Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12560. 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: EM64W-G09RevD.01 13-Apr-2013 24-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-TS -631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.50228 0.25114 0. C 0.50237 1.65748 0.00021 H -0.09237 -0.29381 -0.72622 H -0.09222 2.20273 -0.72583 C 1.82251 0.18342 2.13701 H 2.81386 -0.20656 2.4438 H 1.10377 -0.1884 2.89697 C 1.82263 1.72438 2.13721 H 1.10395 2.0961 2.89728 H 2.81404 2.11413 2.44412 C 4.88711 0.95401 1.06178 C 3.15404 1.65469 -0.29347 C 3.15399 0.25384 -0.29366 H 4.74416 0.95387 2.15 H 2.89368 -0.46222 -1.0498 H 5.92906 0.95399 0.71484 C 1.43172 2.30895 0.80386 H 1.59118 3.3828 0.71117 C 1.43151 -0.40069 0.80349 H 1.59087 -1.47453 0.71043 O 4.22304 -0.21092 0.50379 O 4.22316 2.11914 0.50409 H 2.89394 2.37092 -1.04953 Add virtual bond connecting atoms H6 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H10 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms C17 and C12 Dist= 4.05D+00. Add virtual bond connecting atoms C19 and C13 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0853 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.3907 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0853 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1086 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1101 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.541 calculate D2E/DX2 analytically ! ! R9 R(5,19) 1.5074 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.2713 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.1101 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(8,17) 1.5074 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.2711 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0976 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0982 calculate D2E/DX2 analytically ! ! R17 R(11,21) 1.4524 calculate D2E/DX2 analytically ! ! R18 R(11,22) 1.4524 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4009 calculate D2E/DX2 analytically ! ! R20 R(12,17) 2.1444 calculate D2E/DX2 analytically ! ! R21 R(12,22) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(12,23) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0734 calculate D2E/DX2 analytically ! ! R24 R(13,19) 2.1445 calculate D2E/DX2 analytically ! ! R25 R(13,21) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.0896 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1479 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 117.9431 calculate D2E/DX2 analytically ! ! A3 A(3,1,19) 121.1543 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.1484 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 117.9424 calculate D2E/DX2 analytically ! ! A6 A(4,2,17) 121.1544 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 105.7653 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.5894 calculate D2E/DX2 analytically ! ! A9 A(6,5,19) 109.9049 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.5658 calculate D2E/DX2 analytically ! ! A11 A(7,5,19) 107.9313 calculate D2E/DX2 analytically ! ! A12 A(8,5,19) 112.8069 calculate D2E/DX2 analytically ! ! A13 A(5,6,14) 122.9872 calculate D2E/DX2 analytically ! ! A14 A(5,8,9) 109.5655 calculate D2E/DX2 analytically ! ! A15 A(5,8,10) 110.5898 calculate D2E/DX2 analytically ! ! A16 A(5,8,17) 112.8082 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 105.7645 calculate D2E/DX2 analytically ! ! A18 A(9,8,17) 107.9311 calculate D2E/DX2 analytically ! ! A19 A(10,8,17) 109.9044 calculate D2E/DX2 analytically ! ! A20 A(8,10,14) 122.994 calculate D2E/DX2 analytically ! ! A21 A(14,11,16) 115.8999 calculate D2E/DX2 analytically ! ! A22 A(14,11,21) 108.7396 calculate D2E/DX2 analytically ! ! A23 A(14,11,22) 108.7399 calculate D2E/DX2 analytically ! ! A24 A(16,11,21) 108.2059 calculate D2E/DX2 analytically ! ! A25 A(16,11,22) 108.2064 calculate D2E/DX2 analytically ! ! A26 A(21,11,22) 106.6728 calculate D2E/DX2 analytically ! ! A27 A(13,12,17) 107.7664 calculate D2E/DX2 analytically ! ! A28 A(13,12,22) 109.2043 calculate D2E/DX2 analytically ! ! A29 A(13,12,23) 131.8459 calculate D2E/DX2 analytically ! ! A30 A(17,12,22) 102.631 calculate D2E/DX2 analytically ! ! A31 A(17,12,23) 87.836 calculate D2E/DX2 analytically ! ! A32 A(22,12,23) 111.2071 calculate D2E/DX2 analytically ! ! A33 A(12,13,15) 131.8499 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 107.7681 calculate D2E/DX2 analytically ! ! A35 A(12,13,21) 109.2056 calculate D2E/DX2 analytically ! ! A36 A(15,13,19) 87.8227 calculate D2E/DX2 analytically ! ! A37 A(15,13,21) 111.2089 calculate D2E/DX2 analytically ! ! A38 A(19,13,21) 102.6302 calculate D2E/DX2 analytically ! ! A39 A(6,14,10) 61.4457 calculate D2E/DX2 analytically ! ! A40 A(6,14,11) 103.8278 calculate D2E/DX2 analytically ! ! A41 A(10,14,11) 103.829 calculate D2E/DX2 analytically ! ! A42 A(2,17,8) 120.185 calculate D2E/DX2 analytically ! ! A43 A(2,17,12) 95.6294 calculate D2E/DX2 analytically ! ! A44 A(2,17,18) 120.6863 calculate D2E/DX2 analytically ! ! A45 A(8,17,12) 97.2404 calculate D2E/DX2 analytically ! ! A46 A(8,17,18) 114.802 calculate D2E/DX2 analytically ! ! A47 A(12,17,18) 98.0257 calculate D2E/DX2 analytically ! ! A48 A(1,19,5) 120.1861 calculate D2E/DX2 analytically ! ! A49 A(1,19,13) 95.6261 calculate D2E/DX2 analytically ! ! A50 A(1,19,20) 120.6861 calculate D2E/DX2 analytically ! ! A51 A(5,19,13) 97.2372 calculate D2E/DX2 analytically ! ! A52 A(5,19,20) 114.8032 calculate D2E/DX2 analytically ! ! A53 A(13,19,20) 98.0267 calculate D2E/DX2 analytically ! ! A54 A(11,21,13) 107.402 calculate D2E/DX2 analytically ! ! A55 A(11,22,12) 107.4021 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0015 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,17) -170.1628 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,4) 170.1663 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) 0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,19,5) 35.2962 calculate D2E/DX2 analytically ! ! D6 D(2,1,19,13) -66.4601 calculate D2E/DX2 analytically ! ! D7 D(2,1,19,20) -169.2641 calculate D2E/DX2 analytically ! ! D8 D(3,1,19,5) -154.6429 calculate D2E/DX2 analytically ! ! D9 D(3,1,19,13) 103.6008 calculate D2E/DX2 analytically ! ! D10 D(3,1,19,20) 0.7968 calculate D2E/DX2 analytically ! ! D11 D(1,2,17,8) -35.2987 calculate D2E/DX2 analytically ! ! D12 D(1,2,17,12) 66.4631 calculate D2E/DX2 analytically ! ! D13 D(1,2,17,18) 169.268 calculate D2E/DX2 analytically ! ! D14 D(4,2,17,8) 154.6409 calculate D2E/DX2 analytically ! ! D15 D(4,2,17,12) -103.5972 calculate D2E/DX2 analytically ! ! D16 D(4,2,17,18) -0.7924 calculate D2E/DX2 analytically ! ! D17 D(7,5,6,14) -145.0894 calculate D2E/DX2 analytically ! ! D18 D(8,5,6,14) -26.5489 calculate D2E/DX2 analytically ! ! D19 D(19,5,6,14) 98.6495 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) -116.2017 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) -0.0005 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,17) 123.5391 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) 0.0004 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) 116.2016 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,17) -120.2588 calculate D2E/DX2 analytically ! ! D26 D(19,5,8,9) 120.2592 calculate D2E/DX2 analytically ! ! D27 D(19,5,8,10) -123.5396 calculate D2E/DX2 analytically ! ! D28 D(19,5,8,17) 0.0 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,1) -157.5418 calculate D2E/DX2 analytically ! ! D30 D(6,5,19,13) -56.6943 calculate D2E/DX2 analytically ! ! D31 D(6,5,19,20) 45.6477 calculate D2E/DX2 analytically ! ! D32 D(7,5,19,1) 87.5678 calculate D2E/DX2 analytically ! ! D33 D(7,5,19,13) -171.5847 calculate D2E/DX2 analytically ! ! D34 D(7,5,19,20) -69.2427 calculate D2E/DX2 analytically ! ! D35 D(8,5,19,1) -33.6246 calculate D2E/DX2 analytically ! ! D36 D(8,5,19,13) 67.223 calculate D2E/DX2 analytically ! ! D37 D(8,5,19,20) 169.565 calculate D2E/DX2 analytically ! ! D38 D(5,6,14,10) 29.1271 calculate D2E/DX2 analytically ! ! D39 D(5,6,14,11) -69.2857 calculate D2E/DX2 analytically ! ! D40 D(5,8,10,14) 26.5544 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,14) 145.0943 calculate D2E/DX2 analytically ! ! D42 D(17,8,10,14) -98.6456 calculate D2E/DX2 analytically ! ! D43 D(5,8,17,2) 33.6252 calculate D2E/DX2 analytically ! ! D44 D(5,8,17,12) -67.2279 calculate D2E/DX2 analytically ! ! D45 D(5,8,17,18) -169.57 calculate D2E/DX2 analytically ! ! D46 D(9,8,17,2) -87.5673 calculate D2E/DX2 analytically ! ! D47 D(9,8,17,12) 171.5795 calculate D2E/DX2 analytically ! ! D48 D(9,8,17,18) 69.2374 calculate D2E/DX2 analytically ! ! D49 D(10,8,17,2) 157.5435 calculate D2E/DX2 analytically ! ! D50 D(10,8,17,12) 56.6904 calculate D2E/DX2 analytically ! ! D51 D(10,8,17,18) -45.6517 calculate D2E/DX2 analytically ! ! D52 D(8,10,14,6) -29.1299 calculate D2E/DX2 analytically ! ! D53 D(8,10,14,11) 69.2808 calculate D2E/DX2 analytically ! ! D54 D(16,11,14,6) -148.2522 calculate D2E/DX2 analytically ! ! D55 D(16,11,14,10) 148.2583 calculate D2E/DX2 analytically ! ! D56 D(21,11,14,6) -26.1459 calculate D2E/DX2 analytically ! ! D57 D(21,11,14,10) -89.6354 calculate D2E/DX2 analytically ! ! D58 D(22,11,14,6) 89.6406 calculate D2E/DX2 analytically ! ! D59 D(22,11,14,10) 26.1512 calculate D2E/DX2 analytically ! ! D60 D(14,11,21,13) 113.8363 calculate D2E/DX2 analytically ! ! D61 D(16,11,21,13) -119.4985 calculate D2E/DX2 analytically ! ! D62 D(22,11,21,13) -3.2768 calculate D2E/DX2 analytically ! ! D63 D(14,11,22,12) -113.8354 calculate D2E/DX2 analytically ! ! D64 D(16,11,22,12) 119.4989 calculate D2E/DX2 analytically ! ! D65 D(21,11,22,12) 3.2776 calculate D2E/DX2 analytically ! ! D66 D(17,12,13,15) 103.5028 calculate D2E/DX2 analytically ! ! D67 D(17,12,13,19) 0.0019 calculate D2E/DX2 analytically ! ! D68 D(17,12,13,21) -110.7775 calculate D2E/DX2 analytically ! ! D69 D(22,12,13,15) -145.7184 calculate D2E/DX2 analytically ! ! D70 D(22,12,13,19) 110.7807 calculate D2E/DX2 analytically ! ! D71 D(22,12,13,21) 0.0013 calculate D2E/DX2 analytically ! ! D72 D(23,12,13,15) -0.0135 calculate D2E/DX2 analytically ! ! D73 D(23,12,13,19) -103.5144 calculate D2E/DX2 analytically ! ! D74 D(23,12,13,21) 145.7062 calculate D2E/DX2 analytically ! ! D75 D(13,12,17,2) -58.2651 calculate D2E/DX2 analytically ! ! D76 D(13,12,17,8) 63.1888 calculate D2E/DX2 analytically ! ! D77 D(13,12,17,18) 179.609 calculate D2E/DX2 analytically ! ! D78 D(22,12,17,2) -173.4653 calculate D2E/DX2 analytically ! ! D79 D(22,12,17,8) -52.0113 calculate D2E/DX2 analytically ! ! D80 D(22,12,17,18) 64.4089 calculate D2E/DX2 analytically ! ! D81 D(23,12,17,2) 75.2804 calculate D2E/DX2 analytically ! ! D82 D(23,12,17,8) -163.2656 calculate D2E/DX2 analytically ! ! D83 D(23,12,17,18) -46.8454 calculate D2E/DX2 analytically ! ! D84 D(13,12,22,11) -2.0726 calculate D2E/DX2 analytically ! ! D85 D(17,12,22,11) 112.0812 calculate D2E/DX2 analytically ! ! D86 D(23,12,22,11) -155.314 calculate D2E/DX2 analytically ! ! D87 D(12,13,19,1) 58.2613 calculate D2E/DX2 analytically ! ! D88 D(12,13,19,5) -63.1925 calculate D2E/DX2 analytically ! ! D89 D(12,13,19,20) -179.6135 calculate D2E/DX2 analytically ! ! D90 D(15,13,19,1) -75.2836 calculate D2E/DX2 analytically ! ! D91 D(15,13,19,5) 163.2626 calculate D2E/DX2 analytically ! ! D92 D(15,13,19,20) 46.8415 calculate D2E/DX2 analytically ! ! D93 D(21,13,19,1) 173.4633 calculate D2E/DX2 analytically ! ! D94 D(21,13,19,5) 52.0095 calculate D2E/DX2 analytically ! ! D95 D(21,13,19,20) -64.4116 calculate D2E/DX2 analytically ! ! D96 D(12,13,21,11) 2.0705 calculate D2E/DX2 analytically ! ! D97 D(15,13,21,11) 155.3243 calculate D2E/DX2 analytically ! ! D98 D(19,13,21,11) -112.0855 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502283 0.251142 0.000000 2 6 0 0.502375 1.657481 0.000206 3 1 0 -0.092371 -0.293811 -0.726218 4 1 0 -0.092224 2.202733 -0.725832 5 6 0 1.822513 0.183416 2.137007 6 1 0 2.813863 -0.206560 2.443805 7 1 0 1.103768 -0.188400 2.896970 8 6 0 1.822634 1.724383 2.137214 9 1 0 1.103951 2.096101 2.897284 10 1 0 2.814039 2.114128 2.444125 11 6 0 4.887110 0.954006 1.061777 12 6 0 3.154037 1.654694 -0.293474 13 6 0 3.153989 0.253839 -0.293663 14 1 0 4.744161 0.953867 2.149996 15 1 0 2.893684 -0.462217 -1.049798 16 1 0 5.929057 0.953994 0.714838 17 6 0 1.431723 2.308946 0.803858 18 1 0 1.591184 3.382801 0.711168 19 6 0 1.431509 -0.400693 0.803487 20 1 0 1.590866 -1.474529 0.710433 21 8 0 4.223037 -0.210918 0.503788 22 8 0 4.223156 2.119138 0.504094 23 1 0 2.893941 2.370920 -1.049529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406340 0.000000 3 H 1.085348 2.165400 0.000000 4 H 2.165405 1.085347 2.496544 0.000000 5 C 2.512846 2.912310 3.477440 3.992456 0.000000 6 H 3.394860 3.845621 4.301495 4.929161 1.108594 7 H 2.991223 3.487146 3.816982 4.502510 1.110128 8 C 2.912293 2.512840 3.992442 3.477431 1.540966 9 H 3.487138 2.991210 4.502514 3.816958 2.180072 10 H 3.845605 3.394857 4.929144 4.301492 2.192052 11 C 4.565971 4.565929 5.435918 5.435865 3.337916 12 C 3.014612 2.667877 3.810919 3.320465 3.137651 13 C 2.667919 3.014570 3.320524 3.810886 2.772354 14 H 4.807268 4.807225 5.763796 5.763737 3.021554 15 H 2.707352 3.363628 3.008254 4.015290 3.423446 16 H 5.518593 5.518557 6.315953 6.315908 4.413622 17 C 2.396790 1.390665 3.382061 2.161861 2.539267 18 H 3.390982 2.160486 4.291610 2.508264 3.510355 19 C 1.390662 2.396796 2.161858 3.382071 1.507430 20 H 2.160479 3.390977 2.508256 4.291608 2.199445 21 O 3.783030 4.193786 4.488044 5.095012 2.930089 22 O 4.193855 3.783020 5.095073 4.488007 3.489486 23 H 3.363777 2.707494 4.015393 3.008362 4.010878 6 7 8 9 10 6 H 0.000000 7 H 1.769212 0.000000 8 C 2.192048 2.180076 0.000000 9 H 2.903737 2.284501 1.110128 0.000000 10 H 2.320688 2.903744 1.108593 1.769203 0.000000 11 C 2.748684 4.357372 3.337823 4.357265 2.748525 12 C 3.327564 4.216578 2.772316 3.818197 2.796627 13 C 2.796674 3.818261 3.137543 4.216483 3.327420 14 H 2.271335 3.887827 3.021453 3.887707 2.271142 15 H 3.503854 4.342321 4.010663 5.032653 4.341819 16 H 3.747085 5.417580 4.413544 5.417484 3.746956 17 C 3.305678 3.274966 1.507436 2.129593 2.153886 18 H 4.168991 4.215303 2.199438 2.583040 2.471446 19 C 2.153888 2.129590 2.539243 3.274945 3.305663 20 H 2.471446 2.583086 3.510336 4.215306 4.168968 21 O 2.397803 3.931624 3.489328 4.558493 3.340063 22 O 3.340278 4.558636 2.930089 3.931581 2.397781 23 H 4.342026 5.032860 3.423600 4.342455 3.503989 11 12 13 14 15 11 C 0.000000 12 C 2.308942 0.000000 13 C 2.308930 1.400855 0.000000 14 H 1.097567 2.998366 2.998359 0.000000 15 H 3.230818 2.262990 1.073422 3.958313 0.000000 16 H 1.098190 3.034536 3.034517 1.861091 3.785906 17 C 3.720495 2.144423 2.897278 3.823685 3.640428 18 H 4.109149 2.537355 3.639018 4.232163 4.425119 19 C 3.720632 2.897420 2.144549 3.823818 2.361442 20 H 4.109313 3.639145 2.537484 4.232342 2.412577 21 O 1.452375 2.293229 1.412371 2.082857 2.060088 22 O 1.452370 1.412387 2.293224 2.082857 3.293246 23 H 3.230787 1.073428 2.262961 3.958322 2.833138 16 17 18 19 20 16 H 0.000000 17 C 4.697854 0.000000 18 H 4.971545 1.089580 0.000000 19 C 4.697976 2.709639 3.787987 0.000000 20 H 4.971684 3.787973 4.857330 1.089577 0.000000 21 O 2.076551 3.772425 4.459202 2.813977 2.927071 22 O 2.076553 2.813892 2.926944 3.772596 4.459369 23 H 3.785842 2.361560 2.412702 3.640634 4.425263 21 22 23 21 O 0.000000 22 O 2.330056 0.000000 23 H 3.293202 2.060085 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.023479 -0.702981 -0.702668 2 6 0 -2.023387 0.703359 -0.702462 3 1 0 -2.618133 -1.247934 -1.428886 4 1 0 -2.617986 1.248610 -1.428500 5 6 0 -0.703249 -0.770706 1.434339 6 1 0 0.288101 -1.160683 1.741137 7 1 0 -1.421994 -1.142523 2.194302 8 6 0 -0.703129 0.770260 1.434546 9 1 0 -1.421811 1.141978 2.194616 10 1 0 0.288277 1.160005 1.741457 11 6 0 2.361348 -0.000117 0.359110 12 6 0 0.628275 0.700571 -0.996142 13 6 0 0.628227 -0.700284 -0.996331 14 1 0 2.218398 -0.000255 1.447328 15 1 0 0.367922 -1.416340 -1.752466 16 1 0 3.403295 -0.000129 0.012170 17 6 0 -1.094040 1.354823 0.101190 18 1 0 -0.934579 2.428678 0.008500 19 6 0 -1.094253 -1.354816 0.100819 20 1 0 -0.934896 -2.428652 0.007766 21 8 0 1.697275 -1.165041 -0.198880 22 8 0 1.697394 1.165015 -0.198574 23 1 0 0.368178 1.416798 -1.752196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000190 1.0978027 1.0231848 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.823821190660 -1.328441811090 -1.327849922177 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.823821190660 -1.328441811090 -1.327849922177 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.823821190660 -1.328441811090 -1.327849922177 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.823821190660 -1.328441811090 -1.327849922177 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.823647827954 1.329155166201 -1.327460336237 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.823647827954 1.329155166201 -1.327460336237 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.823647827954 1.329155166201 -1.327460336237 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.823647827954 1.329155166201 -1.327460336237 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -4.947555263461 -2.358252999716 -2.700203281716 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -4.947555263461 -2.358252999716 -2.700203281716 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -4.947276152278 2.359530758681 -2.699473110435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -4.947276152278 2.359530758681 -2.699473110435 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.328948492840 -1.456423928456 2.710508694390 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -1.328948492840 -1.456423928456 2.710508694390 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -1.328948492840 -1.456423928456 2.710508694390 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.328948492840 -1.456423928456 2.710508694390 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.544431679285 -2.193372295435 3.290271664185 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.544431679285 -2.193372295435 3.290271664185 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.687179153997 -2.159054888695 4.146629048146 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -2.687179153997 -2.159054888695 4.146629048146 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -1.328720309253 1.455580566420 2.710899678727 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 -1.328720309253 1.455580566420 2.710899678727 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 -1.328720309253 1.455580566420 2.710899678727 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -1.328720309253 1.455580566420 2.710899678727 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.686834091256 2.158026521683 4.147222875686 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.686834091256 2.158026521683 4.147222875686 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.544763854074 2.192091840829 3.290876168677 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 0.544763854074 2.192091840829 3.290876168677 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 4.462300279839 -0.000221396716 0.678618634602 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 4.462300279839 -0.000221396716 0.678618634602 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 4.462300279839 -0.000221396716 0.678618634602 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 4.462300279839 -0.000221396716 0.678618634602 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.187267319102 1.323888028489 -1.882435447094 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.187267319102 1.323888028489 -1.882435447094 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.187267319102 1.323888028489 -1.882435447094 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.187267319102 1.323888028489 -1.882435447094 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.187177255522 -1.323344311189 -1.882793399018 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.187177255522 -1.323344311189 -1.882793399018 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.187177255522 -1.323344311189 -1.882793399018 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.187177255522 -1.323344311189 -1.882793399018 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 4.192165516513 -0.000482821508 2.735053232191 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 4.192165516513 -0.000482821508 2.735053232191 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 0.695271320105 -2.676494689648 -3.311681506302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 0.695271320105 -2.676494689648 -3.311681506302 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 6.431295019383 -0.000243921682 0.022997541388 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 6.431295019383 -0.000243921682 0.022997541388 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -2.067435174187 2.560244222370 0.191221623142 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -2.067435174187 2.560244222370 0.191221623142 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -2.067435174187 2.560244222370 0.191221623142 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -2.067435174187 2.560244222370 0.191221623142 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -1.766097442515 4.589536891470 0.016063380316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -1.766097442515 4.589536891470 0.016063380316 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -2.067839082767 -2.560231406616 0.190520232390 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 54 SP 3 bf 142 - 145 -2.067839082767 -2.560231406616 0.190520232390 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 55 SP 1 bf 146 - 149 -2.067839082767 -2.560231406616 0.190520232390 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -2.067839082767 -2.560231406616 0.190520232390 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -1.766698297177 -4.589487339265 0.014674715067 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -1.766698297177 -4.589487339265 0.014674715067 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 59 S 6 bf 158 - 158 3.207385387658 -2.201608080199 -0.375829196752 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 60 SP 3 bf 159 - 162 3.207385387658 -2.201608080199 -0.375829196752 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 61 SP 1 bf 163 - 166 3.207385387658 -2.201608080199 -0.375829196752 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 62 D 1 bf 167 - 172 3.207385387658 -2.201608080199 -0.375829196752 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 63 S 6 bf 173 - 173 3.207609621285 2.201559671883 -0.375250543713 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 64 SP 3 bf 174 - 177 3.207609621285 2.201559671883 -0.375250543713 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 65 SP 1 bf 178 - 181 3.207609621285 2.201559671883 -0.375250543713 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 66 D 1 bf 182 - 187 3.207609621285 2.201559671883 -0.375250543713 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.695756278972 2.677359433339 -3.311171355835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.695756278972 2.677359433339 -3.311171355835 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4905829172 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481859849 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-01 1.58D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.33D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.72D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 390 with 72 vectors. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89602 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95260 1.00792 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18741 Alpha virt. eigenvalues -- 1.18866 1.22329 1.23677 1.28179 1.29235 Alpha virt. eigenvalues -- 1.37841 1.37964 1.42827 1.44449 1.45101 Alpha virt. eigenvalues -- 1.48258 1.50278 1.51873 1.53107 1.62211 Alpha virt. eigenvalues -- 1.64711 1.66556 1.71389 1.73665 1.77197 Alpha virt. eigenvalues -- 1.77559 1.79562 1.85593 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91561 1.93143 1.96922 1.98779 1.99395 Alpha virt. eigenvalues -- 2.00537 2.02755 2.03240 2.05747 2.10419 Alpha virt. eigenvalues -- 2.12864 2.15876 2.16380 2.21804 2.24013 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30435 2.31427 2.32075 Alpha virt. eigenvalues -- 2.38542 2.40982 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48409 2.52543 2.54763 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67330 2.69128 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84919 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14237 4.01455 4.14536 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27632 4.37383 4.41238 4.46799 Alpha virt. eigenvalues -- 4.51207 4.67791 4.94100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 2 2S 0.00013 0.00002 -0.00008 -0.00017 -0.00011 3 2PX -0.00001 -0.00001 -0.00001 -0.00007 -0.00004 4 2PY 0.00000 0.00002 -0.00005 -0.00002 0.00001 5 2PZ -0.00002 -0.00002 0.00001 0.00001 -0.00003 6 3S -0.00143 -0.00005 0.00029 0.00047 -0.00133 7 3PX -0.00060 0.00003 0.00030 0.00004 -0.00070 8 3PY -0.00013 0.00021 0.00026 -0.00012 -0.00044 9 3PZ -0.00037 0.00006 0.00022 -0.00007 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 12 4ZZ 0.00003 0.00001 -0.00003 -0.00011 -0.00005 13 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00001 14 4XZ -0.00003 -0.00001 0.00002 -0.00002 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 17 2S -0.00007 0.00011 -0.00008 -0.00018 0.00011 18 2PX 0.00000 -0.00001 -0.00001 -0.00007 0.00004 19 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 20 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 21 3S 0.00090 -0.00111 0.00029 0.00046 0.00133 22 3PX 0.00041 -0.00043 0.00030 0.00004 0.00070 23 3PY -0.00024 -0.00004 -0.00026 0.00012 -0.00044 24 3PZ 0.00029 -0.00024 0.00022 -0.00007 0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 26 4YY -0.00001 0.00001 -0.00003 -0.00007 0.00007 27 4ZZ -0.00002 0.00003 -0.00003 -0.00011 0.00005 28 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 29 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00007 31 3 H 1S 0.00001 0.00002 0.00003 0.00002 -0.00003 32 2S -0.00012 0.00005 0.00014 -0.00020 -0.00037 33 4 H 1S 0.00001 0.00002 0.00003 0.00002 0.00003 34 2S 0.00012 -0.00005 0.00014 -0.00020 0.00037 35 5 C 1S 0.00001 -0.00001 -0.00004 -0.00011 -0.00015 36 2S 0.00005 -0.00007 -0.00010 -0.00016 -0.00035 37 2PX 0.00005 -0.00001 -0.00009 -0.00013 -0.00014 38 2PY 0.00001 -0.00001 -0.00007 -0.00005 0.00002 39 2PZ -0.00006 -0.00001 0.00002 0.00021 0.00029 40 3S -0.00045 0.00060 0.00078 -0.00016 0.00023 41 3PX 0.00000 0.00012 0.00010 0.00061 0.00159 42 3PY -0.00039 0.00004 0.00001 0.00020 0.00098 43 3PZ 0.00059 -0.00013 -0.00057 -0.00026 -0.00039 44 4XX 0.00004 -0.00001 -0.00006 -0.00007 -0.00012 45 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 46 4ZZ 0.00001 -0.00002 -0.00001 -0.00011 -0.00017 47 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 48 4XZ -0.00004 0.00000 0.00003 -0.00001 0.00000 49 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 50 6 H 1S 0.00011 -0.00001 -0.00008 -0.00003 -0.00016 51 2S -0.00044 -0.00018 0.00006 -0.00040 -0.00043 52 7 H 1S -0.00004 -0.00001 0.00002 0.00005 0.00012 53 2S -0.00019 0.00003 0.00017 0.00052 0.00087 54 8 C 1S -0.00002 0.00000 -0.00004 -0.00011 0.00015 55 2S -0.00009 -0.00001 -0.00010 -0.00016 0.00035 56 2PX -0.00004 0.00003 -0.00009 -0.00013 0.00014 57 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 58 2PZ 0.00003 -0.00005 0.00002 0.00021 -0.00029 59 3S 0.00075 0.00005 0.00078 -0.00016 -0.00023 60 3PX 0.00010 0.00008 0.00010 0.00062 -0.00159 61 3PY -0.00029 0.00026 -0.00001 -0.00020 0.00098 62 3PZ -0.00049 0.00035 -0.00057 -0.00026 0.00039 63 4XX -0.00004 0.00003 -0.00006 -0.00007 0.00011 64 4YY -0.00002 0.00001 -0.00005 -0.00011 0.00012 65 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 0.00017 66 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 67 4XZ 0.00002 -0.00003 0.00003 -0.00001 0.00000 68 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 69 9 H 1S 0.00002 -0.00004 0.00002 0.00005 -0.00012 70 2S 0.00015 -0.00012 0.00017 0.00052 -0.00087 71 10 H 1S -0.00008 0.00008 -0.00008 -0.00003 0.00016 72 2S 0.00015 -0.00045 0.00006 -0.00040 0.00042 73 11 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 74 2S 0.00011 0.00024 0.04855 -0.00060 0.00000 75 2PX -0.00007 -0.00015 -0.00076 -0.00006 0.00000 76 2PY -0.00035 0.00016 0.00000 0.00000 0.00013 77 2PZ -0.00007 -0.00016 -0.00052 -0.00005 0.00000 78 3S -0.00115 -0.00253 -0.01409 0.00255 0.00001 79 3PX 0.00021 0.00046 0.00091 -0.00117 0.00000 80 3PY 0.00095 -0.00043 0.00000 0.00000 0.00010 81 3PZ 0.00019 0.00042 0.00027 -0.00089 0.00000 82 4XX 0.00006 0.00012 -0.00870 0.00008 0.00000 83 4YY 0.00018 0.00040 -0.00878 -0.00001 0.00000 84 4ZZ 0.00005 0.00010 -0.00871 -0.00004 0.00000 85 4XY 0.00016 -0.00007 0.00000 0.00000 0.00000 86 4XZ 0.00005 0.00011 -0.00003 0.00022 0.00000 87 4YZ 0.00016 -0.00007 0.00000 0.00000 0.00002 88 12 C 1S -0.00001 0.00001 -0.00014 0.70368 -0.70086 89 2S -0.00002 0.00027 -0.00042 0.03478 -0.03584 90 2PX -0.00013 0.00022 0.00001 0.00033 -0.00027 91 2PY -0.00004 0.00014 0.00013 0.00018 0.00017 92 2PZ -0.00008 0.00017 0.00001 0.00059 -0.00072 93 3S 0.00090 -0.00196 0.00097 -0.00800 0.02199 94 3PX 0.00070 -0.00079 0.00065 0.00011 0.00052 95 3PY 0.00024 -0.00067 -0.00051 -0.00065 -0.00572 96 3PZ 0.00063 -0.00065 0.00075 -0.00113 0.00434 97 4XX -0.00008 0.00012 0.00006 -0.00637 0.00605 98 4YY -0.00012 0.00006 -0.00004 -0.00639 0.00570 99 4ZZ -0.00005 0.00005 -0.00005 -0.00632 0.00594 100 4XY -0.00001 0.00009 -0.00004 0.00008 0.00006 101 4XZ -0.00005 0.00008 0.00016 0.00016 -0.00012 102 4YZ 0.00000 0.00008 0.00000 -0.00011 0.00002 103 13 C 1S 0.00001 0.00000 -0.00014 0.70048 0.70406 104 2S 0.00021 0.00016 -0.00042 0.03462 0.03600 105 2PX 0.00025 0.00005 0.00001 0.00033 0.00027 106 2PY -0.00013 -0.00007 -0.00013 -0.00018 0.00017 107 2PZ 0.00018 0.00005 0.00001 0.00059 0.00072 108 3S -0.00207 -0.00061 0.00097 -0.00790 -0.02203 109 3PX -0.00105 0.00001 0.00065 0.00011 -0.00052 110 3PY 0.00067 0.00026 0.00051 0.00067 -0.00572 111 3PZ -0.00090 0.00005 0.00076 -0.00111 -0.00434 112 4XX 0.00014 0.00002 0.00006 -0.00634 -0.00608 113 4YY 0.00012 -0.00006 -0.00004 -0.00637 -0.00573 114 4ZZ 0.00007 0.00000 -0.00005 -0.00630 -0.00597 115 4XY -0.00008 -0.00005 0.00004 -0.00008 0.00006 116 4XZ 0.00009 0.00001 0.00016 0.00016 0.00012 117 4YZ -0.00006 -0.00005 0.00000 0.00011 0.00002 118 14 H 1S 0.00005 0.00011 -0.00008 -0.00011 0.00000 119 2S 0.00009 0.00020 0.00274 0.00000 0.00000 120 15 H 1S 0.00009 0.00009 0.00006 -0.00022 -0.00016 121 2S 0.00004 0.00011 0.00033 0.00145 0.00018 122 16 H 1S 0.00007 0.00016 -0.00018 -0.00010 0.00000 123 2S 0.00005 0.00010 0.00246 0.00002 0.00000 124 17 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 125 2S 0.00009 -0.00013 0.00018 -0.00047 0.00108 126 2PX -0.00001 0.00005 0.00003 -0.00004 -0.00002 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0.00186 0.00515 147 3PX -0.00019 -0.00017 -0.00025 0.00102 0.00111 148 3PY 0.00065 -0.00002 -0.00082 0.00044 0.00184 149 3PZ -0.00023 -0.00026 -0.00040 -0.00009 -0.00005 150 4XX 0.00004 0.00001 0.00005 -0.00003 -0.00008 151 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 152 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 153 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 154 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 155 4YZ -0.00001 -0.00002 -0.00002 -0.00003 -0.00007 156 20 H 1S 0.00002 0.00001 -0.00001 -0.00009 -0.00010 157 2S 0.00013 0.00000 -0.00027 -0.00006 0.00003 158 21 O 1S 0.92923 0.34931 -0.00008 -0.00005 -0.00016 159 2S 0.02404 0.00911 -0.00007 -0.00002 -0.00050 160 2PX -0.00019 -0.00007 -0.00008 0.00008 0.00004 161 2PY 0.00081 0.00029 0.00000 0.00003 -0.00003 162 2PZ -0.00014 -0.00003 -0.00006 0.00006 0.00002 163 3S 0.01229 0.00443 0.00167 0.00069 0.00466 164 3PX -0.00040 -0.00004 0.00058 -0.00050 -0.00093 165 3PY 0.00031 0.00021 -0.00011 -0.00053 0.00056 166 3PZ 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4ZZ -0.00501 136 4XY 0.00445 137 4XZ 0.00748 138 4YZ 0.00652 139 18 H 1S 0.53364 140 2S 0.33920 141 19 C 1S 1.99281 142 2S 0.70141 143 2PX 0.62541 144 2PY 0.72166 145 2PZ 0.68158 146 3S 0.60319 147 3PX 0.30465 148 3PY 0.25718 149 3PZ 0.25873 150 4XX -0.01401 151 4YY 0.01101 152 4ZZ -0.00501 153 4XY 0.00445 154 4XZ 0.00748 155 4YZ 0.00652 156 20 H 1S 0.53364 157 2S 0.33920 158 21 O 1S 1.99238 159 2S 0.89918 160 2PX 0.93241 161 2PY 0.94934 162 2PZ 1.01546 163 3S 1.02323 164 3PX 0.52033 165 3PY 0.56559 166 3PZ 0.58454 167 4XX 0.00086 168 4YY -0.00162 169 4ZZ -0.00654 170 4XY 0.00754 171 4XZ 0.00382 172 4YZ 0.00628 173 22 O 1S 1.99238 174 2S 0.89918 175 2PX 0.93241 176 2PY 0.94931 177 2PZ 1.01549 178 3S 1.02323 179 3PX 0.52034 180 3PY 0.56556 181 3PZ 0.58457 182 4XX 0.00086 183 4YY -0.00162 184 4ZZ -0.00654 185 4XY 0.00754 186 4XZ 0.00382 187 4YZ 0.00628 188 23 H 1S 0.53223 189 2S 0.29826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926689 0.551158 0.368704 -0.050672 -0.021562 0.003918 2 C 0.551158 4.926733 -0.050674 0.368705 -0.030720 0.000943 3 H 0.368704 -0.050674 0.622240 -0.007451 0.005456 -0.000192 4 H -0.050672 0.368705 -0.007451 0.622239 -0.000187 0.000016 5 C -0.021562 -0.030720 0.005456 -0.000187 5.061487 0.352023 6 H 0.003918 0.000943 -0.000192 0.000016 0.352023 0.608709 7 H -0.006113 0.002113 -0.000043 0.000006 0.372528 -0.040775 8 C -0.030723 -0.021558 -0.000188 0.005456 0.339174 -0.030480 9 H 0.002114 -0.006113 0.000006 -0.000043 -0.032922 0.004662 10 H 0.000943 0.003919 0.000016 -0.000192 -0.030481 -0.014024 11 C -0.000148 -0.000148 0.000000 0.000000 -0.000420 -0.000779 12 C -0.032996 -0.034462 -0.000002 0.001182 -0.018632 0.001400 13 C -0.034442 -0.033005 0.001182 -0.000002 -0.009650 -0.012453 14 H -0.000070 -0.000070 0.000000 0.000000 0.000555 -0.001632 15 H -0.006346 0.002521 0.000553 0.000003 0.001367 0.000686 16 H 0.000013 0.000013 0.000000 0.000000 0.000098 0.000316 17 C -0.044488 0.511359 0.006254 -0.053714 -0.035368 0.001752 18 H 0.007152 -0.041429 -0.000136 -0.007465 0.005444 -0.000175 19 C 0.511381 -0.044496 -0.053713 0.006254 0.375301 -0.034006 20 H -0.041431 0.007152 -0.007465 -0.000136 -0.050000 -0.000703 21 O 0.001072 0.000993 -0.000032 0.000002 -0.007167 0.016355 22 O 0.000993 0.001072 0.000002 -0.000032 0.001087 -0.000046 23 H 0.002520 -0.006345 0.000003 0.000553 0.000292 -0.000069 7 8 9 10 11 12 1 C -0.006113 -0.030723 0.002114 0.000943 -0.000148 -0.032996 2 C 0.002113 -0.021558 -0.006113 0.003919 -0.000148 -0.034462 3 H -0.000043 -0.000188 0.000006 0.000016 0.000000 -0.000002 4 H 0.000006 0.005456 -0.000043 -0.000192 0.000000 0.001182 5 C 0.372528 0.339174 -0.032922 -0.030481 -0.000420 -0.018632 6 H -0.040775 -0.030480 0.004662 -0.014024 -0.000779 0.001400 7 H 0.604325 -0.032924 -0.013179 0.004663 -0.000022 0.000377 8 C -0.032924 5.061519 0.372523 0.352021 -0.000419 -0.009655 9 H -0.013179 0.372523 0.604322 -0.040774 -0.000022 0.002674 10 H 0.004663 0.352021 -0.040774 0.608713 -0.000780 -0.012451 11 C -0.000022 -0.000419 -0.000022 -0.000780 4.680547 -0.052127 12 C 0.000377 -0.009655 0.002674 -0.012451 -0.052127 4.956492 13 C 0.002674 -0.018638 0.000377 0.001400 -0.052125 0.452972 14 H 0.000046 0.000555 0.000046 -0.001633 0.357229 0.005197 15 H -0.000098 0.000292 0.000006 -0.000069 0.005572 -0.039909 16 H -0.000002 0.000098 -0.000002 0.000316 0.364827 0.003054 17 C 0.002049 0.375292 -0.038345 -0.034008 0.000315 0.159143 18 H -0.000125 -0.050000 -0.000811 -0.000702 -0.000094 -0.014282 19 C -0.038349 -0.035369 0.002049 0.001753 0.000315 -0.011950 20 H -0.000810 0.005445 -0.000125 -0.000175 -0.000094 0.001869 21 O 0.000097 0.001088 -0.000035 -0.000047 0.246434 -0.032246 22 O -0.000035 -0.007168 0.000097 0.016355 0.246438 0.209160 23 H 0.000006 0.001368 -0.000098 0.000686 0.005572 0.382446 13 14 15 16 17 18 1 C -0.034442 -0.000070 -0.006346 0.000013 -0.044488 0.007152 2 C -0.033005 -0.000070 0.002521 0.000013 0.511359 -0.041429 3 H 0.001182 0.000000 0.000553 0.000000 0.006254 -0.000136 4 H -0.000002 0.000000 0.000003 0.000000 -0.053714 -0.007465 5 C -0.009650 0.000555 0.001367 0.000098 -0.035368 0.005444 6 H -0.012453 -0.001632 0.000686 0.000316 0.001752 -0.000175 7 H 0.002674 0.000046 -0.000098 -0.000002 0.002049 -0.000125 8 C -0.018638 0.000555 0.000292 0.000098 0.375292 -0.050000 9 H 0.000377 0.000046 0.000006 -0.000002 -0.038345 -0.000811 10 H 0.001400 -0.001633 -0.000069 0.000316 -0.034008 -0.000702 11 C -0.052125 0.357229 0.005572 0.364827 0.000315 -0.000094 12 C 0.452972 0.005197 -0.039909 0.003054 0.159143 -0.014282 13 C 4.956480 0.005198 0.382445 0.003053 -0.011950 0.001870 14 H 0.005198 0.641496 -0.000368 -0.062045 0.000909 0.000011 15 H 0.382445 -0.000368 0.551253 0.000111 0.001796 -0.000049 16 H 0.003053 -0.062045 0.000111 0.610367 -0.000132 0.000001 17 C -0.011950 0.000909 0.001796 -0.000132 5.029728 0.363141 18 H 0.001870 0.000011 -0.000049 0.000001 0.363141 0.610283 19 C 0.159121 0.000908 -0.031328 -0.000132 -0.023854 0.000206 20 H -0.014279 0.000011 -0.001370 0.000001 0.000206 -0.000004 21 O 0.209169 -0.047735 -0.037954 -0.037523 -0.000632 -0.000023 22 O -0.032243 -0.047736 0.002415 -0.037523 -0.021076 0.001400 23 H -0.039910 -0.000368 -0.001043 0.000111 -0.031330 -0.001371 19 20 21 22 23 1 C 0.511381 -0.041431 0.001072 0.000993 0.002520 2 C -0.044496 0.007152 0.000993 0.001072 -0.006345 3 H -0.053713 -0.007465 -0.000032 0.000002 0.000003 4 H 0.006254 -0.000136 0.000002 -0.000032 0.000553 5 C 0.375301 -0.050000 -0.007167 0.001087 0.000292 6 H -0.034006 -0.000703 0.016355 -0.000046 -0.000069 7 H -0.038349 -0.000810 0.000097 -0.000035 0.000006 8 C -0.035369 0.005445 0.001088 -0.007168 0.001368 9 H 0.002049 -0.000125 -0.000035 0.000097 -0.000098 10 H 0.001753 -0.000175 -0.000047 0.016355 0.000686 11 C 0.000315 -0.000094 0.246434 0.246438 0.005572 12 C -0.011950 0.001869 -0.032246 0.209160 0.382446 13 C 0.159121 -0.014279 0.209169 -0.032243 -0.039910 14 H 0.000908 0.000011 -0.047735 -0.047736 -0.000368 15 H -0.031328 -0.001370 -0.037954 0.002415 -0.001043 16 H -0.000132 0.000001 -0.037523 -0.037523 0.000111 17 C -0.023854 0.000206 -0.000632 -0.021076 -0.031330 18 H 0.000206 -0.000004 -0.000023 0.001400 -0.001371 19 C 5.029743 0.363141 -0.021075 -0.000631 0.001796 20 H 0.363141 0.610285 0.001400 -0.000023 -0.000049 21 O -0.021075 0.001400 8.238483 -0.040235 0.002415 22 O -0.000631 -0.000023 -0.040235 8.238500 -0.037956 23 H 0.001796 -0.000049 0.002415 -0.037956 0.551267 Mulliken charges: 1 1 C -0.107666 2 C -0.107664 3 H 0.115479 4 H 0.115478 5 C -0.277702 6 H 0.144552 7 H 0.143590 8 C -0.277708 9 H 0.143590 10 H 0.144551 11 C 0.199926 12 C 0.082745 13 C 0.082755 14 H 0.149495 15 H 0.169513 16 H 0.154982 17 C -0.157049 18 H 0.127157 19 C -0.157065 20 H 0.127154 21 O -0.492805 22 O -0.492814 23 H 0.169504 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007813 2 C 0.007814 5 C 0.010441 8 C 0.010434 11 C 0.504404 12 C 0.252250 13 C 0.252268 17 C -0.029892 19 C -0.029911 21 O -0.492805 22 O -0.492814 APT charges: 1 1 C -0.484300 2 C -0.484319 3 H 0.584562 4 H 0.584560 5 C -0.861227 6 H 0.334930 7 H 0.546156 8 C -0.861214 9 H 0.546151 10 H 0.334926 11 C -0.539849 12 C -0.365240 13 C -0.365211 14 H 0.319936 15 H 0.517967 16 H 0.630606 17 C -0.592968 18 H 0.460213 19 C -0.592940 20 H 0.460214 21 O -0.345475 22 O -0.345485 23 H 0.518006 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100262 2 C 0.100241 5 C 0.019859 8 C 0.019864 11 C 0.410694 12 C 0.152766 13 C 0.152756 17 C -0.132755 19 C -0.132726 21 O -0.345475 22 O -0.345485 Electronic spatial extent (au): = 1390.8517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3103 Y= 0.0000 Z= -0.2098 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8584 YY= -66.1587 ZZ= -61.7279 XY= -0.0004 XZ= 2.6009 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2767 YY= -1.5770 ZZ= 2.8537 XY= -0.0004 XZ= 2.6009 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8798 YYY= 0.0024 ZZZ= -2.9506 XYY= -5.2686 XXY= -0.0023 XXZ= 1.4968 XZZ= 3.9427 YZZ= -0.0007 YYZ= -5.0907 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5996 YYYY= -454.7201 ZZZZ= -407.1546 XXXY= -0.0065 XXXZ= 19.5285 YYYX= 0.0002 YYYZ= -0.0006 ZZZX= -0.3714 ZZZY= 0.0032 XXYY= -253.5511 XXZZ= -216.4320 YYZZ= -137.9517 XXYZ= -0.0037 YYXZ= 3.5030 ZZXY= 0.0016 N-N= 6.604905829172D+02 E-N=-2.486035107492D+03 KE= 4.958094440865D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170434 29.026838 2 O -19.170429 29.026960 3 O -10.293254 15.889667 4 O -10.241240 15.882510 5 O -10.240712 15.893946 6 O -10.188200 15.891576 7 O -10.188175 15.884911 8 O -10.180508 15.882655 9 O -10.180311 15.889292 10 O -10.166794 15.876190 11 O -10.166282 15.886106 12 O -1.088071 2.283555 13 O -0.999382 2.767632 14 O -0.835082 1.394705 15 O -0.760559 1.677533 16 O -0.734134 1.497484 17 O -0.732313 1.513680 18 O -0.641315 1.900757 19 O -0.612376 1.610846 20 O -0.599428 1.542404 21 O -0.587121 1.401532 22 O -0.527544 1.247136 23 O -0.511449 1.103895 24 O -0.493560 1.049556 25 O -0.470953 1.359537 26 O -0.443156 1.027676 27 O -0.442927 1.608618 28 O -0.434990 1.690138 29 O -0.406473 1.392585 30 O -0.399568 1.219050 31 O -0.388389 1.811933 32 O -0.385876 1.223203 33 O -0.372175 1.422837 34 O -0.355790 1.385034 35 O -0.347156 2.473938 36 O -0.324461 1.482264 37 O -0.317521 1.405704 38 O -0.313656 1.774023 39 O -0.279436 1.502710 40 O -0.202594 1.352093 41 O -0.183879 1.752011 42 V 0.000731 1.510760 43 V 0.017748 1.637693 44 V 0.080532 0.954759 45 V 0.107048 1.041244 46 V 0.113918 1.991222 47 V 0.120986 0.961812 48 V 0.125970 1.514223 49 V 0.132782 1.334283 50 V 0.144512 1.273986 51 V 0.146386 1.254242 52 V 0.164473 1.925113 53 V 0.168396 1.646615 54 V 0.175844 1.299165 55 V 0.191583 1.262885 56 V 0.192287 1.997585 57 V 0.203076 1.233097 58 V 0.228767 1.228854 59 V 0.235371 1.167246 60 V 0.242937 1.427138 61 V 0.252971 1.464732 62 V 0.309581 1.689252 63 V 0.313848 1.508011 64 V 0.327892 1.919287 65 V 0.358490 2.545197 66 V 0.437470 1.981477 67 V 0.471549 1.808789 68 V 0.475906 1.813601 69 V 0.493247 1.677272 70 V 0.513317 2.067375 71 V 0.522675 1.954806 72 V 0.542353 2.476016 73 V 0.544418 1.920776 74 V 0.552829 1.951762 75 V 0.561825 2.277052 76 V 0.574672 2.142358 77 V 0.605498 2.269669 78 V 0.618992 1.980544 79 V 0.636773 1.989862 80 V 0.646221 2.490635 81 V 0.677814 2.473512 82 V 0.688270 2.500644 83 V 0.708619 2.479225 84 V 0.722640 2.481013 85 V 0.745060 2.569234 86 V 0.771358 2.526661 87 V 0.778573 2.228513 88 V 0.801054 2.668562 89 V 0.807653 2.458806 90 V 0.816148 2.575306 91 V 0.834041 2.514422 92 V 0.850862 2.703785 93 V 0.851663 2.261030 94 V 0.856990 2.778641 95 V 0.881760 2.806175 96 V 0.882715 2.627001 97 V 0.888650 2.727558 98 V 0.893906 2.460817 99 V 0.896015 2.577730 100 V 0.914000 2.683325 101 V 0.924716 2.584034 102 V 0.941921 2.582427 103 V 0.952604 2.695564 104 V 1.007919 2.239684 105 V 1.014822 2.432066 106 V 1.026739 2.835742 107 V 1.038006 2.336701 108 V 1.097698 3.176120 109 V 1.098680 2.941549 110 V 1.129620 2.461299 111 V 1.187406 2.701321 112 V 1.188659 3.037348 113 V 1.223287 2.411670 114 V 1.236770 2.496438 115 V 1.281794 2.619748 116 V 1.292353 2.575675 117 V 1.378407 2.658477 118 V 1.379644 2.833266 119 V 1.428269 2.612329 120 V 1.444486 2.590157 121 V 1.451006 2.632995 122 V 1.482584 2.611931 123 V 1.502785 2.854256 124 V 1.518734 2.815089 125 V 1.531067 2.760474 126 V 1.622113 2.793462 127 V 1.647108 2.765030 128 V 1.665558 2.877734 129 V 1.713885 2.911170 130 V 1.736646 2.905694 131 V 1.771969 2.929461 132 V 1.775587 3.074904 133 V 1.795621 3.099240 134 V 1.855933 3.224032 135 V 1.862777 3.107627 136 V 1.899399 3.317368 137 V 1.915606 3.229692 138 V 1.931430 3.860300 139 V 1.969220 3.391359 140 V 1.987790 3.402576 141 V 1.993951 3.617249 142 V 2.005370 3.415485 143 V 2.027546 3.666245 144 V 2.032403 3.533178 145 V 2.057475 3.452225 146 V 2.104190 3.470974 147 V 2.128639 3.540893 148 V 2.158756 3.709482 149 V 2.163801 3.695931 150 V 2.218038 3.479222 151 V 2.240130 3.497992 152 V 2.258263 3.596300 153 V 2.270200 3.522972 154 V 2.304355 3.965327 155 V 2.314270 3.629665 156 V 2.320754 3.612405 157 V 2.385420 3.744548 158 V 2.409822 3.825968 159 V 2.411499 3.714465 160 V 2.445118 3.898510 161 V 2.457690 3.856382 162 V 2.484086 3.901022 163 V 2.525434 3.951443 164 V 2.547634 4.030062 165 V 2.595619 4.300141 166 V 2.629198 4.422979 167 V 2.673303 4.227647 168 V 2.691280 4.250886 169 V 2.698567 4.367737 170 V 2.704139 4.335440 171 V 2.737011 4.261353 172 V 2.756530 4.301620 173 V 2.834010 4.415764 174 V 2.849194 4.641369 175 V 2.859953 4.635444 176 V 2.945389 4.770575 177 V 3.118527 4.888255 178 V 3.142367 4.867295 179 V 4.014549 10.856275 180 V 4.145365 10.684772 181 V 4.149617 10.153377 182 V 4.251750 10.325605 183 V 4.276321 10.302862 184 V 4.373830 10.564934 185 V 4.412380 10.414655 186 V 4.467995 10.422237 187 V 4.512070 10.458672 188 V 4.677910 10.784247 189 V 4.941000 11.865064 Total kinetic energy from orbitals= 4.958094440865D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.526 -0.001 175.145 1.192 0.004 128.425 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018759280 0.018687962 0.000428336 2 6 -0.018765164 -0.018684806 0.000421703 3 1 0.000351950 -0.000821738 -0.002242173 4 1 0.000352133 0.000821977 -0.002242813 5 6 0.000893781 -0.008983364 0.012535285 6 1 -0.008482881 0.000240710 -0.003088145 7 1 0.004648628 0.001711050 -0.004545084 8 6 0.000894994 0.008982420 0.012541585 9 1 0.004647869 -0.001710415 -0.004547383 10 1 -0.008482830 -0.000238911 -0.003087904 11 6 -0.021051570 0.000003490 -0.021550354 12 6 0.001343451 0.021229662 0.022371841 13 6 0.001342199 -0.021241901 0.022363560 14 1 0.007454079 -0.000000401 -0.001846334 15 1 0.003596684 0.005366115 -0.009565356 16 1 0.000674169 -0.000000987 0.008315068 17 6 0.019807331 -0.001093622 -0.007027722 18 1 -0.004470343 0.000257666 0.000203468 19 6 0.019803424 0.001098036 -0.007025937 20 1 -0.004469453 -0.000259418 0.000203720 21 8 0.007543162 0.017450263 -0.001524626 22 8 0.007539050 -0.017451579 -0.001530250 23 1 0.003588617 -0.005362209 -0.009560486 ------------------------------------------------------------------- Cartesian Forces: Max 0.022371841 RMS 0.010077391 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015323326 RMS 0.003645107 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16924 0.18887 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40717 0.40995 0.43345 Eigenvectors required to have negative eigenvalues: R20 R24 D69 D74 D97 1 0.55209 0.55203 -0.18644 0.18643 0.13882 D86 R19 D66 D73 D8 1 -0.13882 -0.13839 -0.11768 0.11767 -0.11476 RFO step: Lambda0=4.433002350D-03 Lambda=-1.42246785D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191307 RMS(Int)= 0.00050429 Iteration 2 RMS(Cart)= 0.00052626 RMS(Int)= 0.00021441 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65760 -0.01366 0.00000 -0.00168 -0.00220 2.65540 R2 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R3 2.62797 0.01532 0.00000 -0.00358 -0.00383 2.62414 R4 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R5 2.62798 0.01532 0.00000 -0.00358 -0.00383 2.62415 R6 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R7 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R8 2.91200 0.00338 0.00000 0.02077 0.02069 2.93270 R9 2.84863 0.00304 0.00000 0.00834 0.00847 2.85710 R10 4.29220 0.00202 0.00000 0.05760 0.05766 4.34987 R11 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R12 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R13 2.84864 0.00304 0.00000 0.00834 0.00846 2.85711 R14 4.29184 0.00202 0.00000 0.05763 0.05769 4.34953 R15 2.07410 -0.00233 0.00000 -0.00115 -0.00142 2.07268 R16 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R17 2.74459 -0.01321 0.00000 -0.03748 -0.03753 2.70706 R18 2.74458 -0.01321 0.00000 -0.03748 -0.03753 2.70706 R19 2.64723 0.00406 0.00000 -0.01756 -0.01701 2.63022 R20 4.05237 0.00079 0.00000 0.17511 0.17528 4.22765 R21 2.66903 -0.00857 0.00000 -0.02611 -0.02631 2.64272 R22 2.02849 0.00229 0.00000 0.00378 0.00378 2.03227 R23 2.02847 0.00229 0.00000 0.00378 0.00378 2.03226 R24 4.05261 0.00079 0.00000 0.17510 0.17527 4.22788 R25 2.66899 -0.00857 0.00000 -0.02610 -0.02630 2.64269 R26 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R27 2.05900 -0.00042 0.00000 -0.00085 -0.00085 2.05815 A1 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09461 A2 2.05850 -0.00022 0.00000 0.00588 0.00565 2.06415 A3 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A4 2.09699 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A5 2.05848 -0.00022 0.00000 0.00588 0.00565 2.06413 A6 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A7 1.84595 -0.00035 0.00000 -0.00171 -0.00183 1.84412 A8 1.93015 0.00093 0.00000 0.00724 0.00706 1.93721 A9 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92198 A10 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90926 A11 1.88376 0.00038 0.00000 -0.00509 -0.00513 1.87862 A12 1.96885 -0.00115 0.00000 -0.00094 -0.00130 1.96755 A13 2.14653 -0.00067 0.00000 0.00472 0.00486 2.15139 A14 1.91228 0.00039 0.00000 -0.00331 -0.00302 1.90925 A15 1.93016 0.00093 0.00000 0.00724 0.00705 1.93721 A16 1.96887 -0.00116 0.00000 -0.00095 -0.00131 1.96756 A17 1.84594 -0.00035 0.00000 -0.00170 -0.00182 1.84412 A18 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87862 A19 1.91819 -0.00015 0.00000 0.00340 0.00378 1.92198 A20 2.14665 -0.00067 0.00000 0.00471 0.00485 2.15150 A21 2.02283 -0.00537 0.00000 -0.05675 -0.05655 1.96628 A22 1.89786 -0.00030 0.00000 0.00783 0.00759 1.90545 A23 1.89787 -0.00031 0.00000 0.00782 0.00758 1.90545 A24 1.88855 0.00114 0.00000 0.01768 0.01732 1.90587 A25 1.88856 0.00115 0.00000 0.01768 0.01732 1.90587 A26 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A27 1.88088 -0.00063 0.00000 -0.00867 -0.00862 1.87226 A28 1.90598 -0.00242 0.00000 -0.00155 -0.00170 1.90427 A29 2.30114 -0.00511 0.00000 -0.03760 -0.03739 2.26375 A30 1.79125 0.00538 0.00000 0.01993 0.01978 1.81103 A31 1.53303 0.00303 0.00000 0.00494 0.00428 1.53731 A32 1.94093 0.00391 0.00000 0.03389 0.03380 1.97473 A33 2.30121 -0.00511 0.00000 -0.03762 -0.03741 2.26381 A34 1.88091 -0.00063 0.00000 -0.00870 -0.00864 1.87227 A35 1.90600 -0.00242 0.00000 -0.00155 -0.00170 1.90430 A36 1.53279 0.00303 0.00000 0.00501 0.00434 1.53714 A37 1.94096 0.00391 0.00000 0.03389 0.03379 1.97476 A38 1.79124 0.00538 0.00000 0.01994 0.01979 1.81102 A39 1.07243 -0.00008 0.00000 -0.00571 -0.00590 1.06653 A40 1.81214 -0.00011 0.00000 -0.00102 -0.00104 1.81110 A41 1.81216 -0.00011 0.00000 -0.00102 -0.00103 1.81112 A42 2.09762 -0.00051 0.00000 0.00064 0.00114 2.09876 A43 1.66905 0.00668 0.00000 0.03129 0.03106 1.70011 A44 2.10637 -0.00134 0.00000 -0.01238 -0.01280 2.09357 A45 1.69717 -0.00309 0.00000 -0.03398 -0.03405 1.66312 A46 2.00367 0.00024 0.00000 0.01006 0.01001 2.01368 A47 1.71087 0.00004 0.00000 0.00502 0.00553 1.71640 A48 2.09764 -0.00051 0.00000 0.00063 0.00113 2.09878 A49 1.66899 0.00668 0.00000 0.03129 0.03107 1.70006 A50 2.10637 -0.00134 0.00000 -0.01238 -0.01279 2.09358 A51 1.69711 -0.00309 0.00000 -0.03398 -0.03404 1.66307 A52 2.00369 0.00024 0.00000 0.01005 0.01000 2.01370 A53 1.71089 0.00004 0.00000 0.00502 0.00553 1.71642 A54 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A55 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 D1 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D2 -2.96990 0.00233 0.00000 0.03187 0.03214 -2.93776 D3 2.96996 -0.00234 0.00000 -0.03189 -0.03215 2.93781 D4 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D5 0.61604 0.00369 0.00000 -0.00947 -0.00929 0.60674 D6 -1.15995 0.00333 0.00000 0.01117 0.01148 -1.14847 D7 -2.95422 -0.00061 0.00000 -0.01162 -0.01132 -2.96554 D8 -2.69903 0.00134 0.00000 -0.04102 -0.04100 -2.74003 D9 1.80817 0.00098 0.00000 -0.02037 -0.02023 1.78794 D10 0.01391 -0.00297 0.00000 -0.04316 -0.04303 -0.02913 D11 -0.61608 -0.00369 0.00000 0.00947 0.00929 -0.60679 D12 1.16000 -0.00334 0.00000 -0.01119 -0.01149 1.14851 D13 2.95428 0.00061 0.00000 0.01159 0.01130 2.96558 D14 2.69899 -0.00134 0.00000 0.04103 0.04101 2.74000 D15 -1.80811 -0.00098 0.00000 0.02037 0.02023 -1.78789 D16 -0.01383 0.00297 0.00000 0.04315 0.04302 0.02919 D17 -2.53229 -0.00023 0.00000 0.02017 0.02027 -2.51202 D18 -0.46337 0.00052 0.00000 0.01905 0.01930 -0.44406 D19 1.72176 -0.00041 0.00000 0.02540 0.02542 1.74718 D20 -2.02810 -0.00035 0.00000 -0.00017 -0.00007 -2.02817 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 2.15616 -0.00034 0.00000 0.00921 0.00936 2.16552 D23 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D24 2.02810 0.00035 0.00000 0.00017 0.00007 2.02817 D25 -2.09891 0.00001 0.00000 0.00937 0.00942 -2.08949 D26 2.09892 -0.00001 0.00000 -0.00938 -0.00943 2.08949 D27 -2.15617 0.00034 0.00000 -0.00920 -0.00935 -2.16553 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.74962 -0.00349 0.00000 -0.00006 -0.00007 -2.74969 D30 -0.98950 0.00238 0.00000 0.01612 0.01587 -0.97363 D31 0.79670 0.00094 0.00000 0.00709 0.00711 0.80381 D32 1.52835 -0.00320 0.00000 0.00298 0.00295 1.53129 D33 -2.99472 0.00267 0.00000 0.01917 0.01889 -2.97583 D34 -1.20851 0.00123 0.00000 0.01013 0.01013 -1.19839 D35 -0.58686 -0.00322 0.00000 0.01124 0.01105 -0.57581 D36 1.17326 0.00265 0.00000 0.02742 0.02699 1.20026 D37 2.95947 0.00120 0.00000 0.01838 0.01823 2.97770 D38 0.50836 -0.00079 0.00000 -0.02371 -0.02384 0.48452 D39 -1.20926 -0.00071 0.00000 -0.02210 -0.02220 -1.23146 D40 0.46346 -0.00052 0.00000 -0.01906 -0.01931 0.44415 D41 2.53237 0.00023 0.00000 -0.02018 -0.02027 2.51210 D42 -1.72169 0.00041 0.00000 -0.02540 -0.02542 -1.74711 D43 0.58687 0.00322 0.00000 -0.01123 -0.01105 0.57582 D44 -1.17335 -0.00265 0.00000 -0.02740 -0.02698 -1.20032 D45 -2.95955 -0.00120 0.00000 -0.01836 -0.01821 -2.97777 D46 -1.52834 0.00320 0.00000 -0.00298 -0.00294 -1.53128 D47 2.99463 -0.00267 0.00000 -0.01915 -0.01887 2.97576 D48 1.20842 -0.00123 0.00000 -0.01011 -0.01011 1.19831 D49 2.74965 0.00349 0.00000 0.00005 0.00006 2.74972 D50 0.98943 -0.00238 0.00000 -0.01612 -0.01586 0.97357 D51 -0.79677 -0.00094 0.00000 -0.00708 -0.00710 -0.80387 D52 -0.50841 0.00079 0.00000 0.02371 0.02385 -0.48457 D53 1.20918 0.00071 0.00000 0.02210 0.02220 1.23137 D54 -2.58749 -0.00006 0.00000 -0.00314 -0.00324 -2.59073 D55 2.58760 0.00006 0.00000 0.00312 0.00322 2.59081 D56 -0.45633 -0.00258 0.00000 -0.01374 -0.01388 -0.47022 D57 -1.56443 -0.00246 0.00000 -0.00748 -0.00743 -1.57186 D58 1.56452 0.00246 0.00000 0.00746 0.00741 1.57194 D59 0.45642 0.00257 0.00000 0.01372 0.01387 0.47029 D60 1.98682 0.00038 0.00000 -0.00156 -0.00165 1.98517 D61 -2.08564 -0.00575 0.00000 -0.05531 -0.05563 -2.14127 D62 -0.05719 -0.00152 0.00000 -0.02046 -0.02050 -0.07769 D63 -1.98680 -0.00038 0.00000 0.00155 0.00164 -1.98516 D64 2.08565 0.00575 0.00000 0.05532 0.05563 2.14128 D65 0.05721 0.00152 0.00000 0.02046 0.02050 0.07770 D66 1.80647 0.00098 0.00000 -0.02192 -0.02161 1.78486 D67 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D68 -1.93343 -0.00478 0.00000 -0.01811 -0.01786 -1.95129 D69 -2.54327 0.00576 0.00000 -0.00380 -0.00374 -2.54701 D70 1.93349 0.00478 0.00000 0.01811 0.01786 1.95135 D71 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D72 -0.00024 0.00000 0.00000 0.00006 0.00006 -0.00018 D73 -1.80667 -0.00098 0.00000 0.02197 0.02166 -1.78501 D74 2.54305 -0.00576 0.00000 0.00386 0.00380 2.54685 D75 -1.01692 0.00249 0.00000 0.01742 0.01717 -0.99975 D76 1.10285 0.00276 0.00000 0.01805 0.01766 1.12051 D77 3.13477 0.00234 0.00000 0.02200 0.02169 -3.12672 D78 -3.02754 0.00299 0.00000 0.01345 0.01350 -3.01404 D79 -0.90777 0.00326 0.00000 0.01408 0.01399 -0.89377 D80 1.12415 0.00284 0.00000 0.01803 0.01803 1.14217 D81 1.31389 -0.00196 0.00000 -0.02337 -0.02343 1.29046 D82 -2.84952 -0.00168 0.00000 -0.02273 -0.02294 -2.87246 D83 -0.81761 -0.00211 0.00000 -0.01878 -0.01891 -0.83652 D84 -0.03617 -0.00082 0.00000 -0.01265 -0.01256 -0.04873 D85 1.95619 0.00009 0.00000 -0.01347 -0.01344 1.94274 D86 -2.71074 0.00651 0.00000 0.00811 0.00836 -2.70238 D87 1.01685 -0.00249 0.00000 -0.01742 -0.01717 0.99969 D88 -1.10292 -0.00276 0.00000 -0.01805 -0.01765 -1.12057 D89 -3.13485 -0.00234 0.00000 -0.02199 -0.02168 3.12666 D90 -1.31395 0.00196 0.00000 0.02337 0.02343 -1.29051 D91 2.84947 0.00168 0.00000 0.02274 0.02294 2.87241 D92 0.81754 0.00211 0.00000 0.01879 0.01892 0.83646 D93 3.02751 -0.00299 0.00000 -0.01345 -0.01351 3.01400 D94 0.90774 -0.00326 0.00000 -0.01409 -0.01400 0.89374 D95 -1.12419 -0.00284 0.00000 -0.01803 -0.01803 -1.14222 D96 0.03614 0.00082 0.00000 0.01264 0.01255 0.04869 D97 2.71092 -0.00651 0.00000 -0.00815 -0.00841 2.70252 D98 -1.95626 -0.00008 0.00000 0.01350 0.01347 -1.94279 Item Value Threshold Converged? Maximum Force 0.015323 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121727 0.001800 NO RMS Displacement 0.031916 0.001200 NO Predicted change in Energy=-4.920813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453213 0.251725 0.024653 2 6 0 0.453301 1.656901 0.024861 3 1 0 -0.131011 -0.291959 -0.713723 4 1 0 -0.130864 2.200882 -0.713342 5 6 0 1.815696 0.177948 2.138368 6 1 0 2.801350 -0.216303 2.426989 7 1 0 1.112743 -0.188147 2.904634 8 6 0 1.815813 1.729864 2.138582 9 1 0 1.112916 2.095851 2.904951 10 1 0 2.801524 2.123887 2.427319 11 6 0 4.909895 0.954000 1.053054 12 6 0 3.215277 1.650180 -0.300608 13 6 0 3.215237 0.258329 -0.300802 14 1 0 4.762685 0.953863 2.139947 15 1 0 2.944836 -0.428594 -1.082823 16 1 0 5.971127 0.953986 0.769762 17 6 0 1.390699 2.314341 0.810594 18 1 0 1.526769 3.390162 0.709145 19 6 0 1.390493 -0.406080 0.810216 20 1 0 1.526451 -1.481880 0.708415 21 8 0 4.272493 -0.199599 0.491780 22 8 0 4.272597 2.107802 0.492088 23 1 0 2.945042 2.337297 -1.082522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405176 0.000000 3 H 1.087249 2.164482 0.000000 4 H 2.164485 1.087248 2.492841 0.000000 5 C 2.515868 2.917248 3.484954 4.001701 0.000000 6 H 3.391757 3.846095 4.297504 4.929740 1.100113 7 H 2.987098 3.483124 3.827559 4.510406 1.102421 8 C 2.917237 2.515866 4.001692 3.484951 1.551916 9 H 3.483121 2.987087 4.510410 3.827541 2.181720 10 H 3.846083 3.391759 4.929728 4.297509 2.200461 11 C 4.627398 4.627362 5.484948 5.484899 3.369604 12 C 3.112952 2.781094 3.891043 3.416180 3.174097 13 C 2.781140 3.112933 3.416241 3.891027 2.813312 14 H 4.851702 4.851664 5.800325 5.800270 3.047423 15 H 2.810253 3.432782 3.100925 4.063322 3.466831 16 H 5.612106 5.612073 6.402281 6.402237 4.443300 17 C 2.398118 1.388640 3.381117 2.156481 2.551035 18 H 3.386862 2.150528 4.281449 2.487087 3.527673 19 C 1.388636 2.398124 2.156476 3.381125 1.511910 20 H 2.150524 3.386863 2.487080 4.281450 2.209854 21 O 3.874119 4.272099 4.566467 5.157924 2.981550 22 O 4.272143 3.874098 5.157964 4.566420 3.531421 23 H 3.432879 2.810340 4.063386 3.100984 4.038854 6 7 8 9 10 6 H 0.000000 7 H 1.755088 0.000000 8 C 2.200461 2.181721 0.000000 9 H 2.902639 2.283998 1.102421 0.000000 10 H 2.340190 2.902638 1.100113 1.755082 0.000000 11 C 2.775476 4.376210 3.369522 4.376116 2.775332 12 C 3.330897 4.251314 2.813271 3.859294 2.799495 13 C 2.799539 3.859358 3.174019 4.251246 3.330782 14 H 2.301850 3.900129 3.047332 3.900023 2.301671 15 H 3.519152 4.394791 4.038698 5.062716 4.342441 16 H 3.763437 5.428263 4.443229 5.428176 3.763316 17 C 3.317654 3.274860 1.511915 2.123966 2.154181 18 H 4.193105 4.218516 2.209847 2.582262 2.486076 19 C 2.154179 2.123965 2.551021 3.274847 3.317644 20 H 2.486071 2.582301 3.527663 4.218524 4.193089 21 O 2.430961 3.975678 3.531297 4.590796 3.362833 22 O 3.363015 4.590908 2.981538 3.975630 2.430933 23 H 4.342601 5.062865 3.466936 4.394875 3.519250 11 12 13 14 15 11 C 0.000000 12 C 2.277893 0.000000 13 C 2.277883 1.391851 0.000000 14 H 1.096817 2.972480 2.972477 0.000000 15 H 3.214809 2.237477 1.075424 3.949938 0.000000 16 H 1.098393 3.037283 3.037264 1.826948 3.808154 17 C 3.780748 2.237178 2.965017 3.871481 3.677508 18 H 4.183145 2.626441 3.698553 4.295800 4.450276 19 C 3.780870 2.965126 2.237295 3.871603 2.449507 20 H 4.183298 3.698657 2.626565 4.295968 2.515901 21 O 1.432516 2.273162 1.398454 2.070560 2.072314 22 O 1.432512 1.398466 2.273155 2.070556 3.267506 23 H 3.214785 1.075428 2.237454 3.949939 2.765891 16 17 18 19 20 16 H 0.000000 17 C 4.778342 0.000000 18 H 5.068624 1.089126 0.000000 19 C 4.778454 2.720421 3.800031 0.000000 20 H 5.068762 3.800021 4.872041 1.089125 0.000000 21 O 2.072049 3.837482 4.524669 2.906881 3.038408 22 O 2.072052 2.906792 3.038278 3.837620 4.524813 23 H 3.808109 2.449571 2.515967 3.677662 4.450390 21 22 23 21 O 0.000000 22 O 2.307400 0.000000 23 H 3.267475 2.072309 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.068043 -0.702438 -0.708375 2 6 0 -2.067970 0.702738 -0.708213 3 1 0 -2.641573 -1.246152 -1.455066 4 1 0 -2.641453 1.246688 -1.454766 5 6 0 -0.736125 -0.776132 1.424735 6 1 0 0.245276 -1.170364 1.727527 7 1 0 -1.450032 -1.142207 2.180816 8 6 0 -0.736025 0.775784 1.424900 9 1 0 -1.449883 1.141791 2.181059 10 1 0 0.245424 1.169826 1.727782 11 6 0 2.373369 -0.000087 0.384047 12 6 0 0.698405 0.696032 -0.993890 13 6 0 0.698380 -0.695819 -0.994039 14 1 0 2.210529 -0.000189 1.468708 15 1 0 0.439269 -1.382771 -1.779848 16 1 0 3.438568 -0.000101 0.116060 17 6 0 -1.141985 1.360213 0.090911 18 1 0 -1.004478 2.436031 -0.008606 19 6 0 -1.142161 -1.360208 0.090620 20 1 0 -1.004743 -2.436010 -0.009177 21 8 0 1.744122 -1.153711 -0.186306 22 8 0 1.744201 1.153690 -0.186073 23 1 0 0.439447 1.383120 -1.779636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063225 1.0592166 0.9899686 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.2999404201 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000017 0.006233 -0.000004 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813203 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0093 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 -0.008258288 0.006050949 0.001195084 2 6 -0.008260355 -0.006050067 0.001193094 3 1 0.000581275 -0.000240200 -0.001145631 4 1 0.000581482 0.000240345 -0.001145974 5 6 -0.000205594 -0.002876806 0.004855247 6 1 -0.003324362 -0.000539689 -0.001799140 7 1 0.001507359 0.000581975 -0.001407794 8 6 -0.000205173 0.002876465 0.004857885 9 1 0.001506807 -0.000581966 -0.001408741 10 1 -0.003324502 0.000541106 -0.001799024 11 6 -0.007252998 0.000001313 -0.007834331 12 6 -0.000815704 0.009556208 0.009121731 13 6 -0.000819198 -0.009562233 0.009118571 14 1 0.003957287 -0.000000880 0.000138050 15 1 0.001637504 0.002791903 -0.004255208 16 1 0.000424729 -0.000000309 0.003740938 17 6 0.008645767 -0.000585709 -0.003670113 18 1 -0.002390249 0.000226539 0.000482841 19 6 0.008644586 0.000588174 -0.003669690 20 1 -0.002390161 -0.000227164 0.000483221 21 8 0.004064523 0.005747376 -0.001398051 22 8 0.004063095 -0.005747475 -0.001400333 23 1 0.001632170 -0.002789855 -0.004252632 ------------------------------------------------------------------- Cartesian Forces: Max 0.009562233 RMS 0.004102992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005755790 RMS 0.001409133 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23091 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28270 0.29836 0.30386 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38925 Eigenvalues --- 0.40713 0.40994 0.43289 Eigenvectors required to have negative eigenvalues: R20 R24 D69 D74 D97 1 0.55581 0.55575 -0.18266 0.18264 0.14311 D86 R19 D66 D73 D8 1 -0.14311 -0.13455 -0.11440 0.11439 -0.11013 RFO step: Lambda0=7.669340200D-04 Lambda=-3.69034909D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752834 RMS(Int)= 0.00035369 Iteration 2 RMS(Cart)= 0.00034754 RMS(Int)= 0.00016669 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65540 -0.00454 0.00000 0.00382 0.00355 2.65895 R2 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R3 2.62414 0.00576 0.00000 -0.00474 -0.00487 2.61927 R4 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R5 2.62415 0.00576 0.00000 -0.00475 -0.00488 2.61927 R6 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R7 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R8 2.93270 0.00133 0.00000 0.01205 0.01198 2.94467 R9 2.85710 0.00125 0.00000 0.00509 0.00514 2.86223 R10 4.34987 0.00153 0.00000 0.07376 0.07376 4.42363 R11 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R12 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R13 2.85711 0.00125 0.00000 0.00508 0.00513 2.86223 R14 4.34953 0.00153 0.00000 0.07388 0.07388 4.42341 R15 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R16 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R17 2.70706 -0.00402 0.00000 -0.01496 -0.01507 2.69199 R18 2.70706 -0.00402 0.00000 -0.01495 -0.01507 2.69199 R19 2.63022 0.00241 0.00000 -0.00818 -0.00775 2.62246 R20 4.22765 0.00083 0.00000 0.12843 0.12856 4.35622 R21 2.64272 -0.00220 0.00000 -0.01146 -0.01146 2.63126 R22 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R23 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R24 4.22788 0.00084 0.00000 0.12827 0.12841 4.35628 R25 2.64269 -0.00220 0.00000 -0.01145 -0.01144 2.63125 R26 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R27 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 A1 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A2 2.06415 -0.00015 0.00000 0.00346 0.00333 2.06748 A3 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A4 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A5 2.06413 -0.00015 0.00000 0.00347 0.00334 2.06748 A6 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A7 1.84412 -0.00013 0.00000 -0.00039 -0.00046 1.84367 A8 1.93721 0.00030 0.00000 0.01026 0.01012 1.94733 A9 1.92198 -0.00001 0.00000 -0.00741 -0.00717 1.91482 A10 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90709 A11 1.87862 0.00009 0.00000 -0.00033 -0.00036 1.87826 A12 1.96755 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A13 2.15139 0.00000 0.00000 0.00513 0.00496 2.15635 A14 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A15 1.93721 0.00030 0.00000 0.01025 0.01012 1.94733 A16 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A17 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A18 1.87862 0.00009 0.00000 -0.00033 -0.00036 1.87826 A19 1.92198 -0.00001 0.00000 -0.00741 -0.00716 1.91482 A20 2.15150 0.00000 0.00000 0.00510 0.00492 2.15642 A21 1.96628 -0.00221 0.00000 -0.04333 -0.04329 1.92299 A22 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A23 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A24 1.90587 0.00048 0.00000 0.01019 0.01011 1.91597 A25 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A26 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A27 1.87226 -0.00033 0.00000 -0.00653 -0.00652 1.86575 A28 1.90427 -0.00096 0.00000 -0.00062 -0.00086 1.90341 A29 2.26375 -0.00235 0.00000 -0.03651 -0.03633 2.22742 A30 1.81103 0.00234 0.00000 0.03136 0.03128 1.84231 A31 1.53731 0.00144 0.00000 0.00827 0.00777 1.54508 A32 1.97473 0.00161 0.00000 0.02149 0.02101 1.99573 A33 2.26381 -0.00235 0.00000 -0.03655 -0.03637 2.22743 A34 1.87227 -0.00033 0.00000 -0.00653 -0.00651 1.86576 A35 1.90430 -0.00096 0.00000 -0.00064 -0.00088 1.90342 A36 1.53714 0.00144 0.00000 0.00839 0.00789 1.54503 A37 1.97476 0.00161 0.00000 0.02147 0.02098 1.99574 A38 1.81102 0.00234 0.00000 0.03137 0.03130 1.84232 A39 1.06653 -0.00019 0.00000 -0.00781 -0.00789 1.05864 A40 1.81110 -0.00015 0.00000 -0.00278 -0.00277 1.80833 A41 1.81112 -0.00015 0.00000 -0.00278 -0.00278 1.80835 A42 2.09876 -0.00030 0.00000 0.00095 0.00119 2.09995 A43 1.70011 0.00292 0.00000 0.02259 0.02246 1.72257 A44 2.09357 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A45 1.66312 -0.00130 0.00000 -0.02537 -0.02533 1.63779 A46 2.01368 0.00020 0.00000 0.00482 0.00493 2.01861 A47 1.71640 0.00018 0.00000 0.01636 0.01659 1.73298 A48 2.09878 -0.00030 0.00000 0.00094 0.00118 2.09995 A49 1.70006 0.00292 0.00000 0.02262 0.02249 1.72255 A50 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A51 1.66307 -0.00130 0.00000 -0.02534 -0.02530 1.63777 A52 2.01370 0.00020 0.00000 0.00481 0.00492 2.01861 A53 1.71642 0.00018 0.00000 0.01636 0.01659 1.73300 A54 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 A55 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.93776 0.00118 0.00000 0.03708 0.03724 -2.90052 D3 2.93781 -0.00118 0.00000 -0.03712 -0.03728 2.90053 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 0.60674 0.00163 0.00000 -0.00763 -0.00751 0.59924 D6 -1.14847 0.00144 0.00000 0.00814 0.00825 -1.14022 D7 -2.96554 -0.00042 0.00000 -0.02221 -0.02193 -2.98746 D8 -2.74003 0.00045 0.00000 -0.04460 -0.04459 -2.78461 D9 1.78794 0.00026 0.00000 -0.02884 -0.02882 1.75912 D10 -0.02913 -0.00160 0.00000 -0.05918 -0.05900 -0.08813 D11 -0.60679 -0.00163 0.00000 0.00766 0.00754 -0.59925 D12 1.14851 -0.00144 0.00000 -0.00816 -0.00827 1.14023 D13 2.96558 0.00042 0.00000 0.02217 0.02188 2.98747 D14 2.74000 -0.00045 0.00000 0.04463 0.04461 2.78461 D15 -1.78789 -0.00026 0.00000 0.02881 0.02880 -1.75909 D16 0.02919 0.00160 0.00000 0.05914 0.05895 0.08814 D17 -2.51202 0.00020 0.00000 0.02311 0.02322 -2.48881 D18 -0.44406 0.00046 0.00000 0.02550 0.02573 -0.41833 D19 1.74718 0.00017 0.00000 0.02734 0.02737 1.77456 D20 -2.02817 -0.00011 0.00000 -0.00408 -0.00403 -2.03221 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 2.16552 -0.00007 0.00000 -0.00199 -0.00190 2.16362 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D24 2.02817 0.00011 0.00000 0.00409 0.00405 2.03222 D25 -2.08949 0.00004 0.00000 0.00209 0.00214 -2.08735 D26 2.08949 -0.00004 0.00000 -0.00208 -0.00212 2.08737 D27 -2.16553 0.00007 0.00000 0.00201 0.00192 -2.16361 D28 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D29 -2.74969 -0.00157 0.00000 0.00069 0.00070 -2.74899 D30 -0.97363 0.00100 0.00000 0.01195 0.01187 -0.96177 D31 0.80381 0.00059 0.00000 0.01849 0.01862 0.82243 D32 1.53129 -0.00147 0.00000 0.00518 0.00513 1.53642 D33 -2.97583 0.00111 0.00000 0.01644 0.01629 -2.95954 D34 -1.19839 0.00070 0.00000 0.02298 0.02305 -1.17534 D35 -0.57581 -0.00147 0.00000 0.00838 0.00826 -0.56755 D36 1.20026 0.00110 0.00000 0.01964 0.01942 1.21968 D37 2.97770 0.00069 0.00000 0.02619 0.02617 3.00388 D38 0.48452 -0.00060 0.00000 -0.03151 -0.03150 0.45302 D39 -1.23146 -0.00048 0.00000 -0.02845 -0.02845 -1.25991 D40 0.44415 -0.00046 0.00000 -0.02555 -0.02577 0.41837 D41 2.51210 -0.00020 0.00000 -0.02315 -0.02326 2.48884 D42 -1.74711 -0.00017 0.00000 -0.02737 -0.02741 -1.77452 D43 0.57582 0.00147 0.00000 -0.00840 -0.00828 0.56754 D44 -1.20032 -0.00110 0.00000 -0.01961 -0.01939 -1.21971 D45 -2.97777 -0.00069 0.00000 -0.02614 -0.02613 -3.00390 D46 -1.53128 0.00147 0.00000 -0.00520 -0.00515 -1.53643 D47 2.97576 -0.00111 0.00000 -0.01640 -0.01625 2.95950 D48 1.19831 -0.00070 0.00000 -0.02293 -0.02299 1.17532 D49 2.74972 0.00157 0.00000 -0.00071 -0.00073 2.74899 D50 0.97357 -0.00100 0.00000 -0.01192 -0.01184 0.96174 D51 -0.80387 -0.00059 0.00000 -0.01845 -0.01858 -0.82245 D52 -0.48457 0.00060 0.00000 0.03153 0.03152 -0.45304 D53 1.23137 0.00048 0.00000 0.02847 0.02847 1.25985 D54 -2.59073 -0.00012 0.00000 -0.00450 -0.00453 -2.59526 D55 2.59081 0.00012 0.00000 0.00446 0.00450 2.59531 D56 -0.47022 -0.00106 0.00000 -0.01265 -0.01269 -0.48291 D57 -1.57186 -0.00082 0.00000 -0.00368 -0.00366 -1.57552 D58 1.57194 0.00082 0.00000 0.00366 0.00363 1.57557 D59 0.47029 0.00106 0.00000 0.01262 0.01266 0.48295 D60 1.98517 -0.00028 0.00000 -0.02239 -0.02241 1.96276 D61 -2.14127 -0.00278 0.00000 -0.06251 -0.06258 -2.20385 D62 -0.07769 -0.00102 0.00000 -0.04306 -0.04323 -0.12092 D63 -1.98516 0.00028 0.00000 0.02238 0.02240 -1.96276 D64 2.14128 0.00278 0.00000 0.06251 0.06257 2.20385 D65 0.07770 0.00102 0.00000 0.04305 0.04322 0.12092 D66 1.78486 0.00053 0.00000 -0.01255 -0.01251 1.77235 D67 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D68 -1.95129 -0.00209 0.00000 -0.03283 -0.03265 -1.98395 D69 -2.54701 0.00262 0.00000 0.02027 0.02012 -2.52688 D70 1.95135 0.00209 0.00000 0.03280 0.03263 1.98398 D71 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D72 -0.00018 0.00000 0.00000 0.00015 0.00015 -0.00003 D73 -1.78501 -0.00053 0.00000 0.01269 0.01265 -1.77236 D74 2.54685 -0.00262 0.00000 -0.02013 -0.01999 2.52686 D75 -0.99975 0.00104 0.00000 0.01176 0.01162 -0.98813 D76 1.12051 0.00101 0.00000 0.01168 0.01145 1.13196 D77 -3.12672 0.00097 0.00000 0.01419 0.01386 -3.11286 D78 -3.01404 0.00118 0.00000 0.00076 0.00084 -3.01320 D79 -0.89377 0.00115 0.00000 0.00068 0.00067 -0.89311 D80 1.14217 0.00111 0.00000 0.00319 0.00308 1.14525 D81 1.29046 -0.00100 0.00000 -0.02568 -0.02573 1.26473 D82 -2.87246 -0.00103 0.00000 -0.02576 -0.02590 -2.89836 D83 -0.83652 -0.00107 0.00000 -0.02325 -0.02349 -0.86000 D84 -0.04873 -0.00057 0.00000 -0.02683 -0.02684 -0.07558 D85 1.94274 -0.00021 0.00000 -0.01920 -0.01913 1.92362 D86 -2.70238 0.00289 0.00000 0.00992 0.01043 -2.69195 D87 0.99969 -0.00104 0.00000 -0.01175 -0.01161 0.98808 D88 -1.12057 -0.00101 0.00000 -0.01167 -0.01143 -1.13201 D89 3.12666 -0.00097 0.00000 -0.01417 -0.01384 3.11281 D90 -1.29051 0.00100 0.00000 0.02569 0.02574 -1.26477 D91 2.87241 0.00103 0.00000 0.02577 0.02591 2.89833 D92 0.83646 0.00107 0.00000 0.02327 0.02350 0.85996 D93 3.01400 -0.00118 0.00000 -0.00075 -0.00083 3.01316 D94 0.89374 -0.00115 0.00000 -0.00068 -0.00066 0.89308 D95 -1.14222 -0.00111 0.00000 -0.00318 -0.00307 -1.14529 D96 0.04869 0.00057 0.00000 0.02686 0.02688 0.07557 D97 2.70252 -0.00289 0.00000 -0.01003 -0.01055 2.69197 D98 -1.94279 0.00021 0.00000 0.01922 0.01915 -1.92365 Item Value Threshold Converged? Maximum Force 0.005756 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117870 0.001800 NO RMS Displacement 0.027487 0.001200 NO Predicted change in Energy=-1.624683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414151 0.250788 0.044014 2 6 0 0.414229 1.657843 0.044226 3 1 0 -0.151368 -0.289805 -0.712462 4 1 0 -0.151229 2.198727 -0.712085 5 6 0 1.804490 0.174793 2.140673 6 1 0 2.787566 -0.228171 2.408260 7 1 0 1.114875 -0.187891 2.915508 8 6 0 1.804589 1.733048 2.140900 9 1 0 1.115025 2.095594 2.915845 10 1 0 2.787718 2.135807 2.408600 11 6 0 4.941050 0.953981 1.044726 12 6 0 3.257234 1.648108 -0.300032 13 6 0 3.257177 0.260361 -0.300220 14 1 0 4.789121 0.953844 2.131943 15 1 0 2.980812 -0.396959 -1.107318 16 1 0 6.014702 0.953963 0.812121 17 6 0 1.355835 2.318143 0.817880 18 1 0 1.464395 3.397162 0.718418 19 6 0 1.355672 -0.409855 0.817478 20 1 0 1.464110 -1.488856 0.717687 21 8 0 4.323541 -0.194433 0.471015 22 8 0 4.323643 2.102601 0.471322 23 1 0 2.980944 2.305662 -1.106966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407055 0.000000 3 H 1.088259 2.164673 0.000000 4 H 2.164673 1.088259 2.488532 0.000000 5 C 2.516903 2.920163 3.490217 4.007416 0.000000 6 H 3.384104 3.844272 4.287195 4.925739 1.095637 7 H 2.988132 3.484522 3.843946 4.523096 1.098853 8 C 2.920162 2.516903 4.007415 3.490217 1.558255 9 H 3.484530 2.988132 4.523106 3.843945 2.183055 10 H 3.844267 3.384105 4.925733 4.287196 2.209999 11 C 4.689213 4.689192 5.528782 5.528751 3.412659 12 C 3.186534 2.863789 3.942611 3.477153 3.199713 13 C 2.863807 3.186527 3.477184 3.942605 2.841757 14 H 4.898377 4.898352 5.834872 5.834834 3.084642 15 H 2.886675 3.483620 3.158789 4.086989 3.501440 16 H 5.696544 5.696525 6.472382 6.472353 4.483083 17 C 2.399916 1.386059 3.378609 2.150883 2.558324 18 H 3.384894 2.140704 4.272216 2.468366 3.538663 19 C 1.386059 2.399918 2.150883 3.378612 1.514628 20 H 2.140704 3.384895 2.468364 4.272218 2.215508 21 O 3.957763 4.346929 4.629744 5.210616 3.044619 22 O 4.346946 3.957744 5.210632 4.629706 3.584593 23 H 3.483631 2.886682 4.086986 3.158777 4.058547 6 7 8 9 10 6 H 0.000000 7 H 1.748376 0.000000 8 C 2.210001 2.183055 0.000000 9 H 2.907735 2.283485 1.098853 0.000000 10 H 2.363978 2.907737 1.095637 1.748375 0.000000 11 C 2.809661 4.409457 3.412613 4.409403 2.809573 12 C 3.328040 4.277884 2.841750 3.889880 2.791949 13 C 2.791963 3.889896 3.199670 4.277846 3.327972 14 H 2.340882 3.926527 3.084585 3.926458 2.340766 15 H 3.524928 4.439432 4.058491 5.087221 4.337495 16 H 3.789393 5.453106 4.483043 5.453055 3.789317 17 C 3.326090 3.276937 1.514629 2.123435 2.148005 18 H 4.213002 4.219239 2.215505 2.577755 2.489762 19 C 2.148003 2.123436 2.558321 3.276939 3.326082 20 H 2.489759 2.577769 3.538662 4.219247 4.212993 21 O 2.472503 4.033748 3.584524 4.638533 3.397500 22 O 3.397610 4.638598 3.044617 4.033729 2.472491 23 H 4.337569 5.087269 3.501475 4.439457 3.524966 11 12 13 14 15 11 C 0.000000 12 C 2.263939 0.000000 13 C 2.263938 1.387747 0.000000 14 H 1.097781 2.956887 2.956888 0.000000 15 H 3.209184 2.215947 1.076965 3.948096 0.000000 16 H 1.098560 3.053252 3.053249 1.801104 3.835847 17 C 3.842676 2.305210 3.016574 3.921163 3.703878 18 H 4.261777 2.703832 3.753827 4.361382 4.475286 19 C 3.842737 3.016618 2.305246 3.921233 2.519144 20 H 4.261868 3.753877 2.703883 4.361490 2.612138 21 O 1.424540 2.264174 1.392399 2.072193 2.082084 22 O 1.424539 1.392401 2.264173 2.072190 3.247014 23 H 3.209180 1.076966 2.215942 3.948093 2.702621 16 17 18 19 20 16 H 0.000000 17 C 4.854488 0.000000 18 H 5.165588 1.089018 0.000000 19 C 4.854543 2.727999 3.809858 0.000000 20 H 5.165672 3.809857 4.886018 1.089018 0.000000 21 O 2.072484 3.903925 4.597334 2.995779 3.148448 22 O 2.072484 2.995738 3.148372 3.903987 4.597411 23 H 3.835840 2.519159 2.612149 3.703920 4.475322 21 22 23 21 O 0.000000 22 O 2.297034 0.000000 23 H 3.247009 2.082083 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.103606 -0.703453 -0.716505 2 6 0 -2.103570 0.703602 -0.716421 3 1 0 -2.648201 -1.244132 -1.488119 4 1 0 -2.648138 1.244400 -1.487972 5 6 0 -0.771152 -0.779213 1.417419 6 1 0 0.204245 -1.182123 1.711841 7 1 0 -1.481700 -1.141845 2.173128 8 6 0 -0.771101 0.779042 1.417503 9 1 0 -1.481620 1.141641 2.173256 10 1 0 0.204325 1.181855 1.711964 11 6 0 2.394199 -0.000036 0.407629 12 6 0 0.747790 0.693918 -0.982761 13 6 0 0.747774 -0.693829 -0.982821 14 1 0 2.212579 -0.000076 1.490282 15 1 0 0.493613 -1.351232 -1.797117 16 1 0 3.473813 -0.000044 0.204489 17 6 0 -1.183503 1.364002 0.082644 18 1 0 -1.072291 2.443015 -0.013911 19 6 0 -1.183583 -1.363997 0.082493 20 1 0 -1.072427 -2.443004 -0.014192 21 8 0 1.792649 -1.148521 -0.182655 22 8 0 1.792682 1.148513 -0.182560 23 1 0 0.493664 1.351388 -1.797014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097644 1.0247902 0.9593761 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1162952403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000030 0.005300 -0.000008 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546745 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0093 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 -0.001319701 0.000251309 -0.000001354 2 6 -0.001320559 -0.000251573 -0.000002400 3 1 -0.000001818 0.000008945 -0.000053423 4 1 -0.000001833 -0.000008932 -0.000053378 5 6 -0.000470409 0.000035996 0.000447558 6 1 -0.000232138 -0.000222953 -0.000409781 7 1 0.000004851 0.000012610 0.000041829 8 6 -0.000470262 -0.000036314 0.000448171 9 1 0.000004909 -0.000012733 0.000041787 10 1 -0.000232631 0.000223654 -0.000409856 11 6 0.000131879 0.000000051 -0.000640817 12 6 -0.000533514 0.001378713 0.001108592 13 6 -0.000533533 -0.001380481 0.001106762 14 1 0.000254409 -0.000000499 0.000345331 15 1 0.000290971 0.000357161 -0.000552471 16 1 0.000049560 -0.000000017 0.000215430 17 6 0.000990432 0.000059434 -0.000512368 18 1 -0.000296741 0.000081868 0.000328763 19 6 0.000989383 -0.000057891 -0.000512412 20 1 -0.000296393 -0.000081849 0.000328729 21 8 0.001351714 0.000041570 -0.000356004 22 8 0.001351701 -0.000041489 -0.000356483 23 1 0.000289722 -0.000356578 -0.000552203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380481 RMS 0.000542998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012746 RMS 0.000248917 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23043 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R20 R24 D69 D74 D97 1 0.55809 0.55808 -0.17999 0.17996 0.14544 D86 R19 D66 D73 D5 1 -0.14542 -0.13255 -0.11203 0.11200 -0.10535 RFO step: Lambda0=3.115249562D-06 Lambda=-2.23810056D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857170 RMS(Int)= 0.00007672 Iteration 2 RMS(Cart)= 0.00006868 RMS(Int)= 0.00004357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R2 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R3 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R4 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R5 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R6 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R7 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R8 2.94467 -0.00003 0.00000 0.00035 0.00032 2.94500 R9 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R10 4.42363 0.00052 0.00000 -0.00028 -0.00030 4.42333 R11 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R12 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R13 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R14 4.42341 0.00052 0.00000 -0.00010 -0.00012 4.42329 R15 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R16 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R17 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R18 2.69199 -0.00013 0.00000 0.00080 0.00076 2.69275 R19 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R20 4.35622 0.00064 0.00000 0.02347 0.02349 4.37971 R21 2.63126 0.00053 0.00000 0.00103 0.00109 2.63235 R22 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R23 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R24 4.35628 0.00064 0.00000 0.02337 0.02340 4.37968 R25 2.63125 0.00053 0.00000 0.00104 0.00110 2.63235 R26 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R27 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 A1 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A2 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A3 2.09916 0.00008 0.00000 0.00009 0.00010 2.09926 A4 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A5 2.06748 -0.00010 0.00000 0.00027 0.00026 2.06774 A6 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A7 1.84367 0.00003 0.00000 0.00027 0.00029 1.84395 A8 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A9 1.91482 0.00000 0.00000 -0.00492 -0.00495 1.90987 A10 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A11 1.87826 -0.00003 0.00000 0.00159 0.00160 1.87986 A12 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A13 2.15635 0.00021 0.00000 -0.00156 -0.00159 2.15476 A14 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A15 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A16 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A17 1.84367 0.00003 0.00000 0.00028 0.00029 1.84395 A18 1.87826 -0.00003 0.00000 0.00159 0.00161 1.87986 A19 1.91482 0.00000 0.00000 -0.00493 -0.00495 1.90986 A20 2.15642 0.00021 0.00000 -0.00162 -0.00165 2.15477 A21 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A22 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91911 A23 1.91640 -0.00023 0.00000 0.00259 0.00271 1.91910 A24 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A25 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A26 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A27 1.86575 -0.00010 0.00000 -0.00144 -0.00145 1.86430 A28 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A29 2.22742 -0.00024 0.00000 -0.00794 -0.00794 2.21949 A30 1.84231 0.00054 0.00000 0.01948 0.01952 1.86183 A31 1.54508 0.00016 0.00000 -0.00005 -0.00009 1.54499 A32 1.99573 0.00010 0.00000 -0.00078 -0.00085 1.99489 A33 2.22743 -0.00024 0.00000 -0.00795 -0.00795 2.21948 A34 1.86576 -0.00010 0.00000 -0.00144 -0.00145 1.86431 A35 1.90342 -0.00017 0.00000 -0.00081 -0.00092 1.90250 A36 1.54503 0.00016 0.00000 0.00001 -0.00003 1.54500 A37 1.99574 0.00010 0.00000 -0.00080 -0.00086 1.99488 A38 1.84232 0.00054 0.00000 0.01948 0.01952 1.86184 A39 1.05864 -0.00018 0.00000 0.00266 0.00265 1.06128 A40 1.80833 0.00013 0.00000 0.01434 0.01429 1.82262 A41 1.80835 0.00013 0.00000 0.01431 0.01427 1.82262 A42 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A43 1.72257 0.00058 0.00000 0.00438 0.00439 1.72696 A44 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A45 1.63779 -0.00025 0.00000 -0.00363 -0.00364 1.63414 A46 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01679 A47 1.73298 0.00002 0.00000 0.00630 0.00630 1.73928 A48 2.09995 -0.00011 0.00000 -0.00061 -0.00062 2.09934 A49 1.72255 0.00058 0.00000 0.00440 0.00441 1.72697 A50 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A51 1.63777 -0.00025 0.00000 -0.00360 -0.00362 1.63415 A52 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A53 1.73300 0.00002 0.00000 0.00629 0.00629 1.73929 A54 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A55 1.86684 -0.00004 0.00000 -0.00116 -0.00137 1.86546 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90052 0.00009 0.00000 0.00128 0.00129 -2.89923 D3 2.90053 -0.00009 0.00000 -0.00130 -0.00130 2.89923 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 0.59924 0.00025 0.00000 -0.00043 -0.00043 0.59880 D6 -1.14022 0.00022 0.00000 0.00128 0.00129 -1.13893 D7 -2.98746 -0.00015 0.00000 -0.00875 -0.00874 -2.99621 D8 -2.78461 0.00015 0.00000 -0.00184 -0.00185 -2.78646 D9 1.75912 0.00012 0.00000 -0.00013 -0.00013 1.75899 D10 -0.08813 -0.00025 0.00000 -0.01016 -0.01016 -0.09828 D11 -0.59925 -0.00025 0.00000 0.00045 0.00046 -0.59879 D12 1.14023 -0.00022 0.00000 -0.00129 -0.00130 1.13894 D13 2.98747 0.00015 0.00000 0.00874 0.00873 2.99620 D14 2.78461 -0.00015 0.00000 0.00185 0.00186 2.78647 D15 -1.75909 -0.00012 0.00000 0.00010 0.00010 -1.75899 D16 0.08814 0.00025 0.00000 0.01013 0.01013 0.09827 D17 -2.48881 0.00013 0.00000 0.00450 0.00448 -2.48433 D18 -0.41833 0.00011 0.00000 0.00606 0.00604 -0.41229 D19 1.77456 0.00015 0.00000 0.00488 0.00485 1.77940 D20 -2.03221 0.00000 0.00000 -0.00184 -0.00185 -2.03406 D21 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D22 2.16362 0.00000 0.00000 -0.00418 -0.00421 2.15940 D23 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D24 2.03222 0.00000 0.00000 0.00185 0.00186 2.03408 D25 -2.08735 0.00000 0.00000 -0.00234 -0.00236 -2.08971 D26 2.08737 0.00000 0.00000 0.00235 0.00236 2.08973 D27 -2.16361 0.00000 0.00000 0.00419 0.00422 -2.15938 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D29 -2.74899 -0.00025 0.00000 0.00045 0.00046 -2.74853 D30 -0.96177 0.00025 0.00000 0.00328 0.00330 -0.95847 D31 0.82243 0.00014 0.00000 0.00821 0.00821 0.83064 D32 1.53642 -0.00027 0.00000 0.00179 0.00179 1.53822 D33 -2.95954 0.00023 0.00000 0.00463 0.00464 -2.95490 D34 -1.17534 0.00012 0.00000 0.00955 0.00955 -1.16579 D35 -0.56755 -0.00029 0.00000 0.00037 0.00037 -0.56718 D36 1.21968 0.00022 0.00000 0.00320 0.00321 1.22289 D37 3.00388 0.00011 0.00000 0.00812 0.00812 3.01200 D38 0.45302 -0.00014 0.00000 -0.00676 -0.00674 0.44629 D39 -1.25991 -0.00019 0.00000 -0.01614 -0.01615 -1.27606 D40 0.41837 -0.00011 0.00000 -0.00611 -0.00609 0.41228 D41 2.48884 -0.00013 0.00000 -0.00455 -0.00453 2.48432 D42 -1.77452 -0.00015 0.00000 -0.00493 -0.00489 -1.77941 D43 0.56754 0.00029 0.00000 -0.00038 -0.00038 0.56716 D44 -1.21971 -0.00022 0.00000 -0.00317 -0.00318 -1.22290 D45 -3.00390 -0.00011 0.00000 -0.00810 -0.00810 -3.01200 D46 -1.53643 0.00027 0.00000 -0.00180 -0.00180 -1.53823 D47 2.95950 -0.00023 0.00000 -0.00460 -0.00461 2.95489 D48 1.17532 -0.00012 0.00000 -0.00953 -0.00953 1.16579 D49 2.74899 0.00025 0.00000 -0.00046 -0.00047 2.74852 D50 0.96174 -0.00025 0.00000 -0.00326 -0.00328 0.95846 D51 -0.82245 -0.00014 0.00000 -0.00819 -0.00819 -0.83064 D52 -0.45304 0.00014 0.00000 0.00679 0.00676 -0.44628 D53 1.25985 0.00019 0.00000 0.01620 0.01622 1.27606 D54 -2.59526 -0.00007 0.00000 0.00347 0.00353 -2.59173 D55 2.59531 0.00007 0.00000 -0.00351 -0.00358 2.59173 D56 -0.48291 -0.00017 0.00000 0.00293 0.00306 -0.47984 D57 -1.57552 -0.00002 0.00000 -0.00405 -0.00405 -1.57956 D58 1.57557 0.00002 0.00000 0.00401 0.00401 1.57957 D59 0.48295 0.00017 0.00000 -0.00297 -0.00311 0.47985 D60 1.96276 -0.00043 0.00000 -0.03487 -0.03483 1.92793 D61 -2.20385 -0.00038 0.00000 -0.03711 -0.03706 -2.24091 D62 -0.12092 -0.00025 0.00000 -0.03847 -0.03849 -0.15941 D63 -1.96276 0.00043 0.00000 0.03486 0.03482 -1.92793 D64 2.20385 0.00038 0.00000 0.03710 0.03705 2.24090 D65 0.12092 0.00025 0.00000 0.03846 0.03848 0.15941 D66 1.77235 0.00001 0.00000 -0.00495 -0.00496 1.76739 D67 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D68 -1.98395 -0.00049 0.00000 -0.02155 -0.02156 -2.00551 D69 -2.52688 0.00050 0.00000 0.01659 0.01658 -2.51030 D70 1.98398 0.00049 0.00000 0.02152 0.02153 2.00550 D71 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D72 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00003 D73 -1.77236 -0.00001 0.00000 0.00498 0.00500 -1.76736 D74 2.52686 -0.00050 0.00000 -0.01655 -0.01655 2.51031 D75 -0.98813 0.00011 0.00000 0.00180 0.00180 -0.98633 D76 1.13196 0.00004 0.00000 0.00113 0.00112 1.13308 D77 -3.11286 -0.00001 0.00000 -0.00053 -0.00055 -3.11342 D78 -3.01320 0.00010 0.00000 -0.00586 -0.00585 -3.01904 D79 -0.89311 0.00003 0.00000 -0.00653 -0.00653 -0.89964 D80 1.14525 -0.00002 0.00000 -0.00820 -0.00820 1.13706 D81 1.26473 -0.00010 0.00000 -0.00700 -0.00700 1.25773 D82 -2.89836 -0.00017 0.00000 -0.00767 -0.00768 -2.90604 D83 -0.86000 -0.00022 0.00000 -0.00933 -0.00935 -0.86935 D84 -0.07558 -0.00013 0.00000 -0.02402 -0.02403 -0.09961 D85 1.92362 -0.00006 0.00000 -0.01619 -0.01613 1.90749 D86 -2.69195 0.00041 0.00000 -0.00711 -0.00708 -2.69902 D87 0.98808 -0.00011 0.00000 -0.00176 -0.00176 0.98632 D88 -1.13201 -0.00004 0.00000 -0.00109 -0.00108 -1.13309 D89 3.11281 0.00001 0.00000 0.00057 0.00059 3.11341 D90 -1.26477 0.00010 0.00000 0.00703 0.00703 -1.25774 D91 2.89833 0.00017 0.00000 0.00770 0.00771 2.90604 D92 0.85996 0.00022 0.00000 0.00936 0.00939 0.86935 D93 3.01316 -0.00010 0.00000 0.00589 0.00588 3.01904 D94 0.89308 -0.00003 0.00000 0.00656 0.00656 0.89963 D95 -1.14529 0.00002 0.00000 0.00823 0.00823 -1.13706 D96 0.07557 0.00013 0.00000 0.02405 0.02405 0.09962 D97 2.69197 -0.00041 0.00000 0.00708 0.00704 2.69901 D98 -1.92365 0.00006 0.00000 0.01621 0.01616 -1.90749 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043352 0.001800 NO RMS Displacement 0.008558 0.001200 NO Predicted change in Energy=-1.122133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406693 0.250287 0.046425 2 6 0 0.406760 1.658340 0.046635 3 1 0 -0.158854 -0.289733 -0.710516 4 1 0 -0.158735 2.198640 -0.710145 5 6 0 1.799307 0.174723 2.141703 6 1 0 2.782688 -0.230758 2.403787 7 1 0 1.112329 -0.188022 2.918941 8 6 0 1.799385 1.733148 2.141935 9 1 0 1.112450 2.095730 2.919288 10 1 0 2.782808 2.138455 2.404127 11 6 0 4.952730 0.953955 1.041729 12 6 0 3.265737 1.648644 -0.298133 13 6 0 3.265666 0.259812 -0.298330 14 1 0 4.782512 0.953806 2.127189 15 1 0 2.986450 -0.390879 -1.110213 16 1 0 6.030320 0.953936 0.830517 17 6 0 1.349178 2.319087 0.819353 18 1 0 1.451204 3.399259 0.725042 19 6 0 1.349054 -0.410778 0.818943 20 1 0 1.450972 -1.490933 0.724315 21 8 0 4.346478 -0.193975 0.454212 22 8 0 4.346584 2.102112 0.454546 23 1 0 2.986568 2.299601 -1.109818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408053 0.000000 3 H 1.088313 2.165221 0.000000 4 H 2.165222 1.088313 2.488373 0.000000 5 C 2.516998 2.920551 3.490741 4.007893 0.000000 6 H 3.381407 3.843161 4.284277 4.924481 1.095509 7 H 2.990215 3.486692 3.846974 4.525707 1.098919 8 C 2.920553 2.516998 4.007895 3.490741 1.558425 9 H 3.486703 2.990225 4.525718 3.846984 2.183272 10 H 3.843158 3.381403 4.924477 4.284273 2.211873 11 C 4.706615 4.706613 5.544854 5.544852 3.429463 12 C 3.201289 2.879706 3.956664 3.492744 3.205567 13 C 2.879701 3.201285 3.492741 3.956662 2.848019 14 H 4.896153 4.896149 5.832329 5.832324 3.083292 15 H 2.898974 3.491761 3.172212 4.093636 3.507731 16 H 5.721459 5.721457 6.498258 6.498256 4.497538 17 C 2.401172 1.386302 3.379438 2.151203 2.559203 18 H 3.386377 2.140537 4.273380 2.468431 3.539171 19 C 1.386303 2.401172 2.151205 3.379438 1.515003 20 H 2.140538 3.386376 2.468433 4.273380 2.214664 21 O 3.985670 4.372478 4.654436 5.232330 3.077603 22 O 4.372478 3.985667 5.232329 4.654431 3.612471 23 H 3.491753 2.898966 4.093625 3.172202 4.061660 6 7 8 9 10 6 H 0.000000 7 H 1.748516 0.000000 8 C 2.211872 2.183273 0.000000 9 H 2.909979 2.283752 1.098919 0.000000 10 H 2.369212 2.909988 1.095509 1.748517 0.000000 11 C 2.822734 4.424558 3.429458 4.424548 2.822716 12 C 3.326539 4.284866 2.848027 3.897220 2.788430 13 C 2.788434 3.897211 3.205557 4.284857 3.326518 14 H 2.340725 3.924396 3.083284 3.924380 2.340705 15 H 3.523543 4.448322 4.061660 5.092345 4.334696 16 H 3.798130 5.463718 4.497533 5.463707 3.798113 17 C 3.326723 3.278713 1.515002 2.125007 2.144629 18 H 4.215217 4.218603 2.214664 2.574617 2.486387 19 C 2.144631 2.125006 2.559204 3.278721 3.326717 20 H 2.486390 2.574614 3.539171 4.218608 4.215211 21 O 2.499527 4.066281 3.612464 4.666720 3.418692 22 O 3.418713 4.666730 3.077603 4.066278 2.499517 23 H 4.334709 5.092341 3.507730 4.448323 3.523535 11 12 13 14 15 11 C 0.000000 12 C 2.263574 0.000000 13 C 2.263576 1.388832 0.000000 14 H 1.098726 2.943738 2.943738 0.000000 15 H 3.210247 2.212946 1.077272 3.938882 0.000000 16 H 1.098094 3.065842 3.065846 1.799551 3.852285 17 C 3.859873 2.317642 3.027004 3.919465 3.707802 18 H 4.282579 2.721041 3.767717 4.363928 4.482219 19 C 3.859871 3.027004 2.317627 3.919468 2.530436 20 H 4.282585 3.767720 2.721034 4.363939 2.633117 21 O 1.424942 2.264789 1.392981 2.075182 2.082276 22 O 1.424943 1.392979 2.264790 2.075181 3.242444 23 H 3.210251 1.077271 2.212950 3.938883 2.690480 16 17 18 19 20 16 H 0.000000 17 C 4.876151 0.000000 18 H 5.192208 1.089071 0.000000 19 C 4.876149 2.729864 3.812562 0.000000 20 H 5.192214 3.812563 4.890191 1.089071 0.000000 21 O 2.072348 3.928436 4.622476 3.027306 3.184181 22 O 2.072348 3.027310 3.184177 3.928434 4.622479 23 H 3.852290 2.530440 2.633117 3.707792 4.482214 21 22 23 21 O 0.000000 22 O 2.296087 0.000000 23 H 3.242448 2.082278 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.110575 -0.704022 -0.723644 2 6 0 -2.110573 0.704031 -0.723638 3 1 0 -2.650962 -1.244178 -1.498653 4 1 0 -2.650958 1.244195 -1.498642 5 6 0 -0.787449 -0.779218 1.416206 6 1 0 0.186820 -1.184616 1.710471 7 1 0 -1.499542 -1.141882 2.170540 8 6 0 -0.787444 0.779207 1.416212 9 1 0 -1.499526 1.141870 2.170556 10 1 0 0.186832 1.184597 1.710468 11 6 0 2.400331 -0.000001 0.420167 12 6 0 0.758176 0.694417 -0.974422 13 6 0 0.758169 -0.694415 -0.974419 14 1 0 2.194594 0.000000 1.499458 15 1 0 0.505766 -1.345237 -1.794930 16 1 0 3.484271 -0.000001 0.244421 17 6 0 -1.194041 1.364933 0.079486 18 1 0 -1.089020 2.445096 -0.011585 19 6 0 -1.194039 -1.364932 0.079472 20 1 0 -1.089027 -2.445095 -0.011603 21 8 0 1.813729 -1.148043 -0.186756 22 8 0 1.813729 1.148044 -0.186755 23 1 0 0.505760 1.345243 -1.794925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093567 1.0139438 0.9497338 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6371442379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000026 0.002110 -0.000007 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665598 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0093 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 0.000040703 -0.000064041 0.000006953 2 6 0.000039803 0.000063808 0.000006885 3 1 -0.000015829 -0.000007292 0.000024630 4 1 -0.000015827 0.000007234 0.000024626 5 6 0.000000434 0.000014192 0.000015486 6 1 0.000009937 0.000089309 0.000076643 7 1 -0.000023704 0.000003256 -0.000048298 8 6 0.000000600 -0.000014179 0.000015554 9 1 -0.000023605 -0.000003126 -0.000048341 10 1 0.000009709 -0.000089404 0.000076834 11 6 0.000090527 0.000000044 -0.000598993 12 6 0.000281680 -0.000243746 0.000053427 13 6 0.000283035 0.000243247 0.000051924 14 1 -0.000195001 -0.000000037 -0.000111289 15 1 -0.000051459 -0.000006424 0.000046108 16 1 -0.000070320 -0.000000030 -0.000028775 17 6 -0.000352201 -0.000045645 -0.000026348 18 1 0.000034421 -0.000006051 0.000011517 19 6 -0.000352821 0.000046172 -0.000025991 20 1 0.000034717 0.000006108 0.000011258 21 8 0.000162976 0.000156984 0.000210434 22 8 0.000163282 -0.000156884 0.000209830 23 1 -0.000051057 0.000006505 0.000045926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598993 RMS 0.000132529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321567 RMS 0.000061769 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40703 0.40969 0.43200 Eigenvectors required to have negative eigenvalues: R20 R24 D69 D74 D97 1 0.56337 0.56332 -0.17301 0.17299 0.14701 D86 R19 D66 D73 D11 1 -0.14700 -0.13291 -0.11389 0.11387 0.10520 RFO step: Lambda0=2.374176859D-06 Lambda=-7.92588775D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185852 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R3 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62015 R4 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R5 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R6 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R7 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R8 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R9 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R10 4.42333 0.00003 0.00000 0.01167 0.01167 4.43500 R11 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R12 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R13 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R14 4.42329 0.00003 0.00000 0.01172 0.01172 4.43501 R15 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R16 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R17 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R18 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R19 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R20 4.37971 0.00024 0.00000 -0.00244 -0.00244 4.37727 R21 2.63235 -0.00001 0.00000 -0.00016 -0.00016 2.63219 R22 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R23 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R24 4.37968 0.00024 0.00000 -0.00232 -0.00232 4.37736 R25 2.63235 -0.00001 0.00000 -0.00018 -0.00017 2.63218 R26 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R27 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 A1 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A2 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A3 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A4 2.09016 0.00002 0.00000 0.00029 0.00029 2.09046 A5 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A6 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A7 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A8 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A9 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A10 1.90712 -0.00001 0.00000 0.00026 0.00027 1.90739 A11 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A12 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A13 2.15476 0.00002 0.00000 0.00108 0.00107 2.15583 A14 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A15 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A16 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A17 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A18 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A19 1.90986 0.00000 0.00000 0.00061 0.00061 1.91048 A20 2.15477 0.00002 0.00000 0.00105 0.00104 2.15582 A21 1.91990 0.00011 0.00000 0.00079 0.00079 1.92069 A22 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91799 A23 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A24 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A25 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A26 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A27 1.86430 -0.00002 0.00000 -0.00003 -0.00003 1.86426 A28 1.90250 -0.00002 0.00000 -0.00027 -0.00027 1.90223 A29 2.21949 0.00003 0.00000 -0.00103 -0.00103 2.21846 A30 1.86183 0.00011 0.00000 0.00299 0.00299 1.86482 A31 1.54499 -0.00007 0.00000 -0.00030 -0.00030 1.54469 A32 1.99489 -0.00001 0.00000 -0.00016 -0.00016 1.99473 A33 2.21948 0.00003 0.00000 -0.00100 -0.00100 2.21848 A34 1.86431 -0.00002 0.00000 -0.00006 -0.00006 1.86424 A35 1.90250 -0.00002 0.00000 -0.00025 -0.00025 1.90224 A36 1.54500 -0.00007 0.00000 -0.00033 -0.00033 1.54466 A37 1.99488 -0.00001 0.00000 -0.00014 -0.00014 1.99473 A38 1.86184 0.00011 0.00000 0.00298 0.00298 1.86482 A39 1.06128 -0.00005 0.00000 -0.00403 -0.00403 1.05726 A40 1.82262 0.00011 0.00000 0.00106 0.00106 1.82368 A41 1.82262 0.00011 0.00000 0.00107 0.00106 1.82368 A42 2.09934 0.00002 0.00000 -0.00033 -0.00033 2.09901 A43 1.72696 0.00007 0.00000 0.00047 0.00047 1.72743 A44 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A45 1.63414 -0.00006 0.00000 0.00085 0.00085 1.63500 A46 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A47 1.73928 -0.00002 0.00000 0.00047 0.00047 1.73975 A48 2.09934 0.00002 0.00000 -0.00032 -0.00032 2.09902 A49 1.72697 0.00007 0.00000 0.00044 0.00044 1.72741 A50 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A51 1.63415 -0.00006 0.00000 0.00083 0.00083 1.63498 A52 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A53 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A54 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A55 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.89923 -0.00001 0.00000 -0.00074 -0.00074 -2.89997 D3 2.89923 0.00001 0.00000 0.00076 0.00076 2.89998 D4 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D5 0.59880 -0.00001 0.00000 0.00133 0.00133 0.60013 D6 -1.13893 0.00002 0.00000 0.00015 0.00015 -1.13878 D7 -2.99621 0.00000 0.00000 -0.00066 -0.00066 -2.99687 D8 -2.78646 0.00000 0.00000 0.00212 0.00212 -2.78434 D9 1.75899 0.00003 0.00000 0.00095 0.00095 1.75994 D10 -0.09828 0.00001 0.00000 0.00013 0.00013 -0.09815 D11 -0.59879 0.00001 0.00000 -0.00137 -0.00137 -0.60016 D12 1.13894 -0.00002 0.00000 -0.00015 -0.00015 1.13878 D13 2.99620 0.00000 0.00000 0.00068 0.00068 2.99688 D14 2.78647 0.00000 0.00000 -0.00214 -0.00214 2.78433 D15 -1.75899 -0.00003 0.00000 -0.00093 -0.00093 -1.75992 D16 0.09827 -0.00001 0.00000 -0.00009 -0.00009 0.09818 D17 -2.48433 -0.00004 0.00000 -0.00511 -0.00511 -2.48943 D18 -0.41229 -0.00004 0.00000 -0.00501 -0.00501 -0.41730 D19 1.77940 -0.00005 0.00000 -0.00536 -0.00536 1.77404 D20 -2.03406 -0.00002 0.00000 -0.00017 -0.00017 -2.03423 D21 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D22 2.15940 -0.00001 0.00000 0.00002 0.00002 2.15942 D23 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D24 2.03408 0.00002 0.00000 0.00010 0.00010 2.03418 D25 -2.08971 0.00001 0.00000 0.00015 0.00015 -2.08956 D26 2.08973 -0.00001 0.00000 -0.00022 -0.00022 2.08951 D27 -2.15938 0.00001 0.00000 -0.00008 -0.00008 -2.15947 D28 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D29 -2.74853 0.00001 0.00000 -0.00054 -0.00053 -2.74907 D30 -0.95847 0.00006 0.00000 0.00043 0.00043 -0.95803 D31 0.83064 0.00001 0.00000 0.00130 0.00130 0.83194 D32 1.53822 -0.00002 0.00000 -0.00117 -0.00117 1.53705 D33 -2.95490 0.00003 0.00000 -0.00021 -0.00020 -2.95511 D34 -1.16579 -0.00002 0.00000 0.00066 0.00066 -1.16513 D35 -0.56718 0.00000 0.00000 -0.00126 -0.00126 -0.56844 D36 1.22289 0.00005 0.00000 -0.00030 -0.00030 1.22259 D37 3.01200 -0.00001 0.00000 0.00057 0.00057 3.01257 D38 0.44629 0.00004 0.00000 0.00508 0.00508 0.45137 D39 -1.27606 -0.00002 0.00000 0.00511 0.00511 -1.27095 D40 0.41228 0.00004 0.00000 0.00505 0.00505 0.41733 D41 2.48432 0.00004 0.00000 0.00515 0.00515 2.48947 D42 -1.77941 0.00005 0.00000 0.00540 0.00540 -1.77401 D43 0.56716 0.00000 0.00000 0.00132 0.00132 0.56848 D44 -1.22290 -0.00005 0.00000 0.00031 0.00031 -1.22259 D45 -3.01200 0.00001 0.00000 -0.00057 -0.00057 -3.01257 D46 -1.53823 0.00002 0.00000 0.00123 0.00123 -1.53700 D47 2.95489 -0.00003 0.00000 0.00022 0.00022 2.95512 D48 1.16579 0.00002 0.00000 -0.00066 -0.00066 1.16513 D49 2.74852 -0.00001 0.00000 0.00059 0.00059 2.74911 D50 0.95846 -0.00006 0.00000 -0.00041 -0.00042 0.95804 D51 -0.83064 -0.00001 0.00000 -0.00130 -0.00130 -0.83194 D52 -0.44628 -0.00004 0.00000 -0.00510 -0.00510 -0.45138 D53 1.27606 0.00002 0.00000 -0.00513 -0.00514 1.27093 D54 -2.59173 -0.00001 0.00000 -0.00194 -0.00194 -2.59367 D55 2.59173 0.00001 0.00000 0.00194 0.00193 2.59367 D56 -0.47984 -0.00003 0.00000 -0.00169 -0.00168 -0.48152 D57 -1.57956 -0.00002 0.00000 0.00219 0.00219 -1.57738 D58 1.57957 0.00002 0.00000 -0.00220 -0.00220 1.57737 D59 0.47985 0.00003 0.00000 0.00168 0.00167 0.48152 D60 1.92793 -0.00007 0.00000 -0.00086 -0.00086 1.92707 D61 -2.24091 -0.00002 0.00000 -0.00036 -0.00036 -2.24126 D62 -0.15941 0.00006 0.00000 0.00071 0.00071 -0.15871 D63 -1.92793 0.00007 0.00000 0.00088 0.00088 -1.92706 D64 2.24090 0.00002 0.00000 0.00037 0.00037 2.24127 D65 0.15941 -0.00006 0.00000 -0.00069 -0.00069 0.15871 D66 1.76739 -0.00010 0.00000 -0.00097 -0.00097 1.76642 D67 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -2.00551 -0.00011 0.00000 -0.00333 -0.00333 -2.00883 D69 -2.51030 0.00001 0.00000 0.00238 0.00238 -2.50792 D70 2.00550 0.00011 0.00000 0.00334 0.00334 2.00885 D71 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D72 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D73 -1.76736 0.00010 0.00000 0.00089 0.00089 -1.76647 D74 2.51031 -0.00001 0.00000 -0.00243 -0.00243 2.50788 D75 -0.98633 0.00000 0.00000 -0.00005 -0.00005 -0.98638 D76 1.13308 0.00002 0.00000 -0.00012 -0.00012 1.13296 D77 -3.11342 -0.00001 0.00000 -0.00027 -0.00027 -3.11369 D78 -3.01904 -0.00002 0.00000 -0.00118 -0.00119 -3.02023 D79 -0.89964 0.00000 0.00000 -0.00125 -0.00125 -0.90089 D80 1.13706 -0.00003 0.00000 -0.00141 -0.00141 1.13565 D81 1.25773 0.00000 0.00000 -0.00126 -0.00126 1.25648 D82 -2.90604 0.00002 0.00000 -0.00132 -0.00132 -2.90737 D83 -0.86935 -0.00001 0.00000 -0.00148 -0.00148 -0.87083 D84 -0.09961 0.00005 0.00000 0.00047 0.00047 -0.09913 D85 1.90749 0.00008 0.00000 0.00186 0.00186 1.90935 D86 -2.69902 0.00004 0.00000 0.00292 0.00292 -2.69610 D87 0.98632 0.00000 0.00000 0.00006 0.00005 0.98637 D88 -1.13309 -0.00002 0.00000 0.00012 0.00012 -1.13297 D89 3.11341 0.00001 0.00000 0.00028 0.00028 3.11368 D90 -1.25774 0.00000 0.00000 0.00126 0.00126 -1.25648 D91 2.90604 -0.00002 0.00000 0.00132 0.00132 2.90736 D92 0.86935 0.00001 0.00000 0.00148 0.00148 0.87083 D93 3.01904 0.00002 0.00000 0.00118 0.00119 3.02022 D94 0.89963 0.00000 0.00000 0.00125 0.00125 0.90088 D95 -1.13706 0.00003 0.00000 0.00141 0.00141 -1.13565 D96 0.09962 -0.00005 0.00000 -0.00051 -0.00051 0.09912 D97 2.69901 -0.00004 0.00000 -0.00287 -0.00287 2.69614 D98 -1.90749 -0.00008 0.00000 -0.00186 -0.00186 -1.90935 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009840 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.775774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406930 0.250419 0.045665 2 6 0 0.407003 1.658209 0.045869 3 1 0 -0.158741 -0.289874 -0.710972 4 1 0 -0.158612 2.198781 -0.710610 5 6 0 1.797215 0.174836 2.142592 6 1 0 2.780461 -0.229810 2.406526 7 1 0 1.108834 -0.188173 2.918409 8 6 0 1.797287 1.733031 2.142821 9 1 0 1.108920 2.095875 2.918727 10 1 0 2.780564 2.137508 2.406896 11 6 0 4.956054 0.953958 1.038799 12 6 0 3.265846 1.648829 -0.295973 13 6 0 3.265794 0.259639 -0.296186 14 1 0 4.787303 0.953800 2.124413 15 1 0 2.986300 -0.390192 -1.108678 16 1 0 6.033105 0.953941 0.825310 17 6 0 1.349348 2.318789 0.819226 18 1 0 1.451127 3.399045 0.725542 19 6 0 1.349193 -0.410490 0.818836 20 1 0 1.450868 -1.490727 0.724827 21 8 0 4.348473 -0.193779 0.453720 22 8 0 4.348575 2.101923 0.454066 23 1 0 2.986436 2.298918 -1.108288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 H 1.088302 2.165156 0.000000 4 H 2.165157 1.088301 2.488655 0.000000 5 C 2.517083 2.920501 3.490637 4.007789 0.000000 6 H 3.382001 3.843256 4.285010 4.924707 1.095524 7 H 2.989597 3.486140 3.845711 4.524792 1.098879 8 C 2.920495 2.517080 4.007783 3.490635 1.558194 9 H 3.486112 2.989573 4.524762 3.845687 2.183237 10 H 3.843261 3.382006 4.924713 4.285015 2.211089 11 C 4.709119 4.709113 5.547067 5.547056 3.435644 12 C 3.200885 2.879224 3.957094 3.493034 3.205640 13 C 2.879244 3.200888 3.493058 3.957092 2.848078 14 H 4.899347 4.899343 5.835194 5.835187 3.089942 15 H 2.897592 3.490229 3.171675 4.092886 3.507696 16 H 5.723341 5.723333 6.499708 6.499695 4.503887 17 C 2.400979 1.386528 3.379492 2.151452 2.558987 18 H 3.386211 2.140715 4.273567 2.468689 3.538832 19 C 1.386525 2.400982 2.151448 3.379493 1.515143 20 H 2.140714 3.386213 2.468686 4.273567 2.214523 21 O 3.987427 4.373944 4.656256 5.233911 3.081734 22 O 4.373948 3.987417 5.233919 4.656241 3.615829 23 H 3.490244 2.897596 4.092902 3.171672 4.061304 6 7 8 9 10 6 H 0.000000 7 H 1.748741 0.000000 8 C 2.211089 2.183237 0.000000 9 H 2.909504 2.284048 1.098879 0.000000 10 H 2.367319 2.909487 1.095523 1.748742 0.000000 11 C 2.829344 4.431534 3.435641 4.431539 2.829352 12 C 3.326918 4.284802 2.848065 3.896983 2.789230 13 C 2.789222 3.897002 3.205644 4.284802 3.326935 14 H 2.346899 3.932641 3.089941 3.932655 2.346905 15 H 3.524876 4.447821 4.061289 5.091667 4.334842 16 H 3.805418 5.471191 4.503884 5.471198 3.805426 17 C 3.326104 3.278608 1.515145 2.124947 2.145213 18 H 4.214431 4.218289 2.214523 2.573988 2.487133 19 C 2.145211 2.124948 2.558985 3.278588 3.326116 20 H 2.487135 2.573992 3.538831 4.218274 4.214444 21 O 2.504678 4.070624 3.615827 4.670490 3.421715 22 O 3.421705 4.670487 3.081728 4.070621 2.504690 23 H 4.334837 5.091689 3.507708 4.447825 3.524905 11 12 13 14 15 11 C 0.000000 12 C 2.263021 0.000000 13 C 2.263016 1.389190 0.000000 14 H 1.098650 2.942135 2.942133 0.000000 15 H 3.209100 2.212745 1.077283 3.937359 0.000000 16 H 1.098006 3.065594 3.065586 1.799914 3.850976 17 C 3.862552 2.316351 3.026055 3.922530 3.706077 18 H 4.284985 2.720286 3.767336 4.366479 4.481009 19 C 3.862583 3.026079 2.316399 3.922553 2.529000 20 H 4.285019 3.767358 2.720331 4.366503 2.632578 21 O 1.424350 2.264801 1.392889 2.073819 2.082109 22 O 1.424349 1.392894 2.264797 2.073820 3.241696 23 H 3.209096 1.077284 2.212738 3.937362 2.689110 16 17 18 19 20 16 H 0.000000 17 C 4.878568 0.000000 18 H 5.194518 1.089077 0.000000 19 C 4.878601 2.729279 3.812040 0.000000 20 H 5.194554 3.812038 4.889772 1.089077 0.000000 21 O 2.072034 3.929548 4.623514 3.029183 3.186171 22 O 2.072035 3.029147 3.186131 3.929576 4.623543 23 H 3.850968 2.528985 2.632563 3.706112 4.481036 21 22 23 21 O 0.000000 22 O 2.295702 0.000000 23 H 3.241689 2.082109 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.110201 -0.703873 -0.725771 2 6 0 -2.110188 0.703917 -0.725751 3 1 0 -2.650228 -1.244289 -1.500834 4 1 0 -2.650204 1.244366 -1.500798 5 6 0 -0.790830 -0.779122 1.416495 6 1 0 0.183053 -1.183693 1.713223 7 1 0 -1.504762 -1.142058 2.168901 8 6 0 -0.790824 0.779072 1.416519 9 1 0 -1.504772 1.141990 2.168918 10 1 0 0.183055 1.183626 1.713282 11 6 0 2.403132 -0.000013 0.418874 12 6 0 0.758490 0.694612 -0.971778 13 6 0 0.758497 -0.694579 -0.971808 14 1 0 2.198164 -0.000036 1.498236 15 1 0 0.506360 -1.344527 -1.793108 16 1 0 3.486722 -0.000013 0.241529 17 6 0 -1.194262 1.364638 0.078605 18 1 0 -1.089447 2.444886 -0.011765 19 6 0 -1.194302 -1.364641 0.078572 20 1 0 -1.089499 -2.444886 -0.011840 21 8 0 1.815504 -1.147852 -0.186048 22 8 0 1.815508 1.147850 -0.186004 23 1 0 0.506383 1.344582 -1.793071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100643 1.0129571 0.9488536 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5602562908 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000343 0.000002 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668688 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0093 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 0.000032484 -0.000052768 0.000004689 2 6 0.000033572 0.000052876 0.000005046 3 1 -0.000004896 -0.000004396 0.000008104 4 1 -0.000004848 0.000004438 0.000008045 5 6 0.000006398 -0.000002218 -0.000035492 6 1 -0.000003560 0.000010292 0.000046657 7 1 -0.000012025 -0.000000297 -0.000006382 8 6 0.000006391 0.000002279 -0.000036073 9 1 -0.000012050 0.000000357 -0.000006346 10 1 -0.000003284 -0.000010294 0.000046846 11 6 0.000095419 0.000000094 -0.000003045 12 6 0.000055126 -0.000131060 -0.000034623 13 6 0.000053197 0.000130727 -0.000034131 14 1 -0.000016530 0.000000064 0.000010687 15 1 -0.000023016 -0.000017778 0.000031504 16 1 -0.000003110 0.000000081 -0.000014727 17 6 -0.000104666 -0.000010337 0.000023329 18 1 0.000028451 -0.000005829 -0.000014160 19 6 -0.000103180 0.000010089 0.000022990 20 1 0.000028068 0.000005776 -0.000013962 21 8 -0.000012134 -0.000069847 -0.000020542 22 8 -0.000012368 0.000069952 -0.000020372 23 1 -0.000023438 0.000017800 0.000031958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131060 RMS 0.000039464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049884 RMS 0.000012898 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09330 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40703 0.40976 0.43194 Eigenvectors required to have negative eigenvalues: R24 R20 D69 D74 D97 1 0.56685 0.56649 -0.16935 0.16914 0.14599 D86 R19 D66 D73 D5 1 -0.14580 -0.13202 -0.11800 0.11771 -0.10468 RFO step: Lambda0=2.269786524D-07 Lambda=-9.82221273D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115676 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R2 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R3 2.62015 -0.00004 0.00000 0.00019 0.00019 2.62035 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62016 -0.00004 0.00000 0.00016 0.00016 2.62032 R6 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R7 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R8 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R9 2.86321 -0.00001 0.00000 -0.00005 -0.00005 2.86316 R10 4.43500 0.00001 0.00000 0.00855 0.00855 4.44355 R11 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R12 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R13 2.86321 -0.00001 0.00000 -0.00007 -0.00007 2.86314 R14 4.43501 0.00001 0.00000 0.00853 0.00853 4.44354 R15 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R16 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R17 2.69163 0.00003 0.00000 0.00033 0.00033 2.69196 R18 2.69163 0.00003 0.00000 0.00034 0.00034 2.69197 R19 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R20 4.37727 0.00004 0.00000 -0.00142 -0.00142 4.37584 R21 2.63219 0.00002 0.00000 0.00002 0.00002 2.63221 R22 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R23 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R24 4.37736 0.00004 0.00000 -0.00193 -0.00193 4.37543 R25 2.63218 0.00002 0.00000 0.00008 0.00008 2.63226 R26 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R27 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 A1 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A2 2.06752 0.00000 0.00000 -0.00014 -0.00014 2.06739 A3 2.09934 0.00000 0.00000 0.00005 0.00005 2.09939 A4 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A5 2.06752 0.00000 0.00000 -0.00010 -0.00010 2.06742 A6 2.09935 0.00000 0.00000 0.00003 0.00003 2.09938 A7 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84426 A8 1.94904 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A9 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A10 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A11 1.87966 -0.00001 0.00000 -0.00026 -0.00026 1.87940 A12 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A13 2.15583 0.00001 0.00000 0.00001 0.00001 2.15583 A14 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A15 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A16 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96752 A17 1.84432 0.00000 0.00000 -0.00008 -0.00008 1.84425 A18 1.87965 -0.00001 0.00000 -0.00024 -0.00024 1.87941 A19 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A20 2.15582 0.00001 0.00000 0.00004 0.00004 2.15586 A21 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A22 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91791 A23 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91789 A24 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A25 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A26 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A27 1.86426 0.00000 0.00000 0.00000 0.00000 1.86427 A28 1.90223 0.00002 0.00000 0.00012 0.00012 1.90235 A29 2.21846 0.00001 0.00000 0.00002 0.00002 2.21848 A30 1.86482 0.00000 0.00000 0.00072 0.00072 1.86554 A31 1.54469 -0.00002 0.00000 -0.00059 -0.00059 1.54410 A32 1.99473 -0.00002 0.00000 -0.00018 -0.00018 1.99455 A33 2.21848 0.00001 0.00000 -0.00006 -0.00006 2.21841 A34 1.86424 0.00000 0.00000 0.00011 0.00011 1.86436 A35 1.90224 0.00002 0.00000 0.00006 0.00006 1.90231 A36 1.54466 -0.00002 0.00000 -0.00043 -0.00043 1.54424 A37 1.99473 -0.00002 0.00000 -0.00023 -0.00023 1.99450 A38 1.86482 0.00000 0.00000 0.00075 0.00075 1.86557 A39 1.05726 -0.00001 0.00000 -0.00240 -0.00240 1.05486 A40 1.82368 0.00001 0.00000 -0.00013 -0.00013 1.82355 A41 1.82368 0.00001 0.00000 -0.00015 -0.00016 1.82353 A42 2.09901 0.00000 0.00000 -0.00031 -0.00031 2.09870 A43 1.72743 0.00000 0.00000 -0.00010 -0.00010 1.72733 A44 2.08071 0.00000 0.00000 0.00015 0.00015 2.08087 A45 1.63500 0.00000 0.00000 0.00085 0.00085 1.63585 A46 2.01638 0.00000 0.00000 0.00004 0.00004 2.01643 A47 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A48 2.09902 0.00000 0.00000 -0.00036 -0.00036 2.09866 A49 1.72741 0.00000 0.00000 0.00000 0.00000 1.72741 A50 2.08072 0.00000 0.00000 0.00013 0.00013 2.08085 A51 1.63498 0.00000 0.00000 0.00097 0.00097 1.63594 A52 2.01639 0.00000 0.00000 0.00002 0.00002 2.01641 A53 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A54 1.86545 -0.00001 0.00000 0.00001 0.00001 1.86546 A55 1.86546 -0.00001 0.00000 0.00000 0.00000 1.86546 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.89997 0.00000 0.00000 -0.00010 -0.00010 -2.90007 D3 2.89998 0.00000 0.00000 0.00003 0.00003 2.90001 D4 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D5 0.60013 0.00000 0.00000 0.00103 0.00103 0.60116 D6 -1.13878 0.00000 0.00000 -0.00003 -0.00003 -1.13880 D7 -2.99687 0.00001 0.00000 0.00052 0.00052 -2.99635 D8 -2.78434 0.00000 0.00000 0.00107 0.00107 -2.78328 D9 1.75994 0.00000 0.00000 0.00001 0.00001 1.75995 D10 -0.09815 0.00001 0.00000 0.00055 0.00055 -0.09760 D11 -0.60016 0.00000 0.00000 -0.00087 -0.00087 -0.60103 D12 1.13878 0.00000 0.00000 0.00000 0.00000 1.13878 D13 2.99688 -0.00001 0.00000 -0.00060 -0.00060 2.99628 D14 2.78433 0.00000 0.00000 -0.00098 -0.00098 2.78335 D15 -1.75992 0.00000 0.00000 -0.00011 -0.00011 -1.76002 D16 0.09818 -0.00001 0.00000 -0.00071 -0.00071 0.09747 D17 -2.48943 -0.00001 0.00000 -0.00344 -0.00344 -2.49287 D18 -0.41730 -0.00001 0.00000 -0.00369 -0.00369 -0.42099 D19 1.77404 -0.00001 0.00000 -0.00340 -0.00340 1.77064 D20 -2.03423 0.00000 0.00000 0.00037 0.00037 -2.03385 D21 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00010 D22 2.15942 0.00001 0.00000 0.00079 0.00080 2.16022 D23 -0.00003 0.00000 0.00000 0.00014 0.00014 0.00011 D24 2.03418 0.00000 0.00000 -0.00011 -0.00011 2.03407 D25 -2.08956 0.00001 0.00000 0.00056 0.00056 -2.08900 D26 2.08951 -0.00001 0.00000 -0.00030 -0.00030 2.08921 D27 -2.15947 -0.00001 0.00000 -0.00055 -0.00055 -2.16002 D28 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00010 D29 -2.74907 0.00000 0.00000 -0.00127 -0.00127 -2.75034 D30 -0.95803 0.00000 0.00000 -0.00075 -0.00075 -0.95878 D31 0.83194 -0.00001 0.00000 -0.00081 -0.00081 0.83113 D32 1.53705 0.00000 0.00000 -0.00137 -0.00137 1.53567 D33 -2.95511 0.00000 0.00000 -0.00085 -0.00085 -2.95595 D34 -1.16513 -0.00001 0.00000 -0.00091 -0.00091 -1.16604 D35 -0.56844 0.00000 0.00000 -0.00102 -0.00102 -0.56946 D36 1.22259 0.00000 0.00000 -0.00050 -0.00050 1.22209 D37 3.01257 -0.00001 0.00000 -0.00056 -0.00056 3.01201 D38 0.45137 0.00001 0.00000 0.00366 0.00366 0.45503 D39 -1.27095 0.00001 0.00000 0.00419 0.00419 -1.26675 D40 0.41733 0.00001 0.00000 0.00351 0.00351 0.42084 D41 2.48947 0.00001 0.00000 0.00325 0.00324 2.49271 D42 -1.77401 0.00001 0.00000 0.00322 0.00322 -1.77079 D43 0.56848 0.00000 0.00000 0.00080 0.00080 0.56928 D44 -1.22259 0.00000 0.00000 0.00046 0.00046 -1.22213 D45 -3.01257 0.00001 0.00000 0.00057 0.00057 -3.01200 D46 -1.53700 0.00000 0.00000 0.00115 0.00115 -1.53586 D47 2.95512 0.00000 0.00000 0.00080 0.00080 2.95592 D48 1.16513 0.00001 0.00000 0.00092 0.00092 1.16605 D49 2.74911 0.00000 0.00000 0.00105 0.00105 2.75016 D50 0.95804 0.00000 0.00000 0.00070 0.00070 0.95875 D51 -0.83194 0.00001 0.00000 0.00082 0.00082 -0.83112 D52 -0.45138 -0.00001 0.00000 -0.00358 -0.00358 -0.45496 D53 1.27093 -0.00001 0.00000 -0.00407 -0.00407 1.26686 D54 -2.59367 0.00000 0.00000 -0.00129 -0.00129 -2.59495 D55 2.59367 0.00000 0.00000 0.00127 0.00127 2.59493 D56 -0.48152 0.00001 0.00000 -0.00122 -0.00122 -0.48274 D57 -1.57738 0.00001 0.00000 0.00133 0.00133 -1.57604 D58 1.57737 -0.00001 0.00000 -0.00133 -0.00133 1.57604 D59 0.48152 -0.00001 0.00000 0.00123 0.00122 0.48275 D60 1.92707 -0.00002 0.00000 0.00084 0.00084 1.92791 D61 -2.24126 0.00000 0.00000 0.00105 0.00105 -2.24021 D62 -0.15871 0.00000 0.00000 0.00101 0.00101 -0.15770 D63 -1.92706 0.00002 0.00000 -0.00089 -0.00089 -1.92795 D64 2.24127 0.00000 0.00000 -0.00108 -0.00108 2.24019 D65 0.15871 0.00000 0.00000 -0.00105 -0.00105 0.15767 D66 1.76642 -0.00002 0.00000 -0.00051 -0.00051 1.76592 D67 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D68 -2.00883 -0.00001 0.00000 -0.00097 -0.00097 -2.00980 D69 -2.50792 -0.00001 0.00000 0.00039 0.00039 -2.50752 D70 2.00885 0.00001 0.00000 0.00090 0.00089 2.00974 D71 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D72 -0.00005 0.00000 0.00000 0.00027 0.00027 0.00022 D73 -1.76647 0.00002 0.00000 0.00077 0.00077 -1.76570 D74 2.50788 0.00001 0.00000 -0.00019 -0.00019 2.50769 D75 -0.98638 0.00000 0.00000 -0.00012 -0.00012 -0.98649 D76 1.13296 0.00000 0.00000 -0.00026 -0.00026 1.13270 D77 -3.11369 0.00000 0.00000 -0.00010 -0.00011 -3.11379 D78 -3.02023 -0.00002 0.00000 -0.00061 -0.00061 -3.02084 D79 -0.90089 -0.00002 0.00000 -0.00075 -0.00075 -0.90164 D80 1.13565 -0.00002 0.00000 -0.00060 -0.00060 1.13505 D81 1.25648 0.00000 0.00000 -0.00031 -0.00031 1.25617 D82 -2.90737 0.00001 0.00000 -0.00045 -0.00045 -2.90782 D83 -0.87083 0.00001 0.00000 -0.00030 -0.00030 -0.87113 D84 -0.09913 0.00000 0.00000 0.00069 0.00069 -0.09844 D85 1.90935 0.00001 0.00000 0.00113 0.00113 1.91048 D86 -2.69610 -0.00002 0.00000 0.00073 0.00073 -2.69537 D87 0.98637 0.00000 0.00000 0.00014 0.00014 0.98652 D88 -1.13297 0.00000 0.00000 0.00030 0.00030 -1.13267 D89 3.11368 0.00000 0.00000 0.00014 0.00014 3.11382 D90 -1.25648 0.00000 0.00000 0.00034 0.00034 -1.25614 D91 2.90736 -0.00001 0.00000 0.00050 0.00050 2.90786 D92 0.87083 -0.00001 0.00000 0.00034 0.00034 0.87117 D93 3.02022 0.00002 0.00000 0.00064 0.00064 3.02086 D94 0.90088 0.00002 0.00000 0.00079 0.00079 0.90168 D95 -1.13565 0.00002 0.00000 0.00064 0.00064 -1.13502 D96 0.09912 0.00000 0.00000 -0.00058 -0.00058 0.09853 D97 2.69614 0.00002 0.00000 -0.00093 -0.00093 2.69521 D98 -1.90935 -0.00001 0.00000 -0.00114 -0.00114 -1.91048 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006448 0.001800 NO RMS Displacement 0.001157 0.001200 YES Predicted change in Energy=-3.776187D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407387 0.250430 0.045412 2 6 0 0.407425 1.658186 0.045636 3 1 0 -0.158158 -0.289949 -0.711253 4 1 0 -0.158092 2.198833 -0.710861 5 6 0 1.796126 0.174878 2.143128 6 1 0 2.778942 -0.229630 2.408929 7 1 0 1.106434 -0.188024 2.917847 8 6 0 1.796201 1.733036 2.143367 9 1 0 1.106629 2.095764 2.918276 10 1 0 2.779084 2.137371 2.409194 11 6 0 4.957605 0.953922 1.037453 12 6 0 3.265645 1.648819 -0.295349 13 6 0 3.265518 0.259602 -0.295523 14 1 0 4.790699 0.953786 2.123361 15 1 0 2.985643 -0.390178 -1.107911 16 1 0 6.034239 0.953898 0.821898 17 6 0 1.349702 2.318701 0.819287 18 1 0 1.452067 3.398876 0.725407 19 6 0 1.349696 -0.410350 0.818820 20 1 0 1.451964 -1.490510 0.724650 21 8 0 4.348837 -0.193949 0.453453 22 8 0 4.348967 2.102038 0.453778 23 1 0 2.985721 2.298909 -1.107465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 H 1.088298 2.165178 0.000000 4 H 2.165176 1.088299 2.488782 0.000000 5 C 2.516887 2.920303 3.490384 4.007570 0.000000 6 H 3.382447 3.843579 4.285526 4.925108 1.095538 7 H 2.988610 3.485212 3.844469 4.523674 1.098891 8 C 2.920332 2.516898 4.007598 3.490393 1.558158 9 H 3.485333 2.988715 4.523803 3.844577 2.183132 10 H 3.843561 3.382424 4.925085 4.285501 2.210967 11 C 4.709940 4.709971 5.547632 5.547680 3.438659 12 C 3.200195 2.878503 3.956542 3.492440 3.205957 13 C 2.878409 3.200176 3.492335 3.956543 2.848387 14 H 4.901634 4.901654 5.837217 5.837250 3.094278 15 H 2.896193 3.489079 3.170310 4.091906 3.507634 16 H 5.723571 5.723604 6.499499 6.499552 4.507119 17 C 2.400955 1.386615 3.379534 2.151549 2.558873 18 H 3.386216 2.140879 4.273669 2.468922 3.538711 19 C 1.386628 2.400944 2.151568 3.379525 1.515118 20 H 2.140883 3.386209 2.468939 4.273667 2.214508 21 O 3.987355 4.373951 4.656046 5.233875 3.083402 22 O 4.373931 3.987398 5.233840 4.656107 3.617299 23 H 3.489012 2.896166 4.091840 3.170311 4.061158 6 7 8 9 10 6 H 0.000000 7 H 1.748717 0.000000 8 C 2.210963 2.183133 0.000000 9 H 2.909213 2.283788 1.098893 0.000000 10 H 2.367001 2.909286 1.095541 1.748714 0.000000 11 C 2.833428 4.435249 3.438682 4.435235 2.833403 12 C 3.328449 4.284952 2.848455 3.897242 2.791054 13 C 2.791086 3.897147 3.205945 4.284950 3.328382 14 H 2.351423 3.938115 3.094293 3.938068 2.351419 15 H 3.526566 4.447361 4.061233 5.091245 4.336035 16 H 3.810035 5.475422 4.507139 5.475399 3.810007 17 C 3.326211 3.278231 1.515108 2.124745 2.145651 18 H 4.214368 4.218069 2.214512 2.574121 2.487471 19 C 2.145658 2.124740 2.558886 3.278324 3.326157 20 H 2.487466 2.574096 3.538715 4.218129 4.214316 21 O 2.507933 4.072646 3.617323 4.672264 3.424047 22 O 3.424072 4.672263 3.083422 4.072659 2.507875 23 H 4.336047 5.091139 3.507575 4.447341 3.526427 11 12 13 14 15 11 C 0.000000 12 C 2.263178 0.000000 13 C 2.263197 1.389217 0.000000 14 H 1.098660 2.942622 2.942629 0.000000 15 H 3.209023 2.212728 1.077274 3.937714 0.000000 16 H 1.098001 3.065334 3.065369 1.800055 3.850278 17 C 3.863571 2.315597 3.025399 3.924801 3.705188 18 H 4.285320 2.719137 3.766423 4.367975 4.479937 19 C 3.863424 3.025295 2.315377 3.924691 2.527651 20 H 4.285162 3.766328 2.718938 4.367852 2.630814 21 O 1.424522 2.264908 1.392929 2.073917 2.081985 22 O 1.424530 1.392906 2.264925 2.073914 3.241707 23 H 3.209048 1.077268 2.212762 3.937708 2.689087 16 17 18 19 20 16 H 0.000000 17 C 4.879301 0.000000 18 H 5.194567 1.089068 0.000000 19 C 4.879152 2.729051 3.811746 0.000000 20 H 5.194404 3.811758 4.889386 1.089069 0.000000 21 O 2.072169 3.929638 4.623162 3.029054 3.185356 22 O 2.072168 3.029213 3.185530 3.929501 4.623030 23 H 3.850320 2.527711 2.630863 3.705029 4.479817 21 22 23 21 O 0.000000 22 O 2.295987 0.000000 23 H 3.241743 2.081989 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.109536 -0.703986 -0.726758 2 6 0 -2.109596 0.703770 -0.726860 3 1 0 -2.649116 -1.244580 -1.502003 4 1 0 -2.649223 1.244202 -1.502186 5 6 0 -0.792575 -0.778957 1.416769 6 1 0 0.180709 -1.183332 1.715771 7 1 0 -1.508066 -1.141730 2.167789 8 6 0 -0.792608 0.779201 1.416649 9 1 0 -1.508032 1.142058 2.167694 10 1 0 0.180690 1.183668 1.715492 11 6 0 2.404459 0.000062 0.418533 12 6 0 0.758527 0.694531 -0.970924 13 6 0 0.758496 -0.694687 -0.970779 14 1 0 2.200902 0.000163 1.498171 15 1 0 0.506314 -1.344673 -1.792023 16 1 0 3.487772 0.000065 0.239535 17 6 0 -1.194082 1.364530 0.078082 18 1 0 -1.088668 2.444691 -0.012531 19 6 0 -1.193896 -1.364521 0.078248 20 1 0 -1.088431 -2.444695 -0.012156 21 8 0 1.815877 -1.147988 -0.185467 22 8 0 1.815849 1.148000 -0.185671 23 1 0 0.506204 1.344414 -1.792199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100537 1.0126950 0.9486290 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5228474462 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000190 -0.000012 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668969 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0093 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 0.000001004 0.000011218 -0.000003067 2 6 -0.000004713 -0.000012110 -0.000004423 3 1 0.000000227 0.000000788 -0.000001113 4 1 -0.000000021 -0.000000957 -0.000000850 5 6 -0.000006828 -0.000006222 0.000010859 6 1 0.000009769 -0.000005329 -0.000008832 7 1 0.000003421 0.000001261 0.000001298 8 6 -0.000006980 0.000005674 0.000013155 9 1 0.000003535 -0.000001398 0.000001079 10 1 0.000008775 0.000005175 -0.000009526 11 6 -0.000045174 -0.000000392 -0.000039755 12 6 -0.000007984 0.000031057 0.000016574 13 6 0.000002159 -0.000030348 0.000013267 14 1 -0.000010265 0.000000020 -0.000004170 15 1 0.000001519 -0.000001951 -0.000000623 16 1 -0.000001113 -0.000000374 -0.000003373 17 6 0.000016058 -0.000008204 -0.000003120 18 1 -0.000003568 0.000000556 -0.000003295 19 6 0.000009124 0.000009993 -0.000001279 20 1 -0.000001666 -0.000000156 -0.000004462 21 8 0.000013283 0.000052106 0.000017595 22 8 0.000015464 -0.000052367 0.000016887 23 1 0.000003973 0.000001959 -0.000002824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052367 RMS 0.000014467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044362 RMS 0.000006125 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03932 0.00052 0.00117 0.00208 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04284 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16201 Eigenvalues --- 0.16906 0.18893 0.23008 0.23904 0.25516 Eigenvalues --- 0.26021 0.27563 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32065 0.33288 0.33981 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40975 0.43196 Eigenvectors required to have negative eigenvalues: R24 R20 D69 D74 D97 1 0.56549 0.56464 -0.17179 0.17142 0.14857 D86 R19 D66 D73 D5 1 -0.14822 -0.13153 -0.11579 0.11535 -0.10602 RFO step: Lambda0=1.148450142D-08 Lambda=-6.59810087D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024205 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R3 2.62035 0.00000 0.00000 -0.00008 -0.00008 2.62027 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05658 R5 2.62032 0.00001 0.00000 0.00000 0.00000 2.62033 R6 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R7 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R8 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R9 2.86316 0.00000 0.00000 -0.00002 -0.00002 2.86314 R10 4.44355 -0.00001 0.00000 -0.00197 -0.00197 4.44157 R11 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R12 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R13 2.86314 0.00000 0.00000 0.00005 0.00005 2.86319 R14 4.44354 0.00000 0.00000 -0.00190 -0.00190 4.44164 R15 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R16 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R17 2.69196 -0.00004 0.00000 -0.00016 -0.00016 2.69180 R18 2.69197 -0.00004 0.00000 -0.00021 -0.00021 2.69176 R19 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R20 4.37584 -0.00001 0.00000 -0.00043 -0.00043 4.37541 R21 2.63221 -0.00002 0.00000 0.00003 0.00003 2.63224 R22 2.03574 0.00000 0.00000 0.00002 0.00002 2.03576 R23 2.03575 0.00000 0.00000 -0.00002 -0.00002 2.03573 R24 4.37543 -0.00001 0.00000 0.00095 0.00095 4.37638 R25 2.63226 -0.00002 0.00000 -0.00011 -0.00011 2.63214 R26 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A2 2.06739 0.00000 0.00000 0.00006 0.00006 2.06745 A3 2.09939 0.00000 0.00000 -0.00003 -0.00003 2.09937 A4 2.09054 0.00000 0.00000 0.00001 0.00001 2.09054 A5 2.06742 0.00000 0.00000 -0.00004 -0.00004 2.06738 A6 2.09938 0.00000 0.00000 0.00002 0.00002 2.09940 A7 1.84426 0.00000 0.00000 0.00000 0.00000 1.84426 A8 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A9 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A10 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A11 1.87940 0.00000 0.00000 0.00009 0.00009 1.87948 A12 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A13 2.15583 -0.00001 0.00000 -0.00005 -0.00005 2.15578 A14 1.90727 0.00000 0.00000 0.00001 0.00001 1.90729 A15 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A16 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A17 1.84425 0.00000 0.00000 0.00004 0.00004 1.84428 A18 1.87941 0.00000 0.00000 0.00003 0.00003 1.87944 A19 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A20 2.15586 -0.00001 0.00000 -0.00015 -0.00015 2.15571 A21 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A22 1.91791 0.00000 0.00000 -0.00004 -0.00004 1.91787 A23 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A24 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91614 A25 1.91614 0.00000 0.00000 0.00002 0.00002 1.91616 A26 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A27 1.86427 0.00000 0.00000 0.00014 0.00014 1.86440 A28 1.90235 -0.00001 0.00000 -0.00012 -0.00012 1.90223 A29 2.21848 0.00000 0.00000 -0.00004 -0.00004 2.21845 A30 1.86554 0.00001 0.00000 0.00002 0.00002 1.86557 A31 1.54410 0.00000 0.00000 0.00022 0.00022 1.54432 A32 1.99455 0.00000 0.00000 -0.00007 -0.00007 1.99448 A33 2.21841 0.00000 0.00000 0.00020 0.00020 2.21861 A34 1.86436 0.00000 0.00000 -0.00017 -0.00017 1.86419 A35 1.90231 -0.00001 0.00000 0.00002 0.00002 1.90233 A36 1.54424 0.00000 0.00000 -0.00024 -0.00024 1.54400 A37 1.99450 0.00000 0.00000 0.00008 0.00008 1.99458 A38 1.86557 0.00001 0.00000 -0.00005 -0.00005 1.86552 A39 1.05486 0.00001 0.00000 0.00054 0.00054 1.05540 A40 1.82355 0.00000 0.00000 0.00024 0.00024 1.82379 A41 1.82353 0.00000 0.00000 0.00032 0.00032 1.82385 A42 2.09870 0.00000 0.00000 0.00002 0.00002 2.09872 A43 1.72733 0.00000 0.00000 0.00012 0.00012 1.72745 A44 2.08087 0.00000 0.00000 -0.00007 -0.00007 2.08080 A45 1.63585 0.00000 0.00000 0.00003 0.00003 1.63588 A46 2.01643 0.00000 0.00000 -0.00002 -0.00002 2.01641 A47 1.73926 0.00000 0.00000 0.00001 0.00001 1.73926 A48 2.09866 0.00000 0.00000 0.00017 0.00017 2.09883 A49 1.72741 0.00000 0.00000 -0.00016 -0.00016 1.72725 A50 2.08085 0.00000 0.00000 -0.00002 -0.00002 2.08083 A51 1.63594 0.00000 0.00000 -0.00028 -0.00028 1.63566 A52 2.01641 0.00000 0.00000 0.00005 0.00005 2.01645 A53 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A54 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 A55 1.86546 0.00001 0.00000 0.00001 0.00001 1.86547 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90007 0.00000 0.00000 0.00008 0.00008 -2.89999 D3 2.90001 0.00000 0.00000 0.00011 0.00011 2.90012 D4 -0.00006 0.00000 0.00000 0.00018 0.00018 0.00013 D5 0.60116 0.00000 0.00000 -0.00038 -0.00038 0.60078 D6 -1.13880 0.00000 0.00000 0.00001 0.00001 -1.13880 D7 -2.99635 0.00000 0.00000 0.00011 0.00011 -2.99624 D8 -2.78328 0.00000 0.00000 -0.00027 -0.00027 -2.78355 D9 1.75995 0.00000 0.00000 0.00012 0.00012 1.76006 D10 -0.09760 0.00000 0.00000 0.00022 0.00022 -0.09738 D11 -0.60103 0.00000 0.00000 -0.00005 -0.00005 -0.60108 D12 1.13878 0.00000 0.00000 0.00006 0.00006 1.13885 D13 2.99628 0.00000 0.00000 0.00013 0.00013 2.99640 D14 2.78335 0.00000 0.00000 0.00003 0.00003 2.78338 D15 -1.76002 0.00000 0.00000 0.00014 0.00014 -1.75988 D16 0.09747 0.00000 0.00000 0.00021 0.00021 0.09768 D17 -2.49287 0.00000 0.00000 0.00080 0.00080 -2.49207 D18 -0.42099 0.00000 0.00000 0.00082 0.00082 -0.42017 D19 1.77064 0.00000 0.00000 0.00075 0.00075 1.77139 D20 -2.03385 0.00000 0.00000 -0.00041 -0.00041 -2.03426 D21 0.00010 0.00000 0.00000 -0.00034 -0.00034 -0.00024 D22 2.16022 -0.00001 0.00000 -0.00046 -0.00046 2.15976 D23 0.00011 0.00000 0.00000 -0.00038 -0.00038 -0.00027 D24 2.03407 0.00000 0.00000 -0.00032 -0.00032 2.03375 D25 -2.08900 0.00000 0.00000 -0.00043 -0.00043 -2.08943 D26 2.08921 0.00000 0.00000 -0.00028 -0.00028 2.08893 D27 -2.16002 0.00001 0.00000 -0.00022 -0.00022 -2.16024 D28 0.00010 0.00000 0.00000 -0.00033 -0.00033 -0.00023 D29 -2.75034 0.00000 0.00000 0.00052 0.00052 -2.74982 D30 -0.95878 0.00000 0.00000 0.00020 0.00020 -0.95858 D31 0.83113 0.00000 0.00000 0.00006 0.00006 0.83119 D32 1.53567 0.00000 0.00000 0.00052 0.00052 1.53620 D33 -2.95595 0.00000 0.00000 0.00020 0.00020 -2.95576 D34 -1.16604 0.00000 0.00000 0.00006 0.00006 -1.16598 D35 -0.56946 0.00000 0.00000 0.00047 0.00047 -0.56899 D36 1.22209 0.00000 0.00000 0.00014 0.00014 1.22224 D37 3.01201 0.00000 0.00000 0.00001 0.00001 3.01202 D38 0.45503 0.00000 0.00000 -0.00066 -0.00066 0.45437 D39 -1.26675 0.00000 0.00000 -0.00100 -0.00100 -1.26775 D40 0.42084 0.00000 0.00000 -0.00031 -0.00031 0.42053 D41 2.49271 0.00000 0.00000 -0.00026 -0.00026 2.49245 D42 -1.77079 0.00000 0.00000 -0.00025 -0.00025 -1.77104 D43 0.56928 0.00000 0.00000 0.00014 0.00014 0.56942 D44 -1.22213 0.00000 0.00000 -0.00002 -0.00002 -1.22215 D45 -3.01200 0.00000 0.00000 -0.00004 -0.00004 -3.01203 D46 -1.53586 0.00000 0.00000 0.00010 0.00010 -1.53576 D47 2.95592 0.00000 0.00000 -0.00006 -0.00006 2.95586 D48 1.16605 0.00000 0.00000 -0.00007 -0.00007 1.16598 D49 2.75016 0.00000 0.00000 0.00009 0.00009 2.75025 D50 0.95875 0.00000 0.00000 -0.00007 -0.00007 0.95868 D51 -0.83112 0.00000 0.00000 -0.00008 -0.00008 -0.83121 D52 -0.45496 0.00000 0.00000 0.00043 0.00043 -0.45453 D53 1.26686 0.00000 0.00000 0.00064 0.00064 1.26750 D54 -2.59495 0.00000 0.00000 0.00036 0.00036 -2.59459 D55 2.59493 0.00000 0.00000 -0.00030 -0.00030 2.59464 D56 -0.48274 0.00000 0.00000 0.00032 0.00032 -0.48242 D57 -1.57604 -0.00001 0.00000 -0.00034 -0.00034 -1.57638 D58 1.57604 0.00001 0.00000 0.00032 0.00032 1.57637 D59 0.48275 0.00000 0.00000 -0.00033 -0.00033 0.48241 D60 1.92791 0.00000 0.00000 -0.00041 -0.00041 1.92749 D61 -2.24021 0.00000 0.00000 -0.00044 -0.00044 -2.24066 D62 -0.15770 0.00000 0.00000 -0.00041 -0.00041 -0.15812 D63 -1.92795 0.00000 0.00000 0.00056 0.00056 -1.92739 D64 2.24019 0.00000 0.00000 0.00053 0.00053 2.24072 D65 0.15767 0.00000 0.00000 0.00053 0.00053 0.15820 D66 1.76592 0.00000 0.00000 -0.00036 -0.00036 1.76556 D67 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D68 -2.00980 -0.00001 0.00000 0.00015 0.00015 -2.00965 D69 -2.50752 0.00000 0.00000 -0.00032 -0.00032 -2.50784 D70 2.00974 0.00001 0.00000 0.00005 0.00005 2.00979 D71 -0.00006 0.00000 0.00000 0.00019 0.00019 0.00013 D72 0.00022 0.00000 0.00000 -0.00074 -0.00074 -0.00052 D73 -1.76570 0.00000 0.00000 -0.00037 -0.00037 -1.76607 D74 2.50769 0.00000 0.00000 -0.00023 -0.00023 2.50746 D75 -0.98649 0.00000 0.00000 -0.00004 -0.00004 -0.98653 D76 1.13270 0.00000 0.00000 0.00001 0.00001 1.13271 D77 -3.11379 0.00000 0.00000 -0.00001 -0.00001 -3.11380 D78 -3.02084 0.00001 0.00000 0.00003 0.00003 -3.02081 D79 -0.90164 0.00001 0.00000 0.00008 0.00008 -0.90157 D80 1.13505 0.00001 0.00000 0.00006 0.00006 1.13511 D81 1.25617 0.00000 0.00000 0.00003 0.00003 1.25620 D82 -2.90782 0.00000 0.00000 0.00008 0.00008 -2.90774 D83 -0.87113 0.00000 0.00000 0.00006 0.00006 -0.87107 D84 -0.09844 0.00000 0.00000 -0.00044 -0.00044 -0.09888 D85 1.91048 0.00000 0.00000 -0.00033 -0.00033 1.91015 D86 -2.69537 0.00001 0.00000 -0.00010 -0.00010 -2.69547 D87 0.98652 0.00000 0.00000 -0.00003 -0.00003 0.98649 D88 -1.13267 0.00000 0.00000 -0.00011 -0.00011 -1.13278 D89 3.11382 0.00000 0.00000 -0.00009 -0.00009 3.11373 D90 -1.25614 0.00000 0.00000 -0.00011 -0.00011 -1.25625 D91 2.90786 0.00000 0.00000 -0.00019 -0.00019 2.90766 D92 0.87117 0.00000 0.00000 -0.00018 -0.00018 0.87099 D93 3.02086 -0.00001 0.00000 -0.00011 -0.00011 3.02075 D94 0.90168 -0.00001 0.00000 -0.00019 -0.00019 0.90149 D95 -1.13502 -0.00001 0.00000 -0.00017 -0.00017 -1.13519 D96 0.09853 0.00000 0.00000 0.00014 0.00014 0.09868 D97 2.69521 0.00000 0.00000 0.00063 0.00063 2.69584 D98 -1.91048 0.00000 0.00000 0.00035 0.00035 -1.91013 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001663 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-2.724810D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,19) 1.3866 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,17) 1.3866 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0955 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5582 -DE/DX = 0.0 ! ! R9 R(5,19) 1.5151 -DE/DX = 0.0 ! ! R10 R(6,14) 2.3514 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(8,17) 1.5151 -DE/DX = 0.0 ! ! R14 R(10,14) 2.3514 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0987 -DE/DX = 0.0 ! ! R16 R(11,16) 1.098 -DE/DX = 0.0 ! ! R17 R(11,21) 1.4245 -DE/DX = 0.0 ! ! R18 R(11,22) 1.4245 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3892 -DE/DX = 0.0 ! ! R20 R(12,17) 2.3156 -DE/DX = 0.0 ! ! R21 R(12,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(12,23) 1.0773 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0773 -DE/DX = 0.0 ! ! R24 R(13,19) 2.3154 -DE/DX = 0.0 ! ! R25 R(13,21) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,18) 1.0891 -DE/DX = 0.0 ! ! R27 R(19,20) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7793 -DE/DX = 0.0 ! ! A2 A(2,1,19) 118.4525 -DE/DX = 0.0 ! ! A3 A(3,1,19) 120.2865 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.7791 -DE/DX = 0.0 ! ! A5 A(1,2,17) 118.4543 -DE/DX = 0.0 ! ! A6 A(4,2,17) 120.2857 -DE/DX = 0.0 ! ! A7 A(6,5,7) 105.6681 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.6633 -DE/DX = 0.0 ! ! A9 A(6,5,19) 109.4984 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.2788 -DE/DX = 0.0 ! ! A11 A(7,5,19) 107.6815 -DE/DX = 0.0 ! ! A12 A(8,5,19) 112.7311 -DE/DX = 0.0 ! ! A13 A(5,6,14) 123.5201 -DE/DX = 0.0 ! ! A14 A(5,8,9) 109.2787 -DE/DX = 0.0 ! ! A15 A(5,8,10) 111.6634 -DE/DX = 0.0 ! ! A16 A(5,8,17) 112.7308 -DE/DX = 0.0 ! ! A17 A(9,8,10) 105.6675 -DE/DX = 0.0 ! ! A18 A(9,8,17) 107.6824 -DE/DX = 0.0 ! ! A19 A(10,8,17) 109.4983 -DE/DX = 0.0 ! ! A20 A(8,10,14) 123.5215 -DE/DX = 0.0 ! ! A21 A(14,11,16) 110.0597 -DE/DX = 0.0 ! ! A22 A(14,11,21) 109.888 -DE/DX = 0.0 ! ! A23 A(14,11,22) 109.8872 -DE/DX = 0.0 ! ! A24 A(16,11,21) 109.7875 -DE/DX = 0.0 ! ! A25 A(16,11,22) 109.7868 -DE/DX = 0.0 ! ! A26 A(21,11,22) 107.3902 -DE/DX = 0.0 ! ! A27 A(13,12,17) 106.8146 -DE/DX = 0.0 ! ! A28 A(13,12,22) 108.9967 -DE/DX = 0.0 ! ! A29 A(13,12,23) 127.1098 -DE/DX = 0.0 ! ! A30 A(17,12,22) 106.8878 -DE/DX = 0.0 ! ! A31 A(17,12,23) 88.4704 -DE/DX = 0.0 ! ! A32 A(22,12,23) 114.2791 -DE/DX = 0.0 ! ! A33 A(12,13,15) 127.1058 -DE/DX = 0.0 ! ! A34 A(12,13,19) 106.8199 -DE/DX = 0.0 ! ! A35 A(12,13,21) 108.9942 -DE/DX = 0.0 ! ! A36 A(15,13,19) 88.4784 -DE/DX = 0.0 ! ! A37 A(15,13,21) 114.2766 -DE/DX = 0.0 ! ! A38 A(19,13,21) 106.8891 -DE/DX = 0.0 ! ! A39 A(6,14,10) 60.4388 -DE/DX = 0.0 ! ! A40 A(6,14,11) 104.4817 -DE/DX = 0.0 ! ! A41 A(10,14,11) 104.4804 -DE/DX = 0.0 ! ! A42 A(2,17,8) 120.2467 -DE/DX = 0.0 ! ! A43 A(2,17,12) 98.9685 -DE/DX = 0.0 ! ! A44 A(2,17,18) 119.2248 -DE/DX = 0.0 ! ! A45 A(8,17,12) 93.7273 -DE/DX = 0.0 ! ! A46 A(8,17,18) 115.5328 -DE/DX = 0.0 ! ! A47 A(12,17,18) 99.652 -DE/DX = 0.0 ! ! A48 A(1,19,5) 120.2442 -DE/DX = 0.0 ! ! A49 A(1,19,13) 98.9733 -DE/DX = 0.0 ! ! A50 A(1,19,20) 119.224 -DE/DX = 0.0 ! ! A51 A(5,19,13) 93.7326 -DE/DX = 0.0 ! ! A52 A(5,19,20) 115.5316 -DE/DX = 0.0 ! ! A53 A(13,19,20) 99.6522 -DE/DX = 0.0 ! ! A54 A(11,21,13) 106.8832 -DE/DX = 0.0 ! ! A55 A(11,22,12) 106.8828 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,17) -166.1617 -DE/DX = 0.0 ! ! D3 D(19,1,2,4) 166.1584 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) -0.0032 -DE/DX = 0.0 ! ! D5 D(2,1,19,5) 34.4439 -DE/DX = 0.0 ! ! D6 D(2,1,19,13) -65.2485 -DE/DX = 0.0 ! ! D7 D(2,1,19,20) -171.6783 -DE/DX = 0.0 ! ! D8 D(3,1,19,5) -159.4701 -DE/DX = 0.0 ! ! D9 D(3,1,19,13) 100.8375 -DE/DX = 0.0 ! ! D10 D(3,1,19,20) -5.5922 -DE/DX = 0.0 ! ! D11 D(1,2,17,8) -34.4364 -DE/DX = 0.0 ! ! D12 D(1,2,17,12) 65.2474 -DE/DX = 0.0 ! ! D13 D(1,2,17,18) 171.6741 -DE/DX = 0.0 ! ! D14 D(4,2,17,8) 159.4742 -DE/DX = 0.0 ! ! D15 D(4,2,17,12) -100.842 -DE/DX = 0.0 ! ! D16 D(4,2,17,18) 5.5848 -DE/DX = 0.0 ! ! D17 D(7,5,6,14) -142.8311 -DE/DX = 0.0 ! ! D18 D(8,5,6,14) -24.121 -DE/DX = 0.0 ! ! D19 D(19,5,6,14) 101.4501 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) -116.5313 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) 0.0057 -DE/DX = 0.0 ! ! D22 D(6,5,8,17) 123.7714 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) 0.0064 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) 116.5434 -DE/DX = 0.0 ! ! D25 D(7,5,8,17) -119.6909 -DE/DX = 0.0 ! ! D26 D(19,5,8,9) 119.7029 -DE/DX = 0.0 ! ! D27 D(19,5,8,10) -123.7601 -DE/DX = 0.0 ! ! D28 D(19,5,8,17) 0.0055 -DE/DX = 0.0 ! ! D29 D(6,5,19,1) -157.5826 -DE/DX = 0.0 ! ! D30 D(6,5,19,13) -54.9341 -DE/DX = 0.0 ! ! D31 D(6,5,19,20) 47.6205 -DE/DX = 0.0 ! ! D32 D(7,5,19,1) 87.9877 -DE/DX = 0.0 ! ! D33 D(7,5,19,13) -169.3637 -DE/DX = 0.0 ! ! D34 D(7,5,19,20) -66.8092 -DE/DX = 0.0 ! ! D35 D(8,5,19,1) -32.6277 -DE/DX = 0.0 ! ! D36 D(8,5,19,13) 70.0209 -DE/DX = 0.0 ! ! D37 D(8,5,19,20) 172.5754 -DE/DX = 0.0 ! ! D38 D(5,6,14,10) 26.0711 -DE/DX = 0.0 ! ! D39 D(5,6,14,11) -72.5796 -DE/DX = 0.0 ! ! D40 D(5,8,10,14) 24.1123 -DE/DX = 0.0 ! ! D41 D(9,8,10,14) 142.822 -DE/DX = 0.0 ! ! D42 D(17,8,10,14) -101.4585 -DE/DX = 0.0 ! ! D43 D(5,8,17,2) 32.6174 -DE/DX = 0.0 ! ! D44 D(5,8,17,12) -70.0228 -DE/DX = 0.0 ! ! D45 D(5,8,17,18) -172.5747 -DE/DX = 0.0 ! ! D46 D(9,8,17,2) -87.9982 -DE/DX = 0.0 ! ! D47 D(9,8,17,12) 169.3615 -DE/DX = 0.0 ! ! D48 D(9,8,17,18) 66.8097 -DE/DX = 0.0 ! ! D49 D(10,8,17,2) 157.5723 -DE/DX = 0.0 ! ! D50 D(10,8,17,12) 54.9321 -DE/DX = 0.0 ! ! D51 D(10,8,17,18) -47.6198 -DE/DX = 0.0 ! ! D52 D(8,10,14,6) -26.0673 -DE/DX = 0.0 ! ! D53 D(8,10,14,11) 72.5857 -DE/DX = 0.0 ! ! D54 D(16,11,14,6) -148.6799 -DE/DX = 0.0 ! ! D55 D(16,11,14,10) 148.6787 -DE/DX = 0.0 ! ! D56 D(21,11,14,6) -27.6592 -DE/DX = 0.0 ! ! D57 D(21,11,14,10) -90.3005 -DE/DX = 0.0 ! ! D58 D(22,11,14,6) 90.3007 -DE/DX = 0.0 ! ! D59 D(22,11,14,10) 27.6593 -DE/DX = 0.0 ! ! D60 D(14,11,21,13) 110.4609 -DE/DX = 0.0 ! ! D61 D(16,11,21,13) -128.3548 -DE/DX = 0.0 ! ! D62 D(22,11,21,13) -9.0356 -DE/DX = 0.0 ! ! D63 D(14,11,22,12) -110.4634 -DE/DX = 0.0 ! ! D64 D(16,11,22,12) 128.3532 -DE/DX = 0.0 ! ! D65 D(21,11,22,12) 9.0336 -DE/DX = 0.0 ! ! D66 D(17,12,13,15) 101.1795 -DE/DX = 0.0 ! ! D67 D(17,12,13,19) -0.0003 -DE/DX = 0.0 ! ! D68 D(17,12,13,21) -115.1532 -DE/DX = 0.0 ! ! D69 D(22,12,13,15) -143.6706 -DE/DX = 0.0 ! ! D70 D(22,12,13,19) 115.1496 -DE/DX = 0.0 ! ! D71 D(22,12,13,21) -0.0033 -DE/DX = 0.0 ! ! D72 D(23,12,13,15) 0.0129 -DE/DX = 0.0 ! ! D73 D(23,12,13,19) -101.167 -DE/DX = 0.0 ! ! D74 D(23,12,13,21) 143.6801 -DE/DX = 0.0 ! ! D75 D(13,12,17,2) -56.522 -DE/DX = 0.0 ! ! D76 D(13,12,17,8) 64.899 -DE/DX = 0.0 ! ! D77 D(13,12,17,18) -178.4072 -DE/DX = 0.0 ! ! D78 D(22,12,17,2) -173.0812 -DE/DX = 0.0 ! ! D79 D(22,12,17,8) -51.6602 -DE/DX = 0.0 ! ! D80 D(22,12,17,18) 65.0336 -DE/DX = 0.0 ! ! D81 D(23,12,17,2) 71.9731 -DE/DX = 0.0 ! ! D82 D(23,12,17,8) -166.606 -DE/DX = 0.0 ! ! D83 D(23,12,17,18) -49.9121 -DE/DX = 0.0 ! ! D84 D(13,12,22,11) -5.6404 -DE/DX = 0.0 ! ! D85 D(17,12,22,11) 109.4623 -DE/DX = 0.0 ! ! D86 D(23,12,22,11) -154.4333 -DE/DX = 0.0 ! ! D87 D(12,13,19,1) 56.5232 -DE/DX = 0.0 ! ! D88 D(12,13,19,5) -64.8972 -DE/DX = 0.0 ! ! D89 D(12,13,19,20) 178.4089 -DE/DX = 0.0 ! ! D90 D(15,13,19,1) -71.9716 -DE/DX = 0.0 ! ! D91 D(15,13,19,5) 166.608 -DE/DX = 0.0 ! ! D92 D(15,13,19,20) 49.9142 -DE/DX = 0.0 ! ! D93 D(21,13,19,1) 173.0826 -DE/DX = 0.0 ! ! D94 D(21,13,19,5) 51.6623 -DE/DX = 0.0 ! ! D95 D(21,13,19,20) -65.0316 -DE/DX = 0.0 ! ! D96 D(12,13,21,11) 5.6456 -DE/DX = 0.0 ! ! D97 D(15,13,21,11) 154.4241 -DE/DX = 0.0 ! ! D98 D(19,13,21,11) -109.4626 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407387 0.250430 0.045412 2 6 0 0.407425 1.658186 0.045636 3 1 0 -0.158158 -0.289949 -0.711253 4 1 0 -0.158092 2.198833 -0.710861 5 6 0 1.796126 0.174878 2.143128 6 1 0 2.778942 -0.229630 2.408929 7 1 0 1.106434 -0.188024 2.917847 8 6 0 1.796201 1.733036 2.143367 9 1 0 1.106629 2.095764 2.918276 10 1 0 2.779084 2.137371 2.409194 11 6 0 4.957605 0.953922 1.037453 12 6 0 3.265645 1.648819 -0.295349 13 6 0 3.265518 0.259602 -0.295523 14 1 0 4.790699 0.953786 2.123361 15 1 0 2.985643 -0.390178 -1.107911 16 1 0 6.034239 0.953898 0.821898 17 6 0 1.349702 2.318701 0.819287 18 1 0 1.452067 3.398876 0.725407 19 6 0 1.349696 -0.410350 0.818820 20 1 0 1.451964 -1.490510 0.724650 21 8 0 4.348837 -0.193949 0.453453 22 8 0 4.348967 2.102038 0.453778 23 1 0 2.985721 2.298909 -1.107465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 H 1.088298 2.165178 0.000000 4 H 2.165176 1.088299 2.488782 0.000000 5 C 2.516887 2.920303 3.490384 4.007570 0.000000 6 H 3.382447 3.843579 4.285526 4.925108 1.095538 7 H 2.988610 3.485212 3.844469 4.523674 1.098891 8 C 2.920332 2.516898 4.007598 3.490393 1.558158 9 H 3.485333 2.988715 4.523803 3.844577 2.183132 10 H 3.843561 3.382424 4.925085 4.285501 2.210967 11 C 4.709940 4.709971 5.547632 5.547680 3.438659 12 C 3.200195 2.878503 3.956542 3.492440 3.205957 13 C 2.878409 3.200176 3.492335 3.956543 2.848387 14 H 4.901634 4.901654 5.837217 5.837250 3.094278 15 H 2.896193 3.489079 3.170310 4.091906 3.507634 16 H 5.723571 5.723604 6.499499 6.499552 4.507119 17 C 2.400955 1.386615 3.379534 2.151549 2.558873 18 H 3.386216 2.140879 4.273669 2.468922 3.538711 19 C 1.386628 2.400944 2.151568 3.379525 1.515118 20 H 2.140883 3.386209 2.468939 4.273667 2.214508 21 O 3.987355 4.373951 4.656046 5.233875 3.083402 22 O 4.373931 3.987398 5.233840 4.656107 3.617299 23 H 3.489012 2.896166 4.091840 3.170311 4.061158 6 7 8 9 10 6 H 0.000000 7 H 1.748717 0.000000 8 C 2.210963 2.183133 0.000000 9 H 2.909213 2.283788 1.098893 0.000000 10 H 2.367001 2.909286 1.095541 1.748714 0.000000 11 C 2.833428 4.435249 3.438682 4.435235 2.833403 12 C 3.328449 4.284952 2.848455 3.897242 2.791054 13 C 2.791086 3.897147 3.205945 4.284950 3.328382 14 H 2.351423 3.938115 3.094293 3.938068 2.351419 15 H 3.526566 4.447361 4.061233 5.091245 4.336035 16 H 3.810035 5.475422 4.507139 5.475399 3.810007 17 C 3.326211 3.278231 1.515108 2.124745 2.145651 18 H 4.214368 4.218069 2.214512 2.574121 2.487471 19 C 2.145658 2.124740 2.558886 3.278324 3.326157 20 H 2.487466 2.574096 3.538715 4.218129 4.214316 21 O 2.507933 4.072646 3.617323 4.672264 3.424047 22 O 3.424072 4.672263 3.083422 4.072659 2.507875 23 H 4.336047 5.091139 3.507575 4.447341 3.526427 11 12 13 14 15 11 C 0.000000 12 C 2.263178 0.000000 13 C 2.263197 1.389217 0.000000 14 H 1.098660 2.942622 2.942629 0.000000 15 H 3.209023 2.212728 1.077274 3.937714 0.000000 16 H 1.098001 3.065334 3.065369 1.800055 3.850278 17 C 3.863571 2.315597 3.025399 3.924801 3.705188 18 H 4.285320 2.719137 3.766423 4.367975 4.479937 19 C 3.863424 3.025295 2.315377 3.924691 2.527651 20 H 4.285162 3.766328 2.718938 4.367852 2.630814 21 O 1.424522 2.264908 1.392929 2.073917 2.081985 22 O 1.424530 1.392906 2.264925 2.073914 3.241707 23 H 3.209048 1.077268 2.212762 3.937708 2.689087 16 17 18 19 20 16 H 0.000000 17 C 4.879301 0.000000 18 H 5.194567 1.089068 0.000000 19 C 4.879152 2.729051 3.811746 0.000000 20 H 5.194404 3.811758 4.889386 1.089069 0.000000 21 O 2.072169 3.929638 4.623162 3.029054 3.185356 22 O 2.072168 3.029213 3.185530 3.929501 4.623030 23 H 3.850320 2.527711 2.630863 3.705029 4.479817 21 22 23 21 O 0.000000 22 O 2.295987 0.000000 23 H 3.241743 2.081989 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.109536 -0.703986 -0.726758 2 6 0 -2.109596 0.703770 -0.726860 3 1 0 -2.649116 -1.244580 -1.502003 4 1 0 -2.649223 1.244202 -1.502186 5 6 0 -0.792575 -0.778957 1.416769 6 1 0 0.180709 -1.183332 1.715771 7 1 0 -1.508066 -1.141730 2.167789 8 6 0 -0.792608 0.779201 1.416649 9 1 0 -1.508032 1.142058 2.167694 10 1 0 0.180690 1.183668 1.715492 11 6 0 2.404459 0.000062 0.418533 12 6 0 0.758527 0.694531 -0.970924 13 6 0 0.758496 -0.694687 -0.970779 14 1 0 2.200902 0.000163 1.498171 15 1 0 0.506314 -1.344673 -1.792023 16 1 0 3.487772 0.000065 0.239535 17 6 0 -1.194082 1.364530 0.078082 18 1 0 -1.088668 2.444691 -0.012531 19 6 0 -1.193896 -1.364521 0.078248 20 1 0 -1.088431 -2.444695 -0.012156 21 8 0 1.815877 -1.147988 -0.185467 22 8 0 1.815849 1.148000 -0.185671 23 1 0 0.506204 1.344414 -1.792199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100537 1.0126950 0.9486290 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00005 0.00010 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 0.00001 -0.00002 -0.00007 -0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00063 -0.00099 0.00019 0.00041 -0.00110 7 3PX 0.00026 -0.00038 0.00024 -0.00002 -0.00054 8 3PY 0.00026 -0.00004 0.00025 -0.00017 -0.00035 9 3PZ 0.00020 -0.00020 0.00019 -0.00007 -0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 11 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 13 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00001 15 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00008 0.00004 17 2S 0.00011 0.00000 -0.00007 -0.00010 0.00006 18 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 19 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 20 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 21 3S -0.00116 0.00015 0.00019 0.00040 0.00110 22 3PX -0.00046 0.00008 0.00024 -0.00002 0.00054 23 3PY 0.00015 -0.00022 -0.00025 0.00017 -0.00035 24 3PZ -0.00027 0.00010 0.00019 -0.00007 0.00056 25 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 26 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 27 4ZZ 0.00004 0.00001 -0.00003 -0.00007 0.00004 28 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 29 4XZ -0.00002 0.00000 0.00002 0.00000 -0.00001 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 31 3 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 32 2S 0.00009 -0.00004 0.00012 -0.00020 -0.00028 33 4 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 34 2S -0.00008 0.00006 0.00012 -0.00020 0.00028 35 5 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 36 2S -0.00005 -0.00003 -0.00005 -0.00012 -0.00029 37 2PX -0.00002 0.00001 -0.00006 -0.00013 -0.00015 38 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 39 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 40 3S 0.00049 0.00008 0.00051 -0.00023 0.00028 41 3PX 0.00003 0.00012 0.00002 0.00054 0.00141 42 3PY 0.00011 -0.00017 -0.00001 0.00019 0.00084 43 3PZ -0.00034 0.00031 -0.00041 -0.00027 -0.00056 44 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 45 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 46 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 47 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 48 4XZ 0.00002 -0.00002 0.00003 0.00001 0.00003 49 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 50 6 H 1S -0.00005 0.00008 -0.00007 -0.00004 -0.00018 51 2S 0.00009 -0.00044 0.00010 -0.00027 -0.00023 52 7 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 53 2S 0.00008 -0.00009 0.00012 0.00049 0.00083 54 8 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 55 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 56 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 57 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 58 2PZ -0.00003 -0.00001 0.00000 0.00020 -0.00027 59 3S -0.00013 0.00048 0.00051 -0.00023 -0.00029 60 3PX 0.00010 0.00007 0.00002 0.00054 -0.00141 61 3PY 0.00020 -0.00003 0.00001 -0.00019 0.00084 62 3PZ 0.00043 -0.00017 -0.00041 -0.00027 0.00056 63 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 64 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 65 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 66 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 67 4XZ -0.00003 0.00000 0.00003 0.00001 -0.00003 68 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 69 9 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 70 2S -0.00012 0.00004 0.00012 0.00049 -0.00082 71 10 H 1S 0.00010 -0.00001 -0.00007 -0.00004 0.00018 72 2S -0.00043 -0.00011 0.00010 -0.00027 0.00023 73 11 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 74 2S 0.00019 0.00030 0.04864 -0.00058 0.00000 75 2PX -0.00009 -0.00014 -0.00077 -0.00008 0.00000 76 2PY 0.00036 -0.00023 0.00000 0.00000 0.00008 77 2PZ -0.00011 -0.00017 -0.00066 -0.00010 0.00000 78 3S -0.00153 -0.00241 -0.01350 0.00274 0.00000 79 3PX 0.00023 0.00036 0.00060 -0.00136 0.00000 80 3PY -0.00096 0.00061 0.00000 0.00000 0.00025 81 3PZ 0.00031 0.00049 -0.00001 -0.00099 0.00000 82 4XX 0.00004 0.00007 -0.00875 0.00007 0.00000 83 4YY 0.00021 0.00033 -0.00875 0.00003 0.00000 84 4ZZ 0.00005 0.00009 -0.00878 0.00002 0.00000 85 4XY -0.00011 0.00007 0.00000 0.00000 0.00002 86 4XZ 0.00005 0.00008 0.00006 0.00025 0.00000 87 4YZ -0.00014 0.00009 0.00000 0.00000 0.00003 88 12 C 1S 0.00001 0.00000 -0.00012 0.70285 -0.70155 89 2S 0.00028 0.00012 -0.00038 0.03464 -0.03556 90 2PX 0.00026 0.00002 0.00006 0.00041 -0.00036 91 2PY 0.00014 0.00005 0.00014 0.00024 0.00010 92 2PZ 0.00021 0.00001 0.00002 0.00060 -0.00067 93 3S -0.00225 -0.00022 0.00089 -0.00718 0.01898 94 3PX -0.00109 0.00016 0.00066 0.00005 0.00024 95 3PY -0.00061 -0.00019 -0.00057 -0.00047 -0.00480 96 3PZ -0.00094 0.00023 0.00080 -0.00080 0.00264 97 4XX 0.00012 -0.00001 0.00007 -0.00640 0.00611 98 4YY 0.00012 -0.00008 -0.00003 -0.00645 0.00589 99 4ZZ 0.00006 -0.00002 -0.00003 -0.00635 0.00604 100 4XY 0.00007 0.00004 -0.00004 0.00009 0.00002 101 4XZ 0.00007 0.00000 0.00018 0.00019 -0.00019 102 4YZ 0.00006 0.00004 0.00000 -0.00007 0.00001 103 13 C 1S -0.00001 0.00001 -0.00012 0.70121 0.70319 104 2S -0.00001 0.00031 -0.00038 0.03456 0.03564 105 2PX -0.00010 0.00025 0.00006 0.00041 0.00036 106 2PY 0.00001 -0.00015 -0.00014 -0.00024 0.00010 107 2PZ -0.00008 0.00019 0.00002 0.00060 0.00067 108 3S 0.00075 -0.00213 0.00089 -0.00714 -0.01900 109 3PX 0.00061 -0.00092 0.00066 0.00005 -0.00024 110 3PY -0.00009 0.00064 0.00057 0.00048 -0.00480 111 3PZ 0.00060 -0.00075 0.00080 -0.00080 -0.00264 112 4XX -0.00006 0.00011 0.00007 -0.00638 -0.00612 113 4YY -0.00013 0.00008 -0.00003 -0.00644 -0.00590 114 4ZZ -0.00005 0.00005 -0.00003 -0.00634 -0.00605 115 4XY -0.00001 -0.00008 0.00004 -0.00009 0.00002 116 4XZ -0.00003 0.00006 0.00018 0.00019 0.00019 117 4YZ -0.00001 -0.00007 0.00000 0.00007 0.00001 118 14 H 1S 0.00006 0.00010 -0.00007 -0.00013 0.00000 119 2S 0.00009 0.00014 0.00276 -0.00005 0.00000 120 15 H 1S 0.00003 0.00012 0.00006 -0.00026 -0.00012 121 2S 0.00011 0.00006 0.00039 0.00139 0.00070 122 16 H 1S 0.00010 0.00015 -0.00018 -0.00007 0.00000 123 2S 0.00007 0.00011 0.00240 0.00015 0.00000 124 17 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 125 2S -0.00015 0.00000 0.00012 -0.00041 0.00085 126 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 127 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 128 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 129 3S 0.00114 -0.00016 -0.00079 0.00149 -0.00369 130 3PX -0.00006 -0.00011 -0.00019 0.00090 -0.00076 131 3PY -0.00047 0.00013 0.00067 -0.00037 0.00137 132 3PZ -0.00011 -0.00021 -0.00037 0.00000 0.00002 133 4XX 0.00003 0.00001 0.00004 -0.00005 0.00013 134 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 135 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 136 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 137 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00012 138 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 139 18 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 140 2S 0.00010 -0.00003 -0.00025 -0.00007 -0.00001 141 19 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 142 2S 0.00007 -0.00014 0.00012 -0.00041 -0.00085 143 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 144 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 145 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 146 3S -0.00063 0.00096 -0.00079 0.00148 0.00369 147 3PX -0.00008 -0.00010 -0.00019 0.00090 0.00076 148 3PY -0.00032 0.00037 -0.00067 0.00036 0.00137 149 3PZ -0.00014 -0.00019 -0.00037 0.00000 -0.00002 150 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 151 4YY 0.00001 -0.00002 0.00004 -0.00020 -0.00028 152 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 153 4XY 0.00000 -0.00002 -0.00002 0.00007 0.00010 154 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 155 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 156 20 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 157 2S -0.00007 0.00007 -0.00025 -0.00007 0.00001 158 21 O 1S -0.21528 0.96908 -0.00007 -0.00003 -0.00014 159 2S -0.00552 0.02513 0.00001 0.00009 -0.00035 160 2PX 0.00006 -0.00025 -0.00009 0.00008 0.00006 161 2PY -0.00021 0.00086 0.00000 0.00004 -0.00003 162 2PZ 0.00004 -0.00009 -0.00006 0.00006 0.00002 163 3S -0.00305 0.01284 0.00114 0.00000 0.00352 164 3PX 0.00018 -0.00032 0.00053 -0.00028 -0.00045 165 3PY 0.00001 0.00039 -0.00039 -0.00072 0.00031 166 3PZ 0.00003 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0.360630 0.004885 15 H -0.000059 0.000286 0.000003 -0.000050 0.005648 -0.042181 16 H -0.000002 0.000065 -0.000002 0.000258 0.366200 0.003980 17 C 0.002383 0.374486 -0.039441 -0.033807 0.000261 0.109688 18 H -0.000112 -0.051198 -0.000656 -0.000666 -0.000038 -0.008905 19 C -0.039439 -0.033026 0.002385 0.001388 0.000261 -0.006325 20 H -0.000656 0.005215 -0.000112 -0.000156 -0.000038 0.001100 21 O 0.000029 0.000320 -0.000028 0.000123 0.255640 -0.039161 22 O -0.000028 -0.004493 0.000029 0.013073 0.255629 0.230635 23 H 0.000003 0.000461 -0.000059 0.000522 0.005649 0.381023 13 14 15 16 17 18 1 C -0.016912 -0.000061 -0.004215 0.000006 -0.043953 0.007379 2 C -0.022836 -0.000061 0.002107 0.000006 0.553388 -0.042415 3 H 0.000631 0.000000 0.000298 0.000000 0.006076 -0.000145 4 H -0.000074 0.000000 0.000020 0.000000 -0.052127 -0.007994 5 C -0.004128 0.000522 0.000462 0.000065 -0.033027 0.005215 6 H -0.010499 -0.001798 0.000522 0.000258 0.001389 -0.000156 7 H 0.002065 0.000088 -0.000059 -0.000002 0.002383 -0.000112 8 C -0.014417 0.000522 0.000286 0.000065 0.374486 -0.051198 9 H 0.000341 0.000088 0.000003 -0.000002 -0.039441 -0.000656 10 H 0.000554 -0.001799 -0.000050 0.000258 -0.033807 -0.000666 11 C -0.058171 0.360630 0.005648 0.366200 0.000261 -0.000038 12 C 0.490186 0.004885 -0.042181 0.003980 0.109688 -0.008905 13 C 4.923723 0.004884 0.381023 0.003981 -0.006324 0.001099 14 H 0.004884 0.665396 -0.000394 -0.072749 0.000713 0.000009 15 H 0.381023 -0.000394 0.540731 0.000082 0.001042 -0.000034 16 H 0.003981 -0.072749 0.000082 0.618341 -0.000074 0.000000 17 C -0.006324 0.000713 0.001042 -0.000074 4.999277 0.361915 18 H 0.001099 0.000009 -0.000034 0.000000 0.361915 0.613630 19 C 0.109713 0.000713 -0.018646 -0.000074 -0.022705 0.000137 20 H -0.008909 0.000009 -0.000380 0.000000 0.000137 -0.000004 21 O 0.230623 -0.050904 -0.036734 -0.035479 -0.000388 -0.000011 22 O -0.039161 -0.050903 0.002500 -0.035478 -0.010799 0.000524 23 H -0.042182 -0.000393 -0.000192 0.000082 -0.018635 -0.000380 19 20 21 22 23 1 C 0.553353 -0.042416 0.000580 0.000474 0.002108 2 C -0.043947 0.007379 0.000474 0.000580 -0.004215 3 H -0.052127 -0.007993 -0.000014 0.000001 0.000020 4 H 0.006076 -0.000145 0.000001 -0.000014 0.000298 5 C 0.374479 -0.051197 -0.004492 0.000321 0.000286 6 H -0.033808 -0.000666 0.013070 0.000123 -0.000050 7 H -0.039439 -0.000656 0.000029 -0.000028 0.000003 8 C -0.033026 0.005215 0.000320 -0.004493 0.000461 9 H 0.002385 -0.000112 -0.000028 0.000029 -0.000059 10 H 0.001388 -0.000156 0.000123 0.013073 0.000522 11 C 0.000261 -0.000038 0.255640 0.255629 0.005649 12 C -0.006325 0.001100 -0.039161 0.230635 0.381023 13 C 0.109713 -0.008909 0.230623 -0.039161 -0.042182 14 H 0.000713 0.000009 -0.050904 -0.050903 -0.000393 15 H -0.018646 -0.000380 -0.036734 0.002500 -0.000192 16 H -0.000074 0.000000 -0.035479 -0.035478 0.000082 17 C -0.022705 0.000137 -0.000388 -0.010799 -0.018635 18 H 0.000137 -0.000004 -0.000011 0.000524 -0.000380 19 C 4.999305 0.361915 -0.010801 -0.000388 0.001041 20 H 0.361915 0.613631 0.000524 -0.000011 -0.000034 21 O -0.010801 0.000524 8.190607 -0.042474 0.002500 22 O -0.000388 -0.000011 -0.042474 8.190586 -0.036733 23 H 0.001041 -0.000034 0.002500 -0.036733 0.540715 Mulliken charges: 1 1 C -0.110662 2 C -0.110661 3 H 0.115826 4 H 0.115827 5 C -0.285499 6 H 0.146523 7 H 0.146377 8 C -0.285509 9 H 0.146376 10 H 0.146525 11 C 0.199162 12 C 0.074805 13 C 0.074789 14 H 0.140604 15 H 0.168160 16 H 0.150533 17 C -0.149477 18 H 0.122805 19 C -0.149478 20 H 0.122808 21 O -0.474005 22 O -0.473992 23 H 0.168165 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005164 2 C 0.005166 5 C 0.007401 8 C 0.007392 11 C 0.490298 12 C 0.242970 13 C 0.242949 17 C -0.026671 19 C -0.026671 21 O -0.474005 22 O -0.473992 Electronic spatial extent (au): = 1462.9363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0003 XZ= 2.5914 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0003 XZ= 2.5914 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3442 YYY= -0.0009 ZZZ= -4.5867 XYY= -4.5873 XXY= 0.0014 XXZ= 2.3254 XZZ= 4.2953 YZZ= 0.0005 YYZ= -4.6289 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3994 YYYY= -454.0307 ZZZZ= -400.8075 XXXY= 0.0033 XXXZ= 25.2343 YYYX= -0.0002 YYYZ= 0.0003 ZZZX= -1.4106 ZZZY= -0.0020 XXYY= -270.3238 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0021 YYXZ= 2.4751 ZZXY= -0.0005 N-N= 6.505228474462D+02 E-N=-2.466014260959D+03 KE= 4.958562932598D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176838 29.026236 2 O -19.176829 29.026273 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186434 15.889975 7 O -10.186413 15.884542 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895179 19 O -0.614510 1.756405 20 O -0.603977 1.457279 21 O -0.584675 1.408520 22 O -0.532357 1.336067 23 O -0.511507 1.178770 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142237 28 O -0.441062 1.574473 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719080 32 O -0.384144 1.292314 33 O -0.373262 1.574624 34 O -0.355250 2.367363 35 O -0.348812 1.413686 36 O -0.328576 1.796840 37 O -0.319424 1.469876 38 O -0.317079 1.391342 39 O -0.286252 1.368569 40 O -0.198000 1.279607 41 O -0.185602 1.798686 42 V -0.006976 1.479622 43 V 0.010181 1.673665 44 V 0.083769 0.939873 45 V 0.112319 0.984336 46 V 0.119120 1.771729 47 V 0.122465 1.841693 48 V 0.123158 1.000070 49 V 0.135169 1.073539 50 V 0.144246 1.535750 51 V 0.145263 1.041253 52 V 0.163925 1.653021 53 V 0.171448 1.388951 54 V 0.177644 1.367548 55 V 0.192704 1.270969 56 V 0.197720 2.353039 57 V 0.203004 1.219677 58 V 0.228815 1.314941 59 V 0.236115 1.143406 60 V 0.242695 1.411920 61 V 0.249130 1.439856 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752513 65 V 0.370111 2.525418 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477944 1.842597 69 V 0.491399 1.615900 70 V 0.508273 2.036062 71 V 0.523157 2.095905 72 V 0.546507 2.522756 73 V 0.547872 1.755648 74 V 0.548669 2.108021 75 V 0.568897 2.371416 76 V 0.579354 2.171803 77 V 0.607446 2.323652 78 V 0.613359 1.951016 79 V 0.618222 1.942363 80 V 0.636317 2.359067 81 V 0.663101 2.521633 82 V 0.678638 2.532030 83 V 0.712839 2.399732 84 V 0.722948 2.418594 85 V 0.740950 2.512553 86 V 0.751916 2.579597 87 V 0.775339 2.173994 88 V 0.795756 2.393434 89 V 0.798762 2.614823 90 V 0.810663 2.533623 91 V 0.828479 2.500892 92 V 0.841994 2.285387 93 V 0.854436 2.766166 94 V 0.864518 2.706303 95 V 0.880619 2.597232 96 V 0.884471 2.488866 97 V 0.885196 2.711255 98 V 0.887090 2.867992 99 V 0.898057 2.577372 100 V 0.913802 2.700588 101 V 0.937174 2.656078 102 V 0.940278 2.589280 103 V 0.951221 2.714831 104 V 1.007968 2.256234 105 V 1.014398 2.335466 106 V 1.022972 2.836242 107 V 1.027192 2.465814 108 V 1.092046 3.076255 109 V 1.099176 2.655340 110 V 1.114142 2.822317 111 V 1.149190 2.615960 112 V 1.151810 2.999931 113 V 1.189379 2.470830 114 V 1.204062 2.547918 115 V 1.251298 2.394835 116 V 1.264443 2.522740 117 V 1.367271 2.620180 118 V 1.370432 2.851948 119 V 1.398344 2.557563 120 V 1.427156 2.655779 121 V 1.432168 2.569784 122 V 1.438607 2.643350 123 V 1.475733 2.604469 124 V 1.492054 2.727512 125 V 1.526436 2.731791 126 V 1.585307 2.729158 127 V 1.639972 2.848224 128 V 1.661074 2.867753 129 V 1.720401 2.847914 130 V 1.723417 2.955698 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794201 3.089679 134 V 1.859996 3.080301 135 V 1.877740 3.223167 136 V 1.885291 3.368958 137 V 1.908434 3.243745 138 V 1.935589 3.247648 139 V 1.958243 3.420392 140 V 1.976491 3.549540 141 V 1.978281 3.713207 142 V 1.981006 3.536672 143 V 2.000548 3.502648 144 V 2.019345 3.666133 145 V 2.041528 3.521299 146 V 2.088855 3.490861 147 V 2.120259 3.689689 148 V 2.140781 3.517673 149 V 2.160263 3.640896 150 V 2.230030 3.505800 151 V 2.254890 3.549560 152 V 2.262093 3.557702 153 V 2.279789 3.600080 154 V 2.291937 3.680192 155 V 2.309524 3.817477 156 V 2.318515 3.601861 157 V 2.371179 3.779065 158 V 2.401492 3.844874 159 V 2.434364 3.875187 160 V 2.448045 3.771084 161 V 2.451423 3.854443 162 V 2.484060 3.927443 163 V 2.522273 3.909364 164 V 2.545401 4.007244 165 V 2.598869 4.362493 166 V 2.627361 4.427675 167 V 2.645162 4.262089 168 V 2.675715 4.223320 169 V 2.692962 4.304411 170 V 2.694418 4.369137 171 V 2.736161 4.291609 172 V 2.765834 4.302921 173 V 2.803848 4.577472 174 V 2.866822 4.485871 175 V 2.879869 4.651798 176 V 2.944552 4.768070 177 V 3.105787 4.916534 178 V 3.131139 4.838645 179 V 4.006179 10.862385 180 V 4.105674 10.794415 181 V 4.127679 10.147676 182 V 4.252013 10.394785 183 V 4.268109 10.249958 184 V 4.362041 10.479333 185 V 4.370215 10.258818 186 V 4.448551 10.340455 187 V 4.489379 10.367802 188 V 4.649642 10.705346 189 V 4.874503 11.552504 Total kinetic energy from orbitals= 4.958562932598D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RB3LYP|6-31G(d)|C9H12O2|KS5214|24-N ov-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.4073867179,0 .2504301351,0.0454123566|C,0.4074251395,1.6581861064,0.045636031|H,-0. 1581583838,-0.2899491449,-0.7112526202|H,-0.1580920128,2.1988329898,-0 .7108605344|C,1.7961261588,0.1748775119,2.1431283402|H,2.7789421873,-0 .2296298212,2.4089291288|H,1.106434081,-0.188023821,2.917846808|C,1.79 62013914,1.7330358005,2.1433669906|H,1.1066293281,2.0957644883,2.91827 57237|H,2.7790840527,2.1373707714,2.4091942831|C,4.9576046545,0.953922 4799,1.0374533912|C,3.2656447436,1.6488191259,-0.2953494194|C,3.265518 4581,0.2596017717,-0.2955226246|H,4.7906994865,0.9537863693,2.12336104 62|H,2.9856426169,-0.3901779024,-1.107910895|H,6.03423908,0.9538976475 ,0.8218976478|C,1.349702094,2.3187006896,0.8192867643|H,1.4520669382,3 .3988757257,0.7254066988|C,1.3496963462,-0.4103504689,0.8188202482|H,1 .4519639263,-1.4905102694,0.7246504251|O,4.3488369588,-0.1939493758,0. 4534532479|O,4.3489674893,2.1020379184,0.4537775058|H,2.9857210074,2.2 989094522,-1.1074654936||Version=EM64W-G09RevD.01|State=1-A|HF=-500.48 8669|RMSD=7.711e-009|RMSF=1.447e-005|Dipole=0.1114324,0.0000472,-0.102 3548|Quadrupole=-1.0453254,-1.3285446,2.37387,-0.0002682,2.0469459,-0. 0007099|PG=C01 [X(C9H12O2)]||@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 20 minutes 33.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 17:49:19 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-TS-631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4073867179,0.2504301351,0.0454123566 C,0,0.4074251395,1.6581861064,0.045636031 H,0,-0.1581583838,-0.2899491449,-0.7112526202 H,0,-0.1580920128,2.1988329898,-0.7108605344 C,0,1.7961261588,0.1748775119,2.1431283402 H,0,2.7789421873,-0.2296298212,2.4089291288 H,0,1.106434081,-0.188023821,2.917846808 C,0,1.7962013914,1.7330358005,2.1433669906 H,0,1.1066293281,2.0957644883,2.9182757237 H,0,2.7790840527,2.1373707714,2.4091942831 C,0,4.9576046545,0.9539224799,1.0374533912 C,0,3.2656447436,1.6488191259,-0.2953494194 C,0,3.2655184581,0.2596017717,-0.2955226246 H,0,4.7906994865,0.9537863693,2.1233610462 H,0,2.9856426169,-0.3901779024,-1.107910895 H,0,6.03423908,0.9538976475,0.8218976478 C,0,1.349702094,2.3187006896,0.8192867643 H,0,1.4520669382,3.3988757257,0.7254066988 C,0,1.3496963462,-0.4103504689,0.8188202482 H,0,1.4519639263,-1.4905102694,0.7246504251 O,0,4.3488369588,-0.1939493758,0.4534532479 O,0,4.3489674893,2.1020379184,0.4537775058 H,0,2.9857210074,2.2989094522,-1.1074654936 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.3866 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0955 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5582 calculate D2E/DX2 analytically ! ! R9 R(5,19) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.3514 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(8,17) 1.5151 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.3514 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.098 calculate D2E/DX2 analytically ! ! R17 R(11,21) 1.4245 calculate D2E/DX2 analytically ! ! R18 R(11,22) 1.4245 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3892 calculate D2E/DX2 analytically ! ! R20 R(12,17) 2.3156 calculate D2E/DX2 analytically ! ! R21 R(12,22) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(12,23) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0773 calculate D2E/DX2 analytically ! ! R24 R(13,19) 2.3154 calculate D2E/DX2 analytically ! ! R25 R(13,21) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.0891 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7793 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 118.4525 calculate D2E/DX2 analytically ! ! A3 A(3,1,19) 120.2865 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.7791 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 118.4543 calculate D2E/DX2 analytically ! ! A6 A(4,2,17) 120.2857 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 105.6681 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 111.6633 calculate D2E/DX2 analytically ! ! A9 A(6,5,19) 109.4984 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.2788 calculate D2E/DX2 analytically ! ! A11 A(7,5,19) 107.6815 calculate D2E/DX2 analytically ! ! A12 A(8,5,19) 112.7311 calculate D2E/DX2 analytically ! ! A13 A(5,6,14) 123.5201 calculate D2E/DX2 analytically ! ! A14 A(5,8,9) 109.2787 calculate D2E/DX2 analytically ! ! A15 A(5,8,10) 111.6634 calculate D2E/DX2 analytically ! ! A16 A(5,8,17) 112.7308 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 105.6675 calculate D2E/DX2 analytically ! ! A18 A(9,8,17) 107.6824 calculate D2E/DX2 analytically ! ! A19 A(10,8,17) 109.4983 calculate D2E/DX2 analytically ! ! A20 A(8,10,14) 123.5215 calculate D2E/DX2 analytically ! ! A21 A(14,11,16) 110.0597 calculate D2E/DX2 analytically ! ! A22 A(14,11,21) 109.888 calculate D2E/DX2 analytically ! ! A23 A(14,11,22) 109.8872 calculate D2E/DX2 analytically ! ! A24 A(16,11,21) 109.7875 calculate D2E/DX2 analytically ! ! A25 A(16,11,22) 109.7868 calculate D2E/DX2 analytically ! ! A26 A(21,11,22) 107.3902 calculate D2E/DX2 analytically ! ! A27 A(13,12,17) 106.8146 calculate D2E/DX2 analytically ! ! A28 A(13,12,22) 108.9967 calculate D2E/DX2 analytically ! ! A29 A(13,12,23) 127.1098 calculate D2E/DX2 analytically ! ! A30 A(17,12,22) 106.8878 calculate D2E/DX2 analytically ! ! A31 A(17,12,23) 88.4704 calculate D2E/DX2 analytically ! ! A32 A(22,12,23) 114.2791 calculate D2E/DX2 analytically ! ! A33 A(12,13,15) 127.1058 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 106.8199 calculate D2E/DX2 analytically ! ! A35 A(12,13,21) 108.9942 calculate D2E/DX2 analytically ! ! A36 A(15,13,19) 88.4784 calculate D2E/DX2 analytically ! ! A37 A(15,13,21) 114.2766 calculate D2E/DX2 analytically ! ! A38 A(19,13,21) 106.8891 calculate D2E/DX2 analytically ! ! A39 A(6,14,10) 60.4388 calculate D2E/DX2 analytically ! ! A40 A(6,14,11) 104.4817 calculate D2E/DX2 analytically ! ! A41 A(10,14,11) 104.4804 calculate D2E/DX2 analytically ! ! A42 A(2,17,8) 120.2467 calculate D2E/DX2 analytically ! ! A43 A(2,17,12) 98.9685 calculate D2E/DX2 analytically ! ! A44 A(2,17,18) 119.2248 calculate D2E/DX2 analytically ! ! A45 A(8,17,12) 93.7273 calculate D2E/DX2 analytically ! ! A46 A(8,17,18) 115.5328 calculate D2E/DX2 analytically ! ! A47 A(12,17,18) 99.652 calculate D2E/DX2 analytically ! ! A48 A(1,19,5) 120.2442 calculate D2E/DX2 analytically ! ! A49 A(1,19,13) 98.9733 calculate D2E/DX2 analytically ! ! A50 A(1,19,20) 119.224 calculate D2E/DX2 analytically ! ! A51 A(5,19,13) 93.7326 calculate D2E/DX2 analytically ! ! A52 A(5,19,20) 115.5316 calculate D2E/DX2 analytically ! ! A53 A(13,19,20) 99.6522 calculate D2E/DX2 analytically ! ! A54 A(11,21,13) 106.8832 calculate D2E/DX2 analytically ! ! A55 A(11,22,12) 106.8828 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,17) -166.1617 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,4) 166.1584 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) -0.0032 calculate D2E/DX2 analytically ! ! D5 D(2,1,19,5) 34.4439 calculate D2E/DX2 analytically ! ! D6 D(2,1,19,13) -65.2485 calculate D2E/DX2 analytically ! ! D7 D(2,1,19,20) -171.6783 calculate D2E/DX2 analytically ! ! D8 D(3,1,19,5) -159.4701 calculate D2E/DX2 analytically ! ! D9 D(3,1,19,13) 100.8375 calculate D2E/DX2 analytically ! ! D10 D(3,1,19,20) -5.5922 calculate D2E/DX2 analytically ! ! D11 D(1,2,17,8) -34.4364 calculate D2E/DX2 analytically ! ! D12 D(1,2,17,12) 65.2474 calculate D2E/DX2 analytically ! ! D13 D(1,2,17,18) 171.6741 calculate D2E/DX2 analytically ! ! D14 D(4,2,17,8) 159.4742 calculate D2E/DX2 analytically ! ! D15 D(4,2,17,12) -100.842 calculate D2E/DX2 analytically ! ! D16 D(4,2,17,18) 5.5848 calculate D2E/DX2 analytically ! ! D17 D(7,5,6,14) -142.8311 calculate D2E/DX2 analytically ! ! D18 D(8,5,6,14) -24.121 calculate D2E/DX2 analytically ! ! D19 D(19,5,6,14) 101.4501 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) -116.5313 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) 0.0057 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,17) 123.7714 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) 0.0064 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) 116.5434 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,17) -119.6909 calculate D2E/DX2 analytically ! ! D26 D(19,5,8,9) 119.7029 calculate D2E/DX2 analytically ! ! D27 D(19,5,8,10) -123.7601 calculate D2E/DX2 analytically ! ! D28 D(19,5,8,17) 0.0055 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,1) -157.5826 calculate D2E/DX2 analytically ! ! D30 D(6,5,19,13) -54.9341 calculate D2E/DX2 analytically ! ! D31 D(6,5,19,20) 47.6205 calculate D2E/DX2 analytically ! ! D32 D(7,5,19,1) 87.9877 calculate D2E/DX2 analytically ! ! D33 D(7,5,19,13) -169.3637 calculate D2E/DX2 analytically ! ! D34 D(7,5,19,20) -66.8092 calculate D2E/DX2 analytically ! ! D35 D(8,5,19,1) -32.6277 calculate D2E/DX2 analytically ! ! D36 D(8,5,19,13) 70.0209 calculate D2E/DX2 analytically ! ! D37 D(8,5,19,20) 172.5754 calculate D2E/DX2 analytically ! ! D38 D(5,6,14,10) 26.0711 calculate D2E/DX2 analytically ! ! D39 D(5,6,14,11) -72.5796 calculate D2E/DX2 analytically ! ! D40 D(5,8,10,14) 24.1123 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,14) 142.822 calculate D2E/DX2 analytically ! ! D42 D(17,8,10,14) -101.4585 calculate D2E/DX2 analytically ! ! D43 D(5,8,17,2) 32.6174 calculate D2E/DX2 analytically ! ! D44 D(5,8,17,12) -70.0228 calculate D2E/DX2 analytically ! ! D45 D(5,8,17,18) -172.5747 calculate D2E/DX2 analytically ! ! D46 D(9,8,17,2) -87.9982 calculate D2E/DX2 analytically ! ! D47 D(9,8,17,12) 169.3615 calculate D2E/DX2 analytically ! ! D48 D(9,8,17,18) 66.8097 calculate D2E/DX2 analytically ! ! D49 D(10,8,17,2) 157.5723 calculate D2E/DX2 analytically ! ! D50 D(10,8,17,12) 54.9321 calculate D2E/DX2 analytically ! ! D51 D(10,8,17,18) -47.6198 calculate D2E/DX2 analytically ! ! D52 D(8,10,14,6) -26.0673 calculate D2E/DX2 analytically ! ! D53 D(8,10,14,11) 72.5857 calculate D2E/DX2 analytically ! ! D54 D(16,11,14,6) -148.6799 calculate D2E/DX2 analytically ! ! D55 D(16,11,14,10) 148.6787 calculate D2E/DX2 analytically ! ! D56 D(21,11,14,6) -27.6592 calculate D2E/DX2 analytically ! ! D57 D(21,11,14,10) -90.3005 calculate D2E/DX2 analytically ! ! D58 D(22,11,14,6) 90.3007 calculate D2E/DX2 analytically ! ! D59 D(22,11,14,10) 27.6593 calculate D2E/DX2 analytically ! ! D60 D(14,11,21,13) 110.4609 calculate D2E/DX2 analytically ! ! D61 D(16,11,21,13) -128.3548 calculate D2E/DX2 analytically ! ! D62 D(22,11,21,13) -9.0356 calculate D2E/DX2 analytically ! ! D63 D(14,11,22,12) -110.4634 calculate D2E/DX2 analytically ! ! D64 D(16,11,22,12) 128.3532 calculate D2E/DX2 analytically ! ! D65 D(21,11,22,12) 9.0336 calculate D2E/DX2 analytically ! ! D66 D(17,12,13,15) 101.1795 calculate D2E/DX2 analytically ! ! D67 D(17,12,13,19) -0.0003 calculate D2E/DX2 analytically ! ! D68 D(17,12,13,21) -115.1532 calculate D2E/DX2 analytically ! ! D69 D(22,12,13,15) -143.6706 calculate D2E/DX2 analytically ! ! D70 D(22,12,13,19) 115.1496 calculate D2E/DX2 analytically ! ! D71 D(22,12,13,21) -0.0033 calculate D2E/DX2 analytically ! ! D72 D(23,12,13,15) 0.0129 calculate D2E/DX2 analytically ! ! D73 D(23,12,13,19) -101.167 calculate D2E/DX2 analytically ! ! D74 D(23,12,13,21) 143.6801 calculate D2E/DX2 analytically ! ! D75 D(13,12,17,2) -56.522 calculate D2E/DX2 analytically ! ! D76 D(13,12,17,8) 64.899 calculate D2E/DX2 analytically ! ! D77 D(13,12,17,18) -178.4072 calculate D2E/DX2 analytically ! ! D78 D(22,12,17,2) -173.0812 calculate D2E/DX2 analytically ! ! D79 D(22,12,17,8) -51.6602 calculate D2E/DX2 analytically ! ! D80 D(22,12,17,18) 65.0336 calculate D2E/DX2 analytically ! ! D81 D(23,12,17,2) 71.9731 calculate D2E/DX2 analytically ! ! D82 D(23,12,17,8) -166.606 calculate D2E/DX2 analytically ! ! D83 D(23,12,17,18) -49.9121 calculate D2E/DX2 analytically ! ! D84 D(13,12,22,11) -5.6404 calculate D2E/DX2 analytically ! ! D85 D(17,12,22,11) 109.4623 calculate D2E/DX2 analytically ! ! D86 D(23,12,22,11) -154.4333 calculate D2E/DX2 analytically ! ! D87 D(12,13,19,1) 56.5232 calculate D2E/DX2 analytically ! ! D88 D(12,13,19,5) -64.8972 calculate D2E/DX2 analytically ! ! D89 D(12,13,19,20) 178.4089 calculate D2E/DX2 analytically ! ! D90 D(15,13,19,1) -71.9716 calculate D2E/DX2 analytically ! ! D91 D(15,13,19,5) 166.608 calculate D2E/DX2 analytically ! ! D92 D(15,13,19,20) 49.9142 calculate D2E/DX2 analytically ! ! D93 D(21,13,19,1) 173.0826 calculate D2E/DX2 analytically ! ! D94 D(21,13,19,5) 51.6623 calculate D2E/DX2 analytically ! ! D95 D(21,13,19,20) -65.0316 calculate D2E/DX2 analytically ! ! D96 D(12,13,21,11) 5.6456 calculate D2E/DX2 analytically ! ! D97 D(15,13,21,11) 154.4241 calculate D2E/DX2 analytically ! ! D98 D(19,13,21,11) -109.4626 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407387 0.250430 0.045412 2 6 0 0.407425 1.658186 0.045636 3 1 0 -0.158158 -0.289949 -0.711253 4 1 0 -0.158092 2.198833 -0.710861 5 6 0 1.796126 0.174878 2.143128 6 1 0 2.778942 -0.229630 2.408929 7 1 0 1.106434 -0.188024 2.917847 8 6 0 1.796201 1.733036 2.143367 9 1 0 1.106629 2.095764 2.918276 10 1 0 2.779084 2.137371 2.409194 11 6 0 4.957605 0.953922 1.037453 12 6 0 3.265645 1.648819 -0.295349 13 6 0 3.265518 0.259602 -0.295523 14 1 0 4.790699 0.953786 2.123361 15 1 0 2.985643 -0.390178 -1.107911 16 1 0 6.034239 0.953898 0.821898 17 6 0 1.349702 2.318701 0.819287 18 1 0 1.452067 3.398876 0.725407 19 6 0 1.349696 -0.410350 0.818820 20 1 0 1.451964 -1.490510 0.724650 21 8 0 4.348837 -0.193949 0.453453 22 8 0 4.348967 2.102038 0.453778 23 1 0 2.985721 2.298909 -1.107465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 H 1.088298 2.165178 0.000000 4 H 2.165176 1.088299 2.488782 0.000000 5 C 2.516887 2.920303 3.490384 4.007570 0.000000 6 H 3.382447 3.843579 4.285526 4.925108 1.095538 7 H 2.988610 3.485212 3.844469 4.523674 1.098891 8 C 2.920332 2.516898 4.007598 3.490393 1.558158 9 H 3.485333 2.988715 4.523803 3.844577 2.183132 10 H 3.843561 3.382424 4.925085 4.285501 2.210967 11 C 4.709940 4.709971 5.547632 5.547680 3.438659 12 C 3.200195 2.878503 3.956542 3.492440 3.205957 13 C 2.878409 3.200176 3.492335 3.956543 2.848387 14 H 4.901634 4.901654 5.837217 5.837250 3.094278 15 H 2.896193 3.489079 3.170310 4.091906 3.507634 16 H 5.723571 5.723604 6.499499 6.499552 4.507119 17 C 2.400955 1.386615 3.379534 2.151549 2.558873 18 H 3.386216 2.140879 4.273669 2.468922 3.538711 19 C 1.386628 2.400944 2.151568 3.379525 1.515118 20 H 2.140883 3.386209 2.468939 4.273667 2.214508 21 O 3.987355 4.373951 4.656046 5.233875 3.083402 22 O 4.373931 3.987398 5.233840 4.656107 3.617299 23 H 3.489012 2.896166 4.091840 3.170311 4.061158 6 7 8 9 10 6 H 0.000000 7 H 1.748717 0.000000 8 C 2.210963 2.183133 0.000000 9 H 2.909213 2.283788 1.098893 0.000000 10 H 2.367001 2.909286 1.095541 1.748714 0.000000 11 C 2.833428 4.435249 3.438682 4.435235 2.833403 12 C 3.328449 4.284952 2.848455 3.897242 2.791054 13 C 2.791086 3.897147 3.205945 4.284950 3.328382 14 H 2.351423 3.938115 3.094293 3.938068 2.351419 15 H 3.526566 4.447361 4.061233 5.091245 4.336035 16 H 3.810035 5.475422 4.507139 5.475399 3.810007 17 C 3.326211 3.278231 1.515108 2.124745 2.145651 18 H 4.214368 4.218069 2.214512 2.574121 2.487471 19 C 2.145658 2.124740 2.558886 3.278324 3.326157 20 H 2.487466 2.574096 3.538715 4.218129 4.214316 21 O 2.507933 4.072646 3.617323 4.672264 3.424047 22 O 3.424072 4.672263 3.083422 4.072659 2.507875 23 H 4.336047 5.091139 3.507575 4.447341 3.526427 11 12 13 14 15 11 C 0.000000 12 C 2.263178 0.000000 13 C 2.263197 1.389217 0.000000 14 H 1.098660 2.942622 2.942629 0.000000 15 H 3.209023 2.212728 1.077274 3.937714 0.000000 16 H 1.098001 3.065334 3.065369 1.800055 3.850278 17 C 3.863571 2.315597 3.025399 3.924801 3.705188 18 H 4.285320 2.719137 3.766423 4.367975 4.479937 19 C 3.863424 3.025295 2.315377 3.924691 2.527651 20 H 4.285162 3.766328 2.718938 4.367852 2.630814 21 O 1.424522 2.264908 1.392929 2.073917 2.081985 22 O 1.424530 1.392906 2.264925 2.073914 3.241707 23 H 3.209048 1.077268 2.212762 3.937708 2.689087 16 17 18 19 20 16 H 0.000000 17 C 4.879301 0.000000 18 H 5.194567 1.089068 0.000000 19 C 4.879152 2.729051 3.811746 0.000000 20 H 5.194404 3.811758 4.889386 1.089069 0.000000 21 O 2.072169 3.929638 4.623162 3.029054 3.185356 22 O 2.072168 3.029213 3.185530 3.929501 4.623030 23 H 3.850320 2.527711 2.630863 3.705029 4.479817 21 22 23 21 O 0.000000 22 O 2.295987 0.000000 23 H 3.241743 2.081989 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.109536 -0.703986 -0.726758 2 6 0 -2.109596 0.703770 -0.726860 3 1 0 -2.649116 -1.244580 -1.502003 4 1 0 -2.649223 1.244202 -1.502186 5 6 0 -0.792575 -0.778957 1.416769 6 1 0 0.180709 -1.183332 1.715771 7 1 0 -1.508066 -1.141730 2.167789 8 6 0 -0.792608 0.779201 1.416649 9 1 0 -1.508032 1.142058 2.167694 10 1 0 0.180690 1.183668 1.715492 11 6 0 2.404459 0.000062 0.418533 12 6 0 0.758527 0.694531 -0.970924 13 6 0 0.758496 -0.694687 -0.970779 14 1 0 2.200902 0.000163 1.498171 15 1 0 0.506314 -1.344673 -1.792023 16 1 0 3.487772 0.000065 0.239535 17 6 0 -1.194082 1.364530 0.078082 18 1 0 -1.088668 2.444691 -0.012531 19 6 0 -1.193896 -1.364521 0.078248 20 1 0 -1.088431 -2.444695 -0.012156 21 8 0 1.815877 -1.147988 -0.185467 22 8 0 1.815849 1.148000 -0.185671 23 1 0 0.506204 1.344414 -1.792199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100537 1.0126950 0.9486290 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986445156937 -1.330341198208 -1.373374140622 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986445156937 -1.330341198208 -1.373374140622 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986445156937 -1.330341198208 -1.373374140622 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986445156937 -1.330341198208 -1.373374140622 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.986557968789 1.329932074705 -1.373566326882 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.986557968789 1.329932074705 -1.373566326882 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.986557968789 1.329932074705 -1.373566326882 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.986557968789 1.329932074705 -1.373566326882 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -5.006104466970 -2.351915471244 -2.838374077139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -5.006104466970 -2.351915471244 -2.838374077139 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -5.006306630059 2.351201210834 -2.838720270694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -5.006306630059 2.351201210834 -2.838720270694 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.497749518186 -1.472015322383 2.677306112131 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -1.497749518186 -1.472015322383 2.677306112131 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -1.497749518186 -1.472015322383 2.677306112131 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.497749518186 -1.472015322383 2.677306112131 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.341491218061 -2.236174081501 3.242336870592 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.341491218061 -2.236174081501 3.242336870592 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.849830838304 -2.157557215737 4.096527003266 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -2.849830838304 -2.157557215737 4.096527003266 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -1.497812042040 1.472477143267 2.677078636079 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 22 SP 3 bf 55 - 58 -1.497812042040 1.472477143267 2.677078636079 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 23 SP 1 bf 59 - 62 -1.497812042040 1.472477143267 2.677078636079 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -1.497812042040 1.472477143267 2.677078636079 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.849767044581 2.158177322163 4.096348468113 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.849767044581 2.158177322163 4.096348468113 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.341454553268 2.236808799670 3.241809159097 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 0.341454553268 2.236808799670 3.241809159097 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 4.543769732703 0.000117290749 0.790913069324 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 30 SP 3 bf 74 - 77 4.543769732703 0.000117290749 0.790913069324 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 31 SP 1 bf 78 - 81 4.543769732703 0.000117290749 0.790913069324 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 4.543769732703 0.000117290749 0.790913069324 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.433407649488 1.312472600520 -1.834780954661 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.433407649488 1.312472600520 -1.834780954661 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.433407649488 1.312472600520 -1.834780954661 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.433407649488 1.312472600520 -1.834780954661 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.433349037429 -1.312767754378 -1.834507195232 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.433349037429 -1.312767754378 -1.834507195232 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.433349037429 -1.312767754378 -1.834507195232 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.433349037429 -1.312767754378 -1.834507195232 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 4.159102215911 0.000308597398 2.831132336805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 4.159102215911 0.000308597398 2.831132336805 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 0.956793963664 -2.541064055173 -3.386432260811 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 0.956793963664 -2.541064055173 -3.386432260811 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 6.590933301360 0.000123546811 0.452655153381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 6.590933301360 0.000123546811 0.452655153381 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -2.256487216995 2.578587877712 0.147552750326 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -2.256487216995 2.578587877712 0.147552750326 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -2.256487216995 2.578587877712 0.147552750326 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -2.256487216995 2.578587877712 0.147552750326 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.057284183108 4.619796020879 -0.023680571854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.057284183108 4.619796020879 -0.023680571854 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -2.256136600444 -2.578571468391 0.147867569346 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 54 SP 3 bf 142 - 145 -2.256136600444 -2.578571468391 0.147867569346 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 55 SP 1 bf 146 - 149 -2.256136600444 -2.578571468391 0.147867569346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -2.256136600444 -2.578571468391 0.147867569346 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -2.056836206735 -4.619804542367 -0.022972246909 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -2.056836206735 -4.619804542367 -0.022972246909 0.1612777588D+00 0.1000000000D+01 Atom O21 Shell 59 S 6 bf 158 - 158 3.431510353107 -2.169382501954 -0.350482276802 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 60 SP 3 bf 159 - 162 3.431510353107 -2.169382501954 -0.350482276802 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 61 SP 1 bf 163 - 166 3.431510353107 -2.169382501954 -0.350482276802 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 62 D 1 bf 167 - 172 3.431510353107 -2.169382501954 -0.350482276802 0.8000000000D+00 0.1000000000D+01 Atom O22 Shell 63 S 6 bf 173 - 173 3.431457130651 2.169404721639 -0.350867959226 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 64 SP 3 bf 174 - 177 3.431457130651 2.169404721639 -0.350867959226 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 65 SP 1 bf 178 - 181 3.431457130651 2.169404721639 -0.350867959226 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 66 D 1 bf 182 - 187 3.431457130651 2.169404721639 -0.350867959226 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.956586750060 2.540574649216 -3.386764794476 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.956586750060 2.540574649216 -3.386764794476 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5228474462 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\EXO-TS-TS-631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668969 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.23D-13 1.20D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.33D-16 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00005 0.00010 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 0.00001 -0.00002 -0.00007 -0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00063 -0.00099 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0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00003 0.00000 0.00003 0.00010 161 162 163 164 165 161 2PY 0.66557 162 2PZ 0.00000 0.71657 163 3S 0.00000 0.00000 0.75619 164 3PX 0.00000 0.00000 0.00000 0.26574 165 3PY 0.21180 0.00000 0.00000 0.00000 0.26979 166 3PZ 0.00000 0.23215 0.00000 0.00000 0.00000 167 4XX 0.00000 0.00000 -0.00294 0.00000 0.00000 168 4YY 0.00000 0.00000 -0.01283 0.00000 0.00000 169 4ZZ 0.00000 0.00000 -0.00452 0.00000 0.00000 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 -0.00002 0.00000 0.00002 174 2S -0.00001 0.00000 0.00039 0.00000 -0.00063 175 2PX 0.00000 0.00000 0.00000 0.00005 0.00000 176 2PY -0.00009 0.00000 -0.00113 0.00000 -0.00629 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S -0.00113 0.00000 0.00661 0.00000 -0.00515 179 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 180 3PY -0.00629 0.00000 -0.00516 0.00000 -0.02517 181 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00006 183 4YY 0.00001 0.00000 -0.00029 0.00000 0.00002 184 4ZZ 0.00000 0.00000 0.00002 0.00000 -0.00005 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00001 0.00002 0.00003 189 2S 0.00014 -0.00001 0.00029 0.00085 0.00122 166 167 168 169 170 166 3PZ 0.30856 167 4XX 0.00000 0.00104 168 4YY 0.00000 -0.00011 0.00294 169 4ZZ 0.00000 0.00001 -0.00008 0.00079 170 4XY 0.00000 0.00000 0.00000 0.00000 0.00161 171 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 177 2PZ 0.00014 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 -0.00002 -0.00029 0.00002 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PY 0.00000 -0.00006 0.00002 -0.00005 0.00000 181 3PZ 0.00162 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00003 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00018 0.00000 0.00002 -0.00001 0.00000 171 172 173 174 175 171 4XZ 0.00045 172 4YZ 0.00000 0.00151 173 22 O 1S 0.00000 0.00000 2.07557 174 2S 0.00000 0.00000 -0.04159 0.50359 175 2PX 0.00000 0.00000 0.00000 0.00000 0.64787 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00000 -0.04102 0.45247 0.00000 179 3PX 0.00000 0.00000 0.00000 0.00000 0.20359 180 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00051 -0.00156 0.00000 183 4YY 0.00000 0.00000 -0.00042 -0.00456 0.00000 184 4ZZ 0.00000 0.00000 -0.00047 -0.00300 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00006 -0.00004 189 2S 0.00000 -0.00001 0.00016 -0.00225 -0.00058 176 177 178 179 180 176 2PY 0.66559 177 2PZ 0.00000 0.71655 178 3S 0.00000 0.00000 0.75619 179 3PX 0.00000 0.00000 0.00000 0.26575 180 3PY 0.21181 0.00000 0.00000 0.00000 0.26980 181 3PZ 0.00000 0.23213 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00294 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.01283 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00452 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 -0.00014 -0.00308 -0.00017 -0.00010 189 2S -0.00012 -0.00326 -0.01369 0.00034 -0.00030 181 182 183 184 185 181 3PZ 0.30854 182 4XX 0.00000 0.00104 183 4YY 0.00000 -0.00011 0.00294 184 4ZZ 0.00000 0.00001 -0.00008 0.00079 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00161 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00288 0.00003 0.00000 0.00008 0.00001 189 2S -0.01158 0.00011 0.00015 0.00047 0.00002 186 187 188 189 186 4XZ 0.00045 187 4YZ 0.00000 0.00151 188 23 H 1S 0.00006 0.00001 0.21549 189 2S 0.00007 0.00004 0.10062 0.12398 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64894 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50003 7 3PX 0.32197 8 3PY 0.20204 9 3PZ 0.30108 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99191 17 2S 0.70501 18 2PX 0.64893 19 2PY 0.74795 20 2PZ 0.68316 21 3S 0.50003 22 3PX 0.32199 23 3PY 0.20203 24 3PZ 0.30108 25 4XX -0.01177 26 4YY 0.00154 27 4ZZ -0.00527 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00997 31 3 H 1S 0.53307 32 2S 0.35110 33 4 H 1S 0.53307 34 2S 0.35110 35 5 C 1S 1.99220 36 2S 0.68132 37 2PX 0.72499 38 2PY 0.68461 39 2PZ 0.69614 40 3S 0.58932 41 3PX 0.33283 42 3PY 0.27009 43 3PZ 0.28726 44 4XX 0.00505 45 4YY -0.00217 46 4ZZ -0.00062 47 4XY 0.00716 48 4XZ 0.00969 49 4YZ 0.00762 50 6 H 1S 0.53199 51 2S 0.32148 52 7 H 1S 0.52953 53 2S 0.32409 54 8 C 1S 1.99220 55 2S 0.68132 56 2PX 0.72499 57 2PY 0.68461 58 2PZ 0.69614 59 3S 0.58933 60 3PX 0.33283 61 3PY 0.27010 62 3PZ 0.28726 63 4XX 0.00505 64 4YY -0.00217 65 4ZZ -0.00062 66 4XY 0.00716 67 4XZ 0.00969 68 4YZ 0.00762 69 9 H 1S 0.52953 70 2S 0.32410 71 10 H 1S 0.53199 72 2S 0.32148 73 11 C 1S 1.99193 74 2S 0.70993 75 2PX 0.72993 76 2PY 0.53053 77 2PZ 0.72498 78 3S 0.45538 79 3PX 0.24757 80 3PY 0.09851 81 3PZ 0.23709 82 4XX 0.01406 83 4YY 0.00334 84 4ZZ 0.01373 85 4XY 0.01769 86 4XZ 0.00681 87 4YZ 0.01935 88 12 C 1S 1.99219 89 2S 0.70394 90 2PX 0.59317 91 2PY 0.75708 92 2PZ 0.65430 93 3S 0.49497 94 3PX 0.25387 95 3PY 0.17398 96 3PZ 0.26761 97 4XX -0.00743 98 4YY 0.00526 99 4ZZ -0.00002 100 4XY 0.01112 101 4XZ 0.01090 102 4YZ 0.01425 103 13 C 1S 1.99219 104 2S 0.70394 105 2PX 0.59316 106 2PY 0.75709 107 2PZ 0.65429 108 3S 0.49499 109 3PX 0.25387 110 3PY 0.17400 111 3PZ 0.26760 112 4XX -0.00742 113 4YY 0.00527 114 4ZZ -0.00003 115 4XY 0.01112 116 4XZ 0.01091 117 4YZ 0.01425 118 14 H 1S 0.54160 119 2S 0.31780 120 15 H 1S 0.52971 121 2S 0.30213 122 16 H 1S 0.54013 123 2S 0.30934 124 17 C 1S 1.99262 125 2S 0.70383 126 2PX 0.61234 127 2PY 0.72535 128 2PZ 0.68247 129 3S 0.59620 130 3PX 0.32770 131 3PY 0.24310 132 3PZ 0.25793 133 4XX -0.01515 134 4YY 0.01157 135 4ZZ -0.00535 136 4XY 0.00395 137 4XZ 0.00662 138 4YZ 0.00631 139 18 H 1S 0.53359 140 2S 0.34361 141 19 C 1S 1.99262 142 2S 0.70383 143 2PX 0.61234 144 2PY 0.72534 145 2PZ 0.68246 146 3S 0.59622 147 3PX 0.32768 148 3PY 0.24311 149 3PZ 0.25793 150 4XX -0.01515 151 4YY 0.01157 152 4ZZ -0.00535 153 4XY 0.00395 154 4XZ 0.00662 155 4YZ 0.00631 156 20 H 1S 0.53359 157 2S 0.34361 158 21 O 1S 1.99234 159 2S 0.89932 160 2PX 0.93692 161 2PY 0.96351 162 2PZ 1.01242 163 3S 1.00629 164 3PX 0.52120 165 3PY 0.55961 166 3PZ 0.56887 167 4XX 0.00128 168 4YY -0.00122 169 4ZZ -0.00485 170 4XY 0.00766 171 4XZ 0.00371 172 4YZ 0.00695 173 22 O 1S 1.99234 174 2S 0.89932 175 2PX 0.93693 176 2PY 0.96353 177 2PZ 1.01239 178 3S 1.00628 179 3PX 0.52120 180 3PY 0.55963 181 3PZ 0.56883 182 4XX 0.00128 183 4YY -0.00122 184 4ZZ -0.00485 185 4XY 0.00766 186 4XZ 0.00371 187 4YZ 0.00695 188 23 H 1S 0.52971 189 2S 0.30213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906308 0.509960 0.367132 -0.051750 -0.023523 0.003494 2 C 0.509960 4.906240 -0.051748 0.367131 -0.031230 0.001073 3 H 0.367132 -0.051748 0.624215 -0.007408 0.005698 -0.000199 4 H -0.051750 0.367131 -0.007408 0.624218 -0.000156 0.000017 5 C -0.023523 -0.031230 0.005698 -0.000156 5.060551 0.352752 6 H 0.003494 0.001073 -0.000199 0.000017 0.352752 0.605941 7 H -0.005868 0.001689 -0.000050 -0.000001 0.375826 -0.042572 8 C -0.031229 -0.023525 -0.000156 0.005698 0.333676 -0.027674 9 H 0.001688 -0.005866 -0.000001 -0.000050 -0.034064 0.004405 10 H 0.001073 0.003493 0.000017 -0.000199 -0.027673 -0.012410 11 C -0.000126 -0.000126 0.000000 0.000000 -0.000444 -0.000290 12 C -0.022841 -0.016891 -0.000074 0.000631 -0.014422 0.000554 13 C -0.016912 -0.022836 0.000631 -0.000074 -0.004128 -0.010499 14 H -0.000061 -0.000061 0.000000 0.000000 0.000522 -0.001798 15 H -0.004215 0.002107 0.000298 0.000020 0.000462 0.000522 16 H 0.000006 0.000006 0.000000 0.000000 0.000065 0.000258 17 C -0.043953 0.553388 0.006076 -0.052127 -0.033027 0.001389 18 H 0.007379 -0.042415 -0.000145 -0.007994 0.005215 -0.000156 19 C 0.553353 -0.043947 -0.052127 0.006076 0.374479 -0.033808 20 H -0.042416 0.007379 -0.007993 -0.000145 -0.051197 -0.000666 21 O 0.000580 0.000474 -0.000014 0.000001 -0.004492 0.013070 22 O 0.000474 0.000580 0.000001 -0.000014 0.000321 0.000123 23 H 0.002108 -0.004215 0.000020 0.000298 0.000286 -0.000050 7 8 9 10 11 12 1 C -0.005868 -0.031229 0.001688 0.001073 -0.000126 -0.022841 2 C 0.001689 -0.023525 -0.005866 0.003493 -0.000126 -0.016891 3 H -0.000050 -0.000156 -0.000001 0.000017 0.000000 -0.000074 4 H -0.000001 0.005698 -0.000050 -0.000199 0.000000 0.000631 5 C 0.375826 0.333676 -0.034064 -0.027673 -0.000444 -0.014422 6 H -0.042572 -0.027674 0.004405 -0.012410 -0.000290 0.000554 7 H 0.602105 -0.034062 -0.012450 0.004406 -0.000014 0.000341 8 C -0.034062 5.060545 0.375828 0.352749 -0.000445 -0.004119 9 H -0.012450 0.375828 0.602108 -0.042574 -0.000014 0.002064 10 H 0.004406 0.352749 -0.042574 0.605945 -0.000290 -0.010503 11 C -0.000014 -0.000445 -0.000014 -0.000290 4.669087 -0.058169 12 C 0.000341 -0.004119 0.002064 -0.010503 -0.058169 4.923699 13 C 0.002065 -0.014417 0.000341 0.000554 -0.058171 0.490186 14 H 0.000088 0.000522 0.000088 -0.001799 0.360630 0.004885 15 H -0.000059 0.000286 0.000003 -0.000050 0.005648 -0.042181 16 H -0.000002 0.000065 -0.000002 0.000258 0.366200 0.003980 17 C 0.002383 0.374486 -0.039441 -0.033808 0.000261 0.109688 18 H -0.000112 -0.051198 -0.000656 -0.000666 -0.000038 -0.008905 19 C -0.039439 -0.033026 0.002385 0.001388 0.000261 -0.006325 20 H -0.000656 0.005215 -0.000112 -0.000156 -0.000038 0.001100 21 O 0.000029 0.000320 -0.000028 0.000123 0.255639 -0.039161 22 O -0.000028 -0.004493 0.000029 0.013073 0.255629 0.230635 23 H 0.000003 0.000461 -0.000059 0.000522 0.005649 0.381023 13 14 15 16 17 18 1 C -0.016912 -0.000061 -0.004215 0.000006 -0.043953 0.007379 2 C -0.022836 -0.000061 0.002107 0.000006 0.553388 -0.042415 3 H 0.000631 0.000000 0.000298 0.000000 0.006076 -0.000145 4 H -0.000074 0.000000 0.000020 0.000000 -0.052127 -0.007994 5 C -0.004128 0.000522 0.000462 0.000065 -0.033027 0.005215 6 H -0.010499 -0.001798 0.000522 0.000258 0.001389 -0.000156 7 H 0.002065 0.000088 -0.000059 -0.000002 0.002383 -0.000112 8 C -0.014417 0.000522 0.000286 0.000065 0.374486 -0.051198 9 H 0.000341 0.000088 0.000003 -0.000002 -0.039441 -0.000656 10 H 0.000554 -0.001799 -0.000050 0.000258 -0.033808 -0.000666 11 C -0.058171 0.360630 0.005648 0.366200 0.000261 -0.000038 12 C 0.490186 0.004885 -0.042181 0.003980 0.109688 -0.008905 13 C 4.923724 0.004884 0.381023 0.003981 -0.006324 0.001099 14 H 0.004884 0.665396 -0.000394 -0.072749 0.000713 0.000009 15 H 0.381023 -0.000394 0.540731 0.000082 0.001042 -0.000034 16 H 0.003981 -0.072749 0.000082 0.618341 -0.000074 0.000000 17 C -0.006324 0.000713 0.001042 -0.000074 4.999277 0.361915 18 H 0.001099 0.000009 -0.000034 0.000000 0.361915 0.613630 19 C 0.109713 0.000713 -0.018646 -0.000074 -0.022705 0.000137 20 H -0.008909 0.000009 -0.000380 0.000000 0.000137 -0.000004 21 O 0.230623 -0.050904 -0.036734 -0.035479 -0.000388 -0.000011 22 O -0.039161 -0.050903 0.002500 -0.035478 -0.010799 0.000524 23 H -0.042182 -0.000393 -0.000192 0.000082 -0.018635 -0.000380 19 20 21 22 23 1 C 0.553353 -0.042416 0.000580 0.000474 0.002108 2 C -0.043947 0.007379 0.000474 0.000580 -0.004215 3 H -0.052127 -0.007993 -0.000014 0.000001 0.000020 4 H 0.006076 -0.000145 0.000001 -0.000014 0.000298 5 C 0.374479 -0.051197 -0.004492 0.000321 0.000286 6 H -0.033808 -0.000666 0.013070 0.000123 -0.000050 7 H -0.039439 -0.000656 0.000029 -0.000028 0.000003 8 C -0.033026 0.005215 0.000320 -0.004493 0.000461 9 H 0.002385 -0.000112 -0.000028 0.000029 -0.000059 10 H 0.001388 -0.000156 0.000123 0.013073 0.000522 11 C 0.000261 -0.000038 0.255639 0.255629 0.005649 12 C -0.006325 0.001100 -0.039161 0.230635 0.381023 13 C 0.109713 -0.008909 0.230623 -0.039161 -0.042182 14 H 0.000713 0.000009 -0.050904 -0.050903 -0.000393 15 H -0.018646 -0.000380 -0.036734 0.002500 -0.000192 16 H -0.000074 0.000000 -0.035479 -0.035478 0.000082 17 C -0.022705 0.000137 -0.000388 -0.010799 -0.018635 18 H 0.000137 -0.000004 -0.000011 0.000524 -0.000380 19 C 4.999306 0.361915 -0.010801 -0.000388 0.001041 20 H 0.361915 0.613631 0.000524 -0.000011 -0.000034 21 O -0.010801 0.000524 8.190607 -0.042474 0.002500 22 O -0.000388 -0.000011 -0.042474 8.190586 -0.036733 23 H 0.001041 -0.000034 0.002500 -0.036733 0.540715 Mulliken charges: 1 1 C -0.110662 2 C -0.110660 3 H 0.115826 4 H 0.115827 5 C -0.285499 6 H 0.146523 7 H 0.146377 8 C -0.285509 9 H 0.146376 10 H 0.146525 11 C 0.199161 12 C 0.074805 13 C 0.074789 14 H 0.140604 15 H 0.168160 16 H 0.150533 17 C -0.149476 18 H 0.122805 19 C -0.149479 20 H 0.122808 21 O -0.474005 22 O -0.473992 23 H 0.168165 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005164 2 C 0.005166 5 C 0.007401 8 C 0.007392 11 C 0.490298 12 C 0.242970 13 C 0.242949 17 C -0.026671 19 C -0.026671 21 O -0.474005 22 O -0.473992 APT charges: 1 1 C -0.099246 2 C -0.099137 3 H 0.001914 4 H 0.001909 5 C 0.068952 6 H -0.021302 7 H -0.041900 8 C 0.068951 9 H -0.041902 10 H -0.021300 11 C 0.788442 12 C 0.345813 13 C 0.345746 14 H -0.070682 15 H 0.008117 16 H -0.078393 17 C 0.123485 18 H -0.027097 19 C 0.123556 20 H -0.027096 21 O -0.678448 22 O -0.678513 23 H 0.008130 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097331 2 C -0.097227 5 C 0.005750 8 C 0.005748 11 C 0.639368 12 C 0.353943 13 C 0.353863 17 C 0.096388 19 C 0.096460 21 O -0.678448 22 O -0.678513 Electronic spatial extent (au): = 1462.9363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0003 XZ= 2.5914 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0003 XZ= 2.5914 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3442 YYY= -0.0009 ZZZ= -4.5867 XYY= -4.5873 XXY= 0.0014 XXZ= 2.3254 XZZ= 4.2953 YZZ= 0.0005 YYZ= -4.6289 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3993 YYYY= -454.0307 ZZZZ= -400.8075 XXXY= 0.0033 XXXZ= 25.2343 YYYX= -0.0002 YYYZ= 0.0003 ZZZX= -1.4106 ZZZY= -0.0020 XXYY= -270.3238 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0021 YYXZ= 2.4751 ZZXY= -0.0005 N-N= 6.505228474462D+02 E-N=-2.466014261954D+03 KE= 4.958562932511D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176838 29.026235 2 O -19.176829 29.026274 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186434 15.889970 7 O -10.186413 15.884547 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895179 19 O -0.614510 1.756405 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532357 1.336067 23 O -0.511507 1.178770 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142239 28 O -0.441062 1.574472 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719080 32 O -0.384144 1.292313 33 O -0.373262 1.574624 34 O -0.355250 2.367363 35 O -0.348812 1.413687 36 O -0.328576 1.796840 37 O -0.319424 1.469875 38 O -0.317079 1.391342 39 O -0.286252 1.368569 40 O -0.198000 1.279607 41 O -0.185602 1.798686 42 V -0.006976 1.479622 43 V 0.010181 1.673665 44 V 0.083769 0.939873 45 V 0.112319 0.984336 46 V 0.119120 1.771729 47 V 0.122465 1.841693 48 V 0.123158 1.000071 49 V 0.135169 1.073539 50 V 0.144246 1.535750 51 V 0.145263 1.041253 52 V 0.163925 1.653020 53 V 0.171448 1.388951 54 V 0.177644 1.367548 55 V 0.192704 1.270969 56 V 0.197720 2.353039 57 V 0.203004 1.219677 58 V 0.228815 1.314941 59 V 0.236115 1.143406 60 V 0.242695 1.411920 61 V 0.249130 1.439856 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752513 65 V 0.370111 2.525418 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477944 1.842597 69 V 0.491399 1.615900 70 V 0.508272 2.036062 71 V 0.523157 2.095905 72 V 0.546507 2.522756 73 V 0.547872 1.755647 74 V 0.548669 2.108020 75 V 0.568897 2.371416 76 V 0.579354 2.171803 77 V 0.607446 2.323652 78 V 0.613359 1.951016 79 V 0.618222 1.942363 80 V 0.636317 2.359067 81 V 0.663101 2.521633 82 V 0.678638 2.532030 83 V 0.712839 2.399732 84 V 0.722948 2.418594 85 V 0.740950 2.512553 86 V 0.751916 2.579597 87 V 0.775339 2.173994 88 V 0.795756 2.393434 89 V 0.798762 2.614823 90 V 0.810663 2.533623 91 V 0.828479 2.500892 92 V 0.841994 2.285387 93 V 0.854436 2.766166 94 V 0.864518 2.706303 95 V 0.880619 2.597232 96 V 0.884471 2.488866 97 V 0.885196 2.711255 98 V 0.887090 2.867992 99 V 0.898057 2.577372 100 V 0.913802 2.700588 101 V 0.937174 2.656078 102 V 0.940278 2.589280 103 V 0.951221 2.714831 104 V 1.007968 2.256234 105 V 1.014398 2.335466 106 V 1.022972 2.836242 107 V 1.027192 2.465814 108 V 1.092046 3.076255 109 V 1.099176 2.655340 110 V 1.114142 2.822317 111 V 1.149190 2.615960 112 V 1.151810 2.999931 113 V 1.189379 2.470830 114 V 1.204062 2.547918 115 V 1.251298 2.394835 116 V 1.264443 2.522740 117 V 1.367271 2.620180 118 V 1.370432 2.851948 119 V 1.398344 2.557563 120 V 1.427156 2.655778 121 V 1.432168 2.569784 122 V 1.438607 2.643350 123 V 1.475733 2.604469 124 V 1.492054 2.727512 125 V 1.526436 2.731791 126 V 1.585307 2.729158 127 V 1.639972 2.848224 128 V 1.661074 2.867753 129 V 1.720401 2.847914 130 V 1.723417 2.955698 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794201 3.089679 134 V 1.859996 3.080301 135 V 1.877740 3.223167 136 V 1.885291 3.368957 137 V 1.908434 3.243745 138 V 1.935589 3.247648 139 V 1.958243 3.420392 140 V 1.976491 3.549540 141 V 1.978281 3.713208 142 V 1.981006 3.536670 143 V 2.000548 3.502648 144 V 2.019345 3.666133 145 V 2.041528 3.521299 146 V 2.088855 3.490861 147 V 2.120259 3.689689 148 V 2.140781 3.517673 149 V 2.160263 3.640896 150 V 2.230030 3.505800 151 V 2.254890 3.549560 152 V 2.262093 3.557702 153 V 2.279789 3.600080 154 V 2.291937 3.680193 155 V 2.309524 3.817477 156 V 2.318515 3.601861 157 V 2.371179 3.779065 158 V 2.401492 3.844874 159 V 2.434364 3.875187 160 V 2.448045 3.771084 161 V 2.451423 3.854443 162 V 2.484060 3.927443 163 V 2.522273 3.909364 164 V 2.545401 4.007244 165 V 2.598869 4.362493 166 V 2.627361 4.427675 167 V 2.645162 4.262089 168 V 2.675715 4.223320 169 V 2.692962 4.304411 170 V 2.694418 4.369137 171 V 2.736161 4.291609 172 V 2.765834 4.302921 173 V 2.803848 4.577472 174 V 2.866822 4.485871 175 V 2.879869 4.651798 176 V 2.944552 4.768070 177 V 3.105787 4.916534 178 V 3.131139 4.838645 179 V 4.006179 10.862385 180 V 4.105674 10.794415 181 V 4.127679 10.147676 182 V 4.252013 10.394785 183 V 4.268109 10.249958 184 V 4.362041 10.479333 185 V 4.370215 10.258818 186 V 4.448551 10.340455 187 V 4.489379 10.367802 188 V 4.649642 10.705347 189 V 4.874503 11.552504 Total kinetic energy from orbitals= 4.958562932511D+02 Exact polarizability: 121.195 0.001 96.577 6.400 0.000 86.091 Approx polarizability: 204.024 0.006 180.115 8.212 -0.001 127.239 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 --- -528.9561 -6.1584 0.0005 0.0006 0.0006 2.3579 Low frequencies --- 12.7545 98.5143 123.2493 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5916567 5.1139858 9.0107596 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 -- -528.9560 98.5087 123.2450 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 2 6 -0.01 0.06 0.03 0.08 0.09 0.02 0.02 0.00 0.02 3 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 4 1 0.16 -0.01 -0.14 0.14 0.17 0.03 0.03 0.00 0.01 5 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 6 1 0.03 -0.01 -0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 7 1 0.11 0.02 0.10 -0.07 -0.10 0.02 -0.05 0.01 0.02 8 6 0.00 0.00 -0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 9 1 0.11 -0.02 0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 10 1 0.03 0.01 -0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 11 6 0.04 0.00 0.01 0.00 0.18 0.00 -0.18 0.00 0.15 12 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 13 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 14 1 0.04 0.00 0.01 0.00 0.30 0.00 -0.67 0.00 0.06 15 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 16 1 0.04 0.00 0.01 0.00 0.18 0.00 -0.11 0.00 0.63 17 6 -0.33 0.08 0.14 0.19 -0.06 0.01 0.01 0.00 0.03 18 1 -0.16 0.06 0.05 0.31 -0.06 0.07 0.02 0.00 0.03 19 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 20 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 21 8 0.03 -0.02 0.03 0.03 0.08 0.15 0.09 0.01 -0.13 22 8 0.03 0.02 0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 23 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 4 5 6 A A A Frequencies -- 135.1220 172.9577 199.8763 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0263 0.4462 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 2 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 3 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 4 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 5 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 6 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 7 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 8 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 9 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 10 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 11 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 12 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 13 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 14 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 15 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 16 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 17 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 18 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 19 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 20 1 0.28 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 21 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 22 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 23 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 7 8 9 A A A Frequencies -- 244.3125 278.3906 369.6466 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2448 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 4 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 5 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 6 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 7 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 8 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 9 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 10 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 11 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 12 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 13 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 14 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 15 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 16 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 17 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 18 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 19 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 20 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 21 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 22 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 23 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 10 11 12 A A A Frequencies -- 507.8305 539.4907 592.9270 Red. masses -- 4.7183 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8417 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.04 -0.06 -0.16 2 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.07 0.16 3 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 4 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 5 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 6 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 7 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 8 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 9 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 10 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 13 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 14 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 15 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 16 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 17 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.10 -0.04 0.01 18 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 19 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.11 -0.03 -0.01 20 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 21 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 22 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 23 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 13 14 15 A A A Frequencies -- 595.6485 707.4189 745.6970 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6180 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 3 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 4 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 5 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 6 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 7 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 8 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 9 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 10 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 11 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 12 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 13 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 14 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 15 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 16 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 17 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 18 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 19 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 20 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 21 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 22 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 23 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 16 17 18 A A A Frequencies -- 782.9359 811.9937 834.9590 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7148 0.0035 19.2610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 2 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 3 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 4 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 5 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 6 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 7 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 8 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 9 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 10 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 11 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 12 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 13 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 14 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 15 1 0.36 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 16 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 17 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 18 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 19 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 20 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 21 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 22 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 23 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 19 20 21 A A A Frequencies -- 840.1825 855.6425 875.7955 Red. masses -- 2.2424 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3064 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 2 6 0.05 -0.01 0.05 -0.01 -0.01 0.04 -0.04 0.02 0.03 3 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 4 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 5 6 -0.11 0.14 -0.10 0.04 0.06 -0.08 0.02 0.01 0.01 6 1 0.08 0.41 -0.35 -0.13 -0.17 0.17 0.01 0.04 0.05 7 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 8 6 -0.11 -0.14 -0.10 0.04 -0.06 -0.08 -0.02 0.01 -0.01 9 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 10 1 0.08 -0.41 -0.35 -0.13 0.17 0.17 -0.01 0.04 -0.05 11 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 12 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 13 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 15 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 16 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 17 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 18 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 19 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 20 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 23 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 22 23 24 A A A Frequencies -- 924.8137 948.4786 961.8780 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6383 48.5513 1.5840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 2 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 3 1 -0.22 0.24 -0.07 -0.22 0.04 0.11 -0.25 -0.10 0.20 4 1 0.22 0.24 0.07 0.22 0.04 -0.11 -0.24 0.10 0.19 5 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 6 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 7 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 8 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 9 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 10 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 11 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 12 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 13 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 14 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 15 1 -0.01 -0.11 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 16 1 0.00 -0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 17 6 -0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 18 1 -0.05 -0.11 0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 19 6 0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 20 1 0.05 -0.11 -0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 21 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 22 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 23 1 0.01 -0.11 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 25 26 27 A A A Frequencies -- 962.4821 1006.9271 1012.1110 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8715 19.5942 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 0.06 0.05 2 6 0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 3 1 0.51 0.13 -0.33 -0.09 -0.01 0.04 -0.15 -0.02 0.27 4 1 -0.52 0.13 0.33 -0.09 0.01 0.04 0.15 -0.02 -0.27 5 6 0.02 0.04 -0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 6 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 7 1 -0.06 0.08 -0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 8 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 9 1 0.06 0.07 0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 10 1 0.02 0.06 -0.09 -0.02 0.04 0.00 0.04 0.01 0.05 11 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 12 6 0.01 0.01 -0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 13 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 14 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 15 1 -0.07 0.04 0.01 -0.15 -0.24 -0.08 0.08 0.01 -0.05 16 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 17 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 0.05 -0.09 -0.04 18 1 0.13 -0.11 0.01 0.23 -0.01 -0.03 -0.49 0.00 0.33 19 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 20 1 -0.13 -0.11 -0.01 0.23 0.01 -0.02 0.49 0.00 -0.33 21 8 0.00 -0.02 0.00 0.05 -0.16 0.02 0.01 0.01 0.00 22 8 0.00 -0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 23 1 0.07 0.04 -0.01 -0.15 0.24 -0.08 -0.08 0.01 0.05 28 29 30 A A A Frequencies -- 1022.2488 1053.6153 1071.0829 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1594 5.9490 97.2710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 -0.01 -0.03 0.00 2 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 -0.01 0.03 0.00 3 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 0.05 -0.08 -0.01 4 1 0.03 0.07 -0.21 0.00 -0.01 0.08 0.05 0.08 -0.01 5 6 0.03 0.15 0.06 0.17 -0.01 -0.01 0.01 0.01 0.02 6 1 0.05 0.32 0.23 -0.02 -0.13 0.44 0.03 0.10 0.06 7 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 -0.12 -0.05 8 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 0.01 -0.01 0.02 9 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 0.12 -0.05 10 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 0.03 -0.10 0.06 11 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 0.13 12 6 0.01 0.02 0.00 0.03 -0.01 0.03 0.04 -0.11 0.03 13 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 0.04 0.11 0.03 14 1 -0.01 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 0.11 15 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 -0.29 0.50 -0.16 16 1 -0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 0.11 17 6 0.05 0.13 -0.02 0.07 0.04 -0.05 0.03 0.00 -0.04 18 1 0.15 0.17 0.33 -0.13 0.07 0.06 -0.14 0.03 0.08 19 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 0.03 0.00 -0.04 20 1 0.15 -0.17 0.33 0.13 0.07 -0.06 -0.14 -0.03 0.08 21 8 0.01 0.00 0.01 0.02 0.01 0.01 -0.08 0.00 -0.06 22 8 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.08 0.00 -0.06 23 1 -0.01 0.13 0.09 0.06 0.00 0.03 -0.29 -0.50 -0.16 31 32 33 A A A Frequencies -- 1095.2422 1111.4626 1158.0976 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6334 0.6261 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 3 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 4 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 5 6 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 6 1 0.01 0.05 -0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 7 1 0.05 -0.01 0.08 0.03 0.24 0.11 0.01 0.03 0.02 8 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 9 1 -0.05 -0.01 -0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 10 1 -0.01 0.05 0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 11 6 0.00 -0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 12 6 0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 0.01 13 6 -0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 0.01 14 1 0.00 0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 15 1 -0.58 -0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 16 1 0.00 0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 17 6 -0.02 -0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 18 1 0.04 -0.03 -0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 19 6 0.02 -0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 20 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 21 8 0.10 0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 22 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 23 1 0.58 -0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 34 35 36 A A A Frequencies -- 1184.5131 1184.7504 1206.1415 Red. masses -- 1.1412 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5767 IR Inten -- 47.1516 0.0201 208.1153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 2 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 -0.01 0.00 3 1 -0.18 0.38 -0.16 -0.16 0.35 -0.14 -0.10 0.23 -0.09 4 1 -0.17 -0.37 -0.15 0.17 0.37 0.15 -0.10 -0.23 -0.09 5 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 6 1 -0.06 -0.29 -0.19 -0.01 -0.05 -0.03 0.02 0.01 0.02 7 1 0.02 0.02 0.05 -0.01 -0.10 -0.05 -0.07 -0.27 -0.20 8 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 9 1 0.02 -0.03 0.05 0.01 -0.10 0.04 -0.07 0.27 -0.20 10 1 -0.06 0.28 -0.19 0.01 -0.07 0.04 0.02 -0.01 0.02 11 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 12 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 13 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 14 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 15 1 0.00 -0.03 0.05 0.00 0.00 0.00 -0.31 0.31 -0.18 16 1 0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 17 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 18 1 0.18 0.02 0.36 -0.30 -0.05 -0.46 0.10 0.00 0.18 19 6 0.02 0.00 0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 20 1 0.19 -0.02 0.37 0.29 -0.05 0.45 0.10 0.00 0.18 21 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 23 1 0.00 0.03 0.05 0.00 -0.01 -0.01 -0.31 -0.31 -0.18 37 38 39 A A A Frequencies -- 1207.9840 1236.3025 1298.8935 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1257 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 1 0.00 0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 4 1 0.00 0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 6 1 0.00 0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 7 1 0.00 -0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 8 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 9 1 0.00 -0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 10 1 0.00 0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 11 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 13 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 14 1 0.00 0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 15 1 -0.02 0.03 -0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 16 1 0.00 -0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 18 1 -0.01 0.00 -0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 19 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 20 1 0.01 0.00 0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 21 8 0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 22 8 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 23 1 0.02 0.03 0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 40 41 42 A A A Frequencies -- 1307.2531 1318.6895 1371.3461 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.05 0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.05 0.05 0.02 0.04 0.02 3 1 -0.01 0.01 0.00 0.09 -0.14 0.09 0.11 -0.24 0.09 4 1 0.01 0.01 0.00 0.09 0.14 0.09 -0.11 -0.24 -0.09 5 6 0.00 0.00 -0.01 0.01 0.12 0.08 -0.02 -0.08 -0.06 6 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 0.06 0.36 0.27 7 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 0.08 0.24 0.18 8 6 0.00 0.00 0.01 0.01 -0.12 0.08 0.02 -0.08 0.06 9 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 -0.08 0.24 -0.19 10 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 -0.06 0.36 -0.27 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 13 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 14 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 15 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 16 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 0.03 0.00 17 6 0.00 0.00 0.00 -0.05 0.02 -0.10 0.02 0.01 0.03 18 1 0.00 0.00 0.00 0.02 0.02 -0.02 -0.17 0.01 -0.28 19 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 -0.02 0.01 -0.03 20 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.17 0.01 0.28 21 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4338 1453.8151 1464.4745 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0211 4.2183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 2 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 3 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 4 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 5 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 6 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 7 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 8 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 9 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 10 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 11 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 12 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 13 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 14 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 15 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 16 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 17 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 18 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 19 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 20 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 22 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 23 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 46 47 48 A A A Frequencies -- 1482.7937 1521.1310 1540.2698 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0693 1.3317 6.2179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 2 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 3 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 4 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 0.03 0.05 0.02 5 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 6 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 7 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 8 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 9 1 -0.06 0.05 -0.10 0.36 0.25 0.21 0.35 0.26 0.18 10 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 12 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 13 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 14 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 15 1 0.11 -0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 16 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 17 6 0.09 0.00 0.12 0.01 0.01 0.01 0.02 0.02 0.02 18 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 19 6 0.09 0.00 0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 20 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 1 0.11 0.04 0.06 0.01 0.01 0.00 0.06 0.03 0.05 49 50 51 A A A Frequencies -- 1559.5598 1583.0279 1601.6584 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0917 7.1360 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 2 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 3 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 4 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 5 6 0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 0.03 6 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 7 1 -0.28 0.09 -0.22 0.04 -0.03 0.03 0.11 -0.06 0.09 8 6 0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 9 1 -0.28 -0.09 -0.22 0.04 0.03 0.03 -0.11 -0.06 -0.09 10 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 11 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 12 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 13 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 15 1 0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 16 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 17 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 18 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 19 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 20 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 21 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 23 1 0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 52 53 54 A A A Frequencies -- 3017.3647 3020.9963 3036.2977 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5677 106.8199 72.4647 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 6 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 7 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 8 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 9 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 10 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 11 6 0.00 0.00 0.00 -0.03 0.00 -0.06 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 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 15 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.52 0.00 -0.12 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 6 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 -0.02 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2315 3069.1605 3087.4347 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3335 7.6703 35.9460 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 -0.06 0.02 -0.01 -0.06 0.02 0.00 6 1 0.06 -0.02 0.02 0.62 -0.24 0.18 0.60 -0.24 0.18 7 1 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 8 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 9 1 0.00 0.00 0.00 -0.07 0.04 0.08 0.12 -0.07 -0.14 10 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 0.60 0.24 0.18 11 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 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 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 19 6 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 0.02 0.00 0.00 0.03 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4977 3159.2626 3171.8907 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9098 5.8046 49.5665 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 3 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 4 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 7 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 10 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 0.00 0.00 17 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 18 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 19 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 20 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8105 3290.8776 3307.6181 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7642 0.0867 1.5908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.32 -0.32 0.45 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 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.01 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 0.02 -0.04 0.05 0.02 -0.04 0.05 13 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 0.02 0.04 0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.00 0.00 0.00 0.18 0.43 0.53 -0.17 -0.43 -0.53 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.18 0.43 -0.53 -0.18 0.43 -0.53 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864121782.117281902.47306 X 0.99987 0.00000 0.01598 Y 0.00000 1.00000 0.00002 Z -0.01598 -0.00002 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.5 (Joules/Mol) 121.69730 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431406D-73 -73.365114 -168.929417 Total V=0 0.691070D+16 15.839522 36.471847 Vib (Bot) 0.913374D-87 -87.039351 -200.415513 Vib (Bot) 1 0.208394D+01 0.318886 0.734261 Vib (Bot) 2 0.165688D+01 0.219291 0.504936 Vib (Bot) 3 0.150678D+01 0.178049 0.409973 Vib (Bot) 4 0.116404D+01 0.065969 0.151898 Vib (Bot) 5 0.997641D+00 -0.001026 -0.002362 Vib (Bot) 6 0.800993D+00 -0.096371 -0.221903 Vib (Bot) 7 0.691204D+00 -0.160394 -0.369321 Vib (Bot) 8 0.492641D+00 -0.307470 -0.707975 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135126 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224800 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371740 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379098 Vib (V=0) 0.146313D+03 2.165284 4.985751 Vib (V=0) 1 0.264309D+01 0.422111 0.971947 Vib (V=0) 2 0.223068D+01 0.348437 0.802306 Vib (V=0) 3 0.208757D+01 0.319641 0.736001 Vib (V=0) 4 0.176688D+01 0.247208 0.569217 Vib (V=0) 5 0.161592D+01 0.208421 0.479907 Vib (V=0) 6 0.144424D+01 0.159640 0.367584 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640706D+06 5.806658 13.370325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000927 0.000011303 -0.000003116 2 6 -0.000004661 -0.000012114 -0.000004411 3 1 0.000000230 0.000000776 -0.000001109 4 1 -0.000000015 -0.000000975 -0.000000836 5 6 -0.000006845 -0.000006173 0.000010906 6 1 0.000009789 -0.000005346 -0.000008836 7 1 0.000003419 0.000001250 0.000001301 8 6 -0.000006989 0.000005688 0.000013124 9 1 0.000003542 -0.000001406 0.000001078 10 1 0.000008775 0.000005167 -0.000009525 11 6 -0.000045175 -0.000000332 -0.000039756 12 6 -0.000007964 0.000031175 0.000016574 13 6 0.000002090 -0.000030334 0.000013263 14 1 -0.000010269 0.000000004 -0.000004162 15 1 0.000001518 -0.000001978 -0.000000652 16 1 -0.000001112 -0.000000384 -0.000003372 17 6 0.000016047 -0.000008218 -0.000003136 18 1 -0.000003571 0.000000527 -0.000003292 19 6 0.000009164 0.000009986 -0.000001271 20 1 -0.000001661 -0.000000195 -0.000004464 21 8 0.000013362 0.000052053 0.000017629 22 8 0.000015417 -0.000052397 0.000016862 23 1 0.000003984 0.000001923 -0.000002799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052397 RMS 0.000014471 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044349 RMS 0.000006124 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R24 R20 D69 D74 D97 1 0.56544 0.56533 -0.16958 0.16958 0.14496 D86 D66 D73 R19 D5 1 -0.14495 -0.11838 0.11838 -0.11437 -0.11052 Angle between quadratic step and forces= 82.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026713 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R3 2.62035 0.00000 0.00000 -0.00005 -0.00005 2.62029 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62032 0.00001 0.00000 -0.00003 -0.00003 2.62029 R6 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R7 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R8 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R9 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R10 4.44355 -0.00001 0.00000 -0.00239 -0.00239 4.44116 R11 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R12 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R13 2.86314 0.00000 0.00000 0.00002 0.00002 2.86316 R14 4.44354 0.00000 0.00000 -0.00238 -0.00238 4.44116 R15 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R16 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R17 2.69196 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R18 2.69197 -0.00004 0.00000 -0.00018 -0.00018 2.69179 R19 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R20 4.37584 -0.00001 0.00000 0.00006 0.00006 4.37590 R21 2.63221 -0.00002 0.00000 -0.00001 -0.00001 2.63220 R22 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R24 4.37543 -0.00001 0.00000 0.00046 0.00046 4.37589 R25 2.63226 -0.00002 0.00000 -0.00005 -0.00005 2.63220 R26 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A2 2.06739 0.00000 0.00000 0.00002 0.00002 2.06741 A3 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A4 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A5 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 1.84426 0.00000 0.00000 0.00002 0.00002 1.84427 A8 1.94889 0.00000 0.00000 0.00004 0.00003 1.94893 A9 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A10 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A11 1.87940 0.00000 0.00000 0.00007 0.00007 1.87947 A12 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A13 2.15583 -0.00001 0.00000 -0.00015 -0.00015 2.15568 A14 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A15 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A16 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A17 1.84425 0.00000 0.00000 0.00003 0.00003 1.84427 A18 1.87941 0.00000 0.00000 0.00005 0.00005 1.87947 A19 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A20 2.15586 -0.00001 0.00000 -0.00018 -0.00018 2.15568 A21 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A22 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A23 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A24 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A25 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A26 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A27 1.86427 0.00000 0.00000 0.00003 0.00003 1.86429 A28 1.90235 -0.00001 0.00000 -0.00007 -0.00007 1.90228 A29 2.21848 0.00000 0.00000 0.00005 0.00005 2.21853 A30 1.86554 0.00001 0.00000 0.00003 0.00003 1.86557 A31 1.54410 0.00000 0.00000 0.00003 0.00003 1.54413 A32 1.99455 0.00000 0.00000 -0.00003 -0.00003 1.99452 A33 2.21841 0.00000 0.00000 0.00012 0.00012 2.21853 A34 1.86436 0.00000 0.00000 -0.00006 -0.00006 1.86430 A35 1.90231 -0.00001 0.00000 -0.00003 -0.00003 1.90228 A36 1.54424 0.00000 0.00000 -0.00010 -0.00010 1.54414 A37 1.99450 0.00000 0.00000 0.00002 0.00002 1.99452 A38 1.86557 0.00001 0.00000 0.00001 0.00001 1.86557 A39 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A40 1.82355 0.00000 0.00000 0.00044 0.00044 1.82398 A41 1.82353 0.00000 0.00000 0.00046 0.00046 1.82398 A42 2.09870 0.00000 0.00000 0.00007 0.00007 2.09878 A43 1.72733 0.00000 0.00000 0.00001 0.00001 1.72734 A44 2.08087 0.00000 0.00000 -0.00005 -0.00005 2.08081 A45 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63578 A46 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A47 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A48 2.09866 0.00000 0.00000 0.00012 0.00012 2.09878 A49 1.72741 0.00000 0.00000 -0.00007 -0.00007 1.72734 A50 2.08085 0.00000 0.00000 -0.00004 -0.00004 2.08081 A51 1.63594 0.00000 0.00000 -0.00016 -0.00016 1.63579 A52 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A53 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86546 0.00001 0.00000 -0.00001 -0.00001 1.86544 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90007 0.00000 0.00000 0.00005 0.00005 -2.90002 D3 2.90001 0.00000 0.00000 0.00001 0.00001 2.90002 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 0.60116 0.00000 0.00000 -0.00023 -0.00023 0.60093 D6 -1.13880 0.00000 0.00000 -0.00003 -0.00003 -1.13883 D7 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D8 -2.78328 0.00000 0.00000 -0.00022 -0.00022 -2.78350 D9 1.75995 0.00000 0.00000 -0.00002 -0.00002 1.75993 D10 -0.09760 0.00000 0.00000 0.00007 0.00007 -0.09754 D11 -0.60103 0.00000 0.00000 0.00011 0.00011 -0.60092 D12 1.13878 0.00000 0.00000 0.00005 0.00005 1.13883 D13 2.99628 0.00000 0.00000 0.00002 0.00002 2.99630 D14 2.78335 0.00000 0.00000 0.00015 0.00015 2.78350 D15 -1.76002 0.00000 0.00000 0.00009 0.00009 -1.75993 D16 0.09747 0.00000 0.00000 0.00006 0.00006 0.09753 D17 -2.49287 0.00000 0.00000 0.00064 0.00064 -2.49224 D18 -0.42099 0.00000 0.00000 0.00067 0.00067 -0.42032 D19 1.77064 0.00000 0.00000 0.00060 0.00060 1.77124 D20 -2.03385 0.00000 0.00000 -0.00015 -0.00015 -2.03401 D21 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D22 2.16022 -0.00001 0.00000 -0.00022 -0.00022 2.15999 D23 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D24 2.03407 0.00000 0.00000 -0.00005 -0.00005 2.03401 D25 -2.08900 0.00000 0.00000 -0.00018 -0.00018 -2.08918 D26 2.08921 0.00000 0.00000 -0.00002 -0.00002 2.08919 D27 -2.16002 0.00001 0.00000 0.00003 0.00003 -2.15999 D28 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00000 D29 -2.75034 0.00000 0.00000 0.00030 0.00030 -2.75004 D30 -0.95878 0.00000 0.00000 0.00014 0.00014 -0.95864 D31 0.83113 0.00000 0.00000 0.00004 0.00004 0.83118 D32 1.53567 0.00000 0.00000 0.00030 0.00030 1.53597 D33 -2.95595 0.00000 0.00000 0.00014 0.00014 -2.95582 D34 -1.16604 0.00000 0.00000 0.00004 0.00004 -1.16600 D35 -0.56946 0.00000 0.00000 0.00025 0.00025 -0.56921 D36 1.22209 0.00000 0.00000 0.00009 0.00009 1.22219 D37 3.01201 0.00000 0.00000 -0.00001 -0.00001 3.01200 D38 0.45503 0.00000 0.00000 -0.00060 -0.00060 0.45443 D39 -1.26675 0.00000 0.00000 -0.00101 -0.00101 -1.26777 D40 0.42084 0.00000 0.00000 -0.00053 -0.00053 0.42031 D41 2.49271 0.00000 0.00000 -0.00048 -0.00048 2.49223 D42 -1.77079 0.00000 0.00000 -0.00046 -0.00046 -1.77124 D43 0.56928 0.00000 0.00000 -0.00008 -0.00008 0.56921 D44 -1.22213 0.00000 0.00000 -0.00006 -0.00006 -1.22219 D45 -3.01200 0.00000 0.00000 -0.00001 -0.00001 -3.01200 D46 -1.53586 0.00000 0.00000 -0.00012 -0.00012 -1.53598 D47 2.95592 0.00000 0.00000 -0.00010 -0.00010 2.95582 D48 1.16605 0.00000 0.00000 -0.00005 -0.00005 1.16600 D49 2.75016 0.00000 0.00000 -0.00012 -0.00012 2.75003 D50 0.95875 0.00000 0.00000 -0.00011 -0.00011 0.95864 D51 -0.83112 0.00000 0.00000 -0.00005 -0.00005 -0.83118 D52 -0.45496 0.00000 0.00000 0.00053 0.00053 -0.45443 D53 1.26686 0.00000 0.00000 0.00091 0.00091 1.26777 D54 -2.59495 0.00000 0.00000 0.00043 0.00043 -2.59452 D55 2.59493 0.00000 0.00000 -0.00041 -0.00041 2.59452 D56 -0.48274 0.00000 0.00000 0.00043 0.00043 -0.48232 D57 -1.57604 -0.00001 0.00000 -0.00042 -0.00042 -1.57646 D58 1.57604 0.00001 0.00000 0.00042 0.00042 1.57646 D59 0.48275 0.00000 0.00000 -0.00043 -0.00043 0.48232 D60 1.92791 0.00000 0.00000 -0.00071 -0.00071 1.92720 D61 -2.24021 0.00000 0.00000 -0.00070 -0.00070 -2.24092 D62 -0.15770 0.00000 0.00000 -0.00069 -0.00069 -0.15839 D63 -1.92795 0.00000 0.00000 0.00075 0.00075 -1.92720 D64 2.24019 0.00000 0.00000 0.00073 0.00073 2.24092 D65 0.15767 0.00000 0.00000 0.00072 0.00072 0.15839 D66 1.76592 0.00000 0.00000 -0.00013 -0.00013 1.76578 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D68 -2.00980 -0.00001 0.00000 0.00005 0.00005 -2.00976 D69 -2.50752 0.00000 0.00000 -0.00012 -0.00012 -2.50764 D70 2.00974 0.00001 0.00000 0.00002 0.00002 2.00976 D71 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D72 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D73 -1.76570 0.00000 0.00000 -0.00009 -0.00009 -1.76578 D74 2.50769 0.00000 0.00000 -0.00005 -0.00005 2.50765 D75 -0.98649 0.00000 0.00000 -0.00002 -0.00002 -0.98652 D76 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D77 -3.11379 0.00000 0.00000 0.00004 0.00004 -3.11376 D78 -3.02084 0.00001 0.00000 0.00004 0.00004 -3.02080 D79 -0.90164 0.00001 0.00000 0.00010 0.00010 -0.90154 D80 1.13505 0.00001 0.00000 0.00009 0.00009 1.13514 D81 1.25617 0.00000 0.00000 0.00005 0.00005 1.25622 D82 -2.90782 0.00000 0.00000 0.00011 0.00011 -2.90771 D83 -0.87113 0.00000 0.00000 0.00011 0.00011 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00001686,-0.00000398,-0.00000192,0.00000280|||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 13 minutes 8.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 18:02:27 2016.