Entering Gaussian System, Link 0=g09 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /tmp/pbs.745399.cx1b/Gau-24923.inp -scrdir=/tmp/pbs.745399.cx1b/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 5-Nov-2015 ****************************************** %mem=31800MB %nproc=8 Will use up to 8 processors via shared memory. %chk=/work/tam10/CompLab/DA/BDE_TS_AM1_MO.chk --------------------------------------------------- # opt pop=full genchk gfprint am1 geom=connectivity --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,71=1,135=40/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.38311 1.4144 0.51235 H -0.27096 2.49828 0.37031 C -1.25481 0.69932 -0.28662 H -1.84239 1.2236 -1.05729 C -1.25554 -0.69824 -0.28661 H -1.84415 -1.22189 -1.05693 C -0.38438 -1.4142 0.51212 H -0.08965 -1.04741 1.50727 H -0.27339 -2.49819 0.37003 H -0.08905 1.04735 1.5076 C 1.4563 0.69087 -0.25217 H 2.00143 1.24079 0.52944 H 1.30088 1.24076 -1.19172 C 1.45592 -0.692 -0.25197 H 2.00039 -1.24202 0.53 H 1.30061 -1.24208 -1.19134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 estimate D2E/DX2 ! ! R2 R(1,3) 1.3819 estimate D2E/DX2 ! ! R3 R(1,10) 1.1008 estimate D2E/DX2 ! ! R4 R(1,11) 2.1193 estimate D2E/DX2 ! ! R5 R(1,12) 2.3909 estimate D2E/DX2 ! ! R6 R(1,13) 2.402 estimate D2E/DX2 ! ! R7 R(2,11) 2.5764 estimate D2E/DX2 ! ! R8 R(3,4) 1.1018 estimate D2E/DX2 ! ! R9 R(3,5) 1.3976 estimate D2E/DX2 ! ! R10 R(3,11) 2.7113 estimate D2E/DX2 ! ! R11 R(5,6) 1.1018 estimate D2E/DX2 ! ! R12 R(5,7) 1.3818 estimate D2E/DX2 ! ! R13 R(5,14) 2.7117 estimate D2E/DX2 ! ! R14 R(7,8) 1.1008 estimate D2E/DX2 ! ! R15 R(7,9) 1.0989 estimate D2E/DX2 ! ! R16 R(7,14) 2.1195 estimate D2E/DX2 ! ! R17 R(7,15) 2.391 estimate D2E/DX2 ! ! R18 R(7,16) 2.4022 estimate D2E/DX2 ! ! R19 R(8,14) 2.3686 estimate D2E/DX2 ! ! R20 R(9,14) 2.5768 estimate D2E/DX2 ! ! R21 R(10,11) 2.369 estimate D2E/DX2 ! ! R22 R(11,12) 1.1002 estimate D2E/DX2 ! ! R23 R(11,13) 1.0997 estimate D2E/DX2 ! ! R24 R(11,14) 1.3829 estimate D2E/DX2 ! ! R25 R(14,15) 1.1002 estimate D2E/DX2 ! ! R26 R(14,16) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0033 estimate D2E/DX2 ! ! A2 A(2,1,10) 114.7392 estimate D2E/DX2 ! ! A3 A(2,1,12) 88.3243 estimate D2E/DX2 ! ! A4 A(2,1,13) 84.7243 estimate D2E/DX2 ! ! A5 A(3,1,10) 121.2466 estimate D2E/DX2 ! ! A6 A(3,1,12) 126.5622 estimate D2E/DX2 ! ! A7 A(3,1,13) 89.6943 estimate D2E/DX2 ! ! A8 A(10,1,12) 72.7167 estimate D2E/DX2 ! ! A9 A(10,1,13) 115.4695 estimate D2E/DX2 ! ! A10 A(12,1,13) 45.6231 estimate D2E/DX2 ! ! A11 A(1,3,4) 119.6422 estimate D2E/DX2 ! ! A12 A(1,3,5) 121.1846 estimate D2E/DX2 ! ! A13 A(4,3,5) 118.3945 estimate D2E/DX2 ! ! A14 A(4,3,11) 122.9287 estimate D2E/DX2 ! ! A15 A(5,3,11) 89.8511 estimate D2E/DX2 ! ! A16 A(3,5,6) 118.3934 estimate D2E/DX2 ! ! A17 A(3,5,7) 121.1842 estimate D2E/DX2 ! ! A18 A(3,5,14) 89.8383 estimate D2E/DX2 ! ! A19 A(6,5,7) 119.6467 estimate D2E/DX2 ! ! A20 A(6,5,14) 122.9691 estimate D2E/DX2 ! ! A21 A(5,7,8) 121.2457 estimate D2E/DX2 ! ! A22 A(5,7,9) 120.0023 estimate D2E/DX2 ! ! A23 A(5,7,15) 126.5691 estimate D2E/DX2 ! ! A24 A(5,7,16) 89.7247 estimate D2E/DX2 ! ! A25 A(8,7,9) 114.7425 estimate D2E/DX2 ! ! A26 A(8,7,15) 72.6745 estimate D2E/DX2 ! ! A27 A(8,7,16) 115.4291 estimate D2E/DX2 ! ! A28 A(9,7,15) 88.3531 estimate D2E/DX2 ! ! A29 A(9,7,16) 84.7293 estimate D2E/DX2 ! ! A30 A(15,7,16) 45.6171 estimate D2E/DX2 ! ! A31 A(1,11,14) 109.9448 estimate D2E/DX2 ! ! A32 A(2,11,3) 47.9726 estimate D2E/DX2 ! ! A33 A(2,11,10) 43.7479 estimate D2E/DX2 ! ! A34 A(2,11,12) 79.0403 estimate D2E/DX2 ! ! A35 A(2,11,13) 76.1648 estimate D2E/DX2 ! ! A36 A(2,11,14) 134.533 estimate D2E/DX2 ! ! A37 A(3,11,10) 49.9611 estimate D2E/DX2 ! ! A38 A(3,11,12) 120.1916 estimate D2E/DX2 ! ! A39 A(3,11,13) 81.1566 estimate D2E/DX2 ! ! A40 A(3,11,14) 90.1634 estimate D2E/DX2 ! ! A41 A(10,11,12) 73.7559 estimate D2E/DX2 ! ! A42 A(10,11,13) 117.8546 estimate D2E/DX2 ! ! A43 A(10,11,14) 98.6383 estimate D2E/DX2 ! ! A44 A(12,11,13) 115.2801 estimate D2E/DX2 ! ! A45 A(12,11,14) 119.9907 estimate D2E/DX2 ! ! A46 A(13,11,14) 120.0095 estimate D2E/DX2 ! ! A47 A(5,14,8) 49.9587 estimate D2E/DX2 ! ! A48 A(5,14,9) 47.9645 estimate D2E/DX2 ! ! A49 A(5,14,11) 90.1473 estimate D2E/DX2 ! ! A50 A(5,14,15) 120.1829 estimate D2E/DX2 ! ! A51 A(5,14,16) 81.1819 estimate D2E/DX2 ! ! A52 A(7,14,11) 109.94 estimate D2E/DX2 ! ! A53 A(8,14,9) 43.7468 estimate D2E/DX2 ! ! A54 A(8,14,11) 98.6467 estimate D2E/DX2 ! ! A55 A(8,14,15) 73.7395 estimate D2E/DX2 ! ! A56 A(8,14,16) 117.8582 estimate D2E/DX2 ! ! A57 A(9,14,11) 134.5208 estimate D2E/DX2 ! ! A58 A(9,14,15) 79.0544 estimate D2E/DX2 ! ! A59 A(9,14,16) 76.159 estimate D2E/DX2 ! ! A60 A(11,14,15) 119.9935 estimate D2E/DX2 ! ! A61 A(11,14,16) 120.0108 estimate D2E/DX2 ! ! A62 A(15,14,16) 115.2768 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.6394 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 169.0907 estimate D2E/DX2 ! ! D3 D(10,1,3,4) 155.6488 estimate D2E/DX2 ! ! D4 D(10,1,3,5) -34.6211 estimate D2E/DX2 ! ! D5 D(12,1,3,4) -113.358 estimate D2E/DX2 ! ! D6 D(12,1,3,5) 56.3722 estimate D2E/DX2 ! ! D7 D(13,1,3,4) -84.3669 estimate D2E/DX2 ! ! D8 D(13,1,3,5) 85.3633 estimate D2E/DX2 ! ! D9 D(1,3,5,6) -169.8904 estimate D2E/DX2 ! ! D10 D(1,3,5,7) -0.015 estimate D2E/DX2 ! ! D11 D(1,3,5,14) -41.7872 estimate D2E/DX2 ! ! D12 D(4,3,5,6) -0.0356 estimate D2E/DX2 ! ! D13 D(4,3,5,7) 169.8398 estimate D2E/DX2 ! ! D14 D(4,3,5,14) 128.0676 estimate D2E/DX2 ! ! D15 D(11,3,5,6) -128.099 estimate D2E/DX2 ! ! D16 D(11,3,5,7) 41.7764 estimate D2E/DX2 ! ! D17 D(11,3,5,14) 0.0042 estimate D2E/DX2 ! ! D18 D(4,3,11,2) 75.2828 estimate D2E/DX2 ! ! D19 D(4,3,11,10) 134.4243 estimate D2E/DX2 ! ! D20 D(4,3,11,12) 110.1498 estimate D2E/DX2 ! ! D21 D(4,3,11,13) -4.0228 estimate D2E/DX2 ! ! D22 D(4,3,11,14) -124.4019 estimate D2E/DX2 ! ! D23 D(5,3,11,2) -160.3234 estimate D2E/DX2 ! ! D24 D(5,3,11,10) -101.1819 estimate D2E/DX2 ! ! D25 D(5,3,11,12) -125.4565 estimate D2E/DX2 ! ! D26 D(5,3,11,13) 120.3709 estimate D2E/DX2 ! ! D27 D(5,3,11,14) -0.0082 estimate D2E/DX2 ! ! D28 D(3,5,7,8) 34.6178 estimate D2E/DX2 ! ! D29 D(3,5,7,9) -169.0891 estimate D2E/DX2 ! ! D30 D(3,5,7,15) -56.3204 estimate D2E/DX2 ! ! D31 D(3,5,7,16) -85.3382 estimate D2E/DX2 ! ! D32 D(6,5,7,8) -155.6317 estimate D2E/DX2 ! ! D33 D(6,5,7,9) 0.6614 estimate D2E/DX2 ! ! D34 D(6,5,7,15) 113.4301 estimate D2E/DX2 ! ! D35 D(6,5,7,16) 84.4124 estimate D2E/DX2 ! ! D36 D(3,5,14,8) 101.1908 estimate D2E/DX2 ! ! D37 D(3,5,14,9) 160.3355 estimate D2E/DX2 ! ! D38 D(3,5,14,11) -0.0082 estimate D2E/DX2 ! ! D39 D(3,5,14,15) 125.4284 estimate D2E/DX2 ! ! D40 D(3,5,14,16) -120.3893 estimate D2E/DX2 ! ! D41 D(6,5,14,8) -134.409 estimate D2E/DX2 ! ! D42 D(6,5,14,9) -75.2643 estimate D2E/DX2 ! ! D43 D(6,5,14,11) 124.392 estimate D2E/DX2 ! ! D44 D(6,5,14,15) -110.1714 estimate D2E/DX2 ! ! D45 D(6,5,14,16) 4.0109 estimate D2E/DX2 ! ! D46 D(1,11,14,5) 23.3023 estimate D2E/DX2 ! ! D47 D(1,11,14,7) 0.0228 estimate D2E/DX2 ! ! D48 D(1,11,14,8) -26.13 estimate D2E/DX2 ! ! D49 D(1,11,14,9) 2.7902 estimate D2E/DX2 ! ! D50 D(1,11,14,15) -102.2881 estimate D2E/DX2 ! ! D51 D(1,11,14,16) 103.1917 estimate D2E/DX2 ! ! D52 D(2,11,14,5) 20.5534 estimate D2E/DX2 ! ! D53 D(2,11,14,7) -2.7261 estimate D2E/DX2 ! ! D54 D(2,11,14,8) -28.8789 estimate D2E/DX2 ! ! D55 D(2,11,14,9) 0.0412 estimate D2E/DX2 ! ! D56 D(2,11,14,15) -105.037 estimate D2E/DX2 ! ! D57 D(2,11,14,16) 100.4428 estimate D2E/DX2 ! ! D58 D(3,11,14,5) 0.0042 estimate D2E/DX2 ! ! D59 D(3,11,14,7) -23.2753 estimate D2E/DX2 ! ! D60 D(3,11,14,8) -49.428 estimate D2E/DX2 ! ! D61 D(3,11,14,9) -20.5079 estimate D2E/DX2 ! ! D62 D(3,11,14,15) -125.5862 estimate D2E/DX2 ! ! D63 D(3,11,14,16) 79.8937 estimate D2E/DX2 ! ! D64 D(10,11,14,5) 49.4432 estimate D2E/DX2 ! ! D65 D(10,11,14,7) 26.1637 estimate D2E/DX2 ! ! D66 D(10,11,14,8) 0.0109 estimate D2E/DX2 ! ! D67 D(10,11,14,9) 28.931 estimate D2E/DX2 ! ! D68 D(10,11,14,15) -76.1472 estimate D2E/DX2 ! ! D69 D(10,11,14,16) 129.3326 estimate D2E/DX2 ! ! D70 D(12,11,14,5) 125.6155 estimate D2E/DX2 ! ! D71 D(12,11,14,7) 102.3361 estimate D2E/DX2 ! ! D72 D(12,11,14,8) 76.1833 estimate D2E/DX2 ! ! D73 D(12,11,14,9) 105.1034 estimate D2E/DX2 ! ! D74 D(12,11,14,15) 0.0252 estimate D2E/DX2 ! ! D75 D(12,11,14,16) -154.495 estimate D2E/DX2 ! ! D76 D(13,11,14,5) -79.8655 estimate D2E/DX2 ! ! D77 D(13,11,14,7) -103.145 estimate D2E/DX2 ! ! D78 D(13,11,14,8) -129.2977 estimate D2E/DX2 ! ! D79 D(13,11,14,9) -100.3776 estimate D2E/DX2 ! ! D80 D(13,11,14,15) 154.5441 estimate D2E/DX2 ! ! D81 D(13,11,14,16) 0.024 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383109 1.414395 0.512350 2 1 0 -0.270961 2.498278 0.370311 3 6 0 -1.254813 0.699322 -0.286616 4 1 0 -1.842393 1.223595 -1.057292 5 6 0 -1.255540 -0.698244 -0.286613 6 1 0 -1.844148 -1.221889 -1.056926 7 6 0 -0.384379 -1.414203 0.512122 8 1 0 -0.089647 -1.047415 1.507274 9 1 0 -0.273385 -2.498186 0.370034 10 1 0 -0.089050 1.047353 1.507602 11 6 0 1.456297 0.690865 -0.252173 12 1 0 2.001426 1.240792 0.529437 13 1 0 1.300877 1.240763 -1.191715 14 6 0 1.455924 -0.692000 -0.251968 15 1 0 2.000385 -1.242023 0.530004 16 1 0 1.300612 -1.242080 -1.191342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098888 0.000000 3 C 1.381862 2.153082 0.000000 4 H 2.151672 2.476341 1.101841 0.000000 5 C 2.421306 3.408621 1.397566 2.152163 0.000000 6 H 3.398125 4.283873 2.152149 2.445485 1.101837 7 C 2.828598 3.916693 2.421286 3.398065 1.381845 8 H 2.671423 3.727935 2.761656 3.847935 2.167777 9 H 3.916706 4.996465 3.408584 4.283772 2.153046 10 H 1.100780 1.852486 2.167798 3.111905 2.761705 11 C 2.119294 2.576363 2.711342 3.437059 3.047108 12 H 2.390907 2.601987 3.400327 4.158479 3.877322 13 H 2.402040 2.547929 2.764763 3.146190 3.333800 14 C 2.898814 3.680657 3.047142 3.898326 2.711693 15 H 3.569021 4.378854 3.877113 4.833810 3.400530 16 H 3.576918 4.347284 3.334332 3.996999 2.765539 6 7 8 9 10 6 H 0.000000 7 C 2.151702 0.000000 8 H 3.111886 1.100785 0.000000 9 H 2.476377 1.098876 1.852515 0.000000 10 H 3.847939 2.671602 2.094768 3.728121 0.000000 11 C 3.898614 2.898887 2.916713 3.680895 2.368964 12 H 4.834231 3.569505 3.250330 4.379513 2.316099 13 H 3.996749 3.576590 3.801823 4.347080 3.042305 14 C 3.437909 2.119464 2.368553 2.576762 2.916913 15 H 4.159229 2.391038 2.315418 2.602608 3.250028 16 H 3.147696 2.402210 3.041914 2.548169 3.802231 11 12 13 14 15 11 C 0.000000 12 H 1.100227 0.000000 13 H 1.099674 1.858261 0.000000 14 C 1.382865 2.154960 2.154701 0.000000 15 H 2.154968 2.482815 3.101267 1.100201 0.000000 16 H 2.154658 3.101109 2.482843 1.099606 1.858148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383108 1.414395 0.512350 2 1 0 -0.270959 2.498278 0.370311 3 6 0 -1.254812 0.699323 -0.286616 4 1 0 -1.842392 1.223596 -1.057292 5 6 0 -1.255540 -0.698243 -0.286613 6 1 0 -1.844149 -1.221888 -1.056926 7 6 0 -0.384380 -1.414203 0.512122 8 1 0 -0.089648 -1.047415 1.507274 9 1 0 -0.273387 -2.498186 0.370034 10 1 0 -0.089049 1.047353 1.507602 11 6 0 1.456298 0.690864 -0.252173 12 1 0 2.001427 1.240791 0.529437 13 1 0 1.300878 1.240762 -1.191715 14 6 0 1.455924 -0.692001 -0.251968 15 1 0 2.000384 -1.242024 0.530004 16 1 0 1.300611 -1.242081 -1.191342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763524 3.8579472 2.4538916 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.723968966081 2.672819806409 0.968201225265 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.512038458781 4.721061681198 0.699786415076 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -2.371251785247 1.321528878514 -0.541625704222 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -3.481616340400 2.312262081055 -1.997992281410 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -2.372627551479 -1.319488113111 -0.541620035044 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -3.484936196242 -2.309032938868 -1.997300641645 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -0.726372835281 -2.672455751859 0.967770367707 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.169409564759 -1.979327291172 2.848335108300 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.516626073975 -4.720886908265 0.699262960937 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.168278497447 1.979210539933 2.848954938472 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.752003619168 1.305543710294 -0.476537867027 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.782148897795 2.344754378484 1.000490975698 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.458303145088 2.344700546539 -2.252014937371 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.751296836345 -1.307692417942 -0.476150473170 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.780178254716 -2.347086008693 1.001562450415 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.457798929450 -2.347192754045 -2.251310069523 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1973981090 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883512. SCF Done: E(RAM1) = 0.111654671913 A.U. after 14 cycles Convg = 0.7045D-08 -V/T = 1.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36471 -1.17082 -1.10552 -0.89138 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58399 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21907 0.22257 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36471 -1.17082 -1.10552 -0.89138 -0.80926 1 1 C 1S 0.35490 -0.07827 0.49873 0.41038 -0.02468 2 1PX -0.04356 0.10221 -0.05762 0.04639 0.15577 3 1PY -0.08986 0.02723 -0.00594 0.07459 0.02187 4 1PZ -0.06102 0.02353 -0.06030 0.09373 0.03697 5 2 H 1S 0.10330 -0.01355 0.19636 0.20637 0.01484 6 3 C 1S 0.45892 -0.28287 0.30679 -0.28531 -0.17820 7 1PX 0.07602 0.01316 0.08154 0.13941 0.01451 8 1PY -0.06892 0.05869 0.18678 0.21641 -0.10332 9 1PZ 0.05339 -0.01551 0.06735 0.15871 -0.01349 10 4 H 1S 0.13022 -0.09534 0.11826 -0.16015 -0.10121 11 5 C 1S 0.45891 -0.28297 -0.30674 -0.28528 0.17817 12 1PX 0.07609 0.01307 -0.08137 0.13922 -0.01460 13 1PY 0.06885 -0.05864 0.18687 -0.21657 -0.10335 14 1PZ 0.05338 -0.01552 -0.06733 0.15868 0.01346 15 6 H 1S 0.13021 -0.09538 -0.11823 -0.16014 0.10122 16 7 C 1S 0.35488 -0.07842 -0.49873 0.41038 0.02467 17 1PX -0.04349 0.10220 0.05761 0.04632 -0.15574 18 1PY 0.08991 -0.02733 -0.00601 -0.07464 0.02197 19 1PZ -0.06099 0.02355 0.06028 0.09371 -0.03701 20 8 H 1S 0.13139 -0.00523 -0.15781 0.22104 -0.03197 21 9 H 1S 0.10329 -0.01362 -0.19635 0.20637 -0.01480 22 10 H 1S 0.13138 -0.00522 0.15780 0.22104 0.03189 23 11 C 1S 0.26397 0.54669 0.11344 -0.10603 0.45352 24 1PX -0.04404 0.03336 -0.03647 -0.05958 0.02983 25 1PY -0.05567 -0.14907 0.06624 0.07590 0.25395 26 1PZ 0.01066 -0.00395 0.01186 0.05238 -0.00278 27 12 H 1S 0.08756 0.18739 0.06095 -0.01108 0.27847 28 13 H 1S 0.09485 0.17771 0.06479 -0.04145 0.26528 29 14 C 1S 0.26394 0.54669 -0.11361 -0.10604 -0.45347 30 1PX -0.04400 0.03345 0.03649 -0.05964 -0.02967 31 1PY 0.05571 0.14905 0.06615 -0.07585 0.25400 32 1PZ 0.01064 -0.00400 -0.01185 0.05238 0.00269 33 15 H 1S 0.08756 0.18739 -0.06101 -0.01108 -0.27847 34 16 H 1S 0.09483 0.17773 -0.06484 -0.04146 -0.26529 6 7 8 9 10 O O O O O Eigenvalues -- -0.68409 -0.61837 -0.58399 -0.53128 -0.51041 1 1 C 1S 0.25531 0.04417 -0.00179 0.00679 0.02781 2 1PX 0.14232 -0.01685 0.09323 0.23170 0.00158 3 1PY 0.11869 0.32586 0.10580 0.06189 0.04850 4 1PZ 0.23376 -0.15522 0.18229 0.27606 0.15084 5 2 H 1S 0.18522 0.25475 0.06523 0.04911 0.02950 6 3 C 1S -0.31558 0.00662 0.01781 -0.02414 -0.01776 7 1PX 0.05886 -0.13682 -0.22143 -0.16021 -0.15063 8 1PY -0.16471 0.29733 -0.06244 -0.30072 0.04745 9 1PZ 0.10201 -0.24482 -0.12931 -0.14894 -0.06587 10 4 H 1S -0.25887 0.26266 0.13512 0.02460 0.10875 11 5 C 1S 0.31561 0.00667 0.01772 -0.02413 -0.01788 12 1PX -0.05918 -0.13718 -0.22139 -0.15992 -0.15088 13 1PY -0.16456 -0.29721 0.06271 0.30088 -0.04730 14 1PZ -0.10192 -0.24480 -0.12924 -0.14891 -0.06614 15 6 H 1S 0.25886 0.26268 0.13507 0.02462 0.10894 16 7 C 1S -0.25532 0.04413 -0.00172 0.00680 0.02776 17 1PX -0.14227 -0.01722 0.09317 0.23172 0.00173 18 1PY 0.11887 -0.32580 -0.10593 -0.06210 -0.04927 19 1PZ -0.23360 -0.15528 0.18239 0.27600 0.15058 20 8 H 1S -0.23657 -0.16220 0.13231 0.23363 0.11640 21 9 H 1S -0.18526 0.25471 0.06527 0.04909 0.03013 22 10 H 1S 0.23666 -0.16214 0.13220 0.23363 0.11676 23 11 C 1S -0.14455 0.00969 -0.00274 -0.01544 0.01363 24 1PX -0.03254 0.01296 0.18921 -0.11696 -0.11608 25 1PY -0.07667 0.09264 0.04915 0.19384 -0.54322 26 1PZ 0.04409 -0.12877 0.39716 -0.23786 -0.04075 27 12 H 1S -0.07140 -0.01972 0.28835 -0.09179 -0.27854 28 13 H 1S -0.11438 0.11984 -0.24038 0.23082 -0.17361 29 14 C 1S 0.14457 0.00979 -0.00279 -0.01549 0.01359 30 1PX 0.03261 0.01295 0.18908 -0.11706 -0.11579 31 1PY -0.07666 -0.09273 -0.04911 -0.19382 0.54328 32 1PZ -0.04395 -0.12879 0.39723 -0.23781 -0.04095 33 15 H 1S 0.07148 -0.01969 0.28832 -0.09184 -0.27857 34 16 H 1S 0.11430 0.11993 -0.24041 0.23078 -0.17362 11 12 13 14 15 O O O O O Eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43860 -0.42476 1 1 C 1S -0.03827 0.01080 -0.04790 0.00891 0.01058 2 1PX 0.08434 0.30758 0.10631 -0.07102 -0.09030 3 1PY 0.45967 0.03168 0.00011 0.31730 0.04397 4 1PZ -0.11614 -0.21568 0.29793 -0.04892 -0.22247 5 2 H 1S 0.37412 0.08493 -0.05677 0.30276 0.06747 6 3 C 1S -0.05075 -0.02389 0.06513 0.03587 -0.01775 7 1PX -0.13923 0.28780 -0.24240 -0.03448 0.13591 8 1PY 0.01479 -0.16844 0.01704 -0.35551 0.00998 9 1PZ -0.20212 -0.28755 -0.19382 0.19385 0.12330 10 4 H 1S 0.14986 -0.04523 0.28621 -0.24251 -0.16405 11 5 C 1S 0.05068 -0.02388 -0.06508 0.03594 0.01768 12 1PX 0.13940 0.28783 0.24262 -0.03445 -0.13570 13 1PY 0.01465 0.16808 0.01720 0.35557 0.00962 14 1PZ 0.20162 -0.28778 0.19380 0.19346 -0.12376 15 6 H 1S -0.14967 -0.04516 -0.28648 -0.24197 0.16445 16 7 C 1S 0.03831 0.01071 0.04794 0.00887 -0.01055 17 1PX -0.08353 0.30747 -0.10641 -0.07104 0.09081 18 1PY 0.45972 -0.03253 -0.00006 -0.31701 0.04444 19 1PZ 0.11620 -0.21605 -0.29793 -0.04821 0.22236 20 8 H 1S 0.19277 -0.09798 -0.23027 -0.18305 0.19729 21 9 H 1S -0.37406 0.08537 0.05706 0.30248 -0.06795 22 10 H 1S -0.19264 -0.09762 0.23014 -0.18369 -0.19705 23 11 C 1S -0.02214 -0.00921 0.00013 0.00237 -0.00018 24 1PX -0.00049 -0.30220 0.11064 0.15828 0.14395 25 1PY -0.00099 -0.03973 -0.00119 -0.11482 0.00033 26 1PZ -0.04184 0.19498 0.24077 -0.04239 0.35224 27 12 H 1S -0.03468 -0.02829 0.21526 -0.01046 0.30973 28 13 H 1S 0.02774 -0.11209 -0.20491 -0.03902 -0.30819 29 14 C 1S 0.02213 -0.00918 -0.00015 0.00239 0.00015 30 1PX -0.00010 -0.30204 -0.11018 0.15822 -0.14438 31 1PY -0.00006 0.03992 -0.00106 0.11472 0.00023 32 1PZ 0.04200 0.19508 -0.24088 -0.04273 -0.35208 33 15 H 1S 0.03418 -0.02803 -0.21524 -0.01077 -0.30981 34 16 H 1S -0.02815 -0.11225 0.20484 -0.03870 0.30812 16 17 18 19 20 O O V V V Eigenvalues -- -0.32500 -0.32393 0.02315 0.03377 0.10686 1 1 C 1S 0.03614 0.05498 0.08902 0.00686 -0.04339 2 1PX 0.00474 0.46694 0.48318 -0.02816 -0.35837 3 1PY -0.02405 -0.16180 -0.15356 -0.00222 0.12611 4 1PZ 0.04822 -0.25084 -0.27133 -0.01040 0.15409 5 2 H 1S -0.00849 -0.05619 -0.01641 0.00351 -0.04577 6 3 C 1S -0.00633 -0.00402 -0.00905 -0.01858 -0.06639 7 1PX 0.34743 0.19783 -0.21349 0.35776 0.29220 8 1PY -0.02616 -0.04193 0.03409 -0.00816 0.02438 9 1PZ -0.29521 -0.25361 0.19119 -0.29710 -0.28566 10 4 H 1S 0.00253 0.06713 0.04742 0.01032 0.00239 11 5 C 1S -0.00634 0.00390 -0.00912 0.01853 0.06631 12 1PX 0.35055 -0.19192 -0.21290 -0.35794 -0.29200 13 1PY 0.02648 -0.04122 -0.03384 -0.00780 0.02476 14 1PZ -0.29968 0.24867 0.19082 0.29757 0.28586 15 6 H 1S 0.00379 -0.06705 0.04743 -0.01011 -0.00218 16 7 C 1S 0.03702 -0.05436 0.08905 -0.00675 0.04335 17 1PX 0.01278 -0.46693 0.48323 0.02899 0.35843 18 1PY 0.02677 -0.16095 0.15310 -0.00200 0.12571 19 1PZ 0.04410 0.25179 -0.27151 0.00996 -0.15408 20 8 H 1S 0.11328 0.00146 -0.02851 -0.10598 -0.03950 21 9 H 1S -0.00950 0.05608 -0.01643 -0.00345 0.04579 22 10 H 1S 0.11317 0.00045 -0.02869 0.10588 0.03948 23 11 C 1S -0.06606 -0.01862 -0.03252 -0.09672 0.07855 24 1PX 0.47354 -0.22810 0.23575 0.46155 -0.35314 25 1PY -0.10814 -0.01611 -0.03428 -0.06717 0.04614 26 1PZ -0.18263 0.10819 -0.09774 -0.18801 0.14489 27 12 H 1S -0.00072 -0.06701 -0.06465 0.07379 -0.01111 28 13 H 1S -0.01749 -0.09142 -0.05605 0.05780 -0.01792 29 14 C 1S -0.06636 0.01749 -0.03269 0.09664 -0.07855 30 1PX 0.46979 0.23617 0.23661 -0.46128 0.35322 31 1PY 0.10808 -0.01441 0.03424 -0.06679 0.04590 32 1PZ -0.18059 -0.11124 -0.09798 0.18768 -0.14463 33 15 H 1S -0.00177 0.06690 -0.06443 -0.07377 0.01100 34 16 H 1S -0.01913 0.09115 -0.05599 -0.05800 0.01807 21 22 23 24 25 V V V V V Eigenvalues -- 0.15321 0.15511 0.16103 0.16359 0.16855 1 1 C 1S 0.01822 -0.00176 -0.02446 -0.32145 -0.03997 2 1PX 0.05729 -0.01037 -0.05608 0.03731 -0.01423 3 1PY -0.16284 0.01022 -0.33195 -0.05030 0.01940 4 1PZ 0.27166 -0.02124 0.19420 -0.01998 -0.00538 5 2 H 1S 0.16636 -0.01040 0.35292 0.29143 0.02456 6 3 C 1S -0.13922 0.01696 0.02061 0.35081 0.03576 7 1PX 0.19574 -0.01651 0.11472 -0.01264 0.00400 8 1PY -0.10171 0.01080 -0.31478 -0.03140 0.02680 9 1PZ 0.18989 -0.02504 0.04669 -0.05523 -0.02548 10 4 H 1S 0.40797 -0.04787 0.21976 -0.31861 -0.05279 11 5 C 1S -0.13928 0.01691 -0.02044 -0.35076 -0.03581 12 1PX 0.19598 -0.01649 -0.11523 0.01273 -0.00394 13 1PY 0.10124 -0.01074 -0.31482 -0.03149 0.02688 14 1PZ 0.18958 -0.02506 -0.04678 0.05529 0.02542 15 6 H 1S 0.40778 -0.04779 -0.22015 0.31863 0.05285 16 7 C 1S 0.01824 -0.00172 0.02419 0.32113 0.04015 17 1PX 0.05743 -0.01048 0.05563 -0.03734 0.01418 18 1PY 0.16242 -0.01018 -0.33204 -0.05016 0.01930 19 1PZ 0.27145 -0.02114 -0.19454 0.01993 0.00548 20 8 H 1S -0.30556 0.02299 0.23934 -0.25902 -0.05383 21 9 H 1S 0.16599 -0.01039 -0.35279 -0.29111 -0.02475 22 10 H 1S -0.30586 0.02309 -0.23886 0.25926 0.05366 23 11 C 1S 0.00507 0.01771 0.04371 -0.03215 0.40163 24 1PX 0.02200 0.17676 -0.00267 -0.07404 0.16228 25 1PY 0.00850 0.01784 -0.02368 -0.02307 0.09081 26 1PZ 0.03897 0.42170 0.00623 0.02337 -0.03748 27 12 H 1S -0.04031 -0.39666 -0.02220 0.04702 -0.39680 28 13 H 1S 0.03133 0.35793 -0.01732 0.04362 -0.36682 29 14 C 1S 0.00511 0.01803 -0.04377 0.03208 -0.40130 30 1PX 0.02197 0.17646 0.00265 0.07396 -0.16206 31 1PY -0.00857 -0.01792 -0.02363 -0.02307 0.09061 32 1PZ 0.03898 0.42173 -0.00614 -0.02341 0.03764 33 15 H 1S -0.04035 -0.39690 0.02220 -0.04686 0.39621 34 16 H 1S 0.03126 0.35759 0.01744 -0.04362 0.36668 26 27 28 29 30 V V V V V Eigenvalues -- 0.16979 0.18787 0.18947 0.19150 0.20523 1 1 C 1S -0.39886 0.00787 0.11673 -0.13288 0.01005 2 1PX 0.00623 0.09190 -0.08692 -0.17088 -0.00724 3 1PY -0.13812 0.16769 -0.39688 -0.10555 0.00925 4 1PZ -0.10824 -0.02848 0.03589 -0.34367 -0.00412 5 2 H 1S 0.40667 -0.15193 0.23966 0.14982 -0.01301 6 3 C 1S 0.05323 0.00642 -0.04472 -0.29264 0.02303 7 1PX 0.09255 0.06546 -0.21928 -0.02321 -0.00642 8 1PY 0.08171 -0.00764 -0.00044 0.00331 -0.05690 9 1PZ 0.12221 0.10843 -0.24290 0.11348 -0.00234 10 4 H 1S 0.04692 0.08863 -0.20513 0.25495 0.00311 11 5 C 1S 0.05350 0.00607 -0.04470 0.29257 -0.02524 12 1PX 0.09258 0.06549 -0.21935 0.02319 0.00575 13 1PY -0.08152 0.00765 0.00078 0.00336 -0.05485 14 1PZ 0.12213 0.10848 -0.24265 -0.11335 0.00212 15 6 H 1S 0.04684 0.08895 -0.20501 -0.25479 -0.00131 16 7 C 1S -0.39909 0.00773 0.11668 0.13293 -0.00918 17 1PX 0.00629 0.09146 -0.08646 0.17094 0.00544 18 1PY 0.13838 -0.16761 0.39699 -0.10583 0.00972 19 1PZ -0.10814 -0.02891 0.03588 0.34354 0.00172 20 8 H 1S 0.32012 0.03256 -0.18953 -0.36544 -0.00078 21 9 H 1S 0.40711 -0.15174 0.23971 -0.14996 0.01273 22 10 H 1S 0.32009 0.03213 -0.18956 0.36547 0.00199 23 11 C 1S -0.03904 -0.30654 -0.13477 0.02125 -0.05715 24 1PX -0.02695 -0.05646 -0.00991 -0.03372 -0.17756 25 1PY -0.02781 -0.28636 -0.12016 -0.04283 0.17997 26 1PZ 0.01191 0.05043 0.00733 -0.00565 -0.47598 27 12 H 1S 0.03793 0.31766 0.14463 0.01849 0.27906 28 13 H 1S 0.04575 0.36272 0.14770 -0.00978 -0.35226 29 14 C 1S -0.03927 -0.30691 -0.13498 -0.02164 0.05706 30 1PX -0.02706 -0.05654 -0.00988 0.03363 0.17761 31 1PY 0.02793 0.28636 0.12012 -0.04247 0.18007 32 1PZ 0.01196 0.05027 0.00729 0.00573 0.47610 33 15 H 1S 0.03815 0.31802 0.14479 -0.01808 -0.27906 34 16 H 1S 0.04602 0.36293 0.14784 0.01023 0.35244 31 32 33 34 V V V V Eigenvalues -- 0.20547 0.20737 0.21907 0.22257 1 1 C 1S -0.11861 -0.03008 -0.15997 -0.16429 2 1PX 0.26512 -0.00939 0.14592 0.15151 3 1PY 0.06994 -0.00738 -0.10786 0.30670 4 1PZ 0.34342 -0.01739 0.19867 0.07479 5 2 H 1S 0.03383 0.01768 0.17010 -0.10972 6 3 C 1S 0.31651 0.00502 -0.15567 0.16568 7 1PX 0.08747 0.03350 0.15369 0.32081 8 1PY 0.29349 -0.03807 0.54862 -0.13363 9 1PZ 0.03274 0.02537 0.11568 0.35411 10 4 H 1S -0.25461 0.03688 0.02591 0.23031 11 5 C 1S 0.31644 -0.00457 0.15563 -0.16572 12 1PX 0.08716 -0.03343 -0.15318 -0.32111 13 1PY -0.29382 -0.03845 0.54883 -0.13326 14 1PZ 0.03272 -0.02532 -0.11568 -0.35410 15 6 H 1S -0.25466 -0.03725 -0.02590 -0.23034 16 7 C 1S -0.11867 0.02992 0.16003 0.16435 17 1PX 0.26518 0.00976 -0.14614 -0.15127 18 1PY -0.07012 -0.00746 -0.10773 0.30696 19 1PZ 0.34337 0.01789 -0.19870 -0.07478 20 8 H 1S -0.17785 -0.03640 0.07807 -0.09018 21 9 H 1S 0.03393 -0.01762 -0.17016 0.10976 22 10 H 1S -0.17783 0.03611 -0.07804 0.09016 23 11 C 1S 0.00158 -0.27428 -0.01644 0.03006 24 1PX -0.00712 0.08185 -0.02420 -0.02257 25 1PY -0.00137 0.60991 0.02922 -0.04413 26 1PZ -0.00785 0.12587 -0.03577 0.00857 27 12 H 1S 0.00162 -0.14653 0.02192 -0.00377 28 13 H 1S -0.00391 0.03336 -0.02349 0.00034 29 14 C 1S 0.00155 0.27420 0.01647 -0.03006 30 1PX -0.00573 -0.08152 0.02420 0.02255 31 1PY 0.00176 0.61000 0.02918 -0.04415 32 1PZ -0.00434 -0.12607 0.03577 -0.00856 33 15 H 1S -0.00052 0.14664 -0.02195 0.00378 34 16 H 1S -0.00138 -0.03327 0.02347 -0.00035 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.25239 2 1PX 0.03858 0.93854 3 1PY 0.03127 -0.00812 0.98842 4 1PZ 0.03111 -0.00414 -0.02186 0.98979 5 2 H 1S 0.53778 0.06405 0.80850 -0.11947 0.89762 6 3 C 1S 0.28522 -0.32823 -0.24877 -0.26807 -0.04425 7 1PX 0.34438 0.17989 -0.34945 -0.49500 -0.05452 8 1PY 0.23284 -0.31159 -0.05700 -0.19397 -0.02889 9 1PZ 0.24833 -0.60275 -0.14963 0.06826 -0.02986 10 4 H 1S -0.04431 0.04865 0.03839 0.03947 -0.03341 11 5 C 1S -0.01570 0.02355 0.01777 0.00640 0.05384 12 1PX 0.00673 -0.00864 -0.01870 0.00842 -0.00278 13 1PY -0.03248 0.04137 0.02122 0.02661 0.07765 14 1PZ -0.00988 0.02723 -0.00832 -0.01405 0.01059 15 6 H 1S 0.04428 -0.07063 -0.02991 -0.02542 -0.02783 16 7 C 1S -0.03318 -0.04149 0.02793 0.02006 0.01416 17 1PX -0.04149 -0.23117 0.07242 0.12699 0.02222 18 1PY -0.02788 -0.07220 0.02738 0.04683 0.01216 19 1PZ 0.02006 0.12706 -0.04698 -0.10820 -0.00200 20 8 H 1S 0.00816 0.00373 -0.01788 -0.00547 -0.00017 21 9 H 1S 0.01416 0.02222 -0.01219 -0.00201 0.00158 22 10 H 1S 0.53841 0.22540 -0.29539 0.72220 -0.09306 23 11 C 1S 0.02783 0.13034 -0.05441 -0.07050 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5 C 1S 1.21558 12 1PX -0.05061 0.98463 13 1PY -0.03351 0.02900 0.94097 14 1PZ -0.02506 -0.03419 0.00665 1.02394 15 6 H 1S 0.55219 -0.42055 -0.37913 -0.56869 0.87854 16 7 C 1S 0.28524 0.34418 -0.23321 0.24825 -0.04431 17 1PX -0.32800 0.18031 0.31136 -0.60270 0.04860 18 1PY 0.24913 0.34922 -0.05770 0.15016 -0.03845 19 1PZ -0.26802 -0.49482 0.19443 0.06859 0.03948 20 8 H 1S -0.03279 -0.06438 0.03533 -0.02877 0.09741 21 9 H 1S -0.04425 -0.05448 0.02894 -0.02985 -0.03341 22 10 H 1S -0.01800 0.04985 -0.01905 -0.04629 0.00305 23 11 C 1S -0.00652 -0.04098 -0.00631 0.03044 0.00330 24 1PX 0.01250 0.22077 0.02480 -0.17240 -0.00509 25 1PY -0.00056 -0.03115 -0.00590 0.02669 0.00040 26 1PZ -0.00533 -0.08795 -0.01255 0.06775 0.00270 27 12 H 1S 0.00126 0.01706 0.00349 -0.01470 0.00343 28 13 H 1S 0.00151 0.00784 0.00015 -0.00666 0.00368 29 14 C 1S -0.00313 -0.01368 -0.00062 0.01343 0.00524 30 1PX 0.00992 -0.00661 -0.00876 0.02188 -0.03133 31 1PY 0.00354 0.02318 0.00331 -0.01627 -0.00238 32 1PZ 0.00012 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-0.04193 0.09914 0.53834 0.39777 34 16 H 1S -0.00693 0.09911 -0.04280 0.53978 -0.12814 31 32 33 34 31 1PY 0.95243 32 1PZ 0.00144 1.01237 33 15 H 1S -0.39165 0.59396 0.89539 34 16 H 1S -0.39267 -0.70300 -0.09451 0.89199 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.25239 2 1PX 0.00000 0.93854 3 1PY 0.00000 0.00000 0.98842 4 1PZ 0.00000 0.00000 0.00000 0.98979 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.89762 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.21559 7 1PX 0.00000 0.98460 8 1PY 0.00000 0.00000 0.94103 9 1PZ 0.00000 0.00000 0.00000 1.02389 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.87854 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.21558 12 1PX 0.00000 0.98463 13 1PY 0.00000 0.00000 0.94097 14 1PZ 0.00000 0.00000 0.00000 1.02394 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.87854 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.25239 17 1PX 0.00000 0.93858 18 1PY 0.00000 0.00000 0.98839 19 1PZ 0.00000 0.00000 0.00000 0.98981 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.89007 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.89761 22 10 H 1S 0.00000 0.89007 23 11 C 1S 0.00000 0.00000 1.25009 24 1PX 0.00000 0.00000 0.00000 0.99723 25 1PY 0.00000 0.00000 0.00000 0.00000 0.95244 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.01237 27 12 H 1S 0.00000 0.89537 28 13 H 1S 0.00000 0.00000 0.89199 29 14 C 1S 0.00000 0.00000 0.00000 1.25008 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99727 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.95243 32 1PZ 0.00000 1.01237 33 15 H 1S 0.00000 0.00000 0.89539 34 16 H 1S 0.00000 0.00000 0.00000 0.89199 Gross orbital populations: 1 1 1 C 1S 1.25239 2 1PX 0.93854 3 1PY 0.98842 4 1PZ 0.98979 5 2 H 1S 0.89762 6 3 C 1S 1.21559 7 1PX 0.98460 8 1PY 0.94103 9 1PZ 1.02389 10 4 H 1S 0.87854 11 5 C 1S 1.21558 12 1PX 0.98463 13 1PY 0.94097 14 1PZ 1.02394 15 6 H 1S 0.87854 16 7 C 1S 1.25239 17 1PX 0.93858 18 1PY 0.98839 19 1PZ 0.98981 20 8 H 1S 0.89007 21 9 H 1S 0.89761 22 10 H 1S 0.89007 23 11 C 1S 1.25009 24 1PX 0.99723 25 1PY 0.95244 26 1PZ 1.01237 27 12 H 1S 0.89537 28 13 H 1S 0.89199 29 14 C 1S 1.25008 30 1PX 0.99727 31 1PY 0.95243 32 1PZ 1.01237 33 15 H 1S 0.89539 34 16 H 1S 0.89199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169145 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.897616 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165114 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165112 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878535 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169170 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890067 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897608 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212133 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895366 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891994 0.000000 0.000000 0.000000 14 C 0.000000 4.212155 0.000000 0.000000 15 H 0.000000 0.000000 0.895387 0.000000 16 H 0.000000 0.000000 0.000000 0.891989 Mulliken atomic charges: 1 1 C -0.169145 2 H 0.102384 3 C -0.165114 4 H 0.121462 5 C -0.165112 6 H 0.121465 7 C -0.169170 8 H 0.109933 9 H 0.102392 10 H 0.109929 11 C -0.212133 12 H 0.104634 13 H 0.108006 14 C -0.212155 15 H 0.104613 16 H 0.108011 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043168 3 C -0.043651 5 C -0.043647 7 C 0.043154 11 C 0.000506 14 C 0.000469 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5459 Y= 0.0001 Z= 0.1266 Tot= 0.5604 N-N= 1.421973981090D+02 E-N=-2.403626927446D+02 KE=-2.140076617106D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.364715 -1.261637 2 O -1.170818 -1.078564 3 O -1.105520 -1.020851 4 O -0.891385 -0.835268 5 O -0.809262 -0.780115 6 O -0.684092 -0.665231 7 O -0.618369 -0.591933 8 O -0.583995 -0.562627 9 O -0.531282 -0.480858 10 O -0.510408 -0.470237 11 O -0.497314 -0.486404 12 O -0.468896 -0.442223 13 O -0.455678 -0.463427 14 O -0.438598 -0.435598 15 O -0.424756 -0.446485 16 O -0.324995 -0.336101 17 O -0.323931 -0.342823 18 V 0.023147 -0.237151 19 V 0.033774 -0.234110 20 V 0.106858 -0.192974 21 V 0.153208 -0.254723 22 V 0.155115 -0.251536 23 V 0.161031 -0.223762 24 V 0.163592 -0.269524 25 V 0.168554 -0.269035 26 V 0.169789 -0.255414 27 V 0.187869 -0.231567 28 V 0.189468 -0.193576 29 V 0.191496 -0.216996 30 V 0.205232 -0.191993 31 V 0.205466 -0.160578 32 V 0.207367 -0.129297 33 V 0.219074 -0.117730 34 V 0.222571 -0.139073 Total kinetic energy from orbitals=-2.140076617106D+01 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 -0.000048456 -0.000012090 0.000005306 2 1 -0.000008039 -0.000000797 -0.000003532 3 6 0.000036962 -0.000039668 0.000021064 4 1 -0.000006532 -0.000008725 0.000002938 5 6 0.000017263 0.000052475 0.000020532 6 1 0.000011695 0.000004648 -0.000010662 7 6 -0.000044229 0.000018788 0.000022112 8 1 -0.000002086 -0.000002938 -0.000010979 9 1 0.000000973 -0.000002622 -0.000004210 10 1 0.000008243 -0.000005674 -0.000016809 11 6 0.000029504 0.000009887 -0.000025728 12 1 -0.000016159 0.000001903 -0.000000423 13 1 0.000010263 -0.000010973 0.000019376 14 6 0.000025030 0.000012717 -0.000014932 15 1 0.000001262 -0.000004900 0.000010076 16 1 -0.000015697 -0.000012031 -0.000014129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052475 RMS 0.000019051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063427 RMS 0.000007288 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01796 0.02290 0.02560 0.02962 0.03554 Eigenvalues --- 0.03703 0.03932 0.04283 0.04448 0.04874 Eigenvalues --- 0.04966 0.05327 0.05551 0.05664 0.06063 Eigenvalues --- 0.06230 0.06368 0.06944 0.07576 0.08368 Eigenvalues --- 0.09331 0.09905 0.10236 0.12236 0.12933 Eigenvalues --- 0.13266 0.13345 0.16727 0.24936 0.25005 Eigenvalues --- 0.27771 0.28109 0.28425 0.28811 0.29349 Eigenvalues --- 0.29434 0.33479 0.33480 0.35952 0.37504 Eigenvalues --- 0.41998 0.47516 RFO step: Lambda=-4.50464753D-08 EMin= 1.79598171D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R2 2.61134 -0.00003 0.00000 -0.00009 -0.00009 2.61125 R3 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08014 R4 4.00488 0.00001 0.00000 0.00014 0.00014 4.00502 R5 4.51816 0.00000 0.00000 0.00002 0.00002 4.51818 R6 4.53920 0.00000 0.00000 0.00012 0.00012 4.53931 R7 4.86862 0.00000 0.00000 0.00014 0.00014 4.86876 R8 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08217 R9 2.64102 -0.00006 0.00000 -0.00016 -0.00016 2.64086 R10 5.12369 -0.00001 0.00000 0.00000 0.00000 5.12370 R11 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 R12 2.61131 -0.00002 0.00000 -0.00006 -0.00006 2.61125 R13 5.12436 -0.00001 0.00000 -0.00003 -0.00003 5.12433 R14 2.08018 -0.00001 0.00000 -0.00003 -0.00003 2.08015 R15 2.07657 0.00000 0.00000 0.00001 0.00001 2.07658 R16 4.00521 0.00001 0.00000 0.00016 0.00016 4.00537 R17 4.51841 0.00001 0.00000 0.00010 0.00010 4.51851 R18 4.53952 0.00001 0.00000 0.00012 0.00012 4.53964 R19 4.47592 0.00000 0.00000 0.00013 0.00013 4.47604 R20 4.86938 0.00000 0.00000 0.00008 0.00008 4.86946 R21 4.47669 0.00000 0.00000 -0.00002 -0.00002 4.47667 R22 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 R23 2.07808 -0.00002 0.00000 -0.00006 -0.00006 2.07802 R24 2.61324 0.00000 0.00000 0.00001 0.00001 2.61325 R25 2.07908 0.00001 0.00000 0.00003 0.00003 2.07911 R26 2.07795 0.00001 0.00000 0.00005 0.00005 2.07800 A1 2.09445 0.00000 0.00000 -0.00002 -0.00002 2.09443 A2 2.00258 0.00000 0.00000 0.00006 0.00006 2.00264 A3 1.54155 0.00000 0.00000 0.00002 0.00002 1.54157 A4 1.47872 0.00000 0.00000 0.00001 0.00001 1.47873 A5 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A6 2.20893 0.00000 0.00000 -0.00004 -0.00004 2.20889 A7 1.56546 0.00001 0.00000 -0.00002 -0.00002 1.56544 A8 1.26915 0.00000 0.00000 -0.00005 -0.00005 1.26910 A9 2.01532 -0.00001 0.00000 -0.00010 -0.00010 2.01523 A10 0.79627 -0.00001 0.00000 -0.00003 -0.00003 0.79624 A11 2.08815 0.00000 0.00000 0.00005 0.00005 2.08819 A12 2.11507 0.00001 0.00000 0.00002 0.00002 2.11509 A13 2.06637 -0.00001 0.00000 -0.00005 -0.00005 2.06632 A14 2.14551 0.00000 0.00000 0.00003 0.00003 2.14554 A15 1.56820 0.00001 0.00000 0.00001 0.00001 1.56821 A16 2.06636 0.00000 0.00000 -0.00005 -0.00005 2.06631 A17 2.11506 0.00001 0.00000 0.00002 0.00002 2.11508 A18 1.56797 0.00001 0.00000 0.00002 0.00002 1.56800 A19 2.08823 0.00000 0.00000 0.00003 0.00003 2.08826 A20 2.14622 -0.00001 0.00000 -0.00009 -0.00009 2.14612 A21 2.11614 0.00000 0.00000 0.00003 0.00003 2.11616 A22 2.09443 0.00000 0.00000 -0.00001 -0.00001 2.09442 A23 2.20905 0.00000 0.00000 -0.00007 -0.00007 2.20898 A24 1.56599 0.00000 0.00000 -0.00007 -0.00007 1.56592 A25 2.00263 0.00000 0.00000 0.00003 0.00003 2.00266 A26 1.26841 0.00000 0.00000 0.00000 0.00000 1.26841 A27 2.01462 0.00000 0.00000 0.00000 0.00000 2.01462 A28 1.54205 0.00000 0.00000 -0.00002 -0.00002 1.54203 A29 1.47881 -0.00001 0.00000 -0.00004 -0.00004 1.47876 A30 0.79617 0.00000 0.00000 0.00000 0.00000 0.79617 A31 1.91890 -0.00001 0.00000 -0.00004 -0.00004 1.91886 A32 0.83728 -0.00001 0.00000 -0.00003 -0.00003 0.83724 A33 0.76355 0.00000 0.00000 0.00000 0.00000 0.76354 A34 1.37951 0.00000 0.00000 -0.00004 -0.00004 1.37948 A35 1.32933 0.00000 0.00000 0.00001 0.00001 1.32933 A36 2.34804 -0.00001 0.00000 -0.00006 -0.00006 2.34799 A37 0.87199 -0.00001 0.00000 -0.00002 -0.00002 0.87196 A38 2.09774 -0.00001 0.00000 -0.00006 -0.00006 2.09767 A39 1.41645 0.00001 0.00000 0.00002 0.00002 1.41647 A40 1.57365 -0.00001 0.00000 -0.00002 -0.00002 1.57363 A41 1.28728 0.00000 0.00000 -0.00003 -0.00003 1.28726 A42 2.05695 0.00000 0.00000 0.00001 0.00001 2.05696 A43 1.72156 -0.00001 0.00000 -0.00005 -0.00005 1.72152 A44 2.01202 0.00000 0.00000 -0.00002 -0.00002 2.01200 A45 2.09423 0.00001 0.00000 0.00004 0.00004 2.09427 A46 2.09456 0.00000 0.00000 0.00002 0.00002 2.09458 A47 0.87194 0.00000 0.00000 -0.00002 -0.00002 0.87193 A48 0.83714 0.00000 0.00000 -0.00002 -0.00002 0.83712 A49 1.57337 -0.00001 0.00000 -0.00001 -0.00001 1.57336 A50 2.09759 0.00000 0.00000 -0.00003 -0.00003 2.09755 A51 1.41689 0.00000 0.00000 -0.00004 -0.00004 1.41685 A52 1.91881 -0.00001 0.00000 -0.00003 -0.00003 1.91878 A53 0.76353 0.00000 0.00000 -0.00001 -0.00001 0.76351 A54 1.72171 0.00000 0.00000 -0.00002 -0.00002 1.72169 A55 1.28700 0.00000 0.00000 -0.00002 -0.00002 1.28698 A56 2.05701 0.00000 0.00000 -0.00005 -0.00005 2.05697 A57 2.34783 -0.00001 0.00000 -0.00003 -0.00003 2.34780 A58 1.37976 0.00000 0.00000 -0.00001 -0.00001 1.37975 A59 1.32922 0.00000 0.00000 -0.00003 -0.00003 1.32920 A60 2.09428 0.00000 0.00000 -0.00001 -0.00001 2.09428 A61 2.09458 0.00000 0.00000 0.00002 0.00002 2.09460 A62 2.01196 0.00000 0.00000 0.00002 0.00002 2.01198 D1 -0.01116 0.00000 0.00000 -0.00005 -0.00005 -0.01121 D2 2.95119 0.00000 0.00000 0.00003 0.00003 2.95122 D3 2.71658 0.00000 0.00000 0.00008 0.00008 2.71666 D4 -0.60425 0.00001 0.00000 0.00015 0.00015 -0.60410 D5 -1.97847 0.00000 0.00000 -0.00001 -0.00001 -1.97848 D6 0.98388 0.00001 0.00000 0.00006 0.00006 0.98394 D7 -1.47248 0.00000 0.00000 -0.00005 -0.00005 -1.47253 D8 1.48987 0.00000 0.00000 0.00002 0.00002 1.48989 D9 -2.96515 0.00000 0.00000 0.00006 0.00006 -2.96509 D10 -0.00026 0.00000 0.00000 0.00005 0.00005 -0.00021 D11 -0.72932 0.00000 0.00000 -0.00006 -0.00006 -0.72938 D12 -0.00062 0.00001 0.00000 0.00015 0.00015 -0.00048 D13 2.96426 0.00001 0.00000 0.00013 0.00013 2.96440 D14 2.23520 0.00000 0.00000 0.00003 0.00003 2.23523 D15 -2.23575 0.00000 0.00000 0.00012 0.00012 -2.23563 D16 0.72914 0.00001 0.00000 0.00011 0.00011 0.72924 D17 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D18 1.31393 0.00000 0.00000 0.00005 0.00005 1.31398 D19 2.34615 0.00000 0.00000 0.00007 0.00007 2.34622 D20 1.92248 0.00000 0.00000 0.00003 0.00003 1.92251 D21 -0.07021 0.00000 0.00000 0.00005 0.00005 -0.07016 D22 -2.17122 0.00000 0.00000 0.00003 0.00003 -2.17119 D23 -2.79817 0.00000 0.00000 0.00001 0.00001 -2.79816 D24 -1.76596 0.00000 0.00000 0.00003 0.00003 -1.76593 D25 -2.18963 0.00000 0.00000 -0.00001 -0.00001 -2.18964 D26 2.10087 0.00000 0.00000 0.00001 0.00001 2.10088 D27 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00015 D28 0.60419 -0.00001 0.00000 -0.00014 -0.00014 0.60406 D29 -2.95116 0.00000 0.00000 0.00000 0.00000 -2.95117 D30 -0.98298 -0.00001 0.00000 -0.00011 -0.00011 -0.98309 D31 -1.48943 -0.00001 0.00000 -0.00009 -0.00009 -1.48953 D32 -2.71629 0.00000 0.00000 -0.00016 -0.00016 -2.71644 D33 0.01154 0.00000 0.00000 -0.00002 -0.00002 0.01152 D34 1.97973 0.00000 0.00000 -0.00013 -0.00013 1.97960 D35 1.47327 -0.00001 0.00000 -0.00011 -0.00011 1.47316 D36 1.76611 0.00000 0.00000 -0.00003 -0.00003 1.76608 D37 2.79838 0.00000 0.00000 -0.00003 -0.00003 2.79835 D38 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00015 D39 2.18914 0.00000 0.00000 -0.00004 -0.00004 2.18910 D40 -2.10119 0.00000 0.00000 -0.00004 -0.00004 -2.10123 D41 -2.34588 0.00000 0.00000 -0.00011 -0.00011 -2.34599 D42 -1.31361 0.00000 0.00000 -0.00011 -0.00011 -1.31372 D43 2.17105 0.00000 0.00000 -0.00009 -0.00009 2.17096 D44 -1.92285 0.00000 0.00000 -0.00012 -0.00012 -1.92297 D45 0.07000 0.00000 0.00000 -0.00012 -0.00012 0.06989 D46 0.40670 0.00000 0.00000 0.00000 0.00000 0.40670 D47 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D48 -0.45605 0.00000 0.00000 0.00001 0.00001 -0.45604 D49 0.04870 0.00000 0.00000 -0.00001 -0.00001 0.04869 D50 -1.78526 0.00000 0.00000 0.00005 0.00005 -1.78521 D51 1.80104 -0.00001 0.00000 -0.00005 -0.00005 1.80098 D52 0.35872 -0.00001 0.00000 -0.00001 -0.00001 0.35872 D53 -0.04758 0.00000 0.00000 -0.00002 -0.00002 -0.04760 D54 -0.50403 0.00000 0.00000 0.00001 0.00001 -0.50402 D55 0.00072 0.00000 0.00000 -0.00001 -0.00001 0.00071 D56 -1.83324 0.00000 0.00000 0.00004 0.00004 -1.83320 D57 1.75306 -0.00001 0.00000 -0.00006 -0.00006 1.75300 D58 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D59 -0.40623 0.00000 0.00000 0.00000 0.00000 -0.40623 D60 -0.86268 0.00001 0.00000 0.00002 0.00002 -0.86266 D61 -0.35793 0.00001 0.00000 0.00000 0.00000 -0.35793 D62 -2.19189 0.00001 0.00000 0.00006 0.00006 -2.19184 D63 1.39441 0.00000 0.00000 -0.00005 -0.00005 1.39436 D64 0.86295 -0.00001 0.00000 -0.00002 -0.00002 0.86293 D65 0.45664 0.00000 0.00000 -0.00003 -0.00003 0.45662 D66 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D67 0.50494 0.00000 0.00000 -0.00002 -0.00002 0.50492 D68 -1.32902 0.00000 0.00000 0.00003 0.00003 -1.32899 D69 2.25728 -0.00001 0.00000 -0.00007 -0.00007 2.25721 D70 2.19240 -0.00001 0.00000 -0.00007 -0.00007 2.19233 D71 1.78610 0.00000 0.00000 -0.00008 -0.00008 1.78602 D72 1.32965 0.00000 0.00000 -0.00006 -0.00006 1.32959 D73 1.83440 0.00000 0.00000 -0.00008 -0.00008 1.83432 D74 0.00044 0.00000 0.00000 -0.00002 -0.00002 0.00042 D75 -2.69645 -0.00001 0.00000 -0.00013 -0.00013 -2.69657 D76 -1.39392 0.00000 0.00000 0.00000 0.00000 -1.39391 D77 -1.80022 0.00000 0.00000 -0.00001 -0.00001 -1.80023 D78 -2.25667 0.00000 0.00000 0.00002 0.00002 -2.25665 D79 -1.75192 0.00000 0.00000 0.00000 0.00000 -1.75192 D80 2.69730 0.00000 0.00000 0.00005 0.00005 2.69736 D81 0.00042 0.00000 0.00000 -0.00005 -0.00005 0.00037 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-2.252330D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3819 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1008 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1193 -DE/DX = 0.0 ! ! R5 R(1,12) 2.3909 -DE/DX = 0.0 ! ! R6 R(1,13) 2.402 -DE/DX = 0.0 ! ! R7 R(2,11) 2.5764 -DE/DX = 0.0 ! ! R8 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R9 R(3,5) 1.3976 -DE/DX = -0.0001 ! ! R10 R(3,11) 2.7113 -DE/DX = 0.0 ! ! R11 R(5,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(5,7) 1.3818 -DE/DX = 0.0 ! ! R13 R(5,14) 2.7117 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1008 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R16 R(7,14) 2.1195 -DE/DX = 0.0 ! ! R17 R(7,15) 2.391 -DE/DX = 0.0 ! ! R18 R(7,16) 2.4022 -DE/DX = 0.0 ! ! R19 R(8,14) 2.3686 -DE/DX = 0.0 ! ! R20 R(9,14) 2.5768 -DE/DX = 0.0 ! ! R21 R(10,11) 2.369 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0997 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R25 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0033 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.7392 -DE/DX = 0.0 ! ! A3 A(2,1,12) 88.3243 -DE/DX = 0.0 ! ! A4 A(2,1,13) 84.7243 -DE/DX = 0.0 ! ! A5 A(3,1,10) 121.2466 -DE/DX = 0.0 ! ! A6 A(3,1,12) 126.5622 -DE/DX = 0.0 ! ! A7 A(3,1,13) 89.6943 -DE/DX = 0.0 ! ! A8 A(10,1,12) 72.7167 -DE/DX = 0.0 ! ! A9 A(10,1,13) 115.4695 -DE/DX = 0.0 ! ! A10 A(12,1,13) 45.6231 -DE/DX = 0.0 ! ! A11 A(1,3,4) 119.6422 -DE/DX = 0.0 ! ! A12 A(1,3,5) 121.1846 -DE/DX = 0.0 ! ! A13 A(4,3,5) 118.3945 -DE/DX = 0.0 ! ! A14 A(4,3,11) 122.9287 -DE/DX = 0.0 ! ! A15 A(5,3,11) 89.8511 -DE/DX = 0.0 ! ! A16 A(3,5,6) 118.3934 -DE/DX = 0.0 ! ! A17 A(3,5,7) 121.1842 -DE/DX = 0.0 ! ! A18 A(3,5,14) 89.8383 -DE/DX = 0.0 ! ! A19 A(6,5,7) 119.6467 -DE/DX = 0.0 ! ! A20 A(6,5,14) 122.9691 -DE/DX = 0.0 ! ! A21 A(5,7,8) 121.2457 -DE/DX = 0.0 ! ! A22 A(5,7,9) 120.0023 -DE/DX = 0.0 ! ! A23 A(5,7,15) 126.5691 -DE/DX = 0.0 ! ! A24 A(5,7,16) 89.7247 -DE/DX = 0.0 ! ! A25 A(8,7,9) 114.7425 -DE/DX = 0.0 ! ! A26 A(8,7,15) 72.6745 -DE/DX = 0.0 ! ! A27 A(8,7,16) 115.4291 -DE/DX = 0.0 ! ! A28 A(9,7,15) 88.3531 -DE/DX = 0.0 ! ! A29 A(9,7,16) 84.7293 -DE/DX = 0.0 ! ! A30 A(15,7,16) 45.6171 -DE/DX = 0.0 ! ! A31 A(1,11,14) 109.9448 -DE/DX = 0.0 ! ! A32 A(2,11,3) 47.9726 -DE/DX = 0.0 ! ! A33 A(2,11,10) 43.7479 -DE/DX = 0.0 ! ! A34 A(2,11,12) 79.0403 -DE/DX = 0.0 ! ! A35 A(2,11,13) 76.1648 -DE/DX = 0.0 ! ! A36 A(2,11,14) 134.533 -DE/DX = 0.0 ! ! A37 A(3,11,10) 49.9611 -DE/DX = 0.0 ! ! A38 A(3,11,12) 120.1916 -DE/DX = 0.0 ! ! A39 A(3,11,13) 81.1566 -DE/DX = 0.0 ! ! A40 A(3,11,14) 90.1634 -DE/DX = 0.0 ! ! A41 A(10,11,12) 73.7559 -DE/DX = 0.0 ! ! A42 A(10,11,13) 117.8546 -DE/DX = 0.0 ! ! A43 A(10,11,14) 98.6383 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.2801 -DE/DX = 0.0 ! ! A45 A(12,11,14) 119.9907 -DE/DX = 0.0 ! ! A46 A(13,11,14) 120.0095 -DE/DX = 0.0 ! ! A47 A(5,14,8) 49.9587 -DE/DX = 0.0 ! ! A48 A(5,14,9) 47.9645 -DE/DX = 0.0 ! ! A49 A(5,14,11) 90.1473 -DE/DX = 0.0 ! ! A50 A(5,14,15) 120.1829 -DE/DX = 0.0 ! ! A51 A(5,14,16) 81.1819 -DE/DX = 0.0 ! ! A52 A(7,14,11) 109.94 -DE/DX = 0.0 ! ! A53 A(8,14,9) 43.7468 -DE/DX = 0.0 ! ! A54 A(8,14,11) 98.6467 -DE/DX = 0.0 ! ! A55 A(8,14,15) 73.7395 -DE/DX = 0.0 ! ! A56 A(8,14,16) 117.8582 -DE/DX = 0.0 ! ! A57 A(9,14,11) 134.5208 -DE/DX = 0.0 ! ! A58 A(9,14,15) 79.0544 -DE/DX = 0.0 ! ! A59 A(9,14,16) 76.159 -DE/DX = 0.0 ! ! A60 A(11,14,15) 119.9935 -DE/DX = 0.0 ! ! A61 A(11,14,16) 120.0108 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.2768 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.6394 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 169.0907 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 155.6488 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -34.6211 -DE/DX = 0.0 ! ! D5 D(12,1,3,4) -113.358 -DE/DX = 0.0 ! ! D6 D(12,1,3,5) 56.3722 -DE/DX = 0.0 ! ! D7 D(13,1,3,4) -84.3669 -DE/DX = 0.0 ! ! D8 D(13,1,3,5) 85.3633 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -169.8904 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.015 -DE/DX = 0.0 ! ! D11 D(1,3,5,14) -41.7872 -DE/DX = 0.0 ! ! D12 D(4,3,5,6) -0.0356 -DE/DX = 0.0 ! ! D13 D(4,3,5,7) 169.8398 -DE/DX = 0.0 ! ! D14 D(4,3,5,14) 128.0676 -DE/DX = 0.0 ! ! D15 D(11,3,5,6) -128.099 -DE/DX = 0.0 ! ! D16 D(11,3,5,7) 41.7764 -DE/DX = 0.0 ! ! D17 D(11,3,5,14) 0.0042 -DE/DX = 0.0 ! ! D18 D(4,3,11,2) 75.2828 -DE/DX = 0.0 ! ! D19 D(4,3,11,10) 134.4243 -DE/DX = 0.0 ! ! D20 D(4,3,11,12) 110.1498 -DE/DX = 0.0 ! ! D21 D(4,3,11,13) -4.0228 -DE/DX = 0.0 ! ! D22 D(4,3,11,14) -124.4019 -DE/DX = 0.0 ! ! D23 D(5,3,11,2) -160.3234 -DE/DX = 0.0 ! ! D24 D(5,3,11,10) -101.1819 -DE/DX = 0.0 ! ! D25 D(5,3,11,12) -125.4565 -DE/DX = 0.0 ! ! D26 D(5,3,11,13) 120.3709 -DE/DX = 0.0 ! ! D27 D(5,3,11,14) -0.0082 -DE/DX = 0.0 ! ! D28 D(3,5,7,8) 34.6178 -DE/DX = 0.0 ! ! D29 D(3,5,7,9) -169.0891 -DE/DX = 0.0 ! ! D30 D(3,5,7,15) -56.3204 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) -85.3382 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -155.6317 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 0.6614 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) 113.4301 -DE/DX = 0.0 ! ! D35 D(6,5,7,16) 84.4124 -DE/DX = 0.0 ! ! D36 D(3,5,14,8) 101.1908 -DE/DX = 0.0 ! ! D37 D(3,5,14,9) 160.3355 -DE/DX = 0.0 ! ! D38 D(3,5,14,11) -0.0082 -DE/DX = 0.0 ! ! D39 D(3,5,14,15) 125.4284 -DE/DX = 0.0 ! ! D40 D(3,5,14,16) -120.3893 -DE/DX = 0.0 ! ! D41 D(6,5,14,8) -134.409 -DE/DX = 0.0 ! ! D42 D(6,5,14,9) -75.2643 -DE/DX = 0.0 ! ! D43 D(6,5,14,11) 124.392 -DE/DX = 0.0 ! ! D44 D(6,5,14,15) -110.1714 -DE/DX = 0.0 ! ! D45 D(6,5,14,16) 4.0109 -DE/DX = 0.0 ! ! D46 D(1,11,14,5) 23.3023 -DE/DX = 0.0 ! ! D47 D(1,11,14,7) 0.0228 -DE/DX = 0.0 ! ! D48 D(1,11,14,8) -26.13 -DE/DX = 0.0 ! ! D49 D(1,11,14,9) 2.7902 -DE/DX = 0.0 ! ! D50 D(1,11,14,15) -102.2881 -DE/DX = 0.0 ! ! D51 D(1,11,14,16) 103.1917 -DE/DX = 0.0 ! ! D52 D(2,11,14,5) 20.5534 -DE/DX = 0.0 ! ! D53 D(2,11,14,7) -2.7261 -DE/DX = 0.0 ! ! D54 D(2,11,14,8) -28.8789 -DE/DX = 0.0 ! ! D55 D(2,11,14,9) 0.0412 -DE/DX = 0.0 ! ! D56 D(2,11,14,15) -105.037 -DE/DX = 0.0 ! ! D57 D(2,11,14,16) 100.4428 -DE/DX = 0.0 ! ! D58 D(3,11,14,5) 0.0042 -DE/DX = 0.0 ! ! D59 D(3,11,14,7) -23.2753 -DE/DX = 0.0 ! ! D60 D(3,11,14,8) -49.428 -DE/DX = 0.0 ! ! D61 D(3,11,14,9) -20.5079 -DE/DX = 0.0 ! ! D62 D(3,11,14,15) -125.5862 -DE/DX = 0.0 ! ! D63 D(3,11,14,16) 79.8937 -DE/DX = 0.0 ! ! D64 D(10,11,14,5) 49.4432 -DE/DX = 0.0 ! ! D65 D(10,11,14,7) 26.1637 -DE/DX = 0.0 ! ! D66 D(10,11,14,8) 0.0109 -DE/DX = 0.0 ! ! D67 D(10,11,14,9) 28.931 -DE/DX = 0.0 ! ! D68 D(10,11,14,15) -76.1472 -DE/DX = 0.0 ! ! D69 D(10,11,14,16) 129.3326 -DE/DX = 0.0 ! ! D70 D(12,11,14,5) 125.6155 -DE/DX = 0.0 ! ! D71 D(12,11,14,7) 102.3361 -DE/DX = 0.0 ! ! D72 D(12,11,14,8) 76.1833 -DE/DX = 0.0 ! ! D73 D(12,11,14,9) 105.1034 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) 0.0252 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) -154.495 -DE/DX = 0.0 ! ! D76 D(13,11,14,5) -79.8655 -DE/DX = 0.0 ! ! D77 D(13,11,14,7) -103.145 -DE/DX = 0.0 ! ! D78 D(13,11,14,8) -129.2977 -DE/DX = 0.0 ! ! D79 D(13,11,14,9) -100.3776 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) 154.5441 -DE/DX = 0.0 ! ! D81 D(13,11,14,16) 0.024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383109 1.414395 0.512350 2 1 0 -0.270961 2.498278 0.370311 3 6 0 -1.254813 0.699322 -0.286616 4 1 0 -1.842393 1.223595 -1.057292 5 6 0 -1.255540 -0.698244 -0.286613 6 1 0 -1.844148 -1.221889 -1.056926 7 6 0 -0.384379 -1.414203 0.512122 8 1 0 -0.089647 -1.047415 1.507274 9 1 0 -0.273385 -2.498186 0.370034 10 1 0 -0.089050 1.047353 1.507602 11 6 0 1.456297 0.690865 -0.252173 12 1 0 2.001426 1.240792 0.529437 13 1 0 1.300877 1.240763 -1.191715 14 6 0 1.455924 -0.692000 -0.251968 15 1 0 2.000385 -1.242023 0.530004 16 1 0 1.300612 -1.242080 -1.191342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098888 0.000000 3 C 1.381862 2.153082 0.000000 4 H 2.151672 2.476341 1.101841 0.000000 5 C 2.421306 3.408621 1.397566 2.152163 0.000000 6 H 3.398125 4.283873 2.152149 2.445485 1.101837 7 C 2.828598 3.916693 2.421286 3.398065 1.381845 8 H 2.671423 3.727935 2.761656 3.847935 2.167777 9 H 3.916706 4.996465 3.408584 4.283772 2.153046 10 H 1.100780 1.852486 2.167798 3.111905 2.761705 11 C 2.119294 2.576363 2.711342 3.437059 3.047108 12 H 2.390907 2.601987 3.400327 4.158479 3.877322 13 H 2.402040 2.547929 2.764763 3.146190 3.333800 14 C 2.898814 3.680657 3.047142 3.898326 2.711693 15 H 3.569021 4.378854 3.877113 4.833810 3.400530 16 H 3.576918 4.347284 3.334332 3.996999 2.765539 6 7 8 9 10 6 H 0.000000 7 C 2.151702 0.000000 8 H 3.111886 1.100785 0.000000 9 H 2.476377 1.098876 1.852515 0.000000 10 H 3.847939 2.671602 2.094768 3.728121 0.000000 11 C 3.898614 2.898887 2.916713 3.680895 2.368964 12 H 4.834231 3.569505 3.250330 4.379513 2.316099 13 H 3.996749 3.576590 3.801823 4.347080 3.042305 14 C 3.437909 2.119464 2.368553 2.576762 2.916913 15 H 4.159229 2.391038 2.315418 2.602608 3.250028 16 H 3.147696 2.402210 3.041914 2.548169 3.802231 11 12 13 14 15 11 C 0.000000 12 H 1.100227 0.000000 13 H 1.099674 1.858261 0.000000 14 C 1.382865 2.154960 2.154701 0.000000 15 H 2.154968 2.482815 3.101267 1.100201 0.000000 16 H 2.154658 3.101109 2.482843 1.099606 1.858148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383108 1.414395 0.512350 2 1 0 -0.270959 2.498278 0.370311 3 6 0 -1.254812 0.699323 -0.286616 4 1 0 -1.842392 1.223596 -1.057292 5 6 0 -1.255540 -0.698243 -0.286613 6 1 0 -1.844149 -1.221888 -1.056926 7 6 0 -0.384380 -1.414203 0.512122 8 1 0 -0.089648 -1.047415 1.507274 9 1 0 -0.273387 -2.498186 0.370034 10 1 0 -0.089049 1.047353 1.507602 11 6 0 1.456298 0.690864 -0.252173 12 1 0 2.001427 1.240791 0.529437 13 1 0 1.300878 1.240762 -1.191715 14 6 0 1.455924 -0.692001 -0.251968 15 1 0 2.000384 -1.242024 0.530004 16 1 0 1.300611 -1.242081 -1.191342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763524 3.8579472 2.4538916 1\1\GINC-CX1-5-12-3\FOpt\RAM1\ZDO\C6H10\TAM10\05-Nov-2015\0\\# opt pop =full genchk gfprint am1 geom=connectivity\\Title Card Required\\0,1\C ,-0.383109,1.414395,0.51235\H,-0.270961,2.498278,0.370311\C,-1.254813, 0.699322,-0.286616\H,-1.842393,1.223595,-1.057292\C,-1.25554,-0.698244 ,-0.286613\H,-1.844148,-1.221889,-1.056926\C,-0.384379,-1.414203,0.512 122\H,-0.089647,-1.047415,1.507274\H,-0.273385,-2.498186,0.370034\H,-0 .08905,1.047353,1.507602\C,1.456297,0.690865,-0.252173\H,2.001426,1.24 0792,0.529437\H,1.300877,1.240763,-1.191715\C,1.455924,-0.692,-0.25196 8\H,2.000385,-1.242023,0.530004\H,1.300612,-1.24208,-1.191342\\Version =EM64L-G09RevC.01\State=1-A\HF=0.1116547\RMSD=7.045e-09\RMSF=1.905e-05 \Dipole=0.2147695,0.0000217,0.0497938\PG=C01 [X(C6H10)]\\@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 6.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 5 16:47:02 2015.