621 0.00001 0.00007 0.00001 0.00008 2.08629 A13 2.11032 0.00000 0.00000 -0.00001 -0.00001 2.11031 A14 2.08842 0.00001 0.00006 0.00004 0.00009 2.08851 A15 2.08411 -0.00001 -0.00006 -0.00002 -0.00008 2.08403 A16 2.05871 0.00000 0.00007 -0.00001 0.00006 2.05877 A17 2.11092 0.00000 -0.00008 0.00001 -0.00007 2.11085 A18 2.11356 0.00000 0.00001 0.00000 0.00001 2.11357 A19 2.11057 0.00000 -0.00009 0.00002 -0.00006 2.11051 A20 2.08492 0.00000 -0.00002 0.00002 -0.00001 2.08491 A21 2.08745 0.00000 0.00011 -0.00004 0.00007 2.08752 A22 2.11421 0.00000 0.00003 -0.00001 0.00002 2.11423 A23 2.08351 0.00000 0.00005 -0.00001 0.00003 2.08355 A24 2.08544 0.00000 -0.00008 0.00002 -0.00005 2.08539 A25 2.11115 0.00003 0.00009 0.00007 0.00016 2.11131 A26 2.11336 -0.00003 -0.00018 -0.00005 -0.00024 2.11313 A27 2.05866 0.00001 0.00009 -0.00002 0.00008 2.05874 A28 2.11045 0.00000 -0.00002 0.00001 -0.00001 2.11044 A29 2.08425 0.00001 0.00006 0.00005 0.00011 2.08436 A30 2.08811 -0.00001 -0.00003 -0.00007 -0.00009 2.08801 A31 2.11440 -0.00001 -0.00003 -0.00001 -0.00004 2.11436 A32 2.08597 -0.00001 -0.00013 -0.00001 -0.00014 2.08583 A33 2.08277 0.00002 0.00016 0.00003 0.00018 2.08296 A34 2.05800 0.00001 0.00003 0.00002 0.00006 2.05805 A35 2.11096 0.00003 0.00040 0.00006 0.00046 2.11142 A36 2.11405 -0.00004 -0.00044 -0.00008 -0.00052 2.11353 A37 2.11435 0.00000 -0.00001 0.00000 -0.00001 2.11434 A38 2.08328 -0.00002 -0.00024 0.00000 -0.00024 2.08304 A39 2.08554 0.00002 0.00025 0.00000 0.00025 2.08579 A40 2.11051 -0.00001 -0.00007 0.00000 -0.00007 2.11044 A41 2.08478 -0.00002 -0.00022 -0.00001 -0.00023 2.08455 A42 2.08769 0.00002 0.00029 0.00001 0.00030 2.08799 A43 1.93974 0.00001 0.00021 -0.00003 0.00018 1.93992 A44 1.94156 -0.00001 0.00011 -0.00008 0.00003 1.94159 A45 1.93292 0.00000 -0.00012 -0.00004 -0.00015 1.93277 A46 1.89065 0.00000 0.00013 0.00000 0.00013 1.89077 A47 1.87757 0.00000 -0.00010 0.00008 -0.00002 1.87755 A48 1.87894 0.00000 -0.00024 0.00007 -0.00017 1.87877 D1 2.93102 0.00000 0.00052 0.00000 0.00052 2.93154 D2 -0.22399 0.00000 0.00050 0.00017 0.00067 -0.22332 D3 -1.25751 0.00000 0.00060 -0.00001 0.00059 -1.25692 D4 1.87065 0.00000 0.00059 0.00016 0.00074 1.87140 D5 0.82584 0.00000 0.00049 0.00003 0.00051 0.82636 D6 -2.32917 0.00000 0.00047 0.00019 0.00067 -2.32851 D7 3.12471 0.00000 -0.00001 0.00014 0.00013 3.12484 D8 -0.02625 0.00000 0.00001 0.00009 0.00010 -0.02615 D9 -0.00392 0.00000 0.00000 -0.00002 -0.00002 -0.00394 D10 3.12831 0.00000 0.00002 -0.00007 -0.00005 3.12826 D11 -3.12480 0.00000 -0.00004 -0.00013 -0.00017 -3.12497 D12 0.00954 0.00000 -0.00007 -0.00006 -0.00013 0.00940 D13 0.00372 0.00000 -0.00006 0.00003 -0.00002 0.00369 D14 3.13806 0.00000 -0.00008 0.00010 0.00001 3.13807 D15 0.00156 0.00000 0.00011 -0.00010 0.00000 0.00156 D16 3.11526 0.00000 0.00008 -0.00001 0.00007 3.11533 D17 -3.13065 0.00000 0.00009 -0.00005 0.00003 -3.13061 D18 -0.01694 0.00000 0.00006 0.00004 0.00010 -0.01684 D19 0.00109 0.00000 -0.00015 0.00021 0.00006 0.00114 D20 3.14112 0.00000 -0.00001 -0.00007 -0.00008 3.14103 D21 -3.11269 0.00000 -0.00013 0.00011 -0.00001 -3.11270 D22 0.02735 0.00000 0.00001 -0.00017 -0.00015 0.02719 D23 -0.00129 0.00000 0.00010 -0.00020 -0.00010 -0.00139 D24 -3.11910 0.00000 -0.00002 -0.00012 -0.00014 -3.11924 D25 -3.14132 0.00000 -0.00004 0.00009 0.00004 -3.14128 D26 0.02406 0.00000 -0.00016 0.00016 0.00000 0.02406 D27 0.68751 0.00000 0.00122 0.00005 0.00128 0.68879 D28 -2.45843 0.00000 0.00139 -0.00007 0.00132 -2.45711 D29 -2.45569 0.00000 0.00137 -0.00024 0.00113 -2.45456 D30 0.68155 0.00000 0.00154 -0.00036 0.00118 0.68273 D31 -0.00115 0.00000 0.00001 0.00008 0.00008 -0.00107 D32 -3.13548 0.00000 0.00003 0.00001 0.00005 -3.13544 D33 3.11662 0.00000 0.00012 0.00000 0.00013 3.11675 D34 -0.01771 0.00000 0.00015 -0.00006 0.00009 -0.01762 D35 3.13868 0.00000 0.00016 0.00005 0.00020 3.13889 D36 0.02675 0.00000 0.00006 -0.00002 0.00004 0.02679 D37 0.00131 0.00000 -0.00001 0.00017 0.00016 0.00147 D38 -3.11062 0.00000 -0.00010 0.00010 0.00000 -3.11063 D39 -3.13883 0.00000 -0.00025 -0.00002 -0.00027 -3.13911 D40 0.02464 0.00000 -0.00032 0.00008 -0.00024 0.02440 D41 -0.00147 0.00000 -0.00009 -0.00014 -0.00023 -0.00169 D42 -3.12117 0.00000 -0.00015 -0.00004 -0.00020 -3.12137 D43 0.00208 0.00000 0.00015 -0.00011 0.00004 0.00213 D44 -3.12867 0.00000 0.00000 -0.00002 -0.00002 -3.12870 D45 3.11395 0.00000 0.00025 -0.00004 0.00021 3.11416 D46 -0.01681 0.00000 0.00009 0.00005 0.00015 -0.01666 D47 -0.00519 0.00000 -0.00020 0.00002 -0.00018 -0.00537 D48 3.11619 0.00000 -0.00058 0.00024 -0.00034 3.11585 D49 3.12558 0.00000 -0.00005 -0.00007 -0.00012 3.12547 D50 -0.03622 0.00000 -0.00042 0.00015 -0.00027 -0.03650 D51 0.00503 0.00000 0.00011 0.00000 0.00011 0.00514 D52 3.14058 0.00000 0.00005 0.00004 0.00009 3.14067 D53 -3.11631 0.00000 0.00047 -0.00022 0.00026 -3.11605 D54 0.01924 0.00000 0.00041 -0.00018 0.00023 0.01948 D55 0.55721 0.00000 -0.01034 -0.00054 -0.01087 0.54633 D56 2.66550 0.00000 -0.00996 -0.00061 -0.01057 2.65494 D57 -1.52878 0.00000 -0.01027 -0.00060 -0.01087 -1.53965 D58 -2.60525 0.00000 -0.01072 -0.00031 -0.01103 -2.61628 D59 -0.49696 0.00000 -0.01034 -0.00038 -0.01072 -0.50768 D60 1.59194 0.00000 -0.01065 -0.00037 -0.01102 1.58092 D61 -0.00176 0.00000 0.00004 0.00006 0.00009 -0.00167 D62 3.11791 0.00000 0.00010 -0.00004 0.00006 3.11797 D63 -3.13731 0.00000 0.00010 0.00002 0.00012 -3.13719 D64 -0.01764 0.00000 0.00016 -0.00008 0.00008 -0.01756 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.017298 0.001800 NO RMS Displacement 0.002908 0.001200 NO Predicted change in Energy=-1.718715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003594 -0.005504 -0.000049 2 6 0 0.000433 0.000222 1.504922 3 6 0 1.198399 0.003138 2.217591 4 6 0 1.208183 0.028269 3.602325 5 6 0 0.015197 0.049622 4.327899 6 6 0 -1.182907 0.043445 3.615807 7 6 0 -1.187720 0.018522 2.228117 8 1 0 -2.133503 0.020025 1.697538 9 1 0 -2.122945 0.080725 4.153923 10 6 0 0.024863 0.075800 5.809236 11 6 0 0.958539 0.842083 6.507710 12 6 0 0.964613 0.868313 7.893710 13 6 0 0.042750 0.130429 8.632124 14 6 0 -0.891324 -0.630927 7.934683 15 6 0 -0.901420 -0.660066 6.548384 16 1 0 -1.625450 -1.278426 6.030641 17 1 0 -1.619568 -1.215249 8.486607 18 6 0 0.073541 0.135771 10.136753 19 1 0 0.435484 1.090448 10.519440 20 1 0 -0.917486 -0.046953 10.552820 21 1 0 0.739804 -0.644545 10.512975 22 1 0 1.693054 1.481429 8.413275 23 1 0 1.670698 1.445725 5.957156 24 1 0 2.153178 0.005255 4.132546 25 1 0 2.138357 -0.023494 1.676520 26 1 0 -0.988852 -0.218951 -0.396395 27 1 0 0.319556 0.964444 -0.391043 28 1 0 0.694566 -0.755863 -0.387706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504985 0.000000 3 C 2.519040 1.393926 0.000000 4 C 3.798589 2.420444 1.384997 0.000000 5 C 4.328315 2.823449 2.419820 1.396470 0.000000 6 C 3.805863 2.420330 2.761747 2.391175 1.393760 7 C 2.526763 1.391062 2.386192 2.762045 2.420137 8 H 2.729402 2.142703 3.372286 3.846446 3.396556 9 H 4.667450 3.395942 3.845351 3.376895 2.145433 10 C 5.809893 4.305047 3.779203 2.504588 1.481599 11 C 6.631836 5.162808 4.377954 3.027520 2.503889 12 C 7.999910 6.519191 5.746435 4.379610 3.779769 13 C 8.633333 7.128518 6.519046 5.164063 4.305072 14 C 8.009495 6.521918 6.119977 4.859197 3.780716 15 C 6.643002 5.165833 4.858482 3.688291 2.504874 16 H 6.375213 4.976000 4.914863 3.953940 2.711967 17 H 8.724762 7.269504 6.980398 5.779162 4.644050 18 C 10.138028 8.633205 7.999752 6.633078 5.809786 19 H 10.585240 9.090622 8.407436 7.040722 6.292467 20 H 10.593071 9.094464 8.599740 7.268666 6.295146 21 H 10.558127 9.061314 8.333258 6.959104 6.265946 22 H 8.709149 7.265280 6.388782 5.048962 4.642798 23 H 6.354022 4.970076 4.035897 2.787172 2.710031 24 H 4.658238 3.396874 2.139781 1.083827 2.147346 25 H 2.714483 2.144930 1.084891 2.139306 3.397495 26 H 1.089770 2.154466 3.415598 4.569227 4.837272 27 H 1.092478 2.150872 2.915724 4.196794 4.816426 28 H 1.091219 2.153026 2.759982 4.098660 4.831902 6 7 8 9 10 6 C 0.000000 7 C 1.387922 0.000000 8 H 2.141013 1.084446 0.000000 9 H 1.083804 2.141785 2.457158 0.000000 10 C 2.504173 3.781276 4.644105 2.711671 0.000000 11 C 3.686016 4.857941 5.777046 3.951648 1.395280 12 C 4.857232 6.119937 6.979289 4.913178 2.419967 13 C 5.164614 6.522107 7.268890 4.974635 2.823474 14 C 4.380923 5.751046 6.392865 4.039491 2.419998 15 C 3.028889 4.382596 5.050867 2.788250 1.394933 16 H 2.788299 4.041394 4.551909 2.369993 2.146272 17 H 5.049720 6.393541 6.919645 4.550284 3.396951 18 C 6.641530 8.009435 8.723806 6.373526 4.328207 19 H 7.167675 8.516446 9.250484 6.934328 4.835716 20 H 6.942678 8.329345 8.938636 6.512704 4.837839 21 H 7.193126 8.531932 9.295669 7.011340 4.811985 22 H 5.775349 6.978190 7.866345 5.887776 3.397010 23 H 3.948591 4.910519 5.886333 4.416628 2.146474 24 H 3.376084 3.845599 4.930023 4.276842 2.710349 25 H 3.846571 3.371767 4.272133 4.930221 4.642850 26 H 4.025453 2.642727 2.398310 4.699081 6.294787 27 H 4.377269 3.166489 3.357321 5.234834 6.270566 28 H 4.493541 3.314393 3.598363 5.409680 6.288263 11 12 13 14 15 11 C 0.000000 12 C 1.386262 0.000000 13 C 2.420384 1.392681 0.000000 14 C 2.761884 2.386190 1.392330 0.000000 15 C 2.391140 2.761870 2.420396 1.386642 0.000000 16 H 3.376559 3.845509 3.396392 2.140928 1.083811 17 H 3.846463 3.372054 2.143671 1.084615 2.140250 18 C 3.801586 2.522275 1.504953 2.523471 3.802670 19 H 4.053301 2.687709 2.153564 3.377058 4.541024 20 H 4.546732 3.383914 2.154667 2.682602 4.051133 21 H 4.277856 3.033122 2.150364 3.050959 4.290902 22 H 2.139966 1.084660 2.143968 3.371960 3.846443 23 H 1.083820 2.140609 3.396421 3.845395 3.376344 24 H 2.787265 4.037810 4.971497 4.912226 3.950885 25 H 5.047930 6.389558 7.266065 6.979438 5.777588 26 H 7.251537 8.586269 9.093977 8.341828 6.959323 27 H 6.929363 8.310384 9.065857 8.563245 7.230869 28 H 7.083069 8.443502 9.086678 8.473064 7.117983 16 17 18 19 20 16 H 0.000000 17 H 2.456785 0.000000 18 C 4.663334 2.723023 0.000000 19 H 5.477986 3.697552 1.090348 0.000000 20 H 4.740026 2.475292 1.090245 1.767858 0.000000 21 H 5.107597 3.162041 1.092860 1.761492 1.762190 22 H 4.930134 4.272109 2.721029 2.484005 3.705203 23 H 4.276798 4.929986 4.662181 4.739876 5.481507 24 H 4.419121 5.889065 6.355504 6.702278 7.116995 25 H 5.890626 7.868898 8.710016 9.074023 9.387622 26 H 6.544810 8.960922 10.592531 11.085969 10.950798 27 H 7.074712 9.344728 10.563225 10.911827 11.059898 28 H 6.844759 9.182574 10.580403 11.065343 11.081353 21 22 23 24 25 21 H 0.000000 22 H 3.136430 0.000000 23 H 5.098165 2.456481 0.000000 24 H 6.567323 4.551422 2.374224 0.000000 25 H 8.967976 6.917150 4.549852 2.456240 0.000000 26 H 11.053674 9.364518 7.086040 5.516696 3.756942 27 H 11.030098 8.925794 6.508214 4.974443 2.925556 28 H 10.901343 9.135629 6.786538 4.810357 2.623342 26 27 28 26 H 0.000000 27 H 1.764196 0.000000 28 H 1.766987 1.760710 0.000000 Stoichiometry C14H14 Framework group C1[X(C14H14)] Deg. of freedom 78 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 -5.069054 -0.014016 -0.007029 2 6 0 -3.564233 0.003928 0.006119 3 6 0 -2.844113 -1.119770 0.408311 4 6 0 -1.459120 -1.121796 0.405855 5 6 0 -0.740790 0.005292 0.001129 6 6 0 -1.460387 1.130202 -0.398024 7 6 0 -2.848300 1.127436 -0.394160 8 1 0 -3.384706 2.013688 -0.714862 9 1 0 -0.927647 2.011185 -0.736679 10 6 0 0.740807 0.004112 -0.001097 11 6 0 1.457283 -1.122317 -0.406839 12 6 0 2.843536 -1.121191 -0.411543 13 6 0 3.564265 0.000801 -0.009992 14 6 0 2.848899 1.125991 0.390983 15 6 0 1.462275 1.129618 0.397098 16 1 0 0.930184 2.011357 0.734828 17 1 0 3.386834 2.012446 0.709123 18 6 0 5.068951 -0.013178 0.014727 19 1 0 5.469114 -0.665704 -0.761764 20 1 0 5.475822 0.987200 -0.134719 21 1 0 5.436818 -0.380203 0.976137 22 1 0 3.377393 -2.005343 -0.742841 23 1 0 0.920925 -1.999955 -0.748509 24 1 0 -0.923421 -2.000207 0.746594 25 1 0 -3.379638 -2.004225 0.736852 26 1 0 -5.474975 0.988747 -0.138525 27 1 0 -5.442503 -0.636848 -0.823194 28 1 0 -5.464319 -0.422807 0.924322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8067483 0.3010526 0.2787774 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 781.4720641068 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.06D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 9.49D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-13362/124592/Gau-31477.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 0.000002 -0.000003 Ang= 0.02 deg. 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(RM062X) = -541.847022332 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002963 0.000001918 -0.000000985 2 6 -0.000002128 -0.000001653 0.000000973 3 6 -0.000002600 0.000000611 0.000005470 4 6 0.000009879 0.000005218 -0.000006309 5 6 -0.000015636 -0.000009587 -0.000000633 6 6 0.000011365 0.000002266 0.000006012 7 6 -0.000004683 -0.000002137 -0.000003883 8 1 0.000001154 -0.000000760 0.000000126 9 1 -0.000002045 -0.000000285 -0.000002245 10 6 0.000023435 0.000025235 -0.000000431 11 6 -0.000010950 -0.000013860 -0.000027067 12 6 -0.000014713 -0.000008346 0.000025259 13 6 0.000026384 0.000021528 -0.000005117 14 6 -0.000012775 -0.000008745 -0.000019531 15 6 -0.000009687 -0.000011123 0.000022524 16 1 0.000002015 -0.000000473 -0.000001282 17 1 0.000001909 -0.000001248 0.000001742 18 6 0.000000548 -0.000007631 0.000008165 19 1 -0.000001395 0.000004920 -0.000000224 20 1 -0.000004694 0.000000725 -0.000003014 21 1 0.000002928 -0.000002684 -0.000000499 22 1 0.000001637 0.000000535 -0.000002990 23 1 0.000001358 0.000002505 0.000002421 24 1 -0.000001657 0.000001445 0.000001567 25 1 0.000000539 0.000001596 -0.000000636 26 1 -0.000000557 0.000000035 -0.000000285 27 1 -0.000001021 0.000000230 -0.000000176 28 1 -0.000001575 -0.000000237 0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027067 RMS 0.000008948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016708 RMS 0.000003847 Search for a local minimum. Step number 8 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.31D-07 DEPred=-1.72D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.68D-02 DXMaxT set to 4.04D-01 ITU= 0 1 0 0 1 1 1 0 Eigenvalues --- 0.00040 0.00699 0.00982 0.01573 0.01622 Eigenvalues --- 0.01805 0.01868 0.02154 0.02165 0.02192 Eigenvalues --- 0.02197 0.02205 0.02207 0.02214 0.02216 Eigenvalues --- 0.02228 0.02230 0.02239 0.02243 0.02261 Eigenvalues --- 0.02276 0.07118 0.07149 0.07212 0.07249 Eigenvalues --- 0.14133 0.15994 0.15994 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16016 0.16086 0.16665 0.21403 Eigenvalues --- 0.22005 0.22932 0.23012 0.23794 0.24158 Eigenvalues --- 0.24309 0.24976 0.25004 0.25273 0.30585 Eigenvalues --- 0.31033 0.31853 0.32186 0.34169 0.34377 Eigenvalues --- 0.34494 0.34559 0.34808 0.35048 0.35336 Eigenvalues --- 0.35458 0.35564 0.35721 0.35739 0.35763 Eigenvalues --- 0.35843 0.36879 0.42605 0.42754 0.42885 Eigenvalues --- 0.43130 0.46483 0.46584 0.46845 0.47209 Eigenvalues --- 0.47523 0.47994 0.48054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.88522812D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12372 -0.07237 -0.30229 0.41296 -0.16201 Iteration 1 RMS(Cart)= 0.00016175 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84401 0.00000 0.00000 0.00000 0.00000 2.84401 R2 2.05937 0.00000 0.00000 0.00000 0.00000 2.05937 R3 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R4 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R5 2.63414 0.00000 0.00000 0.00000 0.00001 2.63415 R6 2.62873 0.00000 -0.00001 0.00000 -0.00001 2.62872 R7 2.61726 0.00000 -0.00001 0.00000 -0.00001 2.61725 R8 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R9 2.63895 0.00000 0.00001 0.00000 0.00002 2.63896 R10 2.04814 0.00000 0.00000 0.00000 0.00000 2.04813 R11 2.63382 -0.00001 -0.00002 0.00000 -0.00002 2.63380 R12 2.79982 0.00000 0.00001 0.00000 0.00000 2.79982 R13 2.62279 0.00000 0.00001 0.00000 0.00001 2.62280 R14 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R15 2.04931 0.00000 0.00000 0.00000 0.00000 2.04930 R16 2.63670 -0.00002 -0.00006 -0.00001 -0.00007 2.63662 R17 2.63604 0.00002 0.00006 0.00001 0.00007 2.63611 R18 2.61966 0.00002 0.00005 0.00002 0.00007 2.61973 R19 2.04812 0.00000 0.00000 0.00000 0.00000 2.04813 R20 2.63178 -0.00002 -0.00006 -0.00001 -0.00007 2.63171 R21 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R22 2.63112 0.00001 0.00006 0.00001 0.00007 2.63119 R23 2.84395 0.00000 -0.00002 0.00003 0.00001 2.84396 R24 2.62037 -0.00001 -0.00006 0.00000 -0.00006 2.62031 R25 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R26 2.04811 0.00000 0.00000 0.00000 0.00000 2.04810 R27 2.06046 0.00000 0.00002 -0.00001 0.00001 2.06047 R28 2.06026 0.00000 0.00002 -0.00001 0.00001 2.06028 R29 2.06521 0.00000 0.00001 0.00000 0.00001 2.06521 A1 1.94177 0.00000 0.00000 0.00000 0.00000 1.94177 A2 1.93384 0.00000 0.00000 0.00001 0.00001 1.93385 A3 1.93820 0.00000 0.00000 -0.00001 -0.00001 1.93819 A4 1.88296 0.00000 0.00000 0.00000 0.00000 1.88296 A5 1.88891 0.00000 -0.00001 0.00000 -0.00001 1.88890 A6 1.87573 0.00000 0.00001 0.00000 0.00001 1.87574 A7 2.10536 0.00000 -0.00001 0.00000 -0.00001 2.10535 A8 2.11967 0.00000 0.00001 0.00000 0.00001 2.11968 A9 2.05808 0.00000 0.00001 0.00000 0.00000 2.05809 A10 2.11447 0.00000 0.00001 0.00000 0.00001 2.11447 A11 2.08239 0.00000 -0.00001 0.00000 -0.00001 2.08238 A12 2.08629 0.00000 0.00000 0.00000 0.00000 2.08629 A13 2.11031 0.00000 -0.00002 0.00000 -0.00001 2.11030 A14 2.08851 0.00000 0.00003 0.00000 0.00003 2.08854 A15 2.08403 0.00000 -0.00002 0.00000 -0.00002 2.08401 A16 2.05877 0.00000 0.00001 0.00000 0.00001 2.05877 A17 2.11085 0.00000 -0.00001 -0.00001 -0.00003 2.11082 A18 2.11357 0.00000 0.00001 0.00002 0.00002 2.11359 A19 2.11051 0.00000 0.00001 0.00000 0.00001 2.11052 A20 2.08491 0.00000 0.00001 0.00001 0.00002 2.08493 A21 2.08752 0.00000 -0.00001 -0.00001 -0.00003 2.08749 A22 2.11423 0.00000 -0.00002 0.00000 -0.00001 2.11421 A23 2.08355 0.00000 0.00001 0.00000 0.00000 2.08355 A24 2.08539 0.00000 0.00001 0.00000 0.00001 2.08540 A25 2.11131 0.00000 0.00003 0.00001 0.00003 2.11135 A26 2.11313 0.00000 -0.00004 0.00001 -0.00004 2.11309 A27 2.05874 0.00000 0.00001 -0.00001 0.00000 2.05874 A28 2.11044 0.00000 -0.00001 0.00001 0.00000 2.11044 A29 2.08436 0.00000 0.00003 0.00001 0.00003 2.08440 A30 2.08801 0.00000 -0.00002 -0.00002 -0.00003 2.08798 A31 2.11436 0.00000 0.00000 0.00001 0.00000 2.11436 A32 2.08583 0.00000 -0.00003 -0.00001 -0.00004 2.08579 A33 2.08296 0.00000 0.00003 0.00000 0.00004 2.08299 A34 2.05805 0.00000 0.00001 -0.00001 0.00000 2.05805 A35 2.11142 0.00001 0.00006 0.00002 0.00008 2.11150 A36 2.11353 -0.00001 -0.00007 -0.00001 -0.00008 2.11345 A37 2.11434 0.00000 -0.00001 0.00000 0.00000 2.11433 A38 2.08304 0.00000 -0.00003 0.00000 -0.00003 2.08301 A39 2.08579 0.00000 0.00004 0.00000 0.00003 2.08582 A40 2.11044 0.00000 -0.00001 0.00001 0.00000 2.11044 A41 2.08455 0.00000 -0.00003 0.00000 -0.00003 2.08452 A42 2.08799 0.00000 0.00004 -0.00001 0.00004 2.08802 A43 1.93992 0.00000 0.00001 -0.00001 0.00000 1.93992 A44 1.94159 -0.00001 -0.00003 -0.00002 -0.00006 1.94153 A45 1.93277 0.00000 -0.00001 0.00002 0.00001 1.93277 A46 1.89077 0.00000 0.00001 -0.00001 0.00000 1.89077 A47 1.87755 0.00000 0.00002 0.00002 0.00003 1.87759 A48 1.87877 0.00000 0.00001 0.00002 0.00002 1.87879 D1 2.93154 0.00000 0.00003 0.00011 0.00014 2.93168 D2 -0.22332 0.00000 0.00005 0.00006 0.00012 -0.22321 D3 -1.25692 0.00000 0.00003 0.00012 0.00014 -1.25678 D4 1.87140 0.00000 0.00005 0.00007 0.00012 1.87152 D5 0.82636 0.00000 0.00004 0.00012 0.00016 0.82652 D6 -2.32851 0.00000 0.00006 0.00007 0.00013 -2.32837 D7 3.12484 0.00000 0.00001 -0.00001 0.00000 3.12484 D8 -0.02615 0.00000 0.00003 -0.00002 0.00002 -0.02613 D9 -0.00394 0.00000 -0.00001 0.00004 0.00003 -0.00391 D10 3.12826 0.00000 0.00001 0.00003 0.00004 3.12830 D11 -3.12497 0.00000 -0.00002 0.00002 0.00000 -3.12497 D12 0.00940 0.00000 -0.00003 0.00002 -0.00001 0.00939 D13 0.00369 0.00000 0.00001 -0.00003 -0.00003 0.00367 D14 3.13807 0.00000 -0.00001 -0.00003 -0.00004 3.13803 D15 0.00156 0.00000 0.00003 0.00000 0.00003 0.00159 D16 3.11533 0.00000 0.00002 -0.00001 0.00001 3.11534 D17 -3.13061 0.00000 0.00001 0.00001 0.00002 -3.13060 D18 -0.01684 0.00000 0.00000 0.00000 -0.00001 -0.01685 D19 0.00114 0.00000 -0.00004 -0.00005 -0.00008 0.00106 D20 3.14103 0.00000 -0.00002 0.00001 -0.00001 3.14103 D21 -3.11270 0.00000 -0.00003 -0.00004 -0.00006 -3.11276 D22 0.02719 0.00000 -0.00001 0.00002 0.00002 0.02721 D23 -0.00139 0.00000 0.00003 0.00005 0.00008 -0.00130 D24 -3.11924 0.00000 0.00000 0.00006 0.00006 -3.11918 D25 -3.14128 0.00000 0.00001 0.00000 0.00001 -3.14127 D26 0.02406 0.00000 -0.00002 0.00000 -0.00002 0.02404 D27 0.68879 0.00000 0.00007 -0.00018 -0.00011 0.68868 D28 -2.45711 0.00000 0.00011 -0.00013 -0.00002 -2.45712 D29 -2.45456 0.00000 0.00009 -0.00012 -0.00003 -2.45459 D30 0.68273 0.00000 0.00013 -0.00007 0.00006 0.68279 D31 -0.00107 0.00000 -0.00002 -0.00001 -0.00003 -0.00110 D32 -3.13544 0.00000 0.00000 -0.00002 -0.00002 -3.13545 D33 3.11675 0.00000 0.00001 -0.00002 0.00000 3.11674 D34 -0.01762 0.00000 0.00003 -0.00002 0.00001 -0.01761 D35 3.13889 0.00000 0.00004 -0.00001 0.00003 3.13891 D36 0.02679 0.00000 0.00003 0.00002 0.00004 0.02683 D37 0.00147 0.00000 -0.00001 -0.00005 -0.00006 0.00140 D38 -3.11063 0.00000 -0.00002 -0.00003 -0.00005 -3.11068 D39 -3.13911 0.00000 -0.00002 0.00000 -0.00003 -3.13913 D40 0.02440 0.00000 -0.00006 0.00001 -0.00004 0.02436 D41 -0.00169 0.00000 0.00002 0.00004 0.00007 -0.00163 D42 -3.12137 0.00000 -0.00001 0.00006 0.00005 -3.12132 D43 0.00213 0.00000 0.00002 0.00000 0.00002 0.00215 D44 -3.12870 0.00000 -0.00001 0.00000 -0.00001 -3.12870 D45 3.11416 0.00000 0.00003 -0.00002 0.00001 3.11417 D46 -0.01666 0.00000 0.00000 -0.00002 -0.00002 -0.01668 D47 -0.00537 0.00000 -0.00004 0.00006 0.00002 -0.00535 D48 3.11585 0.00000 0.00003 -0.00001 0.00002 3.11587 D49 3.12547 0.00000 -0.00001 0.00006 0.00005 3.12552 D50 -0.03650 0.00000 0.00006 -0.00001 0.00005 -0.03645 D51 0.00514 0.00000 0.00006 -0.00007 -0.00002 0.00512 D52 3.14067 0.00000 0.00000 -0.00005 -0.00004 3.14063 D53 -3.11605 0.00000 -0.00002 0.00000 -0.00002 -3.11607 D54 0.01948 0.00000 -0.00007 0.00003 -0.00004 0.01943 D55 0.54633 0.00000 -0.00052 0.00003 -0.00049 0.54584 D56 2.65494 0.00000 -0.00052 -0.00002 -0.00054 2.65440 D57 -1.53965 0.00000 -0.00054 0.00000 -0.00054 -1.54019 D58 -2.61628 0.00000 -0.00045 -0.00005 -0.00050 -2.61678 D59 -0.50768 0.00000 -0.00044 -0.00009 -0.00054 -0.50821 D60 1.58092 0.00000 -0.00047 -0.00007 -0.00054 1.58038 D61 -0.00167 0.00000 -0.00005 0.00002 -0.00003 -0.00169 D62 3.11797 0.00000 -0.00002 0.00001 -0.00001 3.11796 D63 -3.13719 0.00000 0.00001 -0.00001 0.00000 -3.13719 D64 -0.01756 0.00000 0.00004 -0.00002 0.00002 -0.01754 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-4.512749D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.505 -DE/DX = 0.0 ! ! R2 R(1,26) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,27) 1.0925 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3939 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3911 -DE/DX = 0.0 ! ! R7 R(3,4) 1.385 -DE/DX = 0.0 ! ! R8 R(3,25) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3965 -DE/DX = 0.0 ! ! R10 R(4,24) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3938 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4816 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3879 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0844 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3953 -DE/DX = 0.0 ! ! R17 R(10,15) 1.3949 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3863 -DE/DX = 0.0 ! ! R19 R(11,23) 1.0838 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3927 -DE/DX = 0.0 ! ! R21 R(12,22) 1.0847 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3923 -DE/DX = 0.0 ! ! R23 R(13,18) 1.505 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3866 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0846 -DE/DX = 0.0 ! ! R26 R(15,16) 1.0838 -DE/DX = 0.0 ! ! R27 R(18,19) 1.0903 -DE/DX = 0.0 ! ! R28 R(18,20) 1.0902 -DE/DX = 0.0 ! ! R29 R(18,21) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,26) 111.2554 -DE/DX = 0.0 ! ! A2 A(2,1,27) 110.801 -DE/DX = 0.0 ! ! A3 A(2,1,28) 111.0507 -DE/DX = 0.0 ! ! A4 A(26,1,27) 107.8857 -DE/DX = 0.0 ! ! A5 A(26,1,28) 108.2265 -DE/DX = 0.0 ! ! A6 A(27,1,28) 107.4716 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.6283 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.4481 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9194 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.15 -DE/DX = 0.0 ! ! A11 A(2,3,25) 119.3123 -DE/DX = 0.0 ! ! A12 A(4,3,25) 119.5356 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.912 -DE/DX = 0.0 ! ! A14 A(3,4,24) 119.6627 -DE/DX = 0.0 ! ! A15 A(5,4,24) 119.4063 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.9587 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.9428 -DE/DX = 0.0 ! ! A18 A(6,5,10) 121.0985 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.9233 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.4568 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.606 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.1362 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3785 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.484 -DE/DX = 0.0 ! ! A25 A(5,10,11) 120.9693 -DE/DX = 0.0 ! ! A26 A(5,10,15) 121.0733 -DE/DX = 0.0 ! ! A27 A(11,10,15) 117.957 -DE/DX = 0.0 ! ! A28 A(10,11,12) 120.9191 -DE/DX = 0.0 ! ! A29 A(10,11,23) 119.4252 -DE/DX = 0.0 ! ! A30 A(12,11,23) 119.6343 -DE/DX = 0.0 ! ! A31 A(11,12,13) 121.1436 -DE/DX = 0.0 ! ! A32 A(11,12,22) 119.509 -DE/DX = 0.0 ! ! A33 A(13,12,22) 119.3446 -DE/DX = 0.0 ! ! A34 A(12,13,14) 117.9178 -DE/DX = 0.0 ! ! A35 A(12,13,18) 120.9756 -DE/DX = 0.0 ! ! A36 A(14,13,18) 121.0961 -DE/DX = 0.0 ! ! A37 A(13,14,15) 121.1425 -DE/DX = 0.0 ! ! A38 A(13,14,17) 119.3496 -DE/DX = 0.0 ! ! A39 A(15,14,17) 119.5071 -DE/DX = 0.0 ! ! A40 A(10,15,14) 120.9193 -DE/DX = 0.0 ! ! A41 A(10,15,16) 119.4361 -DE/DX = 0.0 ! ! A42 A(14,15,16) 119.6329 -DE/DX = 0.0 ! ! A43 A(13,18,19) 111.1494 -DE/DX = 0.0 ! ! A44 A(13,18,20) 111.2447 -DE/DX = 0.0 ! ! A45 A(13,18,21) 110.7394 -DE/DX = 0.0 ! ! A46 A(19,18,20) 108.3334 -DE/DX = 0.0 ! ! A47 A(19,18,21) 107.5759 -DE/DX = 0.0 ! ! A48 A(20,18,21) 107.6454 -DE/DX = 0.0 ! ! D1 D(26,1,2,3) 167.9651 -DE/DX = 0.0 ! ! D2 D(26,1,2,7) -12.7954 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) -72.0162 -DE/DX = 0.0 ! ! D4 D(27,1,2,7) 107.2233 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 47.3468 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) -133.4137 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.0399 -DE/DX = 0.0 ! ! D8 D(1,2,3,25) -1.4983 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2258 -DE/DX = 0.0 ! ! D10 D(7,2,3,25) 179.236 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.0477 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.5387 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.2116 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.7981 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0896 -DE/DX = 0.0 ! ! D16 D(2,3,4,24) 178.4955 -DE/DX = 0.0 ! ! D17 D(25,3,4,5) -179.3709 -DE/DX = 0.0 ! ! D18 D(25,3,4,24) -0.9651 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0654 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.968 -DE/DX = 0.0 ! ! D21 D(24,4,5,6) -178.3445 -DE/DX = 0.0 ! ! D22 D(24,4,5,10) 1.5581 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0795 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -178.7191 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.9819 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 1.3785 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 39.4647 -DE/DX = 0.0 ! ! D28 D(4,5,10,15) -140.7819 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) -140.6358 -DE/DX = 0.0 ! ! D30 D(6,5,10,15) 39.1175 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0612 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.6473 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 178.5764 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -1.0096 -DE/DX = 0.0 ! ! D35 D(5,10,11,12) 179.8449 -DE/DX = 0.0 ! ! D36 D(5,10,11,23) 1.5351 -DE/DX = 0.0 ! ! D37 D(15,10,11,12) 0.084 -DE/DX = 0.0 ! ! D38 D(15,10,11,23) -178.2257 -DE/DX = 0.0 ! ! D39 D(5,10,15,14) -179.8576 -DE/DX = 0.0 ! ! D40 D(5,10,15,16) 1.3983 -DE/DX = 0.0 ! ! D41 D(11,10,15,14) -0.097 -DE/DX = 0.0 ! ! D42 D(11,10,15,16) -178.8412 -DE/DX = 0.0 ! ! D43 D(10,11,12,13) 0.1218 -DE/DX = 0.0 ! ! D44 D(10,11,12,22) -179.261 -DE/DX = 0.0 ! ! D45 D(23,11,12,13) 178.428 -DE/DX = 0.0 ! ! D46 D(23,11,12,22) -0.9548 -DE/DX = 0.0 ! ! D47 D(11,12,13,14) -0.3076 -DE/DX = 0.0 ! ! D48 D(11,12,13,18) 178.5252 -DE/DX = 0.0 ! ! D49 D(22,12,13,14) 179.0762 -DE/DX = 0.0 ! ! D50 D(22,12,13,18) -2.091 -DE/DX = 0.0 ! ! D51 D(12,13,14,15) 0.2946 -DE/DX = 0.0 ! ! D52 D(12,13,14,17) 179.9473 -DE/DX = 0.0 ! ! D53 D(18,13,14,15) -178.5367 -DE/DX = 0.0 ! ! D54 D(18,13,14,17) 1.116 -DE/DX = 0.0 ! ! D55 D(12,13,18,19) 31.3027 -DE/DX = 0.0 ! ! D56 D(12,13,18,20) 152.1167 -DE/DX = 0.0 ! ! D57 D(12,13,18,21) -88.2154 -DE/DX = 0.0 ! ! D58 D(14,13,18,19) -149.9018 -DE/DX = 0.0 ! ! D59 D(14,13,18,20) -29.0878 -DE/DX = 0.0 ! ! D60 D(14,13,18,21) 90.5801 -DE/DX = 0.0 ! ! D61 D(13,14,15,10) -0.0955 -DE/DX = 0.0 ! ! D62 D(13,14,15,16) 178.6463 -DE/DX = 0.0 ! ! D63 D(17,14,15,10) -179.7476 -DE/DX = 0.0 ! ! D64 D(17,14,15,16) -1.0059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003594 -0.005504 -0.000049 2 6 0 0.000433 0.000222 1.504922 3 6 0 1.198399 0.003138 2.217591 4 6 0 1.208183 0.028269 3.602325 5 6 0 0.015197 0.049622 4.327899 6 6 0 -1.182907 0.043445 3.615807 7 6 0 -1.187720 0.018522 2.228117 8 1 0 -2.133503 0.020025 1.697538 9 1 0 -2.122945 0.080725 4.153923 10 6 0 0.024863 0.075800 5.809236 11 6 0 0.958539 0.842083 6.507710 12 6 0 0.964613 0.868313 7.893710 13 6 0 0.042750 0.130429 8.632124 14 6 0 -0.891324 -0.630927 7.934683 15 6 0 -0.901420 -0.660066 6.548384 16 1 0 -1.625450 -1.278426 6.030641 17 1 0 -1.619568 -1.215249 8.486607 18 6 0 0.073541 0.135771 10.136753 19 1 0 0.435484 1.090448 10.519440 20 1 0 -0.917486 -0.046953 10.552820 21 1 0 0.739804 -0.644545 10.512975 22 1 0 1.693054 1.481429 8.413275 23 1 0 1.670698 1.445725 5.957156 24 1 0 2.153178 0.005255 4.132546 25 1 0 2.138357 -0.023494 1.676520 26 1 0 -0.988852 -0.218951 -0.396395 27 1 0 0.319556 0.964444 -0.391043 28 1 0 0.694566 -0.755863 -0.387706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504985 0.000000 3 C 2.519040 1.393926 0.000000 4 C 3.798589 2.420444 1.384997 0.000000 5 C 4.328315 2.823449 2.419820 1.396470 0.000000 6 C 3.805863 2.420330 2.761747 2.391175 1.393760 7 C 2.526763 1.391062 2.386192 2.762045 2.420137 8 H 2.729402 2.142703 3.372286 3.846446 3.396556 9 H 4.667450 3.395942 3.845351 3.376895 2.145433 10 C 5.809893 4.305047 3.779203 2.504588 1.481599 11 C 6.631836 5.162808 4.377954 3.027520 2.503889 12 C 7.999910 6.519191 5.746435 4.379610 3.779769 13 C 8.633333 7.128518 6.519046 5.164063 4.305072 14 C 8.009495 6.521918 6.119977 4.859197 3.780716 15 C 6.643002 5.165833 4.858482 3.688291 2.504874 16 H 6.375213 4.976000 4.914863 3.953940 2.711967 17 H 8.724762 7.269504 6.980398 5.779162 4.644050 18 C 10.138028 8.633205 7.999752 6.633078 5.809786 19 H 10.585240 9.090622 8.407436 7.040722 6.292467 20 H 10.593071 9.094464 8.599740 7.268666 6.295146 21 H 10.558127 9.061314 8.333258 6.959104 6.265946 22 H 8.709149 7.265280 6.388782 5.048962 4.642798 23 H 6.354022 4.970076 4.035897 2.787172 2.710031 24 H 4.658238 3.396874 2.139781 1.083827 2.147346 25 H 2.714483 2.144930 1.084891 2.139306 3.397495 26 H 1.089770 2.154466 3.415598 4.569227 4.837272 27 H 1.092478 2.150872 2.915724 4.196794 4.816426 28 H 1.091219 2.153026 2.759982 4.098660 4.831902 6 7 8 9 10 6 C 0.000000 7 C 1.387922 0.000000 8 H 2.141013 1.084446 0.000000 9 H 1.083804 2.141785 2.457158 0.000000 10 C 2.504173 3.781276 4.644105 2.711671 0.000000 11 C 3.686016 4.857941 5.777046 3.951648 1.395280 12 C 4.857232 6.119937 6.979289 4.913178 2.419967 13 C 5.164614 6.522107 7.268890 4.974635 2.823474 14 C 4.380923 5.751046 6.392865 4.039491 2.419998 15 C 3.028889 4.382596 5.050867 2.788250 1.394933 16 H 2.788299 4.041394 4.551909 2.369993 2.146272 17 H 5.049720 6.393541 6.919645 4.550284 3.396951 18 C 6.641530 8.009435 8.723806 6.373526 4.328207 19 H 7.167675 8.516446 9.250484 6.934328 4.835716 20 H 6.942678 8.329345 8.938636 6.512704 4.837839 21 H 7.193126 8.531932 9.295669 7.011340 4.811985 22 H 5.775349 6.978190 7.866345 5.887776 3.397010 23 H 3.948591 4.910519 5.886333 4.416628 2.146474 24 H 3.376084 3.845599 4.930023 4.276842 2.710349 25 H 3.846571 3.371767 4.272133 4.930221 4.642850 26 H 4.025453 2.642727 2.398310 4.699081 6.294787 27 H 4.377269 3.166489 3.357321 5.234834 6.270566 28 H 4.493541 3.314393 3.598363 5.409680 6.288263 11 12 13 14 15 11 C 0.000000 12 C 1.386262 0.000000 13 C 2.420384 1.392681 0.000000 14 C 2.761884 2.386190 1.392330 0.000000 15 C 2.391140 2.761870 2.420396 1.386642 0.000000 16 H 3.376559 3.845509 3.396392 2.140928 1.083811 17 H 3.846463 3.372054 2.143671 1.084615 2.140250 18 C 3.801586 2.522275 1.504953 2.523471 3.802670 19 H 4.053301 2.687709 2.153564 3.377058 4.541024 20 H 4.546732 3.383914 2.154667 2.682602 4.051133 21 H 4.277856 3.033122 2.150364 3.050959 4.290902 22 H 2.139966 1.084660 2.143968 3.371960 3.846443 23 H 1.083820 2.140609 3.396421 3.845395 3.376344 24 H 2.787265 4.037810 4.971497 4.912226 3.950885 25 H 5.047930 6.389558 7.266065 6.979438 5.777588 26 H 7.251537 8.586269 9.093977 8.341828 6.959323 27 H 6.929363 8.310384 9.065857 8.563245 7.230869 28 H 7.083069 8.443502 9.086678 8.473064 7.117983 16 17 18 19 20 16 H 0.000000 17 H 2.456785 0.000000 18 C 4.663334 2.723023 0.000000 19 H 5.477986 3.697552 1.090348 0.000000 20 H 4.740026 2.475292 1.090245 1.767858 0.000000 21 H 5.107597 3.162041 1.092860 1.761492 1.762190 22 H 4.930134 4.272109 2.721029 2.484005 3.705203 23 H 4.276798 4.929986 4.662181 4.739876 5.481507 24 H 4.419121 5.889065 6.355504 6.702278 7.116995 25 H 5.890626 7.868898 8.710016 9.074023 9.387622 26 H 6.544810 8.960922 10.592531 11.085969 10.950798 27 H 7.074712 9.344728 10.563225 10.911827 11.059898 28 H 6.844759 9.182574 10.580403 11.065343 11.081353 21 22 23 24 25 21 H 0.000000 22 H 3.136430 0.000000 23 H 5.098165 2.456481 0.000000 24 H 6.567323 4.551422 2.374224 0.000000 25 H 8.967976 6.917150 4.549852 2.456240 0.000000 26 H 11.053674 9.364518 7.086040 5.516696 3.756942 27 H 11.030098 8.925794 6.508214 4.974443 2.925556 28 H 10.901343 9.135629 6.786538 4.810357 2.623342 26 27 28 26 H 0.000000 27 H 1.764196 0.000000 28 H 1.766987 1.760710 0.000000 Stoichiometry C14H14 Framework group C1[X(C14H14)] Deg. of freedom 78 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 -5.069054 -0.014016 -0.007029 2 6 0 -3.564233 0.003928 0.006119 3 6 0 -2.844113 -1.119770 0.408311 4 6 0 -1.459120 -1.121796 0.405855 5 6 0 -0.740790 0.005292 0.001129 6 6 0 -1.460387 1.130202 -0.398024 7 6 0 -2.848300 1.127436 -0.394160 8 1 0 -3.384706 2.013688 -0.714862 9 1 0 -0.927647 2.011185 -0.736679 10 6 0 0.740807 0.004112 -0.001097 11 6 0 1.457283 -1.122317 -0.406839 12 6 0 2.843536 -1.121191 -0.411543 13 6 0 3.564265 0.000801 -0.009992 14 6 0 2.848899 1.125991 0.390983 15 6 0 1.462275 1.129618 0.397098 16 1 0 0.930184 2.011357 0.734828 17 1 0 3.386834 2.012446 0.709123 18 6 0 5.068951 -0.013178 0.014727 19 1 0 5.469114 -0.665704 -0.761764 20 1 0 5.475822 0.987200 -0.134719 21 1 0 5.436818 -0.380203 0.976137 22 1 0 3.377393 -2.005343 -0.742841 23 1 0 0.920925 -1.999955 -0.748509 24 1 0 -0.923421 -2.000207 0.746594 25 1 0 -3.379638 -2.004225 0.736852 26 1 0 -5.474975 0.988747 -0.138525 27 1 0 -5.442503 -0.636848 -0.823194 28 1 0 -5.464319 -0.422807 0.924322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8067483 0.3010526 0.2787774 ********************************************************************** 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) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.54802 -10.54792 -10.54791 -10.54753 -10.53948 Alpha occ. eigenvalues -- -10.53936 -10.53930 -10.53917 -10.53735 -10.53732 Alpha occ. eigenvalues -- -10.53728 -10.53727 -10.53228 -10.53227 -0.97831 Alpha occ. eigenvalues -- -0.95824 -0.89617 -0.85564 -0.84688 -0.83891 Alpha occ. eigenvalues -- -0.79630 -0.75547 -0.70533 -0.67966 -0.67763 Alpha occ. eigenvalues -- -0.64915 -0.60010 -0.54767 -0.54221 -0.53272 Alpha occ. eigenvalues -- -0.52117 -0.50886 -0.49091 -0.48984 -0.48957 Alpha occ. eigenvalues -- -0.48119 -0.46767 -0.45460 -0.45152 -0.43356 Alpha occ. eigenvalues -- -0.41761 -0.41491 -0.40357 -0.39154 -0.38841 Alpha occ. eigenvalues -- -0.32019 -0.30687 -0.30668 -0.26761 Alpha virt. eigenvalues -- -0.00228 0.01068 0.01547 0.01780 0.01949 Alpha virt. eigenvalues -- 0.02318 0.02779 0.03518 0.03929 0.04408 Alpha virt. eigenvalues -- 0.05053 0.05363 0.05792 0.06346 0.06427 Alpha virt. eigenvalues -- 0.06430 0.06708 0.07943 0.08689 0.09353 Alpha virt. eigenvalues -- 0.09497 0.09637 0.11419 0.11560 0.12055 Alpha virt. eigenvalues -- 0.12269 0.12906 0.13134 0.13603 0.14695 Alpha virt. eigenvalues -- 0.15158 0.15685 0.16104 0.16160 0.16311 Alpha virt. eigenvalues -- 0.17660 0.18128 0.18660 0.18722 0.19094 Alpha virt. eigenvalues -- 0.19637 0.20349 0.20464 0.20954 0.21468 Alpha virt. eigenvalues -- 0.21655 0.21952 0.22222 0.22626 0.22737 Alpha virt. eigenvalues -- 0.22831 0.23048 0.23782 0.24170 0.24619 Alpha virt. eigenvalues -- 0.25008 0.25343 0.26119 0.26184 0.26470 Alpha virt. eigenvalues -- 0.26660 0.26768 0.27557 0.27823 0.28143 Alpha virt. eigenvalues -- 0.28369 0.29319 0.30044 0.30777 0.30988 Alpha virt. eigenvalues -- 0.31592 0.31863 0.32084 0.32388 0.33716 Alpha virt. eigenvalues -- 0.34373 0.35399 0.35798 0.37459 0.38767 Alpha virt. eigenvalues -- 0.39809 0.41384 0.42248 0.42984 0.44127 Alpha virt. eigenvalues -- 0.45141 0.47081 0.48701 0.49265 0.50305 Alpha virt. eigenvalues -- 0.51528 0.52939 0.54361 0.55046 0.55551 Alpha virt. eigenvalues -- 0.55670 0.56139 0.56864 0.57011 0.57758 Alpha virt. eigenvalues -- 0.58004 0.58618 0.58695 0.59124 0.59447 Alpha virt. eigenvalues -- 0.60831 0.61103 0.61686 0.62052 0.63561 Alpha virt. eigenvalues -- 0.63936 0.64333 0.64918 0.65116 0.66536 Alpha virt. eigenvalues -- 0.67197 0.67497 0.68294 0.69173 0.69531 Alpha virt. eigenvalues -- 0.69916 0.70105 0.70987 0.71390 0.71408 Alpha virt. eigenvalues -- 0.71929 0.72234 0.72815 0.74175 0.75111 Alpha virt. eigenvalues -- 0.75618 0.76280 0.76539 0.77396 0.78182 Alpha virt. eigenvalues -- 0.78434 0.79270 0.79840 0.81176 0.81888 Alpha virt. eigenvalues -- 0.82109 0.83260 0.84265 0.85389 0.85499 Alpha virt. eigenvalues -- 0.85887 0.85945 0.86566 0.86794 0.88001 Alpha virt. eigenvalues -- 0.88213 0.89443 0.90214 0.90666 0.91874 Alpha virt. eigenvalues -- 0.92756 0.93889 0.94468 0.94911 0.95335 Alpha virt. eigenvalues -- 0.96857 0.98905 0.99105 1.00157 1.01481 Alpha virt. eigenvalues -- 1.03325 1.04158 1.06155 1.06785 1.08088 Alpha virt. eigenvalues -- 1.09480 1.10037 1.11536 1.12184 1.14772 Alpha virt. eigenvalues -- 1.15135 1.16156 1.17992 1.18929 1.19752 Alpha virt. eigenvalues -- 1.22220 1.22871 1.24720 1.25470 1.25529 Alpha virt. eigenvalues -- 1.27115 1.27449 1.30123 1.31297 1.31813 Alpha virt. eigenvalues -- 1.33601 1.33867 1.34446 1.36895 1.37875 Alpha virt. eigenvalues -- 1.38156 1.39609 1.41273 1.41940 1.42450 Alpha virt. eigenvalues -- 1.42641 1.44334 1.45864 1.46309 1.47683 Alpha virt. eigenvalues -- 1.47712 1.48759 1.49739 1.50449 1.52310 Alpha virt. eigenvalues -- 1.53209 1.56061 1.59347 1.60577 1.63531 Alpha virt. eigenvalues -- 1.64165 1.66154 1.68442 1.68677 1.70950 Alpha virt. eigenvalues -- 1.72018 1.74285 1.74885 1.77844 1.78184 Alpha virt. eigenvalues -- 1.81342 1.82619 1.82831 1.82925 1.85168 Alpha virt. eigenvalues -- 1.86933 1.88107 1.89853 1.91226 1.91750 Alpha virt. eigenvalues -- 1.93710 1.97020 1.98111 2.01052 2.02731 Alpha virt. eigenvalues -- 2.03500 2.04280 2.05453 2.13702 2.18973 Alpha virt. eigenvalues -- 2.24172 2.24569 2.27403 2.28342 2.30229 Alpha virt. eigenvalues -- 2.32252 2.33414 2.33858 2.37896 2.39171 Alpha virt. eigenvalues -- 2.39622 2.40077 2.40499 2.41662 2.48382 Alpha virt. eigenvalues -- 2.48941 2.51957 2.53841 2.58334 2.59409 Alpha virt. eigenvalues -- 2.64714 2.66500 2.69183 2.71246 2.73956 Alpha virt. eigenvalues -- 2.74680 2.75151 2.76145 2.77060 2.77805 Alpha virt. eigenvalues -- 2.78318 2.78483 2.79227 2.81360 2.83888 Alpha virt. eigenvalues -- 2.86798 2.87204 2.89248 2.94022 2.94670 Alpha virt. eigenvalues -- 2.95504 2.95755 2.96086 2.98867 2.99645 Alpha virt. eigenvalues -- 3.00144 3.03655 3.06615 3.06980 3.09408 Alpha virt. eigenvalues -- 3.10663 3.12470 3.12762 3.14290 3.16404 Alpha virt. eigenvalues -- 3.17467 3.17771 3.18960 3.20205 3.20598 Alpha virt. eigenvalues -- 3.21436 3.24122 3.24301 3.27402 3.28488 Alpha virt. eigenvalues -- 3.30461 3.31205 3.32731 3.33347 3.34384 Alpha virt. eigenvalues -- 3.35619 3.36226 3.36406 3.37826 3.39762 Alpha virt. eigenvalues -- 3.40761 3.41421 3.41850 3.42649 3.46012 Alpha virt. eigenvalues -- 3.46466 3.47746 3.49465 3.50989 3.52354 Alpha virt. eigenvalues -- 3.53281 3.53924 3.55766 3.56389 3.57407 Alpha virt. eigenvalues -- 3.57598 3.58603 3.59540 3.60568 3.61214 Alpha virt. eigenvalues -- 3.61748 3.62763 3.64463 3.64930 3.65275 Alpha virt. eigenvalues -- 3.66732 3.67684 3.68856 3.70628 3.70933 Alpha virt. eigenvalues -- 3.71432 3.72818 3.74942 3.75647 3.78283 Alpha virt. eigenvalues -- 3.79951 3.81379 3.83990 3.84305 3.85232 Alpha virt. eigenvalues -- 3.86140 3.87648 3.87834 3.89652 3.90659 Alpha virt. eigenvalues -- 3.92058 3.95515 3.99792 4.00464 4.00995 Alpha virt. eigenvalues -- 4.02430 4.05662 4.08793 4.09428 4.11144 Alpha virt. eigenvalues -- 4.12679 4.15797 4.16176 4.16683 4.19760 Alpha virt. eigenvalues -- 4.20755 4.24906 4.27770 4.33058 4.35782 Alpha virt. eigenvalues -- 4.44380 4.54983 4.55427 4.68192 4.69266 Alpha virt. eigenvalues -- 4.73964 4.83066 4.83212 4.85987 5.12954 Alpha virt. eigenvalues -- 5.31888 5.32898 23.72434 23.84293 24.00969 Alpha virt. eigenvalues -- 24.04070 24.10434 24.11386 24.13645 24.18992 Alpha virt. eigenvalues -- 24.22592 24.24144 24.25269 24.29656 24.30356 Alpha virt. eigenvalues -- 24.35998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.941940 -0.515410 -0.054939 -0.065770 -0.100875 0.083010 2 C -0.515410 5.976526 -0.219560 0.716037 -0.724058 0.492689 3 C -0.054939 -0.219560 8.063603 -1.625804 0.515408 -1.479191 4 C -0.065770 0.716037 -1.625804 8.407434 -0.534624 0.532963 5 C -0.100875 -0.724058 0.515408 -0.534624 6.240557 -0.349479 6 C 0.083010 0.492689 -1.479191 0.532963 -0.349479 7.899101 7 C 0.098755 -0.285500 1.022930 -1.747391 0.598571 -1.430135 8 H -0.003863 -0.020069 -0.003139 -0.000241 0.025367 0.031448 9 H -0.000754 -0.000632 -0.000013 -0.019464 -0.034195 0.374691 10 C 0.023055 -0.168895 0.075645 -0.469717 0.478747 -0.432020 11 C -0.001342 0.053731 0.166780 0.960357 -0.373517 -0.667154 12 C -0.004036 -0.034481 0.084882 0.008512 0.139880 -0.134346 13 C 0.002044 0.031391 -0.029838 0.133387 -0.168447 0.074701 14 C -0.004410 -0.035814 0.020915 -0.144055 0.096465 0.049257 15 C 0.002243 0.157110 -0.242106 -0.356018 -0.526298 1.245721 16 H -0.000212 -0.002175 0.000966 -0.007120 0.014621 0.009451 17 H -0.000001 -0.000006 -0.000032 0.000109 -0.001170 -0.000110 18 C 0.000081 0.001980 -0.003959 -0.002537 0.023708 0.002512 19 H 0.000000 0.000004 -0.000022 -0.000469 0.000544 0.000244 20 H 0.000000 -0.000003 0.000034 0.000373 0.000238 -0.000317 21 H 0.000000 -0.000002 -0.000038 -0.000034 -0.000655 0.000069 22 H -0.000001 0.000014 -0.000321 -0.000165 -0.001393 -0.000120 23 H -0.000201 -0.000836 0.000269 0.011053 0.013639 -0.005058 24 H -0.000361 0.003241 0.013217 0.359813 -0.029522 -0.021804 25 H -0.002986 0.008482 0.299518 0.008681 0.017814 -0.005790 26 H 0.473620 -0.163223 -0.060473 0.011057 -0.002641 0.045354 27 H 0.339270 0.079682 -0.070392 -0.007440 0.006332 -0.000374 28 H 0.443767 -0.085729 0.069679 0.015182 -0.006597 -0.000619 7 8 9 10 11 12 1 C 0.098755 -0.003863 -0.000754 0.023055 -0.001342 -0.004036 2 C -0.285500 -0.020069 -0.000632 -0.168895 0.053731 -0.034481 3 C 1.022930 -0.003139 -0.000013 0.075645 0.166780 0.084882 4 C -1.747391 -0.000241 -0.019464 -0.469717 0.960357 0.008512 5 C 0.598571 0.025367 -0.034195 0.478747 -0.373517 0.139880 6 C -1.430135 0.031448 0.374691 -0.432020 -0.667154 -0.134346 7 C 8.092147 0.311185 0.009275 0.149959 -0.041451 0.027634 8 H 0.311185 0.538530 -0.004587 -0.001224 0.000072 -0.000008 9 H 0.009275 -0.004587 0.525950 0.015545 -0.003371 -0.000100 10 C 0.149959 -0.001224 0.015545 6.437264 -0.244152 0.367434 11 C -0.041451 0.000072 -0.003371 -0.244152 8.036289 -1.270292 12 C 0.027634 -0.000008 -0.000100 0.367434 -1.270292 8.071827 13 C -0.046435 -0.000018 -0.001473 -0.836075 0.528596 -0.332956 14 C 0.059828 -0.000120 -0.002272 0.697314 -1.510458 1.014822 15 C -0.104614 -0.000484 0.009303 -0.716875 0.285095 -1.714670 16 H 0.000202 0.000039 0.001020 -0.022453 -0.018708 0.002533 17 H -0.000146 0.000000 0.000039 0.023540 -0.001840 0.001385 18 C -0.004030 -0.000001 -0.000193 -0.091677 -0.020935 0.109172 19 H -0.000029 0.000000 0.000000 -0.006621 0.032441 0.111989 20 H 0.000005 0.000000 0.000001 0.002618 0.005019 -0.071746 21 H 0.000022 0.000000 0.000000 0.003442 -0.003919 -0.052480 22 H 0.000003 0.000000 0.000001 0.020307 0.029527 0.308134 23 H 0.000499 0.000001 0.000087 -0.037849 0.372911 0.008277 24 H 0.005251 0.000075 -0.000366 0.007701 0.019222 0.001858 25 H 0.016710 -0.000317 0.000075 -0.002391 0.000833 -0.000353 26 H 0.064133 0.003171 -0.000040 0.000409 0.000281 0.000016 27 H 0.014013 0.000234 0.000017 -0.000884 0.000189 -0.000014 28 H -0.072538 0.000087 0.000010 0.000350 -0.000561 -0.000022 13 14 15 16 17 18 1 C 0.002044 -0.004410 0.002243 -0.000212 -0.000001 0.000081 2 C 0.031391 -0.035814 0.157110 -0.002175 -0.000006 0.001980 3 C -0.029838 0.020915 -0.242106 0.000966 -0.000032 -0.003959 4 C 0.133387 -0.144055 -0.356018 -0.007120 0.000109 -0.002537 5 C -0.168447 0.096465 -0.526298 0.014621 -0.001170 0.023708 6 C 0.074701 0.049257 1.245721 0.009451 -0.000110 0.002512 7 C -0.046435 0.059828 -0.104614 0.000202 -0.000146 -0.004030 8 H -0.000018 -0.000120 -0.000484 0.000039 0.000000 -0.000001 9 H -0.001473 -0.002272 0.009303 0.001020 0.000039 -0.000193 10 C -0.836075 0.697314 -0.716875 -0.022453 0.023540 -0.091677 11 C 0.528596 -1.510458 0.285095 -0.018708 -0.001840 -0.020935 12 C -0.332956 1.014822 -1.714670 0.002533 0.001385 0.109172 13 C 6.230083 -0.333315 0.721835 -0.003870 -0.015712 -0.572024 14 C -0.333315 8.160977 -1.676775 0.015553 0.304008 -0.018695 15 C 0.721835 -1.676775 8.737251 0.357782 0.033227 0.038795 16 H -0.003870 0.015553 0.357782 0.526555 -0.004711 -0.000549 17 H -0.015712 0.304008 0.033227 -0.004711 0.537560 -0.004065 18 C -0.572024 -0.018695 0.038795 -0.000549 -0.004065 5.939781 19 H -0.159942 -0.093140 0.004190 0.000013 0.000058 0.477339 20 H -0.141591 0.085709 0.036733 -0.000025 0.001990 0.449909 21 H 0.090979 -0.010051 -0.001929 0.000010 0.000499 0.333984 22 H -0.013005 0.004084 -0.003908 0.000074 -0.000316 -0.003874 23 H 0.002952 0.001812 -0.020999 -0.000365 0.000075 -0.000373 24 H -0.001491 0.001459 -0.012271 0.000093 0.000001 -0.000225 25 H 0.000033 -0.000042 -0.000475 0.000001 0.000000 -0.000001 26 H -0.000001 -0.000002 -0.000253 0.000000 0.000000 0.000000 27 H -0.000005 0.000031 -0.000002 0.000000 0.000000 0.000000 28 H 0.000005 -0.000038 0.000324 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 -0.000001 -0.000201 -0.000361 2 C 0.000004 -0.000003 -0.000002 0.000014 -0.000836 0.003241 3 C -0.000022 0.000034 -0.000038 -0.000321 0.000269 0.013217 4 C -0.000469 0.000373 -0.000034 -0.000165 0.011053 0.359813 5 C 0.000544 0.000238 -0.000655 -0.001393 0.013639 -0.029522 6 C 0.000244 -0.000317 0.000069 -0.000120 -0.005058 -0.021804 7 C -0.000029 0.000005 0.000022 0.000003 0.000499 0.005251 8 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000075 9 H 0.000000 0.000001 0.000000 0.000001 0.000087 -0.000366 10 C -0.006621 0.002618 0.003442 0.020307 -0.037849 0.007701 11 C 0.032441 0.005019 -0.003919 0.029527 0.372911 0.019222 12 C 0.111989 -0.071746 -0.052480 0.308134 0.008277 0.001858 13 C -0.159942 -0.141591 0.090979 -0.013005 0.002952 -0.001491 14 C -0.093140 0.085709 -0.010051 0.004084 0.001812 0.001459 15 C 0.004190 0.036733 -0.001929 -0.003908 -0.020999 -0.012271 16 H 0.000013 -0.000025 0.000010 0.000074 -0.000365 0.000093 17 H 0.000058 0.001990 0.000499 -0.000316 0.000075 0.000001 18 C 0.477339 0.449909 0.333984 -0.003874 -0.000373 -0.000225 19 H 0.529749 -0.025023 -0.029276 0.001876 -0.000041 0.000000 20 H -0.025023 0.528087 -0.028190 0.000028 0.000020 0.000000 21 H -0.029276 -0.028190 0.517820 0.000650 -0.000003 0.000000 22 H 0.001876 0.000028 0.000650 0.537423 -0.004771 0.000044 23 H -0.000041 0.000020 -0.000003 -0.004771 0.525832 0.000778 24 H 0.000000 0.000000 0.000000 0.000044 0.000778 0.526449 25 H 0.000000 0.000000 0.000000 0.000000 0.000042 -0.004845 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000019 27 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000006 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000032 25 26 27 28 1 C -0.002986 0.473620 0.339270 0.443767 2 C 0.008482 -0.163223 0.079682 -0.085729 3 C 0.299518 -0.060473 -0.070392 0.069679 4 C 0.008681 0.011057 -0.007440 0.015182 5 C 0.017814 -0.002641 0.006332 -0.006597 6 C -0.005790 0.045354 -0.000374 -0.000619 7 C 0.016710 0.064133 0.014013 -0.072538 8 H -0.000317 0.003171 0.000234 0.000087 9 H 0.000075 -0.000040 0.000017 0.000010 10 C -0.002391 0.000409 -0.000884 0.000350 11 C 0.000833 0.000281 0.000189 -0.000561 12 C -0.000353 0.000016 -0.000014 -0.000022 13 C 0.000033 -0.000001 -0.000005 0.000005 14 C -0.000042 -0.000002 0.000031 -0.000038 15 C -0.000475 -0.000253 -0.000002 0.000324 16 H 0.000001 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 C -0.000001 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000042 0.000000 0.000001 0.000000 24 H -0.004845 0.000019 -0.000006 -0.000032 25 H 0.536187 0.000060 0.000706 0.000934 26 H 0.000060 0.523760 -0.024159 -0.023936 27 H 0.000706 -0.024159 0.518707 -0.034284 28 H 0.000934 -0.023936 -0.034284 0.530469 Mulliken charges: 1 1 C -0.652623 2 C 0.735508 3 C -0.544014 4 C -0.184108 5 C 0.681580 6 C -0.314695 7 C -0.738854 8 H 0.123863 9 H 0.131447 10 C 0.727505 11 C -0.333646 12 C -0.642851 13 C 0.840190 14 C -0.683046 15 C -0.251932 16 H 0.131275 17 H 0.125615 18 C -0.654121 19 H 0.156116 20 H 0.156132 21 H 0.179101 22 H 0.125708 23 H 0.132249 24 H 0.131702 25 H 0.127125 26 H 0.152848 27 H 0.178378 28 H 0.163548 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.157849 2 C 0.735508 3 C -0.416889 4 C -0.052406 5 C 0.681580 6 C -0.183248 7 C -0.614990 10 C 0.727505 11 C -0.201396 12 C -0.517144 13 C 0.840190 14 C -0.557431 15 C -0.120657 18 C -0.162773 Electronic spatial extent (au): = 3933.9714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0552 Z= 0.0218 Tot= 0.0593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0807 YY= -77.3571 ZZ= -88.6078 XY= 0.1083 XZ= 0.1762 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9345 YY= 1.6581 ZZ= -9.5926 XY= 0.1083 XZ= 0.1762 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0229 YYY= 1.1831 ZZZ= 0.6265 XYY= 0.0064 XXY= -0.9279 XXZ= 0.3902 XZZ= -0.0170 YZZ= -1.4011 YYZ= -0.5502 XYZ= 10.4514 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4483.0132 YYYY= -532.7121 ZZZZ= -183.7061 XXXY= 1.8036 XXXZ= 1.8147 YYYX= 0.2266 YYYZ= 0.0458 ZZZX= 1.1062 ZZZY= -0.0406 XXYY= -846.6486 XXZZ= -849.9542 YYZZ= -122.6214 XXYZ= -0.0582 YYXZ= -0.3482 ZZXY= 0.2387 N-N= 7.814720641068D+02 E-N=-2.819196278962D+03 KE= 5.396369908804D+02 B after Tr= 0.001226 -0.001318 0.000229 Rot= 1.000000 -0.000033 0.000042 0.000909 Ang= -0.10 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 C,5,B9,4,A8,3,D7,0 C,10,B10,5,A9,4,D8,0 C,11,B11,10,A10,5,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 H,15,B15,14,A14,13,D13,0 H,14,B16,13,A15,12,D14,0 C,13,B17,12,A16,11,D15,0 H,18,B18,13,A17,12,D16,0 H,18,B19,13,A18,12,D17,0 H,18,B20,13,A19,12,D18,0 H,12,B21,11,A20,10,D19,0 H,11,B22,10,A21,5,D20,0 H,4,B23,3,A22,2,D21,0 H,3,B24,2,A23,7,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.50498521 B2=1.39392555 B3=1.38499673 B4=1.39647011 B5=1.39375957 B6=1.38792168 B7=1.08444596 B8=1.08380362 B9=1.48159913 B10=1.39528018 B11=1.38626179 B12=1.39268058 B13=1.39233012 B14=1.38664228 B15=1.08381103 B16=1.08461498 B17=1.50495344 B18=1.0903485 B19=1.09024489 B20=1.09285991 B21=1.0846595 B22=1.08381998 B23=1.08382717 B24=1.08489101 B25=1.08976961 B26=1.09247796 B27=1.09121889 A1=120.62828359 A2=121.14997364 A3=120.91203605 A4=117.95865006 A5=120.92330345 A6=119.48403182 A7=119.45677431 A8=120.94278951 A9=120.96927222 A10=120.91908591 A11=121.14362595 A12=117.91777144 A13=121.14247588 A14=119.63285436 A15=119.34957111 A16=120.97558086 A17=111.14938301 A18=111.24472132 A19=110.7394096 A20=119.50897698 A21=119.42516298 A22=119.66269705 A23=119.31226168 A24=111.25537941 A25=110.80098337 A26=111.0506615 D1=179.03994547 D2=0.08963227 D3=0.0654173 D4=-0.07948369 D5=-179.64725984 D6=-178.71913706 D7=179.96795182 D8=39.46473212 D9=179.8448646 D10=0.12177339 D11=-0.30763314 D12=0.29460482 D13=178.64625746 D14=179.94729842 D15=178.52515563 D16=31.3026635 D17=152.11670309 D18=-88.21541526 D19=-179.26102541 D20=1.53511778 D21=178.49547009 D22=179.23598432 D23=167.96508577 D24=-72.01621293 D25=47.3468315 1\1\GINC-COMPUTE-0-3\FOpt\RM062X\6-311+G(2d,p)\C14H14\ZDANOVSKAIA\25-M ay-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\14. A3\\ 0,1\C,0.0032851432,-0.0058798742,-0.0000431053\C,0.0001245369,-0.00015 45937,1.5049278932\C,1.1980903615,0.0027620752,2.2175973878\C,1.207874 0147,0.0278923994,3.6023315442\C,0.0148882567,0.0492459852,4.327905638 3\C,-1.1832151472,0.04306833,3.6158130904\C,-1.1880284419,0.0181454077 ,2.228123542\H,-2.1338118423,0.0196486703,1.6975440996\H,-2.1232532122 ,0.0803489948,4.1539291367\C,0.024554143,0.0754240072,5.8092419438\C,0 .9582302438,0.8417068561,6.5077162203\C,0.9643041025,0.8679371752,7.89 37165194\C,0.0424415898,0.1300528078,8.6321306043\C,-0.891632831,-0.63 13036519,7.9346892176\C,-0.9017286782,-0.6604420329,6.5483898822\H,-1. 6257586159,-1.2788025525,6.0306474125\H,-1.6198760847,-1.2156253308,8. 4866127521\C,0.073232165,0.1353951074,10.1367595433\H,0.4351751638,1.0 900718893,10.51944656\H,-0.917794601,-0.0473294034,10.5528263945\H,0.7 394950234,-0.6449215913,10.5129808119\H,1.6927459205,1.4810529487,8.41 32815367\H,1.6703899677,1.4453491912,5.9571617701\H,2.1528699087,0.004 8785719,4.1325526824\H,2.1380481707,-0.023870596,1.676525743\H,-0.9891 604906,-0.2193274685,-0.3963883912\H,0.3192476487,0.9640682785,-0.3910 371926\H,0.6942571363,-0.7562389814,-0.3876996423\\Version=EM64L-G09Re vD.01\State=1-A\HF=-541.8470223\RMSD=3.033e-09\RMSF=8.948e-06\Dipole=0 .0233207,-0.0009152,-0.0003513\Quadrupole=0.320381,-6.2218896,5.901508 6,2.6060467,-0.039414,0.0272509\PG=C01 [X(C14H14)]\\@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 4 hours 30 minutes 39.1 seconds. File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Thu May 25 09:45:10 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124592/Gau-31477.chk" ------ 14. A3 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0035936328,-0.0055036997,-0.0000493414 C,0,0.0004330265,0.0002215808,1.504921657 C,0,1.198398851,0.0031382497,2.2175911517 C,0,1.2081825042,0.0282685739,3.6023253081 C,0,0.0151967462,0.0496221597,4.3278994022 C,0,-1.1829066577,0.0434445045,3.6158068543 C,0,-1.1877199524,0.0185215821,2.2281173059 H,0,-2.1335033528,0.0200248448,1.6975378634 H,0,-2.1229447227,0.0807251693,4.1539229006 C,0,0.0248626325,0.0758001817,5.8092357077 C,0,0.9585387333,0.8420830306,6.5077099841 C,0,0.964612592,0.8683133497,7.8937102833 C,0,0.0427500793,0.1304289823,8.6321243681 C,0,-0.8913243415,-0.6309274774,7.9346829815 C,0,-0.9014201887,-0.6600658584,6.548383646 H,0,-1.6254501264,-1.2784263781,6.0306411764 H,0,-1.6195675952,-1.2152491563,8.4866065159 C,0,0.0735406545,0.1357712819,10.1367533071 H,0,0.4354836533,1.0904480638,10.5194403239 H,0,-0.9174861115,-0.0469532289,10.5528201584 H,0,0.739803513,-0.6445454168,10.5129745757 H,0,1.69305441,1.4814291232,8.4132753005 H,0,1.6706984572,1.4457253657,5.957155534 H,0,2.1531783982,0.0052547463,4.1325464463 H,0,2.1383566602,-0.0234944215,1.6765195069 H,0,-0.9888520011,-0.218951294,-0.3963946273 H,0,0.3195561382,0.964444453,-0.3910434288 H,0,0.6945656258,-0.7558628069,-0.3877058784 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.505 calculate D2E/DX2 analytically ! ! R2 R(1,26) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.0925 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0912 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3939 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.385 calculate D2E/DX2 analytically ! ! R8 R(3,25) 1.0849 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3965 calculate D2E/DX2 analytically ! ! R10 R(4,24) 1.0838 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3938 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4816 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3879 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3953 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.3949 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3863 calculate D2E/DX2 analytically ! ! R19 R(11,23) 1.0838 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3927 calculate D2E/DX2 analytically ! ! R21 R(12,22) 1.0847 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.3923 calculate D2E/DX2 analytically ! ! R23 R(13,18) 1.505 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.3866 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.0846 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.0838 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.0903 calculate D2E/DX2 analytically ! ! R28 R(18,20) 1.0902 calculate D2E/DX2 analytically ! ! R29 R(18,21) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,26) 111.2554 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 110.801 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 111.0507 calculate D2E/DX2 analytically ! ! A4 A(26,1,27) 107.8857 calculate D2E/DX2 analytically ! ! A5 A(26,1,28) 108.2265 calculate D2E/DX2 analytically ! ! A6 A(27,1,28) 107.4716 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6283 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.4481 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.9194 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.15 calculate D2E/DX2 analytically ! ! A11 A(2,3,25) 119.3123 calculate D2E/DX2 analytically ! ! A12 A(4,3,25) 119.5356 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.912 calculate D2E/DX2 analytically ! ! A14 A(3,4,24) 119.6627 calculate D2E/DX2 analytically ! ! A15 A(5,4,24) 119.4063 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.9587 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.9428 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 121.0985 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.9233 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.4568 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.606 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.1362 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.3785 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.484 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 120.9693 calculate D2E/DX2 analytically ! ! A26 A(5,10,15) 121.0733 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 117.957 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 120.9191 calculate D2E/DX2 analytically ! ! A29 A(10,11,23) 119.4252 calculate D2E/DX2 analytically ! ! A30 A(12,11,23) 119.6343 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 121.1436 calculate D2E/DX2 analytically ! ! A32 A(11,12,22) 119.509 calculate D2E/DX2 analytically ! ! A33 A(13,12,22) 119.3446 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 117.9178 calculate D2E/DX2 analytically ! ! A35 A(12,13,18) 120.9756 calculate D2E/DX2 analytically ! ! A36 A(14,13,18) 121.0961 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 121.1425 calculate D2E/DX2 analytically ! ! A38 A(13,14,17) 119.3496 calculate D2E/DX2 analytically ! ! A39 A(15,14,17) 119.5071 calculate D2E/DX2 analytically ! ! A40 A(10,15,14) 120.9193 calculate D2E/DX2 analytically ! ! A41 A(10,15,16) 119.4361 calculate D2E/DX2 analytically ! ! A42 A(14,15,16) 119.6329 calculate D2E/DX2 analytically ! ! A43 A(13,18,19) 111.1494 calculate D2E/DX2 analytically ! ! A44 A(13,18,20) 111.2447 calculate D2E/DX2 analytically ! ! A45 A(13,18,21) 110.7394 calculate D2E/DX2 analytically ! ! A46 A(19,18,20) 108.3334 calculate D2E/DX2 analytically ! ! A47 A(19,18,21) 107.5759 calculate D2E/DX2 analytically ! ! A48 A(20,18,21) 107.6454 calculate D2E/DX2 analytically ! ! D1 D(26,1,2,3) 167.9651 calculate D2E/DX2 analytically ! ! D2 D(26,1,2,7) -12.7954 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,3) -72.0162 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,7) 107.2233 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 47.3468 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,7) -133.4137 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.0399 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,25) -1.4983 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.2258 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,25) 179.236 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -179.0477 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 0.5387 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.2116 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.7981 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0896 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,24) 178.4955 calculate D2E/DX2 analytically ! ! D17 D(25,3,4,5) -179.3709 calculate D2E/DX2 analytically ! ! D18 D(25,3,4,24) -0.9651 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0654 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.968 calculate D2E/DX2 analytically ! ! D21 D(24,4,5,6) -178.3445 calculate D2E/DX2 analytically ! ! D22 D(24,4,5,10) 1.5581 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.0795 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -178.7191 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -179.9819 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 1.3785 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) 39.4647 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,15) -140.7819 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) -140.6358 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,15) 39.1175 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) -0.0612 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -179.6473 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 178.5764 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) -1.0096 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,12) 179.8449 calculate D2E/DX2 analytically ! ! D36 D(5,10,11,23) 1.5351 calculate D2E/DX2 analytically ! ! D37 D(15,10,11,12) 0.084 calculate D2E/DX2 analytically ! ! D38 D(15,10,11,23) -178.2257 calculate D2E/DX2 analytically ! ! D39 D(5,10,15,14) -179.8576 calculate D2E/DX2 analytically ! ! D40 D(5,10,15,16) 1.3983 calculate D2E/DX2 analytically ! ! D41 D(11,10,15,14) -0.097 calculate D2E/DX2 analytically ! ! D42 D(11,10,15,16) -178.8412 calculate D2E/DX2 analytically ! ! D43 D(10,11,12,13) 0.1218 calculate D2E/DX2 analytically ! ! D44 D(10,11,12,22) -179.261 calculate D2E/DX2 analytically ! ! D45 D(23,11,12,13) 178.428 calculate D2E/DX2 analytically ! ! D46 D(23,11,12,22) -0.9548 calculate D2E/DX2 analytically ! ! D47 D(11,12,13,14) -0.3076 calculate D2E/DX2 analytically ! ! D48 D(11,12,13,18) 178.5252 calculate D2E/DX2 analytically ! ! D49 D(22,12,13,14) 179.0762 calculate D2E/DX2 analytically ! ! D50 D(22,12,13,18) -2.091 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,15) 0.2946 calculate D2E/DX2 analytically ! ! D52 D(12,13,14,17) 179.9473 calculate D2E/DX2 analytically ! ! D53 D(18,13,14,15) -178.5367 calculate D2E/DX2 analytically ! ! D54 D(18,13,14,17) 1.116 calculate D2E/DX2 analytically ! ! D55 D(12,13,18,19) 31.3027 calculate D2E/DX2 analytically ! ! D56 D(12,13,18,20) 152.1167 calculate D2E/DX2 analytically ! ! D57 D(12,13,18,21) -88.2154 calculate D2E/DX2 analytically ! ! D58 D(14,13,18,19) -149.9018 calculate D2E/DX2 analytically ! ! D59 D(14,13,18,20) -29.0878 calculate D2E/DX2 analytically ! ! D60 D(14,13,18,21) 90.5801 calculate D2E/DX2 analytically ! ! D61 D(13,14,15,10) -0.0955 calculate D2E/DX2 analytically ! ! D62 D(13,14,15,16) 178.6463 calculate D2E/DX2 analytically ! ! D63 D(17,14,15,10) -179.7476 calculate D2E/DX2 analytically ! ! D64 D(17,14,15,16) -1.0059 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003594 -0.005504 -0.000049 2 6 0 0.000433 0.000222 1.504922 3 6 0 1.198399 0.003138 2.217591 4 6 0 1.208183 0.028269 3.602325 5 6 0 0.015197 0.049622 4.327899 6 6 0 -1.182907 0.043445 3.615807 7 6 0 -1.187720 0.018522 2.228117 8 1 0 -2.133503 0.020025 1.697538 9 1 0 -2.122945 0.080725 4.153923 10 6 0 0.024863 0.075800 5.809236 11 6 0 0.958539 0.842083 6.507710 12 6 0 0.964613 0.868313 7.893710 13 6 0 0.042750 0.130429 8.632124 14 6 0 -0.891324 -0.630927 7.934683 15 6 0 -0.901420 -0.660066 6.548384 16 1 0 -1.625450 -1.278426 6.030641 17 1 0 -1.619568 -1.215249 8.486607 18 6 0 0.073541 0.135771 10.136753 19 1 0 0.435484 1.090448 10.519440 20 1 0 -0.917486 -0.046953 10.552820 21 1 0 0.739804 -0.644545 10.512975 22 1 0 1.693054 1.481429 8.413275 23 1 0 1.670698 1.445725 5.957156 24 1 0 2.153178 0.005255 4.132546 25 1 0 2.138357 -0.023494 1.676520 26 1 0 -0.988852 -0.218951 -0.396395 27 1 0 0.319556 0.964444 -0.391043 28 1 0 0.694566 -0.755863 -0.387706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504985 0.000000 3 C 2.519040 1.393926 0.000000 4 C 3.798589 2.420444 1.384997 0.000000 5 C 4.328315 2.823449 2.419820 1.396470 0.000000 6 C 3.805863 2.420330 2.761747 2.391175 1.393760 7 C 2.526763 1.391062 2.386192 2.762045 2.420137 8 H 2.729402 2.142703 3.372286 3.846446 3.396556 9 H 4.667450 3.395942 3.845351 3.376895 2.145433 10 C 5.809893 4.305047 3.779203 2.504588 1.481599 11 C 6.631836 5.162808 4.377954 3.027520 2.503889 12 C 7.999910 6.519191 5.746435 4.379610 3.779769 13 C 8.633333 7.128518 6.519046 5.164063 4.305072 14 C 8.009495 6.521918 6.119977 4.859197 3.780716 15 C 6.643002 5.165833 4.858482 3.688291 2.504874 16 H 6.375213 4.976000 4.914863 3.953940 2.711967 17 H 8.724762 7.269504 6.980398 5.779162 4.644050 18 C 10.138028 8.633205 7.999752 6.633078 5.809786 19 H 10.585240 9.090622 8.407436 7.040722 6.292467 20 H 10.593071 9.094464 8.599740 7.268666 6.295146 21 H 10.558127 9.061314 8.333258 6.959104 6.265946 22 H 8.709149 7.265280 6.388782 5.048962 4.642798 23 H 6.354022 4.970076 4.035897 2.787172 2.710031 24 H 4.658238 3.396874 2.139781 1.083827 2.147346 25 H 2.714483 2.144930 1.084891 2.139306 3.397495 26 H 1.089770 2.154466 3.415598 4.569227 4.837272 27 H 1.092478 2.150872 2.915724 4.196794 4.816426 28 H 1.091219 2.153026 2.759982 4.098660 4.831902 6 7 8 9 10 6 C 0.000000 7 C 1.387922 0.000000 8 H 2.141013 1.084446 0.000000 9 H 1.083804 2.141785 2.457158 0.000000 10 C 2.504173 3.781276 4.644105 2.711671 0.000000 11 C 3.686016 4.857941 5.777046 3.951648 1.395280 12 C 4.857232 6.119937 6.979289 4.913178 2.419967 13 C 5.164614 6.522107 7.268890 4.974635 2.823474 14 C 4.380923 5.751046 6.392865 4.039491 2.419998 15 C 3.028889 4.382596 5.050867 2.788250 1.394933 16 H 2.788299 4.041394 4.551909 2.369993 2.146272 17 H 5.049720 6.393541 6.919645 4.550284 3.396951 18 C 6.641530 8.009435 8.723806 6.373526 4.328207 19 H 7.167675 8.516446 9.250484 6.934328 4.835716 20 H 6.942678 8.329345 8.938636 6.512704 4.837839 21 H 7.193126 8.531932 9.295669 7.011340 4.811985 22 H 5.775349 6.978190 7.866345 5.887776 3.397010 23 H 3.948591 4.910519 5.886333 4.416628 2.146474 24 H 3.376084 3.845599 4.930023 4.276842 2.710349 25 H 3.846571 3.371767 4.272133 4.930221 4.642850 26 H 4.025453 2.642727 2.398310 4.699081 6.294787 27 H 4.377269 3.166489 3.357321 5.234834 6.270566 28 H 4.493541 3.314393 3.598363 5.409680 6.288263 11 12 13 14 15 11 C 0.000000 12 C 1.386262 0.000000 13 C 2.420384 1.392681 0.000000 14 C 2.761884 2.386190 1.392330 0.000000 15 C 2.391140 2.761870 2.420396 1.386642 0.000000 16 H 3.376559 3.845509 3.396392 2.140928 1.083811 17 H 3.846463 3.372054 2.143671 1.084615 2.140250 18 C 3.801586 2.522275 1.504953 2.523471 3.802670 19 H 4.053301 2.687709 2.153564 3.377058 4.541024 20 H 4.546732 3.383914 2.154667 2.682602 4.051133 21 H 4.277856 3.033122 2.150364 3.050959 4.290902 22 H 2.139966 1.084660 2.143968 3.371960 3.846443 23 H 1.083820 2.140609 3.396421 3.845395 3.376344 24 H 2.787265 4.037810 4.971497 4.912226 3.950885 25 H 5.047930 6.389558 7.266065 6.979438 5.777588 26 H 7.251537 8.586269 9.093977 8.341828 6.959323 27 H 6.929363 8.310384 9.065857 8.563245 7.230869 28 H 7.083069 8.443502 9.086678 8.473064 7.117983 16 17 18 19 20 16 H 0.000000 17 H 2.456785 0.000000 18 C 4.663334 2.723023 0.000000 19 H 5.477986 3.697552 1.090348 0.000000 20 H 4.740026 2.475292 1.090245 1.767858 0.000000 21 H 5.107597 3.162041 1.092860 1.761492 1.762190 22 H 4.930134 4.272109 2.721029 2.484005 3.705203 23 H 4.276798 4.929986 4.662181 4.739876 5.481507 24 H 4.419121 5.889065 6.355504 6.702278 7.116995 25 H 5.890626 7.868898 8.710016 9.074023 9.387622 26 H 6.544810 8.960922 10.592531 11.085969 10.950798 27 H 7.074712 9.344728 10.563225 10.911827 11.059898 28 H 6.844759 9.182574 10.580403 11.065343 11.081353 21 22 23 24 25 21 H 0.000000 22 H 3.136430 0.000000 23 H 5.098165 2.456481 0.000000 24 H 6.567323 4.551422 2.374224 0.000000 25 H 8.967976 6.917150 4.549852 2.456240 0.000000 26 H 11.053674 9.364518 7.086040 5.516696 3.756942 27 H 11.030098 8.925794 6.508214 4.974443 2.925556 28 H 10.901343 9.135629 6.786538 4.810357 2.623342 26 27 28 26 H 0.000000 27 H 1.764196 0.000000 28 H 1.766987 1.760710 0.000000 Stoichiometry C14H14 Framework group C1[X(C14H14)] Deg. of freedom 78 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 -5.069054 -0.014016 -0.007029 2 6 0 -3.564233 0.003928 0.006119 3 6 0 -2.844113 -1.119770 0.408311 4 6 0 -1.459120 -1.121796 0.405855 5 6 0 -0.740790 0.005292 0.001129 6 6 0 -1.460387 1.130202 -0.398024 7 6 0 -2.848300 1.127436 -0.394160 8 1 0 -3.384706 2.013688 -0.714862 9 1 0 -0.927647 2.011185 -0.736679 10 6 0 0.740807 0.004112 -0.001097 11 6 0 1.457283 -1.122317 -0.406839 12 6 0 2.843536 -1.121191 -0.411543 13 6 0 3.564265 0.000801 -0.009992 14 6 0 2.848899 1.125991 0.390983 15 6 0 1.462275 1.129618 0.397098 16 1 0 0.930184 2.011357 0.734828 17 1 0 3.386834 2.012446 0.709123 18 6 0 5.068951 -0.013178 0.014727 19 1 0 5.469114 -0.665704 -0.761764 20 1 0 5.475822 0.987200 -0.134719 21 1 0 5.436818 -0.380203 0.976137 22 1 0 3.377393 -2.005343 -0.742841 23 1 0 0.920925 -1.999955 -0.748509 24 1 0 -0.923421 -2.000207 0.746594 25 1 0 -3.379638 -2.004225 0.736852 26 1 0 -5.474975 0.988747 -0.138525 27 1 0 -5.442503 -0.636848 -0.823194 28 1 0 -5.464319 -0.422807 0.924322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8067483 0.3010526 0.2787774 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 781.4720641068 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 462 RedAO= T EigKep= 1.06D-06 NBF= 462 NBsUse= 460 1.00D-06 EigRej= 9.49D-07 NBFU= 460 Initial guess from the checkpoint file: "/scratch/webmo-13362/124592/Gau-31477.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -541.847022332 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 460 NBasis= 462 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 460 NOA= 49 NOB= 49 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.22676622D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.31D-14 1.15D-09 XBig12= 1.65D+02 8.29D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.31D-14 1.15D-09 XBig12= 1.62D+01 7.53D-01. 84 vectors produced by pass 2 Test12= 2.31D-14 1.15D-09 XBig12= 2.73D-01 1.23D-01. 84 vectors produced by pass 3 Test12= 2.31D-14 1.15D-09 XBig12= 2.20D-03 6.60D-03. 84 vectors produced by pass 4 Test12= 2.31D-14 1.15D-09 XBig12= 1.26D-05 4.14D-04. 84 vectors produced by pass 5 Test12= 2.31D-14 1.15D-09 XBig12= 6.65D-08 2.97D-05. 62 vectors produced by pass 6 Test12= 2.31D-14 1.15D-09 XBig12= 3.06D-10 1.43D-06. 46 vectors produced by pass 7 Test12= 2.31D-14 1.15D-09 XBig12= 7.07D-12 3.36D-07. 39 vectors produced by pass 8 Test12= 2.31D-14 1.15D-09 XBig12= 5.10D-13 1.31D-07. 39 vectors produced by pass 9 Test12= 2.31D-14 1.15D-09 XBig12= 6.46D-14 2.44D-08. 36 vectors produced by pass 10 Test12= 2.31D-14 1.15D-09 XBig12= 2.72D-15 5.09D-09. 26 vectors produced by pass 11 Test12= 2.31D-14 1.15D-09 XBig12= 3.72D-16 2.17D-09. 26 vectors produced by pass 12 Test12= 2.31D-14 1.15D-09 XBig12= 9.70D-15 9.22D-09. 26 vectors produced by pass 13 Test12= 2.31D-14 1.15D-09 XBig12= 1.61D-14 1.25D-08. 26 vectors produced by pass 14 Test12= 2.31D-14 1.15D-09 XBig12= 2.22D-14 1.43D-08. 26 vectors produced by pass 15 Test12= 2.31D-14 1.15D-09 XBig12= 1.28D-14 1.02D-08. 26 vectors produced by pass 16 Test12= 2.31D-14 1.15D-09 XBig12= 1.57D-14 1.17D-08. 26 vectors produced by pass 17 Test12= 2.31D-14 1.15D-09 XBig12= 7.46D-15 8.07D-09. 26 vectors produced by pass 18 Test12= 2.31D-14 1.15D-09 XBig12= 5.29D-15 5.68D-09. 23 vectors produced by pass 19 Test12= 2.31D-14 1.15D-09 XBig12= 6.33D-15 6.29D-09. 23 vectors produced by pass 20 Test12= 2.31D-14 1.15D-09 XBig12= 5.85D-15 5.83D-09. 19 vectors produced by pass 21 Test12= 2.31D-14 1.15D-09 XBig12= 5.91D-15 5.79D-09. 18 vectors produced by pass 22 Test12= 2.31D-14 1.15D-09 XBig12= 6.44D-15 5.63D-09. 12 vectors produced by pass 23 Test12= 2.31D-14 1.15D-09 XBig12= 3.46D-15 4.03D-09. 12 vectors produced by pass 24 Test12= 2.31D-14 1.15D-09 XBig12= 2.74D-15 3.84D-09. 12 vectors produced by pass 25 Test12= 2.31D-14 1.15D-09 XBig12= 4.24D-15 4.69D-09. 7 vectors produced by pass 26 Test12= 2.31D-14 1.15D-09 XBig12= 1.99D-15 2.97D-09. 7 vectors produced by pass 27 Test12= 2.31D-14 1.15D-09 XBig12= 5.19D-15 5.07D-09. 7 vectors produced by pass 28 Test12= 2.31D-14 1.15D-09 XBig12= 3.30D-15 4.10D-09. 7 vectors produced by pass 29 Test12= 2.31D-14 1.15D-09 XBig12= 2.80D-15 4.20D-09. 7 vectors produced by pass 30 Test12= 2.31D-14 1.15D-09 XBig12= 2.48D-15 2.92D-09. 7 vectors produced by pass 31 Test12= 2.31D-14 1.15D-09 XBig12= 1.67D-15 3.30D-09. 7 vectors produced by pass 32 Test12= 2.31D-14 1.15D-09 XBig12= 2.76D-15 4.02D-09. 7 vectors produced by pass 33 Test12= 2.31D-14 1.15D-09 XBig12= 1.95D-15 2.90D-09. 7 vectors produced by pass 34 Test12= 2.31D-14 1.15D-09 XBig12= 2.19D-15 3.55D-09. 6 vectors produced by pass 35 Test12= 2.31D-14 1.15D-09 XBig12= 1.57D-15 2.77D-09. 5 vectors produced by pass 36 Test12= 2.31D-14 1.15D-09 XBig12= 7.51D-16 1.81D-09. 5 vectors produced by pass 37 Test12= 2.31D-14 1.15D-09 XBig12= 1.53D-15 2.77D-09. 5 vectors produced by pass 38 Test12= 2.31D-14 1.15D-09 XBig12= 1.73D-15 3.21D-09. 4 vectors produced by pass 39 Test12= 2.31D-14 1.15D-09 XBig12= 1.45D-15 2.68D-09. 3 vectors produced by pass 40 Test12= 2.31D-14 1.15D-09 XBig12= 1.14D-15 2.25D-09. 3 vectors produced by pass 41 Test12= 2.31D-14 1.15D-09 XBig12= 1.45D-15 2.09D-09. 3 vectors produced by pass 42 Test12= 2.31D-14 1.15D-09 XBig12= 1.62D-15 2.61D-09. 3 vectors produced by pass 43 Test12= 2.31D-14 1.15D-09 XBig12= 1.59D-15 2.68D-09. 3 vectors produced by pass 44 Test12= 2.31D-14 1.15D-09 XBig12= 2.34D-15 3.34D-09. 3 vectors produced by pass 45 Test12= 2.31D-14 1.15D-09 XBig12= 1.30D-15 3.23D-09. 3 vectors produced by pass 46 Test12= 2.31D-14 1.15D-09 XBig12= 2.45D-15 3.05D-09. 3 vectors produced by pass 47 Test12= 2.31D-14 1.15D-09 XBig12= 1.15D-15 2.26D-09. 3 vectors produced by pass 48 Test12= 2.31D-14 1.15D-09 XBig12= 1.23D-15 1.92D-09. 3 vectors produced by pass 49 Test12= 2.31D-14 1.15D-09 XBig12= 1.60D-15 2.22D-09. 3 vectors produced by pass 50 Test12= 2.31D-14 1.15D-09 XBig12= 1.93D-15 3.02D-09. 2 vectors produced by pass 51 Test12= 2.31D-14 1.15D-09 XBig12= 8.83D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.87D-15 Solved reduced A of dimension 1176 with 87 vectors. Isotropic polarizability for W= 0.000000 167.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.54802 -10.54792 -10.54791 -10.54753 -10.53948 Alpha occ. eigenvalues -- -10.53936 -10.53930 -10.53917 -10.53735 -10.53732 Alpha occ. eigenvalues -- -10.53728 -10.53727 -10.53228 -10.53227 -0.97831 Alpha occ. eigenvalues -- -0.95824 -0.89617 -0.85564 -0.84688 -0.83891 Alpha occ. eigenvalues -- -0.79630 -0.75547 -0.70533 -0.67966 -0.67763 Alpha occ. eigenvalues -- -0.64915 -0.60010 -0.54767 -0.54221 -0.53272 Alpha occ. eigenvalues -- -0.52117 -0.50886 -0.49091 -0.48984 -0.48957 Alpha occ. eigenvalues -- -0.48119 -0.46767 -0.45460 -0.45152 -0.43356 Alpha occ. eigenvalues -- -0.41761 -0.41491 -0.40357 -0.39154 -0.38841 Alpha occ. eigenvalues -- -0.32019 -0.30687 -0.30668 -0.26761 Alpha virt. eigenvalues -- -0.00228 0.01068 0.01547 0.01780 0.01949 Alpha virt. eigenvalues -- 0.02318 0.02779 0.03518 0.03929 0.04408 Alpha virt. eigenvalues -- 0.05053 0.05363 0.05792 0.06346 0.06427 Alpha virt. eigenvalues -- 0.06430 0.06708 0.07943 0.08689 0.09353 Alpha virt. eigenvalues -- 0.09497 0.09637 0.11419 0.11560 0.12055 Alpha virt. eigenvalues -- 0.12269 0.12906 0.13134 0.13603 0.14695 Alpha virt. eigenvalues -- 0.15158 0.15685 0.16104 0.16160 0.16311 Alpha virt. eigenvalues -- 0.17660 0.18128 0.18660 0.18722 0.19094 Alpha virt. eigenvalues -- 0.19637 0.20349 0.20464 0.20954 0.21468 Alpha virt. eigenvalues -- 0.21655 0.21952 0.22222 0.22626 0.22737 Alpha virt. eigenvalues -- 0.22831 0.23048 0.23782 0.24170 0.24619 Alpha virt. eigenvalues -- 0.25008 0.25343 0.26119 0.26184 0.26470 Alpha virt. eigenvalues -- 0.26660 0.26768 0.27557 0.27823 0.28143 Alpha virt. eigenvalues -- 0.28369 0.29319 0.30044 0.30777 0.30988 Alpha virt. eigenvalues -- 0.31592 0.31863 0.32084 0.32388 0.33716 Alpha virt. eigenvalues -- 0.34373 0.35399 0.35798 0.37459 0.38767 Alpha virt. eigenvalues -- 0.39809 0.41384 0.42248 0.42984 0.44127 Alpha virt. eigenvalues -- 0.45141 0.47081 0.48701 0.49265 0.50305 Alpha virt. eigenvalues -- 0.51528 0.52939 0.54361 0.55046 0.55551 Alpha virt. eigenvalues -- 0.55670 0.56139 0.56864 0.57011 0.57758 Alpha virt. eigenvalues -- 0.58004 0.58618 0.58695 0.59124 0.59447 Alpha virt. eigenvalues -- 0.60831 0.61103 0.61686 0.62052 0.63561 Alpha virt. eigenvalues -- 0.63936 0.64333 0.64918 0.65116 0.66536 Alpha virt. eigenvalues -- 0.67197 0.67497 0.68294 0.69173 0.69531 Alpha virt. eigenvalues -- 0.69916 0.70105 0.70987 0.71390 0.71408 Alpha virt. eigenvalues -- 0.71929 0.72234 0.72815 0.74175 0.75111 Alpha virt. eigenvalues -- 0.75618 0.76280 0.76539 0.77396 0.78182 Alpha virt. eigenvalues -- 0.78434 0.79270 0.79840 0.81176 0.81888 Alpha virt. eigenvalues -- 0.82109 0.83260 0.84265 0.85389 0.85499 Alpha virt. eigenvalues -- 0.85887 0.85945 0.86566 0.86794 0.88001 Alpha virt. eigenvalues -- 0.88213 0.89443 0.90214 0.90666 0.91874 Alpha virt. eigenvalues -- 0.92756 0.93889 0.94468 0.94911 0.95335 Alpha virt. eigenvalues -- 0.96857 0.98905 0.99105 1.00157 1.01481 Alpha virt. eigenvalues -- 1.03325 1.04158 1.06155 1.06785 1.08088 Alpha virt. eigenvalues -- 1.09480 1.10037 1.11536 1.12184 1.14772 Alpha virt. eigenvalues -- 1.15135 1.16156 1.17992 1.18929 1.19752 Alpha virt. eigenvalues -- 1.22220 1.22871 1.24720 1.25470 1.25529 Alpha virt. eigenvalues -- 1.27115 1.27449 1.30123 1.31297 1.31813 Alpha virt. eigenvalues -- 1.33601 1.33867 1.34446 1.36895 1.37875 Alpha virt. eigenvalues -- 1.38156 1.39609 1.41273 1.41940 1.42450 Alpha virt. eigenvalues -- 1.42641 1.44334 1.45864 1.46309 1.47683 Alpha virt. eigenvalues -- 1.47712 1.48759 1.49739 1.50449 1.52310 Alpha virt. eigenvalues -- 1.53209 1.56061 1.59347 1.60577 1.63531 Alpha virt. eigenvalues -- 1.64165 1.66154 1.68442 1.68677 1.70950 Alpha virt. eigenvalues -- 1.72018 1.74285 1.74885 1.77844 1.78184 Alpha virt. eigenvalues -- 1.81342 1.82619 1.82831 1.82925 1.85168 Alpha virt. eigenvalues -- 1.86933 1.88107 1.89853 1.91226 1.91750 Alpha virt. eigenvalues -- 1.93710 1.97020 1.98111 2.01052 2.02731 Alpha virt. eigenvalues -- 2.03500 2.04280 2.05453 2.13702 2.18973 Alpha virt. eigenvalues -- 2.24172 2.24569 2.27403 2.28342 2.30229 Alpha virt. eigenvalues -- 2.32252 2.33414 2.33858 2.37896 2.39171 Alpha virt. eigenvalues -- 2.39622 2.40077 2.40499 2.41662 2.48382 Alpha virt. eigenvalues -- 2.48941 2.51957 2.53841 2.58334 2.59409 Alpha virt. eigenvalues -- 2.64714 2.66500 2.69183 2.71246 2.73956 Alpha virt. eigenvalues -- 2.74680 2.75151 2.76145 2.77060 2.77805 Alpha virt. eigenvalues -- 2.78318 2.78483 2.79227 2.81360 2.83888 Alpha virt. eigenvalues -- 2.86798 2.87204 2.89248 2.94022 2.94670 Alpha virt. eigenvalues -- 2.95504 2.95755 2.96086 2.98867 2.99645 Alpha virt. eigenvalues -- 3.00144 3.03655 3.06615 3.06980 3.09408 Alpha virt. eigenvalues -- 3.10663 3.12470 3.12762 3.14290 3.16404 Alpha virt. eigenvalues -- 3.17467 3.17771 3.18960 3.20205 3.20598 Alpha virt. eigenvalues -- 3.21436 3.24122 3.24301 3.27402 3.28488 Alpha virt. eigenvalues -- 3.30461 3.31205 3.32731 3.33347 3.34384 Alpha virt. eigenvalues -- 3.35619 3.36226 3.36406 3.37826 3.39762 Alpha virt. eigenvalues -- 3.40761 3.41421 3.41850 3.42649 3.46012 Alpha virt. eigenvalues -- 3.46466 3.47746 3.49465 3.50989 3.52354 Alpha virt. eigenvalues -- 3.53281 3.53924 3.55766 3.56389 3.57407 Alpha virt. eigenvalues -- 3.57598 3.58603 3.59540 3.60568 3.61214 Alpha virt. eigenvalues -- 3.61748 3.62763 3.64463 3.64930 3.65275 Alpha virt. eigenvalues -- 3.66732 3.67684 3.68856 3.70628 3.70933 Alpha virt. eigenvalues -- 3.71432 3.72818 3.74942 3.75647 3.78283 Alpha virt. eigenvalues -- 3.79951 3.81379 3.83990 3.84305 3.85232 Alpha virt. eigenvalues -- 3.86140 3.87648 3.87834 3.89652 3.90659 Alpha virt. eigenvalues -- 3.92058 3.95515 3.99792 4.00464 4.00995 Alpha virt. eigenvalues -- 4.02430 4.05662 4.08793 4.09428 4.11144 Alpha virt. eigenvalues -- 4.12679 4.15797 4.16176 4.16683 4.19760 Alpha virt. eigenvalues -- 4.20755 4.24906 4.27770 4.33058 4.35782 Alpha virt. eigenvalues -- 4.44380 4.54983 4.55427 4.68192 4.69266 Alpha virt. eigenvalues -- 4.73964 4.83066 4.83212 4.85987 5.12954 Alpha virt. eigenvalues -- 5.31888 5.32898 23.72434 23.84293 24.00969 Alpha virt. eigenvalues -- 24.04070 24.10434 24.11386 24.13645 24.18992 Alpha virt. eigenvalues -- 24.22592 24.24144 24.25269 24.29656 24.30356 Alpha virt. eigenvalues -- 24.35998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.941940 -0.515410 -0.054939 -0.065770 -0.100875 0.083010 2 C -0.515410 5.976526 -0.219560 0.716037 -0.724058 0.492689 3 C -0.054939 -0.219560 8.063603 -1.625804 0.515408 -1.479192 4 C -0.065770 0.716037 -1.625804 8.407434 -0.534624 0.532963 5 C -0.100875 -0.724058 0.515408 -0.534624 6.240557 -0.349479 6 C 0.083010 0.492689 -1.479192 0.532963 -0.349479 7.899102 7 C 0.098755 -0.285500 1.022930 -1.747391 0.598571 -1.430136 8 H -0.003863 -0.020069 -0.003139 -0.000241 0.025367 0.031448 9 H -0.000754 -0.000632 -0.000013 -0.019464 -0.034195 0.374691 10 C 0.023055 -0.168895 0.075645 -0.469717 0.478747 -0.432020 11 C -0.001342 0.053731 0.166780 0.960357 -0.373517 -0.667154 12 C -0.004036 -0.034481 0.084882 0.008512 0.139880 -0.134346 13 C 0.002044 0.031391 -0.029838 0.133387 -0.168447 0.074702 14 C -0.004410 -0.035815 0.020915 -0.144055 0.096465 0.049257 15 C 0.002243 0.157110 -0.242106 -0.356018 -0.526298 1.245721 16 H -0.000212 -0.002175 0.000966 -0.007120 0.014621 0.009451 17 H -0.000001 -0.000006 -0.000032 0.000109 -0.001170 -0.000110 18 C 0.000081 0.001980 -0.003959 -0.002537 0.023708 0.002512 19 H 0.000000 0.000004 -0.000022 -0.000469 0.000544 0.000244 20 H 0.000000 -0.000003 0.000034 0.000373 0.000238 -0.000317 21 H 0.000000 -0.000002 -0.000038 -0.000034 -0.000655 0.000069 22 H -0.000001 0.000014 -0.000321 -0.000165 -0.001393 -0.000120 23 H -0.000201 -0.000836 0.000269 0.011053 0.013639 -0.005058 24 H -0.000361 0.003241 0.013217 0.359813 -0.029522 -0.021804 25 H -0.002986 0.008482 0.299518 0.008681 0.017814 -0.005790 26 H 0.473620 -0.163223 -0.060473 0.011057 -0.002641 0.045354 27 H 0.339270 0.079682 -0.070392 -0.007440 0.006332 -0.000374 28 H 0.443767 -0.085729 0.069680 0.015182 -0.006597 -0.000619 7 8 9 10 11 12 1 C 0.098755 -0.003863 -0.000754 0.023055 -0.001342 -0.004036 2 C -0.285500 -0.020069 -0.000632 -0.168895 0.053731 -0.034481 3 C 1.022930 -0.003139 -0.000013 0.075645 0.166780 0.084882 4 C -1.747391 -0.000241 -0.019464 -0.469717 0.960357 0.008512 5 C 0.598571 0.025367 -0.034195 0.478747 -0.373517 0.139880 6 C -1.430136 0.031448 0.374691 -0.432020 -0.667154 -0.134346 7 C 8.092147 0.311185 0.009275 0.149959 -0.041451 0.027634 8 H 0.311185 0.538530 -0.004587 -0.001224 0.000072 -0.000008 9 H 0.009275 -0.004587 0.525950 0.015545 -0.003371 -0.000100 10 C 0.149959 -0.001224 0.015545 6.437264 -0.244152 0.367434 11 C -0.041451 0.000072 -0.003371 -0.244152 8.036290 -1.270292 12 C 0.027634 -0.000008 -0.000100 0.367434 -1.270292 8.071827 13 C -0.046435 -0.000018 -0.001473 -0.836075 0.528596 -0.332956 14 C 0.059828 -0.000120 -0.002272 0.697314 -1.510458 1.014823 15 C -0.104614 -0.000484 0.009303 -0.716876 0.285095 -1.714670 16 H 0.000202 0.000039 0.001020 -0.022453 -0.018708 0.002533 17 H -0.000146 0.000000 0.000039 0.023540 -0.001840 0.001385 18 C -0.004030 -0.000001 -0.000193 -0.091677 -0.020935 0.109172 19 H -0.000029 0.000000 0.000000 -0.006621 0.032441 0.111989 20 H 0.000005 0.000000 0.000001 0.002618 0.005019 -0.071746 21 H 0.000022 0.000000 0.000000 0.003442 -0.003919 -0.052480 22 H 0.000003 0.000000 0.000001 0.020307 0.029527 0.308134 23 H 0.000499 0.000001 0.000087 -0.037849 0.372912 0.008277 24 H 0.005251 0.000075 -0.000366 0.007701 0.019222 0.001858 25 H 0.016710 -0.000317 0.000075 -0.002391 0.000833 -0.000353 26 H 0.064133 0.003171 -0.000040 0.000409 0.000281 0.000016 27 H 0.014013 0.000234 0.000017 -0.000884 0.000189 -0.000014 28 H -0.072538 0.000087 0.000010 0.000350 -0.000561 -0.000022 13 14 15 16 17 18 1 C 0.002044 -0.004410 0.002243 -0.000212 -0.000001 0.000081 2 C 0.031391 -0.035815 0.157110 -0.002175 -0.000006 0.001980 3 C -0.029838 0.020915 -0.242106 0.000966 -0.000032 -0.003959 4 C 0.133387 -0.144055 -0.356018 -0.007120 0.000109 -0.002537 5 C -0.168447 0.096465 -0.526298 0.014621 -0.001170 0.023708 6 C 0.074702 0.049257 1.245721 0.009451 -0.000110 0.002512 7 C -0.046435 0.059828 -0.104614 0.000202 -0.000146 -0.004030 8 H -0.000018 -0.000120 -0.000484 0.000039 0.000000 -0.000001 9 H -0.001473 -0.002272 0.009303 0.001020 0.000039 -0.000193 10 C -0.836075 0.697314 -0.716876 -0.022453 0.023540 -0.091677 11 C 0.528596 -1.510458 0.285095 -0.018708 -0.001840 -0.020935 12 C -0.332956 1.014823 -1.714670 0.002533 0.001385 0.109172 13 C 6.230083 -0.333315 0.721835 -0.003870 -0.015712 -0.572024 14 C -0.333315 8.160977 -1.676776 0.015553 0.304008 -0.018695 15 C 0.721835 -1.676776 8.737251 0.357782 0.033227 0.038795 16 H -0.003870 0.015553 0.357782 0.526555 -0.004711 -0.000549 17 H -0.015712 0.304008 0.033227 -0.004711 0.537560 -0.004065 18 C -0.572024 -0.018695 0.038795 -0.000549 -0.004065 5.939781 19 H -0.159942 -0.093140 0.004190 0.000013 0.000058 0.477339 20 H -0.141591 0.085709 0.036733 -0.000025 0.001990 0.449909 21 H 0.090979 -0.010051 -0.001929 0.000010 0.000499 0.333984 22 H -0.013005 0.004084 -0.003908 0.000074 -0.000316 -0.003874 23 H 0.002952 0.001812 -0.020999 -0.000365 0.000075 -0.000373 24 H -0.001491 0.001459 -0.012271 0.000093 0.000001 -0.000225 25 H 0.000033 -0.000042 -0.000475 0.000001 0.000000 -0.000001 26 H -0.000001 -0.000002 -0.000253 0.000000 0.000000 0.000000 27 H -0.000005 0.000031 -0.000002 0.000000 0.000000 0.000000 28 H 0.000005 -0.000038 0.000324 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 -0.000001 -0.000201 -0.000361 2 C 0.000004 -0.000003 -0.000002 0.000014 -0.000836 0.003241 3 C -0.000022 0.000034 -0.000038 -0.000321 0.000269 0.013217 4 C -0.000469 0.000373 -0.000034 -0.000165 0.011053 0.359813 5 C 0.000544 0.000238 -0.000655 -0.001393 0.013639 -0.029522 6 C 0.000244 -0.000317 0.000069 -0.000120 -0.005058 -0.021804 7 C -0.000029 0.000005 0.000022 0.000003 0.000499 0.005251 8 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000075 9 H 0.000000 0.000001 0.000000 0.000001 0.000087 -0.000366 10 C -0.006621 0.002618 0.003442 0.020307 -0.037849 0.007701 11 C 0.032441 0.005019 -0.003919 0.029527 0.372912 0.019222 12 C 0.111989 -0.071746 -0.052480 0.308134 0.008277 0.001858 13 C -0.159942 -0.141591 0.090979 -0.013005 0.002952 -0.001491 14 C -0.093140 0.085709 -0.010051 0.004084 0.001812 0.001459 15 C 0.004190 0.036733 -0.001929 -0.003908 -0.020999 -0.012271 16 H 0.000013 -0.000025 0.000010 0.000074 -0.000365 0.000093 17 H 0.000058 0.001990 0.000499 -0.000316 0.000075 0.000001 18 C 0.477339 0.449909 0.333984 -0.003874 -0.000373 -0.000225 19 H 0.529749 -0.025023 -0.029276 0.001876 -0.000041 0.000000 20 H -0.025023 0.528087 -0.028190 0.000028 0.000020 0.000000 21 H -0.029276 -0.028190 0.517820 0.000650 -0.000003 0.000000 22 H 0.001876 0.000028 0.000650 0.537423 -0.004771 0.000044 23 H -0.000041 0.000020 -0.000003 -0.004771 0.525832 0.000778 24 H 0.000000 0.000000 0.000000 0.000044 0.000778 0.526449 25 H 0.000000 0.000000 0.000000 0.000000 0.000042 -0.004845 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000019 27 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000006 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000032 25 26 27 28 1 C -0.002986 0.473620 0.339270 0.443767 2 C 0.008482 -0.163223 0.079682 -0.085729 3 C 0.299518 -0.060473 -0.070392 0.069680 4 C 0.008681 0.011057 -0.007440 0.015182 5 C 0.017814 -0.002641 0.006332 -0.006597 6 C -0.005790 0.045354 -0.000374 -0.000619 7 C 0.016710 0.064133 0.014013 -0.072538 8 H -0.000317 0.003171 0.000234 0.000087 9 H 0.000075 -0.000040 0.000017 0.000010 10 C -0.002391 0.000409 -0.000884 0.000350 11 C 0.000833 0.000281 0.000189 -0.000561 12 C -0.000353 0.000016 -0.000014 -0.000022 13 C 0.000033 -0.000001 -0.000005 0.000005 14 C -0.000042 -0.000002 0.000031 -0.000038 15 C -0.000475 -0.000253 -0.000002 0.000324 16 H 0.000001 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 18 C -0.000001 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000042 0.000000 0.000001 0.000000 24 H -0.004845 0.000019 -0.000006 -0.000032 25 H 0.536187 0.000060 0.000706 0.000934 26 H 0.000060 0.523760 -0.024159 -0.023936 27 H 0.000706 -0.024159 0.518707 -0.034284 28 H 0.000934 -0.023936 -0.034284 0.530469 Mulliken charges: 1 1 C -0.652623 2 C 0.735508 3 C -0.544015 4 C -0.184108 5 C 0.681580 6 C -0.314695 7 C -0.738854 8 H 0.123863 9 H 0.131447 10 C 0.727505 11 C -0.333646 12 C -0.642851 13 C 0.840190 14 C -0.683046 15 C -0.251932 16 H 0.131275 17 H 0.125615 18 C -0.654121 19 H 0.156116 20 H 0.156132 21 H 0.179101 22 H 0.125708 23 H 0.132249 24 H 0.131702 25 H 0.127125 26 H 0.152848 27 H 0.178378 28 H 0.163548 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.157849 2 C 0.735508 3 C -0.416889 4 C -0.052406 5 C 0.681580 6 C -0.183248 7 C -0.614990 10 C 0.727505 11 C -0.201396 12 C -0.517144 13 C 0.840190 14 C -0.557431 15 C -0.120657 18 C -0.162773 APT charges: 1 1 C 0.037840 2 C 0.062929 3 C -0.073616 4 C -0.080235 5 C 0.082122 6 C -0.073514 7 C -0.078906 8 H 0.028888 9 H 0.050135 10 C 0.082077 11 C -0.077434 12 C -0.076178 13 C 0.063522 14 C -0.076877 15 C -0.076131 16 H 0.050101 17 H 0.029041 18 C 0.039009 19 H -0.006687 20 H -0.007261 21 H -0.021961 22 H 0.028831 23 H 0.049944 24 H 0.049920 25 H 0.028944 26 H -0.004069 27 H -0.018796 28 H -0.011639 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003335 2 C 0.062929 3 C -0.044672 4 C -0.030315 5 C 0.082122 6 C -0.023379 7 C -0.050018 10 C 0.082077 11 C -0.027491 12 C -0.047347 13 C 0.063522 14 C -0.047836 15 C -0.026029 18 C 0.003101 Electronic spatial extent (au): = 3933.9714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0552 Z= 0.0218 Tot= 0.0593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.0807 YY= -77.3571 ZZ= -88.6078 XY= 0.1083 XZ= 0.1762 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9345 YY= 1.6581 ZZ= -9.5926 XY= 0.1083 XZ= 0.1762 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0229 YYY= 1.1831 ZZZ= 0.6265 XYY= 0.0064 XXY= -0.9279 XXZ= 0.3902 XZZ= -0.0170 YZZ= -1.4011 YYZ= -0.5502 XYZ= 10.4514 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4483.0132 YYYY= -532.7121 ZZZZ= -183.7061 XXXY= 1.8036 XXXZ= 1.8147 YYYX= 0.2266 YYYZ= 0.0458 ZZZX= 1.1062 ZZZY= -0.0406 XXYY= -846.6486 XXZZ= -849.9542 YYZZ= -122.6214 XXYZ= -0.0582 YYXZ= -0.3482 ZZXY= 0.2387 N-N= 7.814720641068D+02 E-N=-2.819196278767D+03 KE= 5.396369908405D+02 Exact polarizability: 253.424 0.259 148.718 0.501 -0.018 100.050 Approx polarizability: 263.911 0.395 217.160 0.394 0.009 141.821 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 --- -24.5468 -11.5482 -0.0005 -0.0001 0.0006 2.6742 Low frequencies --- 51.0904 57.5950 62.6079 Diagonal vibrational polarizability: 2.0603695 4.4621387 17.1656980 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 -- 50.4264 57.4794 62.6056 Red. masses -- 1.3693 1.4842 3.6624 Frc consts -- 0.0021 0.0029 0.0085 IR Inten -- 0.7089 0.4919 0.0101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.09 0.00 0.02 0.12 0.01 0.00 0.02 2 6 0.00 0.00 0.02 0.00 0.00 0.02 0.01 0.00 0.01 3 6 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.06 0.17 4 6 0.01 -0.01 -0.06 0.01 -0.01 -0.06 0.01 0.05 0.15 5 6 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 -0.02 6 6 -0.01 0.00 -0.02 -0.01 0.00 -0.05 0.00 -0.06 -0.17 7 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.16 8 1 -0.02 0.01 0.04 -0.02 0.00 0.02 0.00 -0.11 -0.29 9 1 -0.02 0.01 -0.02 -0.02 0.00 -0.06 0.01 -0.10 -0.29 10 6 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.02 11 6 0.01 0.01 -0.05 0.01 0.00 -0.03 0.00 0.06 -0.17 12 6 0.01 0.00 -0.01 0.01 0.00 0.02 0.00 0.06 -0.17 13 6 0.00 -0.01 0.02 0.00 0.00 0.04 -0.01 0.00 0.01 14 6 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.06 0.16 15 6 -0.01 0.00 -0.03 -0.01 0.01 -0.05 -0.01 -0.05 0.14 16 1 -0.01 0.00 -0.04 -0.02 0.01 -0.07 -0.02 -0.10 0.25 17 1 -0.01 -0.01 0.03 -0.02 0.01 0.01 -0.01 -0.11 0.30 18 6 0.00 0.00 0.10 0.00 -0.01 0.09 -0.01 -0.01 0.03 19 1 0.03 -0.40 0.45 0.02 0.32 -0.18 0.00 0.02 0.01 20 1 0.01 -0.08 -0.38 0.01 0.05 0.52 0.00 0.00 0.08 21 1 -0.05 0.48 0.30 -0.04 -0.43 -0.06 -0.02 -0.04 0.02 22 1 0.01 0.00 -0.01 0.03 0.00 0.05 0.00 0.11 -0.29 23 1 0.01 0.01 -0.07 0.03 -0.01 -0.03 -0.01 0.10 -0.29 24 1 0.02 -0.01 -0.08 0.02 -0.01 -0.08 0.02 0.10 0.26 25 1 0.02 -0.01 -0.02 0.02 -0.01 -0.01 0.01 0.11 0.31 26 1 0.00 -0.01 -0.03 0.00 -0.02 -0.14 0.01 0.00 0.04 27 1 -0.04 -0.11 0.20 -0.07 -0.22 0.33 0.00 0.02 0.02 28 1 0.04 0.15 0.17 0.06 0.29 0.27 0.01 -0.02 0.02 4 5 6 A A A Frequencies -- 67.6934 86.2469 161.1606 Red. masses -- 1.2676 3.7537 3.6222 Frc consts -- 0.0034 0.0165 0.0554 IR Inten -- 0.0297 0.3369 0.0232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.05 0.00 0.21 0.08 0.00 0.04 -0.18 2 6 0.00 0.00 0.04 0.00 0.06 0.00 0.00 0.04 0.06 3 6 0.01 0.00 0.02 -0.08 0.01 -0.03 -0.04 0.03 0.12 4 6 0.01 0.00 -0.02 -0.07 -0.10 -0.05 -0.04 -0.03 0.12 5 6 0.00 -0.01 -0.05 0.00 -0.14 -0.03 0.00 -0.08 0.06 6 6 -0.01 -0.01 -0.03 0.07 -0.10 -0.05 0.04 -0.03 0.13 7 6 -0.01 0.00 0.01 0.07 0.00 -0.04 0.05 0.03 0.12 8 1 -0.02 0.00 0.03 0.14 0.04 -0.03 0.08 0.05 0.12 9 1 -0.02 -0.01 -0.05 0.13 -0.14 -0.06 0.07 -0.05 0.13 10 6 0.00 0.00 -0.05 0.00 -0.14 0.04 0.00 -0.08 -0.06 11 6 0.01 0.00 -0.02 0.07 -0.10 0.05 0.04 -0.03 -0.12 12 6 0.01 -0.01 0.02 0.07 0.01 0.03 0.04 0.03 -0.12 13 6 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.04 -0.06 14 6 -0.01 0.01 -0.02 -0.07 0.00 0.04 -0.04 0.03 -0.12 15 6 -0.01 0.01 -0.06 -0.07 -0.10 0.06 -0.04 -0.03 -0.12 16 1 -0.02 0.01 -0.09 -0.13 -0.14 0.07 -0.07 -0.05 -0.12 17 1 -0.02 0.01 -0.02 -0.13 0.04 0.03 -0.08 0.05 -0.12 18 6 0.00 -0.01 0.08 0.00 0.21 -0.09 -0.01 0.04 0.18 19 1 0.03 0.04 0.05 0.02 0.23 -0.09 0.14 0.09 0.22 20 1 0.01 0.00 0.15 -0.11 0.25 -0.15 0.01 0.06 0.33 21 1 -0.04 -0.07 0.07 0.10 0.29 -0.09 -0.18 -0.01 0.23 22 1 0.02 -0.01 0.05 0.13 0.04 0.03 0.08 0.05 -0.11 23 1 0.02 -0.01 -0.02 0.13 -0.14 0.06 0.07 -0.05 -0.12 24 1 0.02 0.00 -0.03 -0.13 -0.14 -0.05 -0.07 -0.06 0.11 25 1 0.02 0.01 0.05 -0.14 0.04 -0.03 -0.08 0.04 0.11 26 1 0.00 0.08 0.59 0.09 0.26 0.15 0.03 0.03 -0.40 27 1 -0.01 0.46 -0.29 -0.11 0.30 0.06 0.15 -0.07 -0.16 28 1 0.00 -0.49 -0.17 0.01 0.20 0.07 -0.17 0.18 -0.19 7 8 9 A A A Frequencies -- 230.1769 271.1089 313.5157 Red. masses -- 3.7438 5.6466 3.0133 Frc consts -- 0.1169 0.2445 0.1745 IR Inten -- 0.4180 0.0018 0.4897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 -0.09 0.25 -0.01 0.01 0.00 0.15 -0.09 2 6 0.00 0.07 0.11 0.22 0.01 0.00 0.00 -0.06 0.10 3 6 0.03 0.09 0.11 0.16 -0.03 -0.01 0.01 -0.08 0.07 4 6 0.02 0.07 -0.04 0.14 -0.03 0.00 0.02 -0.08 -0.03 5 6 0.00 0.03 -0.16 0.05 0.00 0.00 0.00 -0.06 -0.06 6 6 -0.03 0.07 -0.03 0.14 0.03 -0.01 -0.02 -0.08 -0.03 7 6 -0.03 0.09 0.12 0.17 0.04 0.00 0.00 -0.08 0.08 8 1 -0.06 0.09 0.17 0.13 0.02 0.02 -0.02 -0.08 0.10 9 1 -0.05 0.08 -0.05 0.20 0.00 -0.01 -0.04 -0.08 -0.06 10 6 0.00 -0.04 -0.16 -0.05 0.00 0.01 0.00 0.06 -0.07 11 6 0.02 -0.07 -0.03 -0.14 -0.04 0.00 0.02 0.07 -0.03 12 6 0.03 -0.09 0.12 -0.16 -0.03 0.00 0.00 0.08 0.07 13 6 0.00 -0.06 0.11 -0.22 0.00 -0.01 0.00 0.06 0.10 14 6 -0.03 -0.09 0.12 -0.17 0.03 0.00 -0.01 0.08 0.08 15 6 -0.03 -0.07 -0.03 -0.14 0.03 0.01 -0.02 0.08 -0.03 16 1 -0.05 -0.08 -0.05 -0.19 -0.01 0.02 -0.05 0.08 -0.07 17 1 -0.06 -0.09 0.17 -0.13 0.01 -0.02 -0.03 0.09 0.10 18 6 0.01 0.12 -0.10 -0.25 0.00 0.00 0.00 -0.15 -0.09 19 1 -0.03 0.18 -0.16 -0.24 0.00 0.00 -0.27 -0.26 -0.14 20 1 -0.17 0.18 -0.18 -0.24 0.00 0.00 0.17 -0.23 -0.21 21 1 0.23 0.18 -0.16 -0.25 0.00 0.00 0.10 -0.19 -0.15 22 1 0.05 -0.09 0.17 -0.12 -0.01 0.02 0.02 0.09 0.09 23 1 0.05 -0.08 -0.06 -0.19 -0.01 0.01 0.04 0.07 -0.06 24 1 0.05 0.07 -0.07 0.19 0.00 0.00 0.05 -0.08 -0.06 25 1 0.05 0.09 0.16 0.12 -0.01 -0.02 0.03 -0.09 0.09 26 1 -0.13 -0.19 -0.24 0.23 -0.02 0.01 0.22 0.22 -0.23 27 1 0.24 -0.24 -0.11 0.26 -0.02 0.00 0.03 0.18 -0.12 28 1 -0.09 -0.12 -0.13 0.26 -0.02 0.00 -0.24 0.28 -0.14 10 11 12 A A A Frequencies -- 342.6145 381.9443 416.6026 Red. masses -- 2.9412 3.3329 2.8995 Frc consts -- 0.2034 0.2865 0.2965 IR Inten -- 0.8248 0.1336 0.4848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 -0.01 0.00 -0.07 0.07 0.00 0.00 0.00 2 6 0.00 -0.13 -0.07 0.00 0.03 -0.18 0.00 -0.01 0.00 3 6 0.04 -0.10 -0.02 -0.04 0.04 -0.06 0.01 -0.05 -0.14 4 6 0.05 0.03 0.08 -0.04 0.00 0.14 0.01 0.06 0.14 5 6 0.00 0.06 0.06 0.00 -0.04 0.09 0.00 0.01 -0.01 6 6 -0.04 0.03 0.07 0.05 0.00 0.13 0.00 -0.04 -0.14 7 6 -0.03 -0.09 -0.01 0.04 0.05 -0.06 -0.01 0.05 0.14 8 1 -0.08 -0.12 0.00 0.11 0.09 -0.05 -0.02 0.10 0.31 9 1 -0.09 0.07 0.11 0.11 0.00 0.21 -0.02 -0.09 -0.30 10 6 0.00 0.06 -0.06 0.00 -0.04 -0.09 0.00 -0.01 0.00 11 6 -0.05 0.03 -0.08 0.04 0.00 -0.13 0.00 -0.06 0.14 12 6 -0.04 -0.10 0.02 0.04 0.05 0.05 0.01 0.05 -0.14 13 6 -0.01 -0.13 0.07 0.00 0.03 0.17 0.00 0.01 -0.01 14 6 0.03 -0.09 0.01 -0.05 0.04 0.06 0.00 -0.05 0.14 15 6 0.04 0.03 -0.07 -0.05 0.00 -0.14 0.00 0.04 -0.13 16 1 0.09 0.07 -0.11 -0.11 0.00 -0.23 -0.01 0.09 -0.28 17 1 0.08 -0.12 0.00 -0.11 0.08 0.07 -0.01 -0.11 0.31 18 6 0.00 0.15 0.01 0.01 -0.07 -0.07 0.00 0.00 0.00 19 1 0.13 0.28 -0.03 -0.24 -0.12 -0.15 0.00 -0.01 0.01 20 1 -0.27 0.26 0.01 0.07 -0.11 -0.20 0.02 -0.01 0.01 21 1 0.15 0.23 -0.02 0.20 -0.08 -0.15 -0.02 -0.01 0.01 22 1 -0.09 -0.13 0.02 0.11 0.09 0.04 0.01 0.11 -0.29 23 1 -0.10 0.08 -0.12 0.10 -0.01 -0.21 0.01 -0.13 0.31 24 1 0.10 0.08 0.13 -0.10 0.00 0.23 0.01 0.13 0.30 25 1 0.09 -0.13 -0.01 -0.11 0.09 -0.06 0.01 -0.12 -0.30 26 1 0.25 0.25 0.01 -0.13 -0.10 0.22 0.01 0.01 -0.01 27 1 -0.22 0.25 0.01 -0.14 -0.07 0.13 0.00 0.01 0.00 28 1 -0.06 0.26 0.01 0.27 -0.15 0.14 -0.01 0.01 0.00 13 14 15 A A A Frequencies -- 422.9205 431.1564 515.8692 Red. masses -- 2.9155 3.1622 2.8809 Frc consts -- 0.3072 0.3463 0.4517 IR Inten -- 0.0123 5.6338 22.9165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.06 0.00 0.02 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 -0.12 -0.11 0.01 0.01 0.15 3 6 0.01 0.05 0.13 0.06 -0.02 0.02 0.03 -0.04 -0.04 4 6 0.00 -0.05 -0.14 0.06 0.13 0.04 0.02 0.07 -0.05 5 6 0.00 0.00 0.00 0.01 0.10 -0.07 -0.02 0.13 0.14 6 6 0.00 0.05 0.14 -0.05 0.13 0.06 -0.03 0.08 -0.05 7 6 0.00 -0.05 -0.13 -0.06 -0.04 0.00 -0.03 -0.03 -0.05 8 1 0.00 -0.11 -0.29 -0.14 -0.05 0.09 -0.11 -0.15 -0.26 9 1 -0.01 0.12 0.31 -0.14 0.23 0.18 -0.09 0.04 -0.25 10 6 0.00 0.00 0.00 0.01 -0.10 -0.07 -0.02 -0.13 0.13 11 6 0.00 -0.05 0.14 0.06 -0.12 0.04 0.02 -0.07 -0.04 12 6 0.00 0.05 -0.14 0.06 0.03 0.02 0.03 0.04 -0.04 13 6 0.00 0.00 0.00 0.00 0.12 -0.11 0.01 -0.01 0.15 14 6 0.00 -0.05 0.13 -0.06 0.04 0.00 -0.04 0.03 -0.05 15 6 0.00 0.05 -0.14 -0.06 -0.13 0.07 -0.03 -0.08 -0.05 16 1 0.01 0.12 -0.31 -0.14 -0.23 0.18 -0.09 -0.04 -0.25 17 1 0.00 -0.11 0.29 -0.14 0.06 0.09 -0.11 0.15 -0.26 18 6 -0.01 0.01 0.00 -0.01 -0.06 0.00 0.02 -0.01 0.00 19 1 0.00 0.01 0.00 -0.05 -0.15 0.05 -0.11 -0.02 -0.06 20 1 -0.01 0.01 0.00 0.19 -0.14 0.03 0.01 -0.02 -0.08 21 1 0.00 0.01 0.00 -0.19 -0.13 0.04 0.18 -0.01 -0.06 22 1 -0.01 0.10 -0.30 0.16 0.04 0.15 0.08 0.15 -0.26 23 1 0.00 -0.12 0.31 0.14 -0.21 0.13 0.09 -0.03 -0.26 24 1 0.00 -0.11 -0.30 0.14 0.21 0.13 0.09 0.03 -0.27 25 1 0.01 0.10 0.30 0.16 -0.03 0.15 0.08 -0.15 -0.26 26 1 0.01 0.01 0.01 0.16 0.13 0.05 0.05 0.02 -0.08 27 1 -0.01 0.01 0.00 -0.22 0.13 0.03 0.15 0.02 -0.06 28 1 0.01 0.01 0.00 0.01 0.14 0.04 -0.14 0.02 -0.07 16 17 18 A A A Frequencies -- 533.0313 556.8850 650.1980 Red. masses -- 5.4104 2.4212 6.7717 Frc consts -- 0.9057 0.4424 1.6867 IR Inten -- 2.1938 4.9225 0.3467 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.01 0.00 0.01 0.00 0.01 -0.01 0.04 -0.01 2 6 0.16 -0.01 -0.03 0.00 0.06 0.12 0.00 0.08 0.00 3 6 -0.04 -0.10 0.04 0.00 -0.02 -0.07 0.21 0.14 -0.07 4 6 -0.08 -0.09 0.04 0.00 -0.02 0.03 0.21 -0.12 0.06 5 6 -0.22 -0.01 -0.03 0.00 0.04 0.17 0.00 -0.06 0.04 6 6 -0.08 0.08 -0.03 -0.01 -0.01 0.03 -0.20 -0.12 0.06 7 6 -0.04 0.09 -0.03 0.00 -0.02 -0.08 -0.20 0.13 -0.07 8 1 -0.18 0.03 0.06 0.01 -0.11 -0.37 -0.13 0.15 -0.14 9 1 0.03 0.04 0.05 0.01 -0.11 -0.19 -0.14 -0.16 0.05 10 6 -0.22 0.01 -0.02 0.00 0.04 -0.17 0.00 0.06 0.04 11 6 -0.08 0.09 0.05 0.00 -0.01 -0.03 0.20 0.12 0.06 12 6 -0.04 0.09 0.03 0.00 -0.02 0.07 0.20 -0.13 -0.07 13 6 0.16 0.01 -0.03 0.00 0.06 -0.13 0.00 -0.08 0.00 14 6 -0.04 -0.09 -0.03 0.00 -0.02 0.07 -0.21 -0.14 -0.07 15 6 -0.08 -0.08 -0.02 0.01 -0.01 -0.03 -0.21 0.11 0.06 16 1 0.04 -0.03 0.05 -0.01 -0.11 0.20 -0.15 0.16 0.05 17 1 -0.18 -0.03 0.04 -0.01 -0.11 0.37 -0.15 -0.15 -0.14 18 6 0.27 0.00 0.01 0.00 0.00 -0.01 0.01 -0.04 -0.01 19 1 0.28 0.00 0.02 0.06 -0.02 0.04 -0.05 -0.07 -0.02 20 1 0.27 0.00 0.02 0.07 -0.02 0.04 0.05 -0.06 -0.04 21 1 0.24 0.00 0.02 -0.14 -0.02 0.04 0.04 -0.06 -0.03 22 1 -0.19 0.00 0.04 0.02 -0.11 0.37 0.13 -0.15 -0.14 23 1 0.03 0.02 0.06 0.02 -0.12 0.20 0.14 0.16 0.05 24 1 0.03 -0.01 0.06 -0.02 -0.12 -0.21 0.15 -0.16 0.05 25 1 -0.19 0.00 0.05 -0.03 -0.11 -0.36 0.15 0.15 -0.14 26 1 0.27 0.01 0.01 -0.03 -0.02 -0.04 0.04 0.06 -0.04 27 1 0.24 0.01 0.01 0.14 -0.01 -0.04 0.00 0.06 -0.03 28 1 0.29 0.01 0.01 -0.08 -0.02 -0.04 -0.07 0.07 -0.02 19 20 21 A A A Frequencies -- 660.5968 670.4262 736.6314 Red. masses -- 6.7110 4.4267 3.2986 Frc consts -- 1.7255 1.1723 1.0546 IR Inten -- 0.4647 0.0262 0.2847 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 0.23 0.01 0.00 0.00 -0.01 -0.03 2 6 0.01 -0.07 0.05 0.07 0.00 0.00 0.00 -0.05 -0.14 3 6 -0.20 -0.14 0.03 -0.11 -0.06 0.02 0.02 0.05 0.11 4 6 -0.20 0.16 -0.02 -0.12 -0.05 0.02 0.01 -0.03 -0.11 5 6 -0.01 0.08 -0.03 -0.09 -0.01 -0.01 0.00 0.06 0.17 6 6 0.18 0.16 -0.02 -0.16 0.03 -0.01 -0.01 -0.02 -0.11 7 6 0.18 -0.13 0.02 -0.15 0.08 -0.04 -0.02 0.05 0.11 8 1 0.09 -0.21 -0.03 -0.27 0.02 0.02 -0.03 0.08 0.21 9 1 0.09 0.20 -0.06 -0.14 0.04 0.04 -0.02 -0.10 -0.33 10 6 0.01 0.08 0.03 0.09 -0.01 0.01 -0.01 -0.06 0.16 11 6 0.21 0.16 0.02 0.13 -0.04 -0.02 0.01 0.03 -0.10 12 6 0.21 -0.15 -0.03 0.12 -0.07 -0.02 0.02 -0.04 0.11 13 6 -0.01 -0.07 -0.05 -0.07 0.00 0.01 0.00 0.05 -0.13 14 6 -0.19 -0.13 -0.03 0.13 0.07 0.04 -0.02 -0.05 0.10 15 6 -0.18 0.16 0.03 0.14 0.03 0.01 -0.01 0.02 -0.11 16 1 -0.10 0.20 0.06 0.13 0.05 -0.06 -0.02 0.09 -0.30 17 1 -0.10 -0.21 0.02 0.26 0.02 -0.03 -0.03 -0.08 0.21 18 6 -0.02 -0.03 -0.02 -0.23 0.01 -0.01 0.00 0.01 -0.03 19 1 -0.05 -0.07 -0.01 -0.23 0.00 0.00 0.08 -0.03 0.05 20 1 0.04 -0.06 -0.02 -0.23 0.00 0.00 0.10 -0.02 0.06 21 1 -0.05 -0.06 -0.01 -0.25 0.00 0.00 -0.21 -0.02 0.04 22 1 0.14 -0.21 0.03 0.26 0.01 -0.02 0.03 -0.08 0.22 23 1 0.12 0.19 0.06 0.12 -0.03 -0.04 0.03 0.10 -0.30 24 1 -0.12 0.19 -0.06 -0.11 -0.05 0.03 0.03 -0.10 -0.31 25 1 -0.14 -0.21 -0.03 -0.25 0.01 0.00 0.03 0.08 0.22 26 1 -0.04 -0.06 0.02 0.23 0.01 0.00 0.06 0.03 0.06 27 1 0.07 -0.06 0.01 0.25 0.01 0.00 -0.22 0.02 0.05 28 1 0.03 -0.07 0.01 0.23 0.01 0.00 0.13 0.03 0.05 22 23 24 A A A Frequencies -- 747.3609 809.3297 826.3086 Red. masses -- 2.5804 4.2407 1.4093 Frc consts -- 0.8492 1.6366 0.5669 IR Inten -- 1.3921 3.0372 73.4638 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.19 0.01 0.01 -0.02 0.00 0.02 2 6 0.00 -0.04 -0.12 -0.03 0.00 0.00 0.00 0.01 0.03 3 6 -0.02 0.02 0.10 -0.05 0.10 -0.06 0.01 -0.03 -0.04 4 6 -0.02 -0.02 -0.06 -0.08 0.14 -0.08 0.01 -0.03 -0.05 5 6 0.00 0.06 0.14 0.11 0.01 0.02 -0.01 0.02 0.06 6 6 0.01 -0.01 -0.06 -0.09 -0.15 0.04 0.01 0.01 -0.06 7 6 0.01 0.03 0.10 -0.06 -0.11 0.03 0.00 0.00 -0.05 8 1 0.00 0.00 0.04 0.00 -0.05 0.12 -0.02 0.13 0.34 9 1 0.01 -0.14 -0.39 -0.26 -0.03 0.07 0.04 0.13 0.29 10 6 0.01 0.06 -0.15 0.11 -0.01 0.03 -0.01 -0.02 0.06 11 6 0.02 -0.02 0.06 -0.08 -0.14 -0.08 0.01 0.02 -0.05 12 6 0.01 0.02 -0.10 -0.05 -0.11 -0.05 0.01 0.02 -0.04 13 6 -0.01 -0.05 0.12 -0.03 0.00 0.00 0.00 -0.01 0.03 14 6 -0.01 0.03 -0.10 -0.06 0.11 0.03 0.00 0.00 -0.05 15 6 -0.01 -0.01 0.07 -0.09 0.15 0.04 0.01 0.00 -0.06 16 1 -0.02 -0.14 0.39 -0.26 0.04 0.06 0.03 -0.12 0.28 17 1 0.00 0.01 -0.06 0.00 0.05 0.13 -0.02 -0.12 0.33 18 6 0.00 -0.01 0.02 0.19 -0.01 0.01 -0.02 0.00 0.02 19 1 -0.11 0.03 -0.06 0.18 0.02 -0.02 -0.11 0.03 -0.05 20 1 -0.10 0.01 -0.08 0.19 -0.01 -0.03 -0.08 0.01 -0.06 21 1 0.22 0.02 -0.05 0.26 0.00 -0.01 0.13 0.01 -0.04 22 1 0.02 0.01 -0.06 0.02 -0.14 0.13 0.03 -0.11 0.33 23 1 0.02 -0.15 0.39 -0.26 -0.10 0.10 0.02 -0.11 0.28 24 1 -0.02 -0.15 -0.38 -0.26 0.11 0.10 0.03 0.10 0.27 25 1 -0.02 0.01 0.05 0.02 0.13 0.12 0.02 0.10 0.32 26 1 0.04 0.02 0.08 0.19 0.00 -0.03 -0.04 -0.01 -0.07 27 1 -0.19 0.01 0.05 0.26 -0.01 -0.01 0.12 -0.01 -0.04 28 1 0.16 0.02 0.06 0.18 -0.02 -0.01 -0.14 -0.02 -0.04 25 26 27 A A A Frequencies -- 843.9541 861.4448 862.1818 Red. masses -- 5.0906 1.2658 1.2632 Frc consts -- 2.1363 0.5535 0.5532 IR Inten -- 0.0999 0.7213 0.3940 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 2 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.17 -0.06 0.00 0.01 0.03 0.00 0.02 0.07 4 6 -0.05 0.19 -0.06 0.00 0.02 0.03 0.00 0.02 0.07 5 6 0.07 0.01 0.03 0.01 0.01 0.02 0.00 -0.01 -0.02 6 6 -0.05 -0.20 0.04 0.00 -0.02 -0.04 0.00 -0.01 -0.05 7 6 0.01 -0.18 0.05 0.00 -0.02 -0.04 0.00 -0.01 -0.05 8 1 0.14 -0.06 0.20 0.00 0.11 0.32 -0.01 0.12 0.33 9 1 -0.21 -0.07 0.15 0.01 0.10 0.28 0.01 0.14 0.35 10 6 -0.07 0.01 -0.02 0.00 0.01 -0.02 0.01 -0.01 0.02 11 6 0.05 0.19 0.06 0.00 -0.03 0.06 -0.01 0.01 -0.04 12 6 -0.01 0.18 0.06 0.00 -0.03 0.06 0.00 0.01 -0.05 13 6 0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.18 -0.05 0.00 0.02 -0.05 0.00 0.00 0.03 15 6 0.05 -0.20 -0.05 0.00 0.02 -0.05 0.00 0.00 0.03 16 1 0.21 -0.08 -0.11 0.00 -0.12 0.35 -0.01 0.09 -0.21 17 1 -0.15 -0.07 -0.16 0.00 -0.11 0.32 0.00 0.07 -0.19 18 6 -0.15 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 19 1 -0.17 -0.02 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 20 1 -0.16 0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 21 1 -0.20 0.00 0.01 -0.02 -0.01 0.00 0.04 0.01 0.00 22 1 -0.14 0.11 0.05 -0.01 0.16 -0.45 0.01 -0.11 0.30 23 1 0.21 0.08 0.11 0.00 0.15 -0.41 -0.01 -0.10 0.26 24 1 -0.21 0.09 -0.08 0.00 -0.08 -0.23 0.01 -0.16 -0.42 25 1 0.14 0.11 -0.02 -0.01 -0.06 -0.19 -0.01 -0.17 -0.46 26 1 0.15 0.00 -0.02 0.00 0.00 -0.02 0.01 0.00 0.00 27 1 0.21 -0.01 -0.01 0.03 0.00 -0.01 -0.04 0.01 0.00 28 1 0.16 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 28 29 30 A A A Frequencies -- 864.3181 973.7434 983.0292 Red. masses -- 1.6361 1.3076 1.3831 Frc consts -- 0.7201 0.7305 0.7875 IR Inten -- 7.0535 0.8483 0.2954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.02 2 6 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.01 0.01 3 6 -0.01 -0.03 -0.03 0.00 -0.02 -0.04 -0.01 0.01 0.04 4 6 0.00 -0.03 -0.04 0.00 0.01 0.05 0.00 -0.02 -0.05 5 6 0.00 0.04 0.12 0.00 0.00 -0.02 0.00 0.02 0.04 6 6 0.01 -0.01 -0.05 0.00 0.02 0.06 0.00 -0.03 -0.07 7 6 0.01 -0.01 -0.05 0.00 -0.02 -0.05 0.01 0.01 0.06 8 1 0.01 0.15 0.39 0.01 0.12 0.32 0.02 -0.11 -0.31 9 1 0.02 0.07 0.19 -0.02 -0.14 -0.37 -0.01 0.16 0.41 10 6 0.00 0.04 -0.12 0.00 0.00 -0.02 0.00 0.02 -0.04 11 6 0.00 -0.03 0.02 0.00 -0.02 0.06 0.00 -0.03 0.06 12 6 0.01 -0.03 0.02 0.00 0.03 -0.05 0.01 0.02 -0.05 13 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 0.00 14 6 -0.01 -0.02 0.07 0.00 0.02 -0.05 -0.01 0.01 -0.05 15 6 -0.01 -0.02 0.07 0.00 -0.02 0.06 0.00 -0.03 0.06 16 1 -0.03 0.12 -0.32 -0.02 0.12 -0.32 0.02 0.14 -0.35 17 1 -0.01 0.19 -0.50 0.01 -0.11 0.29 -0.02 -0.10 0.26 18 6 0.01 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.02 19 1 0.08 -0.04 0.05 -0.03 0.04 -0.04 -0.09 0.01 -0.04 20 1 0.09 -0.01 0.06 -0.09 0.01 -0.05 -0.01 -0.01 -0.05 21 1 -0.14 -0.02 0.03 0.12 0.02 -0.02 0.11 -0.01 -0.03 22 1 0.02 0.08 -0.24 0.00 -0.10 0.30 0.03 -0.10 0.28 23 1 -0.01 0.01 -0.05 0.02 0.13 -0.34 -0.01 0.14 -0.37 24 1 0.01 0.05 0.16 0.02 -0.12 -0.31 0.02 0.12 0.29 25 1 -0.02 0.11 0.35 0.00 0.09 0.27 -0.02 -0.07 -0.20 26 1 -0.06 -0.02 -0.07 -0.06 -0.02 -0.05 -0.02 0.00 0.05 27 1 0.13 -0.02 -0.03 0.13 -0.01 -0.02 -0.09 -0.02 0.03 28 1 -0.11 -0.03 -0.04 -0.06 -0.04 -0.03 0.11 0.01 0.03 31 32 33 A A A Frequencies -- 992.2539 994.0913 1011.2166 Red. masses -- 1.3726 1.3695 1.4238 Frc consts -- 0.7962 0.7974 0.8578 IR Inten -- 0.7457 0.0045 1.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.12 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 3 6 0.00 -0.03 -0.06 0.00 0.03 0.07 0.00 0.06 -0.03 4 6 0.00 0.03 0.06 0.00 -0.03 -0.07 -0.02 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 6 6 0.00 -0.02 -0.05 0.00 0.03 0.05 0.02 0.02 -0.02 7 6 0.00 0.02 0.05 0.00 -0.03 -0.05 0.01 0.03 -0.01 8 1 0.00 -0.09 -0.27 -0.01 0.09 0.30 0.02 0.03 -0.04 9 1 0.01 0.09 0.26 -0.01 -0.10 -0.30 0.09 0.00 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 11 6 0.00 -0.03 0.06 0.00 -0.03 0.06 0.02 0.01 0.01 12 6 0.00 0.03 -0.06 0.00 0.03 -0.05 0.01 0.02 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 14 6 0.00 -0.03 0.07 0.00 -0.03 0.05 0.00 0.04 0.01 15 6 0.00 0.03 -0.07 0.00 0.03 -0.05 -0.01 0.01 0.01 16 1 0.01 -0.13 0.37 0.01 -0.10 0.30 -0.06 0.01 -0.06 17 1 0.01 0.12 -0.37 0.01 0.10 -0.30 0.00 0.03 0.06 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.03 19 1 0.03 0.01 0.00 0.01 0.01 0.00 0.33 0.10 0.00 20 1 -0.03 0.01 0.01 -0.02 0.00 0.00 -0.34 0.08 0.06 21 1 -0.01 0.02 0.01 0.00 0.01 0.00 0.01 0.14 0.05 22 1 0.01 -0.10 0.33 0.02 -0.10 0.31 0.02 0.03 0.01 23 1 0.02 0.11 -0.32 0.01 0.12 -0.32 0.07 0.00 -0.05 24 1 0.02 -0.12 -0.35 -0.01 0.14 0.39 -0.12 -0.03 0.03 25 1 0.02 0.11 0.35 -0.02 -0.12 -0.38 -0.02 0.09 -0.01 26 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.58 0.11 -0.06 27 1 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.19 0.20 -0.11 28 1 0.01 -0.01 0.00 0.00 0.01 0.00 -0.40 0.19 0.00 34 35 36 A A A Frequencies -- 1013.4642 1029.8786 1046.1654 Red. masses -- 1.3935 5.3562 2.7292 Frc consts -- 0.8433 3.3472 1.7599 IR Inten -- 0.4420 10.1802 0.0704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.03 0.00 0.04 -0.02 0.01 0.01 -0.01 2 6 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.03 0.01 0.01 3 6 0.00 0.04 -0.02 0.10 0.20 -0.08 0.02 0.12 -0.06 4 6 -0.02 0.01 0.01 0.03 -0.09 0.04 0.02 -0.13 0.06 5 6 -0.01 -0.02 0.00 -0.20 0.01 0.00 -0.02 0.00 0.00 6 6 0.01 0.01 0.00 0.01 0.08 -0.03 0.02 0.13 -0.05 7 6 0.01 0.01 -0.01 0.10 -0.24 0.08 0.02 -0.13 0.05 8 1 0.02 0.02 0.00 0.01 -0.30 0.10 -0.18 -0.25 0.08 9 1 0.07 -0.03 -0.02 -0.14 0.16 -0.03 -0.21 0.26 -0.06 10 6 -0.01 0.03 0.00 -0.20 0.00 0.00 0.01 0.00 0.00 11 6 -0.02 -0.02 0.00 0.02 0.09 0.04 -0.02 -0.13 -0.06 12 6 0.00 -0.05 -0.03 0.10 -0.22 -0.10 -0.02 0.12 0.06 13 6 0.00 0.04 0.01 -0.03 -0.01 0.02 0.03 0.01 -0.01 14 6 0.01 -0.04 -0.01 0.10 0.23 0.08 -0.02 -0.13 -0.04 15 6 0.02 -0.01 0.00 0.02 -0.09 -0.04 -0.02 0.13 0.05 16 1 0.12 0.04 0.00 -0.11 -0.17 -0.02 0.19 0.25 0.06 17 1 0.03 -0.05 -0.04 -0.01 0.30 0.11 0.19 -0.24 -0.09 18 6 0.00 0.12 0.04 0.00 0.00 -0.02 -0.01 -0.01 0.01 19 1 -0.52 -0.15 -0.01 0.08 -0.01 0.03 -0.06 0.02 -0.02 20 1 0.52 -0.12 -0.09 0.04 0.00 0.03 -0.06 0.00 -0.03 21 1 0.00 -0.22 -0.08 -0.04 0.01 0.01 0.04 0.00 -0.01 22 1 -0.02 -0.09 0.02 0.00 -0.31 -0.04 0.19 0.26 0.03 23 1 -0.12 0.05 -0.02 -0.09 0.16 0.02 0.19 -0.26 -0.05 24 1 -0.09 -0.05 -0.04 -0.05 -0.14 0.00 -0.18 -0.26 0.05 25 1 -0.02 0.07 0.02 0.01 0.28 -0.05 -0.19 0.26 -0.04 26 1 0.37 0.07 -0.04 -0.16 -0.02 0.04 -0.01 0.00 0.02 27 1 -0.11 0.13 -0.07 0.05 -0.07 0.04 0.00 -0.02 0.02 28 1 -0.26 0.12 0.00 0.18 -0.06 0.01 0.09 -0.01 0.01 37 38 39 A A A Frequencies -- 1066.5164 1067.1139 1068.5834 Red. masses -- 2.0587 1.6860 1.5926 Frc consts -- 1.3797 1.1312 1.0714 IR Inten -- 4.3762 3.1687 10.0286 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.08 -0.01 0.05 0.13 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.08 0.00 -0.05 -0.13 0.00 0.00 0.00 3 6 -0.04 0.02 0.02 0.02 0.02 0.04 0.01 0.00 0.00 4 6 0.01 -0.09 0.03 0.00 0.03 -0.02 0.00 0.03 -0.01 5 6 0.12 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 6 6 0.02 0.09 -0.04 -0.01 -0.04 0.01 0.00 -0.03 0.01 7 6 -0.05 0.00 0.03 0.03 0.01 0.04 0.01 0.00 0.00 8 1 -0.21 -0.14 -0.09 0.11 -0.03 -0.19 0.07 0.03 -0.01 9 1 -0.19 0.22 -0.05 0.08 -0.08 0.04 0.06 -0.06 0.02 10 6 0.12 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 11 6 0.01 0.09 0.03 -0.01 -0.05 -0.02 0.00 -0.01 -0.01 12 6 -0.04 -0.01 0.01 0.02 0.01 0.00 0.02 -0.03 0.04 13 6 -0.02 0.01 -0.03 0.01 -0.01 0.02 0.00 0.05 -0.13 14 6 -0.04 0.00 0.02 0.02 0.00 -0.01 0.02 0.00 0.05 15 6 0.01 -0.09 -0.04 -0.01 0.05 0.02 0.00 0.01 0.00 16 1 -0.19 -0.21 -0.05 0.10 0.11 0.03 0.03 0.02 0.02 17 1 -0.21 0.11 -0.02 0.11 -0.06 0.01 0.05 0.06 -0.18 18 6 0.01 -0.01 0.04 -0.01 0.01 -0.02 -0.01 -0.05 0.14 19 1 -0.07 0.04 -0.05 0.03 -0.02 0.03 -0.33 0.18 -0.23 20 1 -0.06 0.00 -0.07 0.03 0.00 0.03 -0.32 0.02 -0.30 21 1 0.18 0.01 -0.03 -0.09 -0.01 0.01 0.67 0.04 -0.10 22 1 -0.22 -0.08 -0.07 0.12 0.05 0.03 0.04 0.07 -0.17 23 1 -0.18 0.21 0.06 0.10 -0.11 -0.03 0.04 -0.04 0.00 24 1 -0.19 -0.21 0.07 0.09 0.10 -0.02 0.05 0.06 -0.01 25 1 -0.22 0.07 -0.11 0.09 -0.09 -0.14 0.07 -0.03 0.00 26 1 -0.04 -0.03 -0.17 -0.13 -0.06 -0.28 -0.01 0.00 0.00 27 1 0.38 0.02 -0.09 0.59 0.01 -0.14 0.00 0.00 0.00 28 1 -0.26 -0.08 -0.09 -0.45 -0.16 -0.15 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1141.6426 1144.9655 1209.4969 Red. masses -- 1.2814 1.3164 1.1126 Frc consts -- 0.9840 1.0167 0.9590 IR Inten -- 0.8476 10.7517 4.4017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 3 6 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.03 -0.02 0.01 4 6 0.05 -0.01 0.00 0.05 -0.02 0.01 -0.03 -0.02 0.01 5 6 0.00 0.02 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 6 6 -0.05 -0.01 0.00 -0.05 -0.02 0.01 -0.03 0.02 -0.01 7 6 0.05 -0.01 0.00 0.05 -0.01 0.00 0.03 0.02 -0.01 8 1 0.31 0.13 -0.04 0.33 0.14 -0.04 0.31 0.17 -0.06 9 1 -0.32 0.13 -0.03 -0.30 0.09 -0.06 -0.29 0.16 -0.05 10 6 0.00 -0.02 0.00 0.00 0.03 0.02 -0.01 0.00 0.00 11 6 0.05 0.01 0.00 -0.05 -0.02 -0.01 -0.03 0.02 0.01 12 6 -0.05 0.01 0.00 0.05 -0.01 0.00 0.03 0.02 0.01 13 6 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 14 6 0.05 0.01 0.00 -0.05 -0.01 0.00 0.03 -0.02 -0.01 15 6 -0.05 0.01 0.00 0.05 -0.02 -0.01 -0.03 -0.02 -0.01 16 1 -0.32 -0.13 -0.03 0.30 0.09 0.06 -0.30 -0.16 -0.05 17 1 0.32 -0.13 -0.04 -0.34 0.14 0.04 0.32 -0.18 -0.06 18 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 19 1 -0.05 -0.02 0.01 0.06 0.02 -0.01 0.01 0.01 0.00 20 1 0.06 -0.01 -0.01 -0.07 0.01 0.02 0.01 0.00 -0.01 21 1 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 22 1 -0.32 -0.13 -0.03 0.34 0.14 0.03 0.32 0.18 0.05 23 1 0.31 -0.13 -0.03 -0.30 0.10 0.07 -0.30 0.16 0.05 24 1 0.32 0.14 -0.03 0.29 0.10 -0.07 -0.28 -0.16 0.05 25 1 -0.33 0.13 -0.04 -0.34 0.14 -0.03 0.31 -0.17 0.05 26 1 0.06 0.00 -0.01 0.07 0.01 -0.01 0.01 0.00 0.00 27 1 -0.02 0.02 -0.02 -0.03 0.03 -0.02 0.00 0.00 0.00 28 1 -0.05 0.02 0.01 -0.05 0.03 0.01 0.01 -0.01 0.00 43 44 45 A A A Frequencies -- 1214.1743 1249.1587 1253.1398 Red. masses -- 1.1156 2.7766 2.8444 Frc consts -- 0.9690 2.5527 2.6317 IR Inten -- 0.0061 2.3341 0.1194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.10 0.01 0.00 0.08 -0.01 0.00 2 6 0.02 0.00 0.00 0.26 -0.02 0.01 -0.21 0.02 -0.01 3 6 -0.02 0.02 -0.01 0.04 0.01 0.00 -0.04 -0.01 0.00 4 6 0.02 0.02 -0.01 -0.05 0.06 -0.02 0.05 -0.05 0.02 5 6 -0.01 0.00 0.00 0.01 -0.02 0.01 0.00 0.02 -0.01 6 6 0.02 -0.02 0.01 -0.07 -0.04 0.02 0.07 0.03 -0.01 7 6 -0.02 -0.02 0.01 0.06 0.01 0.00 -0.05 -0.01 0.00 8 1 -0.32 -0.18 0.06 -0.25 -0.17 0.06 0.16 0.11 -0.04 9 1 0.30 -0.17 0.06 -0.28 0.06 -0.01 0.27 -0.07 0.04 10 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 11 6 -0.02 0.02 0.01 -0.05 -0.04 -0.01 -0.07 -0.06 -0.02 12 6 0.02 0.02 0.01 0.04 0.00 0.00 0.05 0.00 0.00 13 6 -0.02 0.00 0.00 0.21 0.00 0.00 0.26 0.00 0.00 14 6 0.02 -0.02 -0.01 0.04 0.00 0.00 0.06 0.00 0.00 15 6 -0.02 -0.02 -0.01 -0.05 0.05 0.02 -0.07 0.05 0.02 16 1 -0.28 -0.16 -0.06 -0.22 -0.04 -0.01 -0.35 -0.09 -0.04 17 1 0.31 -0.18 -0.06 -0.20 0.14 0.05 -0.19 0.14 0.05 18 6 0.01 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 19 1 0.02 0.01 0.00 -0.19 -0.03 -0.02 -0.23 -0.03 -0.03 20 1 0.03 -0.01 -0.01 -0.19 0.04 0.00 -0.24 0.05 0.01 21 1 0.01 0.00 0.00 -0.15 -0.01 0.02 -0.19 -0.01 0.03 22 1 0.31 0.18 0.05 -0.20 -0.14 -0.04 -0.17 -0.14 -0.04 23 1 -0.28 0.16 0.07 -0.25 0.06 0.01 -0.33 0.07 0.04 24 1 0.29 0.16 -0.07 -0.31 -0.07 0.02 0.29 0.07 -0.04 25 1 -0.32 0.18 -0.06 -0.20 0.15 -0.04 0.11 -0.10 0.03 26 1 -0.03 -0.01 0.00 -0.26 -0.05 0.01 0.22 0.04 -0.01 27 1 -0.01 0.00 0.00 -0.19 0.01 0.03 0.15 -0.01 -0.02 28 1 -0.02 0.01 0.00 -0.20 0.02 -0.04 0.16 -0.01 0.03 46 47 48 A A A Frequencies -- 1286.6583 1310.7332 1327.0470 Red. masses -- 4.5921 6.8836 3.5225 Frc consts -- 4.4791 6.9678 3.6549 IR Inten -- 0.8082 0.3792 0.0078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 0.01 0.06 -0.02 0.02 0.00 0.00 2 6 0.04 0.14 -0.05 -0.03 -0.25 0.09 -0.04 -0.02 0.01 3 6 0.09 -0.08 0.03 -0.15 0.11 -0.04 -0.07 -0.06 0.02 4 6 -0.09 -0.08 0.03 0.15 0.10 -0.03 0.09 0.03 -0.01 5 6 0.01 0.25 -0.10 -0.03 -0.23 0.07 0.28 -0.02 0.01 6 6 0.07 -0.10 0.04 -0.15 0.12 -0.04 0.07 -0.02 0.00 7 6 -0.08 -0.08 0.03 0.14 0.10 -0.03 -0.06 0.07 -0.03 8 1 0.14 0.03 -0.02 0.01 0.03 0.00 -0.30 -0.05 0.02 9 1 0.19 -0.18 0.06 0.26 -0.10 0.01 -0.26 0.18 -0.05 10 6 -0.01 0.25 0.11 0.04 0.22 0.06 -0.28 0.00 0.00 11 6 0.08 -0.09 -0.04 0.16 -0.11 -0.04 -0.07 0.02 0.00 12 6 -0.09 -0.09 -0.03 -0.15 -0.09 -0.03 0.06 -0.07 -0.02 13 6 -0.01 0.15 0.05 -0.01 0.25 0.09 0.03 0.01 0.00 14 6 0.09 -0.08 -0.03 0.13 -0.11 -0.04 0.07 0.06 0.02 15 6 -0.08 -0.10 -0.04 -0.14 -0.11 -0.03 -0.09 -0.03 -0.01 16 1 -0.22 -0.18 -0.06 0.18 0.07 0.00 0.30 0.19 0.05 17 1 -0.17 0.05 0.03 -0.08 0.00 0.01 0.33 -0.07 -0.02 18 6 0.00 -0.04 -0.01 0.00 -0.06 -0.02 -0.02 0.00 0.00 19 1 0.13 0.05 -0.02 0.18 0.08 -0.04 0.00 0.02 -0.01 20 1 -0.12 0.02 0.04 -0.17 0.03 0.07 -0.02 0.00 -0.01 21 1 0.01 0.12 0.04 0.01 0.19 0.07 -0.01 0.01 0.00 22 1 0.21 0.07 0.02 0.01 -0.01 0.00 0.28 0.04 0.01 23 1 0.26 -0.20 -0.07 -0.23 0.11 0.03 0.21 -0.14 -0.04 24 1 -0.31 -0.20 0.07 -0.12 -0.05 0.01 -0.25 -0.16 0.04 25 1 -0.24 0.09 -0.03 0.12 -0.03 0.02 -0.30 0.06 -0.02 26 1 0.10 0.01 -0.02 -0.17 -0.02 0.03 0.00 0.00 0.01 27 1 -0.07 0.09 -0.06 0.09 -0.16 0.11 0.01 -0.01 0.01 28 1 -0.13 0.07 0.02 0.16 -0.13 -0.04 0.02 0.00 0.00 49 50 51 A A A Frequencies -- 1341.8703 1343.6615 1417.3741 Red. masses -- 1.4479 1.3099 1.2790 Frc consts -- 1.5361 1.3934 1.5139 IR Inten -- 0.9252 0.0470 0.3377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.02 -0.01 0.15 0.01 0.01 2 6 -0.01 -0.10 0.04 0.00 -0.05 0.02 -0.03 0.00 0.00 3 6 -0.01 0.01 0.00 0.04 -0.02 0.01 -0.01 0.01 0.00 4 6 0.05 0.02 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 5 6 0.01 0.02 -0.01 0.00 0.08 -0.02 0.00 0.00 0.00 6 6 -0.05 0.03 -0.01 -0.02 0.01 0.00 0.01 0.01 0.00 7 6 0.00 0.01 0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.00 8 1 0.26 0.15 -0.05 0.33 0.17 -0.06 0.05 0.03 -0.01 9 1 0.33 -0.17 0.06 0.29 -0.16 0.05 0.03 0.00 0.00 10 6 0.00 0.02 0.01 0.00 -0.08 -0.02 0.00 0.00 0.00 11 6 -0.05 0.03 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.00 0.03 0.02 0.01 0.00 0.00 0.00 13 6 0.00 -0.10 -0.04 0.00 0.05 0.02 0.00 0.00 0.00 14 6 0.00 0.01 0.00 -0.04 0.02 0.01 0.00 0.00 0.00 15 6 0.05 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 16 1 -0.33 -0.17 -0.06 0.28 0.15 0.05 0.00 0.00 0.00 17 1 -0.26 0.14 0.05 0.31 -0.17 -0.06 0.01 0.00 0.00 18 6 0.00 0.03 0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 19 1 -0.07 -0.04 0.03 0.03 0.02 -0.02 -0.03 0.00 -0.02 20 1 0.06 -0.01 -0.04 -0.03 0.00 0.03 -0.03 0.01 -0.01 21 1 0.00 -0.09 -0.04 0.00 0.05 0.02 -0.04 0.00 0.02 22 1 0.26 0.14 0.05 -0.32 -0.17 -0.05 0.00 0.00 0.00 23 1 0.33 -0.18 -0.07 -0.28 0.16 0.05 0.00 0.00 0.00 24 1 -0.32 -0.17 0.06 -0.29 -0.16 0.05 0.04 0.01 0.00 25 1 -0.25 0.13 -0.04 -0.31 0.17 -0.05 0.04 -0.01 0.00 26 1 -0.06 0.00 0.02 -0.03 0.00 0.01 -0.46 -0.23 -0.05 27 1 0.03 -0.08 0.06 0.02 -0.05 0.03 -0.55 0.10 0.23 28 1 0.06 -0.07 -0.02 0.03 -0.04 -0.01 -0.50 -0.03 -0.27 52 53 54 A A A Frequencies -- 1419.3454 1442.1468 1461.6552 Red. masses -- 1.2783 2.5599 2.1844 Frc consts -- 1.5173 3.1368 2.7496 IR Inten -- 0.2055 2.3028 0.0713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.04 -0.02 0.01 -0.05 0.02 2 6 0.00 0.00 0.00 0.01 -0.06 0.02 -0.01 0.09 -0.03 3 6 0.00 0.00 0.00 0.13 0.00 0.00 -0.08 -0.03 0.01 4 6 0.00 0.00 0.00 -0.11 0.02 -0.01 0.10 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.06 0.03 0.00 0.08 -0.02 6 6 0.00 0.00 0.00 0.11 0.02 -0.01 -0.10 -0.01 0.00 7 6 0.00 0.00 0.00 -0.13 0.00 0.00 0.08 -0.03 0.01 8 1 0.00 0.00 0.00 0.25 0.22 -0.08 -0.12 -0.15 0.05 9 1 0.00 0.00 0.00 -0.16 0.18 -0.05 0.19 -0.17 0.06 10 6 0.00 0.00 0.00 0.00 -0.06 -0.03 0.00 -0.08 -0.02 11 6 0.00 0.01 0.00 0.11 0.02 0.01 0.10 0.01 0.00 12 6 -0.01 -0.01 0.00 -0.13 0.00 0.00 -0.08 0.03 0.01 13 6 -0.03 0.00 0.00 0.00 -0.06 -0.02 0.00 -0.09 -0.03 14 6 -0.01 0.01 0.00 0.13 0.00 0.00 0.08 0.03 0.01 15 6 0.01 -0.01 0.00 -0.11 0.02 0.01 -0.10 0.01 0.00 16 1 0.03 0.00 0.00 0.15 0.18 0.05 0.18 0.17 0.06 17 1 0.04 -0.02 -0.01 -0.25 0.22 0.08 -0.12 0.15 0.05 18 6 0.15 -0.01 0.01 0.00 0.04 0.01 0.00 0.05 0.02 19 1 -0.49 -0.06 -0.26 0.00 -0.08 0.10 0.05 -0.13 0.18 20 1 -0.47 0.21 -0.13 -0.03 0.02 -0.11 -0.09 0.05 -0.18 21 1 -0.56 -0.06 0.24 -0.01 -0.20 -0.07 0.00 -0.35 -0.13 22 1 0.04 0.02 0.00 0.25 0.21 0.08 0.13 0.15 0.06 23 1 0.04 -0.01 0.00 -0.16 0.18 0.06 -0.18 0.17 0.06 24 1 0.00 0.00 0.00 0.15 0.18 -0.06 -0.18 -0.17 0.06 25 1 0.00 0.00 0.00 -0.25 0.22 -0.08 0.13 -0.15 0.06 26 1 0.03 0.01 0.00 0.03 0.06 0.06 -0.11 -0.10 -0.11 27 1 0.04 -0.01 -0.02 0.02 -0.17 0.13 -0.02 0.29 -0.22 28 1 0.03 0.00 0.02 0.00 -0.14 -0.08 0.04 0.22 0.14 55 56 57 A A A Frequencies -- 1493.0409 1493.8384 1498.0045 Red. masses -- 1.0608 1.0559 1.0913 Frc consts -- 1.3932 1.3882 1.4428 IR Inten -- 14.0276 0.9503 18.4098 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.01 -0.01 -0.03 -0.02 0.03 0.01 2 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 3 6 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 4 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.01 6 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 7 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 8 1 -0.03 -0.02 0.01 -0.01 -0.01 0.01 -0.07 -0.04 0.01 9 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.02 -0.01 0.00 10 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.03 0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 13 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 0.01 14 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 15 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.01 16 1 0.01 0.00 0.00 0.01 0.01 0.01 0.01 -0.02 0.00 17 1 0.04 -0.02 -0.01 -0.03 0.02 0.01 0.06 -0.04 -0.02 18 6 0.01 0.02 -0.02 -0.02 -0.01 0.04 0.00 0.02 0.02 19 1 -0.06 -0.36 0.26 0.18 0.43 -0.24 0.26 0.01 0.15 20 1 -0.23 0.15 0.22 0.22 -0.17 -0.45 -0.16 0.01 -0.40 21 1 0.17 -0.16 -0.14 -0.25 -0.02 0.11 -0.09 -0.45 -0.13 22 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.07 -0.04 -0.01 23 1 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.02 0.00 24 1 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 25 1 0.04 -0.03 0.01 0.03 -0.02 0.00 0.04 -0.02 0.01 26 1 0.06 0.09 0.52 -0.02 0.04 0.43 0.27 0.11 -0.21 27 1 0.18 -0.35 0.17 0.17 -0.21 0.07 -0.16 -0.18 0.23 28 1 -0.29 0.17 -0.07 -0.22 0.23 -0.01 0.03 -0.45 -0.18 58 59 60 A A A Frequencies -- 1504.1495 1550.4322 1580.6304 Red. masses -- 1.2288 2.5048 3.1270 Frc consts -- 1.6380 3.5476 4.6030 IR Inten -- 1.9878 69.7083 0.0370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 2 6 0.00 0.04 -0.01 0.12 0.00 0.00 -0.14 0.01 0.00 3 6 -0.03 0.00 0.00 -0.05 0.07 -0.03 0.09 -0.08 0.03 4 6 0.03 -0.02 0.01 -0.09 -0.08 0.03 0.07 0.08 -0.03 5 6 0.00 0.05 -0.01 0.09 0.01 0.00 -0.18 -0.01 0.00 6 6 -0.03 -0.02 0.01 -0.08 0.07 -0.02 0.06 -0.06 0.02 7 6 0.04 0.00 0.00 -0.05 -0.07 0.02 0.08 0.07 -0.02 8 1 -0.10 -0.08 0.03 0.29 0.10 -0.03 -0.28 -0.12 0.04 9 1 0.03 -0.05 0.02 0.30 -0.13 0.04 -0.28 0.10 -0.05 10 6 0.00 -0.05 -0.01 0.09 0.00 0.00 0.18 0.00 0.00 11 6 0.03 0.02 0.01 -0.09 0.07 0.03 -0.06 0.07 0.03 12 6 -0.04 0.00 0.00 -0.05 -0.07 -0.03 -0.09 -0.07 -0.03 13 6 0.00 -0.04 -0.02 0.12 0.00 0.00 0.14 0.00 0.00 14 6 0.04 0.00 0.00 -0.05 0.07 0.03 -0.09 0.07 0.03 15 6 -0.03 0.02 0.00 -0.09 -0.07 -0.03 -0.06 -0.07 -0.03 16 1 0.03 0.05 0.02 0.31 0.13 0.04 0.29 0.10 0.05 17 1 -0.07 0.06 0.03 0.30 -0.11 -0.03 0.29 -0.12 -0.04 18 6 0.00 -0.02 -0.01 -0.03 0.00 0.00 -0.03 0.00 0.00 19 1 -0.23 0.07 -0.19 -0.02 0.01 0.00 -0.01 0.01 0.00 20 1 0.21 -0.05 0.28 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 21 1 0.03 0.41 0.14 -0.02 0.00 0.00 -0.02 0.00 0.00 22 1 0.07 0.07 0.02 0.30 0.10 0.04 0.30 0.12 0.04 23 1 -0.03 0.05 0.02 0.31 -0.13 -0.04 0.30 -0.11 -0.05 24 1 -0.03 -0.05 0.02 0.32 0.13 -0.04 -0.31 -0.10 0.05 25 1 0.06 -0.06 0.02 0.31 -0.11 0.04 -0.30 0.12 -0.04 26 1 0.32 0.14 -0.04 -0.02 0.00 -0.01 0.02 0.00 0.01 27 1 -0.11 -0.30 0.28 -0.02 0.00 0.00 0.02 0.00 0.00 28 1 -0.09 -0.39 -0.21 -0.01 -0.01 0.00 0.01 0.01 0.00 61 62 63 A A A Frequencies -- 1627.8749 1649.4631 1690.6721 Red. masses -- 5.7092 6.7008 6.2252 Frc consts -- 8.9140 10.7415 10.4839 IR Inten -- 1.6621 0.1271 0.0099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.00 0.00 2 6 0.01 0.25 -0.09 0.01 0.24 -0.09 0.14 0.01 0.00 3 6 0.05 -0.14 0.05 0.07 -0.14 0.05 -0.19 0.05 -0.02 4 6 0.08 0.12 -0.05 0.05 0.14 -0.05 0.19 0.05 -0.02 5 6 0.02 -0.18 0.07 0.01 -0.27 0.08 -0.17 0.00 0.00 6 6 -0.10 0.13 -0.05 -0.07 0.15 -0.05 0.19 -0.05 0.02 7 6 -0.06 -0.15 0.05 -0.08 -0.15 0.05 -0.19 -0.05 0.02 8 1 0.20 -0.02 0.01 0.23 0.00 0.00 0.17 0.14 -0.05 9 1 0.26 -0.04 0.03 0.22 0.01 -0.02 -0.17 0.15 -0.06 10 6 -0.01 -0.19 -0.07 0.00 0.27 0.08 0.19 0.00 0.00 11 6 -0.09 0.13 0.05 0.06 -0.15 -0.05 -0.22 0.06 0.02 12 6 -0.05 -0.14 -0.05 0.08 0.14 0.05 0.22 0.06 0.02 13 6 0.00 0.25 0.09 0.00 -0.24 -0.09 -0.16 0.00 0.00 14 6 0.06 -0.14 -0.05 -0.07 0.14 0.05 0.22 -0.06 -0.02 15 6 0.09 0.13 0.05 -0.06 -0.15 -0.05 -0.22 -0.05 -0.02 16 1 -0.25 -0.03 -0.03 0.20 -0.02 -0.02 0.20 0.17 0.07 17 1 -0.20 -0.02 -0.01 0.21 0.00 0.00 -0.20 0.17 0.06 18 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.00 0.00 19 1 0.17 -0.03 0.09 -0.15 0.02 -0.07 0.01 -0.02 0.01 20 1 -0.18 0.04 -0.08 0.15 -0.04 0.06 0.01 0.01 0.02 21 1 0.00 -0.12 -0.05 0.00 0.10 0.04 0.03 0.00 -0.01 22 1 0.18 -0.03 -0.01 -0.22 0.00 0.00 -0.20 -0.17 -0.06 23 1 0.23 -0.03 -0.03 -0.20 -0.02 -0.02 0.20 -0.17 -0.07 24 1 -0.21 -0.02 0.03 -0.18 0.02 -0.02 -0.18 -0.15 0.07 25 1 -0.17 -0.03 0.01 -0.21 0.00 0.00 0.18 -0.15 0.06 26 1 0.20 0.06 0.02 0.17 0.05 0.02 0.00 0.01 -0.01 27 1 -0.06 -0.09 0.09 -0.05 -0.07 0.07 -0.02 -0.01 0.01 28 1 -0.14 -0.08 -0.07 -0.12 -0.06 -0.06 -0.02 -0.02 -0.01 64 65 66 A A A Frequencies -- 1691.5736 3051.8871 3057.5424 Red. masses -- 6.2581 1.0401 1.0360 Frc consts -- 10.5505 5.7078 5.7065 IR Inten -- 1.1496 23.8485 25.3647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.05 -0.02 -0.02 0.00 0.00 0.00 2 6 0.17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.24 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.23 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.22 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.23 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.21 0.17 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.18 0.16 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.19 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.21 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.21 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.19 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.16 -0.15 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.19 -0.16 -0.06 0.00 0.00 0.00 0.00 0.01 0.00 18 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.01 19 1 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.20 0.34 0.42 20 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.17 -0.46 0.07 21 1 -0.03 0.00 0.01 0.00 0.00 0.00 -0.20 0.22 -0.57 22 1 0.19 0.16 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 -0.16 0.15 0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.19 -0.17 0.06 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.21 -0.19 0.07 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.01 -0.01 0.15 -0.40 0.05 0.00 0.00 0.00 27 1 -0.03 -0.01 0.01 0.25 0.44 0.58 0.00 0.00 0.00 28 1 -0.02 -0.02 -0.01 0.16 0.17 -0.40 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 3115.6834 3120.4121 3138.6577 Red. masses -- 1.0963 1.1009 1.1027 Frc consts -- 6.2703 6.3155 6.4000 IR Inten -- 10.2277 8.8114 9.0787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.01 18 6 0.00 0.00 0.00 -0.01 -0.01 0.09 0.00 -0.09 -0.01 19 1 0.00 0.00 0.00 0.22 -0.37 -0.41 -0.20 0.32 0.41 20 1 0.00 0.00 0.00 0.11 0.27 -0.02 0.30 0.75 -0.12 21 1 0.00 0.00 0.00 -0.25 0.25 -0.65 -0.04 0.02 -0.12 22 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.14 -0.36 0.06 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.21 -0.35 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.25 0.27 -0.58 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3144.9499 3168.1033 3169.7580 Red. masses -- 1.1026 1.0881 1.0884 Frc consts -- 6.4256 6.4343 6.4431 IR Inten -- 9.3162 15.6243 5.4547 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 0.05 -0.02 -0.02 -0.03 0.01 4 6 0.00 0.00 0.00 0.02 -0.03 0.01 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.04 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 9 1 0.01 0.01 0.00 -0.02 -0.04 0.02 0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.02 0.01 0.02 0.03 0.01 12 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.03 -0.06 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.02 0.01 -0.03 0.05 0.02 17 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.02 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.18 0.30 0.11 -0.38 0.64 0.24 23 1 0.00 0.00 0.00 -0.13 -0.21 -0.08 -0.20 -0.34 -0.13 24 1 0.00 0.01 0.00 -0.21 0.35 -0.14 0.08 -0.14 0.05 25 1 -0.01 -0.02 0.01 -0.38 -0.63 0.23 0.21 0.35 -0.13 26 1 -0.30 0.75 -0.09 0.00 -0.01 0.00 0.00 0.01 0.00 27 1 0.04 0.05 0.10 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.20 0.20 -0.48 -0.01 -0.01 0.02 0.00 0.00 -0.01 73 74 75 A A A Frequencies -- 3171.6088 3173.5036 3185.4183 Red. masses -- 1.0878 1.0881 1.0948 Frc consts -- 6.4468 6.4566 6.5452 IR Inten -- 12.8597 4.2560 2.8705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.03 0.01 0.02 0.03 -0.01 0.01 0.02 -0.01 7 6 -0.02 0.03 -0.01 0.03 -0.05 0.02 -0.01 0.01 0.00 8 1 0.23 -0.38 0.14 -0.32 0.54 -0.19 0.10 -0.16 0.06 9 1 0.19 0.32 -0.12 -0.21 -0.35 0.13 -0.12 -0.20 0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.04 -0.02 -0.02 -0.04 -0.01 -0.01 -0.01 0.00 15 6 -0.02 0.03 0.01 -0.01 0.02 0.01 0.01 -0.02 -0.01 16 1 0.23 -0.39 -0.15 0.14 -0.24 -0.09 -0.13 0.21 0.08 17 1 0.30 0.51 0.18 0.26 0.44 0.16 0.09 0.15 0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.04 0.06 0.02 -0.02 0.04 0.01 -0.16 0.27 0.10 23 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.26 0.42 0.16 24 1 0.00 0.01 0.00 0.00 0.01 0.00 0.28 -0.45 0.17 25 1 -0.01 -0.02 0.01 0.02 0.04 -0.01 -0.16 -0.26 0.10 26 1 0.01 -0.03 0.00 -0.02 0.03 0.00 0.00 -0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3188.1202 3188.6370 3191.3095 Red. masses -- 1.0954 1.0935 1.0951 Frc consts -- 6.5598 6.5509 6.5709 IR Inten -- 0.9494 14.9962 1.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 4 6 0.01 -0.02 0.01 -0.02 0.04 -0.01 -0.01 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 0.02 0.03 -0.01 -0.02 -0.04 0.01 7 6 -0.02 0.03 -0.01 -0.01 0.02 -0.01 0.02 -0.02 0.01 8 1 0.19 -0.31 0.11 0.11 -0.18 0.07 -0.17 0.27 -0.10 9 1 -0.21 -0.35 0.13 -0.19 -0.31 0.12 0.25 0.41 -0.16 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.01 0.03 0.04 0.02 0.01 0.02 0.01 12 6 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.01 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.03 -0.01 0.01 0.01 0.00 -0.02 -0.02 -0.01 15 6 0.02 -0.04 -0.01 -0.01 0.02 0.01 0.02 -0.04 -0.01 16 1 -0.26 0.43 0.17 0.13 -0.22 -0.08 -0.24 0.40 0.15 17 1 0.21 0.34 0.12 -0.06 -0.10 -0.04 0.16 0.25 0.09 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.07 -0.12 -0.05 0.14 -0.22 -0.08 0.09 -0.15 -0.06 23 1 -0.09 -0.15 -0.06 -0.29 -0.47 -0.18 -0.16 -0.27 -0.10 24 1 -0.16 0.27 -0.10 0.25 -0.41 0.16 0.16 -0.26 0.10 25 1 0.10 0.16 -0.06 -0.10 -0.17 0.06 -0.09 -0.14 0.05 26 1 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 182.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 643.000735994.769446473.77133 X 1.00000 0.00005 0.00024 Y -0.00005 1.00000 0.00000 Z -0.00024 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13470 0.01445 0.01338 Rotational constants (GHZ): 2.80675 0.30105 0.27878 Zero-point vibrational energy 622588.0 (Joules/Mol) 148.80210 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.55 82.70 90.08 97.40 124.09 (Kelvin) 231.87 331.17 390.06 451.08 492.95 549.53 599.40 608.49 620.34 742.22 766.91 801.23 935.49 950.45 964.59 1059.85 1075.28 1164.44 1188.87 1214.26 1239.43 1240.49 1243.56 1401.00 1414.36 1427.63 1430.27 1454.91 1458.15 1481.76 1505.20 1534.48 1535.34 1537.45 1642.57 1647.35 1740.19 1746.92 1797.26 1802.99 1851.21 1885.85 1909.32 1930.65 1933.23 2039.28 2042.12 2074.92 2102.99 2148.15 2149.30 2155.29 2164.13 2230.72 2274.17 2342.15 2373.21 2432.50 2433.79 4390.98 4399.12 4482.77 4489.57 4515.82 4524.88 4558.19 4560.57 4563.23 4565.96 4583.10 4586.99 4587.73 4591.58 Zero-point correction= 0.237131 (Hartree/Particle) Thermal correction to Energy= 0.249716 Thermal correction to Enthalpy= 0.250660 Thermal correction to Gibbs Free Energy= 0.197049 Sum of electronic and zero-point Energies= -541.609891 Sum of electronic and thermal Energies= -541.597306 Sum of electronic and thermal Enthalpies= -541.596362 Sum of electronic and thermal Free Energies= -541.649974 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 156.699 48.243 112.835 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.505 Rotational 0.889 2.981 31.590 Vibrational 154.922 42.282 39.740 Vibration 1 0.595 1.977 4.801 Vibration 2 0.596 1.975 4.542 Vibration 3 0.597 1.972 4.373 Vibration 4 0.598 1.970 4.219 Vibration 5 0.601 1.959 3.743 Vibration 6 0.622 1.890 2.536 Vibration 7 0.652 1.795 1.878 Vibration 8 0.675 1.726 1.589 Vibration 9 0.701 1.648 1.344 Vibration 10 0.722 1.590 1.200 Vibration 11 0.751 1.509 1.031 Vibration 12 0.780 1.434 0.904 Vibration 13 0.785 1.420 0.882 Vibration 14 0.792 1.402 0.855 Vibration 15 0.871 1.215 0.620 Vibration 16 0.888 1.177 0.580 Vibration 17 0.912 1.125 0.530 Q Log10(Q) Ln(Q) Total Bot 0.231279D-90 -90.635864 -208.696788 Total V=0 0.273341D+19 18.436705 42.452081 Vib (Bot) 0.133895-104 -104.873235 -241.479547 Vib (Bot) 1 0.409933D+01 0.612713 1.410823 Vib (Bot) 2 0.359367D+01 0.555538 1.279174 Vib (Bot) 3 0.329745D+01 0.518178 1.193149 Vib (Bot) 4 0.304766D+01 0.483966 1.114373 Vib (Bot) 5 0.238544D+01 0.377568 0.869383 Vib (Bot) 6 0.125399D+01 0.098293 0.226328 Vib (Bot) 7 0.855616D+00 -0.067721 -0.155933 Vib (Bot) 8 0.712452D+00 -0.147244 -0.339043 Vib (Bot) 9 0.601901D+00 -0.220475 -0.507662 Vib (Bot) 10 0.541067D+00 -0.266749 -0.614212 Vib (Bot) 11 0.472738D+00 -0.325380 -0.749215 Vib (Bot) 12 0.422571D+00 -0.374100 -0.861397 Vib (Bot) 13 0.414255D+00 -0.382733 -0.881275 Vib (Bot) 14 0.403755D+00 -0.393882 -0.906947 Vib (Bot) 15 0.314080D+00 -0.502959 -1.158106 Vib (Bot) 16 0.299189D+00 -0.524055 -1.206680 Vib (Bot) 17 0.279939D+00 -0.552937 -1.273185 Vib (V=0) 0.158246D+05 4.199333 9.669322 Vib (V=0) 1 0.462971D+01 0.665554 1.532494 Vib (V=0) 2 0.412829D+01 0.615770 1.417863 Vib (V=0) 3 0.383514D+01 0.583782 1.344207 Vib (V=0) 4 0.358840D+01 0.554901 1.277706 Vib (V=0) 5 0.293728D+01 0.467945 1.077483 Vib (V=0) 6 0.184999D+01 0.267170 0.615182 Vib (V=0) 7 0.149100D+01 0.173477 0.399447 Vib (V=0) 8 0.137040D+01 0.136846 0.315099 Vib (V=0) 9 0.128249D+01 0.108053 0.248801 Vib (V=0) 10 0.123672D+01 0.092271 0.212461 Vib (V=0) 11 0.118810D+01 0.074853 0.172355 Vib (V=0) 12 0.115465D+01 0.062450 0.143797 Vib (V=0) 13 0.114931D+01 0.060438 0.139164 Vib (V=0) 14 0.114266D+01 0.057919 0.133363 Vib (V=0) 15 0.109046D+01 0.037611 0.086602 Vib (V=0) 16 0.108268D+01 0.034499 0.079438 Vib (V=0) 17 0.107303D+01 0.030613 0.070488 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.965949D+08 7.984954 18.386037 Rotational 0.178820D+07 6.252417 14.396722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002964 0.000001921 -0.000000995 2 6 -0.000002141 -0.000001654 0.000000972 3 6 -0.000002590 0.000000612 0.000005474 4 6 0.000009875 0.000005221 -0.000006309 5 6 -0.000015657 -0.000009587 -0.000000648 6 6 0.000011373 0.000002264 0.000006005 7 6 -0.000004691 -0.000002137 -0.000003865 8 1 0.000001160 -0.000000760 0.000000128 9 1 -0.000002037 -0.000000286 -0.000002249 10 6 0.000023425 0.000025228 -0.000000421 11 6 -0.000010948 -0.000013862 -0.000027068 12 6 -0.000014708 -0.000008345 0.000025255 13 6 0.000026378 0.000021527 -0.000005113 14 6 -0.000012785 -0.000008748 -0.000019556 15 6 -0.000009689 -0.000011125 0.000022540 16 1 0.000002022 -0.000000466 -0.000001277 17 1 0.000001912 -0.000001243 0.000001740 18 6 0.000000543 -0.000007635 0.000008171 19 1 -0.000001392 0.000004926 -0.000000221 20 1 -0.000004691 0.000000726 -0.000003015 21 1 0.000002930 -0.000002687 -0.000000497 22 1 0.000001643 0.000000538 -0.000002987 23 1 0.000001362 0.000002506 0.000002420 24 1 -0.000001651 0.000001445 0.000001569 25 1 0.000000545 0.000001596 -0.000000640 26 1 -0.000000558 0.000000035 -0.000000286 27 1 -0.000001020 0.000000231 -0.000000177 28 1 -0.000001572 -0.000000240 0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027068 RMS 0.000008948 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016706 RMS 0.000003847 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00016 0.00027 0.00607 0.01576 0.01635 Eigenvalues --- 0.01675 0.01746 0.01759 0.01771 0.02026 Eigenvalues --- 0.02039 0.02185 0.02317 0.02370 0.02392 Eigenvalues --- 0.02616 0.02637 0.02680 0.02716 0.02784 Eigenvalues --- 0.02787 0.05648 0.05680 0.05852 0.05877 Eigenvalues --- 0.11255 0.11393 0.11488 0.11660 0.11866 Eigenvalues --- 0.11987 0.12165 0.12219 0.12721 0.12822 Eigenvalues --- 0.14109 0.14170 0.14561 0.14676 0.17534 Eigenvalues --- 0.18096 0.18739 0.19153 0.19342 0.19618 Eigenvalues --- 0.19699 0.19790 0.20350 0.21341 0.28088 Eigenvalues --- 0.28865 0.31792 0.32392 0.33504 0.33785 Eigenvalues --- 0.33989 0.34268 0.34417 0.34988 0.35065 Eigenvalues --- 0.35435 0.35496 0.35733 0.35778 0.35791 Eigenvalues --- 0.35877 0.35903 0.36341 0.42242 0.42542 Eigenvalues --- 0.42635 0.44038 0.47255 0.47394 0.47926 Eigenvalues --- 0.48186 0.52234 0.52445 Angle between quadratic step and forces= 85.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00078859 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84401 0.00000 0.00000 0.00000 0.00000 2.84401 R2 2.05937 0.00000 0.00000 0.00000 0.00000 2.05936 R3 2.06448 0.00000 0.00000 -0.00002 -0.00002 2.06447 R4 2.06210 0.00000 0.00000 0.00002 0.00002 2.06213 R5 2.63414 0.00000 0.00000 0.00003 0.00003 2.63417 R6 2.62873 0.00000 0.00000 -0.00003 -0.00003 2.62870 R7 2.61726 0.00000 0.00000 -0.00004 -0.00004 2.61723 R8 2.05015 0.00000 0.00000 0.00001 0.00001 2.05015 R9 2.63895 0.00000 0.00000 0.00004 0.00004 2.63899 R10 2.04814 0.00000 0.00000 0.00000 0.00000 2.04813 R11 2.63382 -0.00001 0.00000 -0.00004 -0.00004 2.63379 R12 2.79982 0.00000 0.00000 0.00000 0.00000 2.79982 R13 2.62279 0.00000 0.00000 0.00003 0.00003 2.62282 R14 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R15 2.04931 0.00000 0.00000 -0.00001 -0.00001 2.04930 R16 2.63670 -0.00002 0.00000 -0.00008 -0.00008 2.63662 R17 2.63604 0.00002 0.00000 0.00008 0.00008 2.63612 R18 2.61966 0.00002 0.00000 0.00008 0.00008 2.61973 R19 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R20 2.63178 -0.00002 0.00000 -0.00008 -0.00008 2.63170 R21 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R22 2.63112 0.00001 0.00000 0.00008 0.00008 2.63120 R23 2.84395 0.00000 0.00000 0.00002 0.00002 2.84397 R24 2.62037 -0.00001 0.00000 -0.00007 -0.00007 2.62031 R25 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R26 2.04811 0.00000 0.00000 0.00000 0.00000 2.04810 R27 2.06046 0.00000 0.00000 0.00001 0.00001 2.06047 R28 2.06026 0.00000 0.00000 0.00001 0.00001 2.06028 R29 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 A1 1.94177 0.00000 0.00000 0.00001 0.00001 1.94178 A2 1.93384 0.00000 0.00000 0.00005 0.00005 1.93389 A3 1.93820 0.00000 0.00000 -0.00005 -0.00005 1.93815 A4 1.88296 0.00000 0.00000 0.00006 0.00006 1.88302 A5 1.88891 0.00000 0.00000 -0.00004 -0.00004 1.88887 A6 1.87573 0.00000 0.00000 -0.00003 -0.00003 1.87571 A7 2.10536 0.00000 0.00000 -0.00006 -0.00006 2.10530 A8 2.11967 0.00000 0.00000 0.00006 0.00006 2.11973 A9 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 A10 2.11447 0.00000 0.00000 0.00001 0.00001 2.11448 A11 2.08239 0.00000 0.00000 -0.00002 -0.00002 2.08237 A12 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A13 2.11031 0.00000 0.00000 -0.00001 -0.00001 2.11030 A14 2.08851 0.00000 0.00000 0.00003 0.00003 2.08853 A15 2.08403 0.00000 0.00000 -0.00002 -0.00002 2.08401 A16 2.05877 0.00000 0.00000 0.00000 0.00000 2.05876 A17 2.11085 0.00000 0.00000 -0.00003 -0.00003 2.11082 A18 2.11357 0.00000 0.00000 0.00004 0.00004 2.11360 A19 2.11051 0.00000 0.00000 0.00001 0.00001 2.11052 A20 2.08491 0.00000 0.00000 0.00003 0.00003 2.08494 A21 2.08752 0.00000 0.00000 -0.00004 -0.00004 2.08748 A22 2.11423 0.00000 0.00000 -0.00001 -0.00001 2.11421 A23 2.08355 0.00000 0.00000 0.00001 0.00001 2.08355 A24 2.08539 0.00000 0.00000 0.00001 0.00001 2.08540 A25 2.11131 0.00000 0.00000 0.00005 0.00005 2.11136 A26 2.11313 0.00000 0.00000 -0.00004 -0.00004 2.11309 A27 2.05874 0.00000 0.00000 -0.00001 -0.00001 2.05873 A28 2.11044 0.00000 0.00000 0.00001 0.00001 2.11044 A29 2.08436 0.00000 0.00000 0.00005 0.00005 2.08441 A30 2.08801 0.00000 0.00000 -0.00006 -0.00006 2.08795 A31 2.11436 0.00000 0.00000 0.00000 0.00000 2.11436 A32 2.08583 0.00000 0.00000 -0.00005 -0.00005 2.08578 A33 2.08296 0.00000 0.00000 0.00004 0.00004 2.08300 A34 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 A35 2.11142 0.00001 0.00000 0.00009 0.00009 2.11152 A36 2.11353 -0.00001 0.00000 -0.00009 -0.00009 2.11344 A37 2.11434 0.00000 0.00000 0.00000 0.00000 2.11434 A38 2.08304 0.00000 0.00000 -0.00003 -0.00003 2.08301 A39 2.08579 0.00000 0.00000 0.00003 0.00003 2.08582 A40 2.11044 0.00000 0.00000 0.00000 0.00000 2.11044 A41 2.08455 0.00000 0.00000 -0.00003 -0.00003 2.08453 A42 2.08799 0.00000 0.00000 0.00002 0.00002 2.08801 A43 1.93992 0.00000 0.00000 -0.00001 -0.00001 1.93992 A44 1.94159 -0.00001 0.00000 -0.00006 -0.00006 1.94152 A45 1.93277 0.00000 0.00000 0.00000 0.00000 1.93277 A46 1.89077 0.00000 0.00000 0.00000 0.00000 1.89077 A47 1.87755 0.00000 0.00000 0.00004 0.00004 1.87760 A48 1.87877 0.00000 0.00000 0.00003 0.00003 1.87880 D1 2.93154 0.00000 0.00000 0.00268 0.00268 2.93422 D2 -0.22332 0.00000 0.00000 0.00282 0.00282 -0.22050 D3 -1.25692 0.00000 0.00000 0.00279 0.00279 -1.25413 D4 1.87140 0.00000 0.00000 0.00294 0.00294 1.87433 D5 0.82636 0.00000 0.00000 0.00275 0.00275 0.82911 D6 -2.32851 0.00000 0.00000 0.00290 0.00290 -2.32561 D7 3.12484 0.00000 0.00000 0.00021 0.00021 3.12505 D8 -0.02615 0.00000 0.00000 0.00022 0.00022 -0.02593 D9 -0.00394 0.00000 0.00000 0.00007 0.00007 -0.00387 D10 3.12826 0.00000 0.00000 0.00008 0.00008 3.12834 D11 -3.12497 0.00000 0.00000 -0.00019 -0.00019 -3.12517 D12 0.00940 0.00000 0.00000 -0.00023 -0.00023 0.00918 D13 0.00369 0.00000 0.00000 -0.00005 -0.00005 0.00364 D14 3.13807 0.00000 0.00000 -0.00008 -0.00008 3.13798 D15 0.00156 0.00000 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Job cpu time: 0 days 9 hours 49 minutes 10.6 seconds. File lengths (MBytes): RWF= 799 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Thu May 25 10:34:20 2017.