Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7000. 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 23-Oct-2017 ****************************************** %chk=H:\Year 3 TS Lab\Exercise 2\EXOTS_TS_631G_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity gfprint inte gral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=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=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=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=1,14=-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 -0.75 -0.35417 0. H -1.28959 -0.89473 -0.77526 C -0.75003 1.05359 -0.00006 H -1.28965 1.59405 -0.77538 C 0.16561 -1.01475 0.80499 H 0.27106 -2.09492 0.71455 C 0.16551 1.7143 0.80489 H 0.27094 2.79446 0.71432 C 0.56695 1.12893 2.14345 H 1.54024 1.53338 2.44233 H -0.14849 1.49176 2.89448 C 0.56698 -0.42923 2.14352 H -0.14848 -0.79203 2.89456 H 1.54027 -0.83362 2.44247 C 3.764 0.34981 1.14531 C 2.11806 -0.34488 -0.24404 C 2.11807 1.04434 -0.24412 H 4.84732 0.34981 0.96633 H 1.86584 -0.99484 -1.06529 H 1.86578 1.69425 -1.06538 H 3.56043 0.34986 2.22495 O 3.17542 -0.79822 0.54126 O 3.17541 1.49777 0.54115 Add virtual bond connecting atoms C16 and C5 Dist= 4.38D+00. Add virtual bond connecting atoms C17 and C7 Dist= 4.38D+00. Add virtual bond connecting atoms H21 and H10 Dist= 4.44D+00. Add virtual bond connecting atoms H21 and H14 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3866 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(5,12) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(5,16) 2.3154 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.3155 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,21) 2.3514 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.3514 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.098 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4245 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4245 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7793 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2862 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.453 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.7791 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.4538 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.2858 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.2241 calculate D2E/DX2 analytically ! ! A8 A(1,5,12) 120.245 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 98.972 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 115.5319 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 99.6522 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 93.7311 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.2246 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 120.2461 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 98.9698 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.5326 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 99.6519 calculate D2E/DX2 analytically ! ! A18 A(9,7,17) 93.7287 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.4983 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.6822 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.7308 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6676 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6634 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2787 calculate D2E/DX2 analytically ! ! A25 A(9,10,21) 123.5202 calculate D2E/DX2 analytically ! ! A26 A(5,12,9) 112.7311 calculate D2E/DX2 analytically ! ! A27 A(5,12,13) 107.6818 calculate D2E/DX2 analytically ! ! A28 A(5,12,14) 109.4982 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.2788 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 111.6634 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.668 calculate D2E/DX2 analytically ! ! A32 A(12,14,21) 123.521 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0597 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.7873 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.787 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.8877 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.8874 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3902 calculate D2E/DX2 analytically ! ! A39 A(5,16,17) 106.8184 calculate D2E/DX2 analytically ! ! A40 A(5,16,19) 88.4766 calculate D2E/DX2 analytically ! ! A41 A(5,16,22) 106.8886 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1068 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9947 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 114.2773 calculate D2E/DX2 analytically ! ! A45 A(7,17,16) 106.816 calculate D2E/DX2 analytically ! ! A46 A(7,17,20) 88.4722 calculate D2E/DX2 analytically ! ! A47 A(7,17,23) 106.8883 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1088 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.996 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 114.2785 calculate D2E/DX2 analytically ! ! A51 A(10,21,14) 60.4395 calculate D2E/DX2 analytically ! ! A52 A(10,21,15) 104.4811 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 104.4818 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 106.8831 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 106.8829 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0003 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -166.1611 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 166.1591 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0018 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -5.5903 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) -159.4712 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) 100.8387 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -171.6772 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,12) 34.4418 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) -65.2482 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 171.6751 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) -34.4383 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 65.2477 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) 5.5866 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) 159.4733 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -100.8407 calculate D2E/DX2 analytically ! ! D17 D(1,5,12,9) -32.6245 calculate D2E/DX2 analytically ! ! D18 D(1,5,12,13) 87.991 calculate D2E/DX2 analytically ! ! D19 D(1,5,12,14) -157.5794 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) 172.5757 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) -66.8089 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) 47.6208 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) 70.0218 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) -169.3627 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) -54.9331 calculate D2E/DX2 analytically ! ! D26 D(1,5,16,17) 56.5232 calculate D2E/DX2 analytically ! ! D27 D(1,5,16,19) -71.9717 calculate D2E/DX2 analytically ! ! D28 D(1,5,16,22) 173.0824 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,17) 178.4088 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,19) 49.9139 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,22) -65.032 calculate D2E/DX2 analytically ! ! D32 D(12,5,16,17) -64.8974 calculate D2E/DX2 analytically ! ! D33 D(12,5,16,19) 166.6077 calculate D2E/DX2 analytically ! ! D34 D(12,5,16,22) 51.6618 calculate D2E/DX2 analytically ! ! D35 D(3,7,9,10) 157.5752 calculate D2E/DX2 analytically ! ! D36 D(3,7,9,11) -87.9952 calculate D2E/DX2 analytically ! ! D37 D(3,7,9,12) 32.6204 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -47.6196 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 66.81 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -172.5744 calculate D2E/DX2 analytically ! ! D41 D(17,7,9,10) 54.9328 calculate D2E/DX2 analytically ! ! D42 D(17,7,9,11) 169.3624 calculate D2E/DX2 analytically ! ! D43 D(17,7,9,12) -70.022 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,16) -56.5219 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,20) 71.9731 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,23) -173.0812 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,16) -178.4072 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,20) -49.9122 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,23) 65.0335 calculate D2E/DX2 analytically ! ! D50 D(9,7,17,16) 64.8989 calculate D2E/DX2 analytically ! ! D51 D(9,7,17,20) -166.6061 calculate D2E/DX2 analytically ! ! D52 D(9,7,17,23) -51.6604 calculate D2E/DX2 analytically ! ! D53 D(7,9,10,21) -101.4567 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) 142.824 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,21) 24.1141 calculate D2E/DX2 analytically ! ! D56 D(7,9,12,5) 0.0021 calculate D2E/DX2 analytically ! ! D57 D(7,9,12,13) -119.6947 calculate D2E/DX2 analytically ! ! D58 D(7,9,12,14) 123.7677 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,5) -123.7635 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.5396 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0021 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,5) 119.6993 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0024 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.5351 calculate D2E/DX2 analytically ! ! D65 D(9,10,21,14) -26.0678 calculate D2E/DX2 analytically ! ! D66 D(9,10,21,15) 72.5851 calculate D2E/DX2 analytically ! ! D67 D(5,12,14,21) 101.453 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,21) -24.118 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,21) -142.828 calculate D2E/DX2 analytically ! ! D70 D(12,14,21,10) 26.0696 calculate D2E/DX2 analytically ! ! D71 D(12,14,21,15) -72.5821 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,10) 148.6783 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.6795 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,10) -90.3012 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) -27.6591 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,10) 27.6585 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) 90.3007 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -128.355 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 110.4609 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) -9.0357 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 128.3543 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -110.4621 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) 9.0347 calculate D2E/DX2 analytically ! ! D84 D(5,16,17,7) -0.0006 calculate D2E/DX2 analytically ! ! D85 D(5,16,17,20) -101.1703 calculate D2E/DX2 analytically ! ! D86 D(5,16,17,23) 115.1503 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,7) 101.1761 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0063 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) -143.6731 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,7) -115.1524 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) 143.6778 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) -0.0016 calculate D2E/DX2 analytically ! ! D93 D(5,16,22,15) -109.4619 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) 5.6446 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) 154.4269 calculate D2E/DX2 analytically ! ! D96 D(7,17,23,15) 109.4621 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) -5.6421 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) -154.4315 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 -0.750000 -0.354167 0.000000 2 1 0 -1.289594 -0.894729 -0.775258 3 6 0 -0.750032 1.053588 -0.000064 4 1 0 -1.289648 1.594053 -0.775375 5 6 0 0.165611 -1.014750 0.804994 6 1 0 0.271064 -2.094922 0.714546 7 6 0 0.165513 1.714301 0.804888 8 1 0 0.270938 2.794464 0.714316 9 6 0 0.566950 1.128926 2.143449 10 1 0 1.540241 1.533379 2.442330 11 1 0 -0.148495 1.491762 2.894484 12 6 0 0.566978 -0.429233 2.143519 13 1 0 -0.148485 -0.792027 2.894555 14 1 0 1.540272 -0.833623 2.442471 15 6 0 3.764004 0.349808 1.145311 16 6 0 2.118056 -0.344878 -0.244042 17 6 0 2.118069 1.044340 -0.244117 18 1 0 4.847318 0.349811 0.966325 19 1 0 1.865838 -0.994841 -1.065290 20 1 0 1.865780 1.694248 -1.065384 21 1 0 3.560434 0.349860 2.224947 22 8 0 3.175423 -0.798216 0.541257 23 8 0 3.175406 1.497769 0.541149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 C 1.407755 2.165177 0.000000 4 H 2.165176 2.488782 1.088299 0.000000 5 C 1.386625 2.151563 2.400946 3.379526 0.000000 6 H 2.140882 2.468933 3.386210 4.273666 1.089070 7 C 2.400952 3.379532 1.386619 2.151554 2.729051 8 H 3.386213 4.273668 2.140880 2.468926 3.811749 9 C 2.920325 4.007591 2.516896 3.490391 2.558883 10 H 3.843567 4.925094 3.382431 4.285508 3.326175 11 H 3.485298 4.523765 2.988687 3.844549 3.278297 12 C 2.516891 3.490388 2.920312 4.007579 1.515115 13 H 2.988644 3.844503 3.485251 4.523717 2.124742 14 H 3.382438 4.285517 3.843571 4.925098 2.145654 15 C 4.709942 5.547640 4.709959 5.547664 3.863453 16 C 2.878435 3.492364 3.200181 3.956541 2.315437 17 C 3.200193 3.956547 2.878481 3.492414 3.025323 18 H 5.723577 6.499514 5.723595 6.499539 4.879184 19 H 2.896190 3.170314 3.489061 4.091884 2.527673 20 H 3.489033 4.091865 2.896174 3.170311 3.705072 21 H 4.901621 5.837209 4.901635 5.837229 3.924697 22 O 3.987366 4.656061 4.373946 5.233864 3.029094 23 O 4.373937 5.233851 3.987389 4.656094 3.929533 6 7 8 9 10 6 H 0.000000 7 C 3.811756 0.000000 8 H 4.889386 1.089068 0.000000 9 C 3.538716 1.515111 2.214511 0.000000 10 H 4.214335 2.145653 2.487468 1.095540 0.000000 11 H 4.218111 2.124744 2.574119 1.098893 1.748715 12 C 2.214509 2.558876 3.538712 1.558159 2.210967 13 H 2.574101 3.278259 4.218089 2.183133 2.909264 14 H 2.487466 3.326193 4.214350 2.210966 2.367002 15 C 4.285195 3.863530 4.285278 3.438671 2.833411 16 C 2.718993 3.025375 3.766399 3.205954 3.328410 17 C 3.766355 2.315542 2.719085 2.848438 2.791065 18 H 5.194441 4.879262 5.194525 4.507127 3.810011 19 H 2.630836 3.705148 4.479904 4.061219 4.336047 20 H 4.479853 2.527692 2.630842 3.507586 3.526459 21 H 4.367863 3.924762 4.367938 3.094274 2.351415 22 O 3.185401 3.929606 4.623130 3.617323 3.424067 23 O 4.623061 3.029175 3.185489 3.083416 2.507892 11 12 13 14 15 11 H 0.000000 12 C 2.183133 0.000000 13 H 2.283789 1.098891 0.000000 14 H 2.909238 1.095539 1.748717 0.000000 15 C 4.435235 3.438648 4.435224 2.833393 0.000000 16 C 4.284956 2.848404 3.897171 2.791068 2.263191 17 C 3.897219 3.205949 4.284947 3.328415 2.263181 18 H 5.475399 4.507106 5.475392 3.809997 1.098001 19 H 5.091222 3.507621 4.447359 3.526524 3.209030 20 H 4.447343 4.061172 5.091163 4.336027 3.209041 21 H 3.938067 3.094252 3.938066 2.351383 1.098660 22 O 4.672270 3.083404 4.072642 2.507905 1.424524 23 O 4.072658 3.617295 4.672252 3.424044 1.424526 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 3.065363 3.065345 0.000000 19 H 1.077272 2.212737 3.850295 0.000000 20 H 2.212754 1.077270 3.850314 2.689089 0.000000 21 H 2.942622 2.942617 1.800055 3.937707 3.937704 22 O 1.392923 2.264911 2.072168 2.081986 3.241734 23 O 2.264920 1.392911 2.072166 3.241715 2.081988 21 22 23 21 H 0.000000 22 O 2.073915 0.000000 23 O 2.073914 2.295985 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 2.109551 0.703941 -0.726775 2 1 0 2.649145 1.244503 -1.502033 3 6 0 2.109583 -0.703814 -0.726839 4 1 0 2.649199 -1.244279 -1.502150 5 6 0 1.193940 1.364524 0.078219 6 1 0 1.088487 2.444696 -0.012229 7 6 0 1.194038 -1.364527 0.078113 8 1 0 1.088613 -2.444690 -0.012459 9 6 0 0.792601 -0.779152 1.416674 10 1 0 -0.180690 -1.183605 1.715555 11 1 0 1.508046 -1.141988 2.167709 12 6 0 0.792573 0.779007 1.416744 13 1 0 1.508036 1.141801 2.167780 14 1 0 -0.180721 1.183397 1.715696 15 6 0 -2.404453 -0.000034 0.418536 16 6 0 -0.758505 0.694652 -0.970817 17 6 0 -0.758518 -0.694566 -0.970892 18 1 0 -3.487767 -0.000037 0.239550 19 1 0 -0.506287 1.344615 -1.792065 20 1 0 -0.506229 -1.344474 -1.792159 21 1 0 -2.200883 -0.000086 1.498172 22 8 0 -1.815872 1.147990 -0.185518 23 8 0 -1.815855 -1.147995 -0.185626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100536 1.0126957 0.9486300 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986473804309 1.330255757815 -1.373405548910 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 3.986473804309 1.330255757815 -1.373405548910 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 3.986473804309 1.330255757815 -1.373405548910 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986473804309 1.330255757815 -1.373405548910 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 5.006158679298 2.351769903605 -2.838430851239 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 5.006158679298 2.351769903605 -2.838430851239 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 5.006158679298 2.351769903605 -2.838430851239 0.1100000000D+01 0.1000000000D+01 Atom C3 Shell 8 S 6 bf 21 - 21 3.986534296272 -1.330015654385 -1.373526491382 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 C3 Shell 9 SP 3 bf 22 - 25 3.986534296272 -1.330015654385 -1.373526491382 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 C3 Shell 10 SP 1 bf 26 - 29 3.986534296272 -1.330015654385 -1.373526491382 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 11 D 1 bf 30 - 35 3.986534296272 -1.330015654385 -1.373526491382 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 5.006260761153 -2.351346480850 -2.838651949196 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 5.006260761153 -2.351346480850 -2.838651949196 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 5.006260761153 -2.351346480850 -2.838651949196 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 2.256219760325 2.578576702374 0.147812649706 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 16 SP 3 bf 42 - 45 2.256219760325 2.578576702374 0.147812649706 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 17 SP 1 bf 46 - 49 2.256219760325 2.578576702374 0.147812649706 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 2.256219760325 2.578576702374 0.147812649706 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 2.056942454530 4.619805957233 -0.023109299561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 2.056942454530 4.619805957233 -0.023109299561 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 2.056942454530 4.619805957233 -0.023109299561 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 22 S 6 bf 61 - 61 2.256404993667 -2.578582290302 0.147612338736 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 C7 Shell 23 SP 3 bf 62 - 65 2.256404993667 -2.578582290302 0.147612338736 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 C7 Shell 24 SP 1 bf 66 - 69 2.256404993667 -2.578582290302 0.147612338736 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 25 D 1 bf 70 - 75 2.256404993667 -2.578582290302 0.147612338736 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 2.057180632011 -4.619794540731 -0.023543936572 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 2.057180632011 -4.619794540731 -0.023543936572 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 2.057180632011 -4.619794540731 -0.023543936572 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 1.497798995441 -1.472383861175 2.677126040898 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 C9 Shell 30 SP 3 bf 82 - 85 1.497798995441 -1.472383861175 2.677126040898 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 C9 Shell 31 SP 1 bf 86 - 89 1.497798995441 -1.472383861175 2.677126040898 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 1.497798995441 -1.472383861175 2.677126040898 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 -0.341454436206 -2.236689279129 3.241929277221 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 -0.341454436206 -2.236689279129 3.241929277221 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 -0.341454436206 -2.236689279129 3.241929277221 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 101 - 101 2.849794113926 -2.158044521793 4.096376507109 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 102 - 102 2.849794113926 -2.158044521793 4.096376507109 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 38 P 1 bf 103 - 105 2.849794113926 -2.158044521793 4.096376507109 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 1.497746060168 1.472109920316 2.677258321727 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 40 SP 3 bf 107 - 110 1.497746060168 1.472109920316 2.677258321727 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 41 SP 1 bf 111 - 114 1.497746060168 1.472109920316 2.677258321727 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 1.497746060168 1.472109920316 2.677258321727 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 2.849775183039 2.157691233504 4.096510677665 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 2.849775183039 2.157691233504 4.096510677665 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 2.849775183039 2.157691233504 4.096510677665 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -0.341513052567 2.236296256863 3.242195728605 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -0.341513052567 2.236296256863 3.242195728605 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -0.341513052567 2.236296256863 3.242195728605 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -4.543757508077 -0.000064263045 0.790918578072 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 C15 Shell 50 SP 3 bf 132 - 135 -4.543757508077 -0.000064263045 0.790918578072 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 C15 Shell 51 SP 1 bf 136 - 139 -4.543757508077 -0.000064263045 0.790918578072 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -4.543757508077 -0.000064263045 0.790918578072 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 -1.433366569334 1.312702049539 -1.834578093832 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 C16 Shell 54 SP 3 bf 147 - 150 -1.433366569334 1.312702049539 -1.834578093832 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 C16 Shell 55 SP 1 bf 151 - 154 -1.433366569334 1.312702049539 -1.834578093832 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 -1.433366569334 1.312702049539 -1.834578093832 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 -1.433391115320 -1.312539509336 -1.834719823292 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 58 SP 3 bf 162 - 165 -1.433391115320 -1.312539509336 -1.834719823292 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 59 SP 1 bf 166 - 169 -1.433391115320 -1.312539509336 -1.834719823292 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 -1.433391115320 -1.312539509336 -1.834719823292 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 -6.590924283998 -0.000069948174 0.452684056451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 -6.590924283998 -0.000069948174 0.452684056451 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 -6.590924283998 -0.000069948174 0.452684056451 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 -0.956743633120 2.540954119761 -3.386511901012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 -0.956743633120 2.540954119761 -3.386511901012 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 -0.956743633120 2.540954119761 -3.386511901012 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 -0.956633989411 -2.540687637193 -3.386689535268 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 -0.956633989411 -2.540687637193 -3.386689535268 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 -0.956633989411 -2.540687637193 -3.386689535268 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 -4.159065959204 -0.000162525807 2.831134941276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 -4.159065959204 -0.000162525807 2.831134941276 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 -4.159065959204 -0.000162525807 2.831134941276 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 -3.431500627960 2.169386699601 -0.350578051403 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 74 SP 3 bf 197 - 200 -3.431500627960 2.169386699601 -0.350578051403 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 75 SP 1 bf 201 - 204 -3.431500627960 2.169386699601 -0.350578051403 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 -3.431500627960 2.169386699601 -0.350578051403 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 -3.431468468810 -2.169396155612 -0.350782141825 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 O23 Shell 78 SP 3 bf 212 - 215 -3.431468468810 -2.169396155612 -0.350782141825 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 O23 Shell 79 SP 1 bf 216 - 219 -3.431468468810 -2.169396155612 -0.350782141825 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 -3.431468468810 -2.169396155612 -0.350782141825 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5230118735 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.506557528 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.27D-01 1.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.12D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D-04 2.49D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 4.15D-07 7.13D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.63D-10 2.95D-06. 61 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.88D-13 9.11D-08. 2 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 6.07D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 393 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17733 -19.17732 -10.29304 -10.23910 -10.23852 Alpha occ. eigenvalues -- -10.18691 -10.18689 -10.18092 -10.18074 -10.16977 Alpha occ. eigenvalues -- -10.16927 -1.10747 -1.01347 -0.82946 -0.76601 Alpha occ. eigenvalues -- -0.73384 -0.72888 -0.64372 -0.61433 -0.60386 Alpha occ. eigenvalues -- -0.58450 -0.53191 -0.51115 -0.49354 -0.46933 Alpha occ. eigenvalues -- -0.44593 -0.44312 -0.44063 -0.40599 -0.39730 Alpha occ. eigenvalues -- -0.38944 -0.38383 -0.37315 -0.35542 -0.34889 Alpha occ. eigenvalues -- -0.32838 -0.31919 -0.31676 -0.28646 -0.19844 Alpha occ. eigenvalues -- -0.18609 Alpha virt. eigenvalues -- -0.00789 0.00937 0.08327 0.11215 0.11782 Alpha virt. eigenvalues -- 0.12115 0.12287 0.13509 0.14379 0.14525 Alpha virt. eigenvalues -- 0.16335 0.17112 0.17704 0.19254 0.19702 Alpha virt. eigenvalues -- 0.20297 0.22832 0.23567 0.24187 0.24802 Alpha virt. eigenvalues -- 0.30273 0.31179 0.32497 0.36855 0.42925 Alpha virt. eigenvalues -- 0.47091 0.47517 0.48511 0.50579 0.52008 Alpha virt. eigenvalues -- 0.54451 0.54451 0.54636 0.56766 0.57670 Alpha virt. eigenvalues -- 0.60373 0.60774 0.61217 0.63106 0.66144 Alpha virt. eigenvalues -- 0.67490 0.70392 0.71586 0.73554 0.74765 Alpha virt. eigenvalues -- 0.76587 0.78426 0.78693 0.79514 0.81896 Alpha virt. eigenvalues -- 0.83443 0.83579 0.84756 0.85946 0.86331 Alpha virt. eigenvalues -- 0.86758 0.87181 0.87893 0.90048 0.91433 Alpha virt. eigenvalues -- 0.92324 0.94147 0.99479 1.00066 1.01379 Alpha virt. eigenvalues -- 1.01450 1.07498 1.08759 1.09972 1.13498 Alpha virt. eigenvalues -- 1.13656 1.17451 1.19330 1.23488 1.25393 Alpha virt. eigenvalues -- 1.32750 1.33174 1.35389 1.37477 1.37674 Alpha virt. eigenvalues -- 1.39056 1.42756 1.45722 1.46319 1.53799 Alpha virt. eigenvalues -- 1.58191 1.62006 1.66198 1.68180 1.70181 Alpha virt. eigenvalues -- 1.71815 1.72716 1.75050 1.81989 1.84661 Alpha virt. eigenvalues -- 1.85672 1.85781 1.86564 1.89150 1.90850 Alpha virt. eigenvalues -- 1.93090 1.93654 1.93898 1.94805 1.94959 Alpha virt. eigenvalues -- 1.97417 2.01396 2.01595 2.04235 2.05415 Alpha virt. eigenvalues -- 2.05638 2.07239 2.09036 2.13089 2.14951 Alpha virt. eigenvalues -- 2.21240 2.25794 2.26420 2.27464 2.29499 Alpha virt. eigenvalues -- 2.30032 2.32857 2.33024 2.35582 2.36946 Alpha virt. eigenvalues -- 2.39113 2.42055 2.43304 2.44347 2.44758 Alpha virt. eigenvalues -- 2.45520 2.48092 2.48209 2.50060 2.53477 Alpha virt. eigenvalues -- 2.54110 2.55567 2.58401 2.59428 2.60014 Alpha virt. eigenvalues -- 2.60630 2.63059 2.63866 2.69990 2.72518 Alpha virt. eigenvalues -- 2.73414 2.75281 2.77378 2.77765 2.81020 Alpha virt. eigenvalues -- 2.82495 2.84991 2.85765 2.89663 2.93368 Alpha virt. eigenvalues -- 2.95517 2.97132 3.04639 3.07427 3.11271 Alpha virt. eigenvalues -- 3.24134 3.24909 3.26397 3.26605 3.27872 Alpha virt. eigenvalues -- 3.32454 3.36772 3.40002 3.42924 3.47344 Alpha virt. eigenvalues -- 3.55417 3.63674 3.75512 4.05839 4.18844 Alpha virt. eigenvalues -- 4.21443 4.35419 4.41722 4.49117 4.52756 Alpha virt. eigenvalues -- 4.57685 4.65414 4.82654 5.03524 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17733 -19.17732 -10.29304 -10.23910 -10.23852 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 -0.00005 2 2S -0.00006 0.00010 -0.00006 -0.00011 -0.00008 3 2PX 0.00001 0.00000 0.00002 0.00006 0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 -0.00001 5 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00077 -0.00091 0.00015 0.00049 -0.00093 7 3PX -0.00033 0.00035 -0.00024 0.00000 0.00048 8 3PY -0.00026 -0.00002 -0.00027 0.00021 0.00030 9 3PZ 0.00022 -0.00017 0.00019 -0.00005 -0.00052 10 4XX -0.00001 0.00001 -0.00001 -0.00007 -0.00004 11 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00006 12 4ZZ -0.00001 0.00004 -0.00003 -0.00008 -0.00006 13 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00002 14 4XZ -0.00001 0.00002 -0.00001 0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00006 0.00007 16 2 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 17 2S 0.00009 -0.00002 0.00013 -0.00019 -0.00025 18 3PX 0.00001 -0.00001 0.00001 0.00000 -0.00001 19 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 20 3PZ 0.00000 0.00000 0.00001 0.00002 0.00002 21 3 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00005 22 2S 0.00011 0.00002 -0.00006 -0.00011 0.00008 23 2PX -0.00001 0.00000 0.00002 0.00006 -0.00005 24 2PY 0.00000 0.00001 -0.00005 -0.00001 -0.00001 25 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 26 3S -0.00120 -0.00006 0.00015 0.00049 0.00093 27 3PX 0.00048 0.00000 -0.00024 0.00000 -0.00048 28 3PY -0.00016 0.00021 0.00027 -0.00021 0.00030 29 3PZ -0.00027 0.00005 0.00019 -0.00005 0.00052 30 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00004 31 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00006 32 4ZZ 0.00004 0.00002 -0.00003 -0.00008 0.00006 33 4XY 0.00000 -0.00001 -0.00001 0.00003 -0.00002 34 4XZ 0.00002 0.00001 -0.00001 0.00001 0.00000 35 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00007 36 4 H 1S 0.00001 0.00002 0.00003 0.00001 0.00001 37 2S -0.00008 0.00005 0.00013 -0.00019 0.00025 38 3PX -0.00002 0.00000 0.00001 0.00000 0.00001 39 3PY 0.00000 -0.00001 0.00000 0.00001 0.00000 40 3PZ -0.00001 0.00000 0.00001 0.00002 -0.00002 41 5 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00024 42 2S 0.00008 -0.00012 0.00012 -0.00040 -0.00086 43 2PX -0.00001 -0.00002 -0.00004 0.00011 0.00008 44 2PY 0.00000 0.00000 -0.00005 0.00006 0.00014 45 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 46 3S -0.00078 0.00087 -0.00080 0.00145 0.00365 47 3PX 0.00006 0.00013 0.00023 -0.00097 -0.00080 48 3PY 0.00037 -0.00032 0.00069 -0.00039 -0.00140 49 3PZ -0.00011 -0.00024 -0.00042 0.00006 -0.00003 50 4XX -0.00001 0.00002 0.00005 -0.00005 -0.00014 51 4YY 0.00001 -0.00002 0.00005 -0.00024 -0.00033 52 4ZZ 0.00001 -0.00001 0.00004 -0.00013 -0.00021 53 4XY 0.00000 -0.00001 -0.00002 0.00006 0.00008 54 4XZ 0.00001 -0.00001 0.00003 0.00010 0.00012 55 4YZ 0.00001 0.00000 0.00002 0.00003 0.00006 56 6 H 1S 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 57 2S -0.00008 0.00006 -0.00026 -0.00003 0.00004 58 3PX 0.00000 -0.00001 -0.00003 0.00007 0.00009 59 3PY 0.00000 0.00000 0.00002 -0.00005 -0.00004 60 3PZ 0.00001 0.00002 0.00002 0.00000 0.00002 61 7 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00024 62 2S -0.00015 -0.00002 0.00012 -0.00041 0.00086 63 2PX -0.00001 -0.00002 -0.00004 0.00011 -0.00008 64 2PY 0.00000 0.00000 0.00005 -0.00006 0.00013 65 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 66 3S 0.00117 0.00003 -0.00080 0.00145 -0.00365 67 3PX 0.00005 0.00014 0.00023 -0.00097 0.00080 68 3PY 0.00048 -0.00005 -0.00069 0.00039 -0.00140 69 3PZ -0.00010 -0.00024 -0.00042 0.00006 0.00003 70 4XX 0.00002 0.00001 0.00005 -0.00005 0.00014 71 4YY -0.00002 -0.00001 0.00005 -0.00024 0.00033 72 4ZZ -0.00001 0.00000 0.00004 -0.00013 0.00021 73 4XY 0.00001 0.00001 0.00002 -0.00006 0.00008 74 4XZ -0.00001 0.00001 0.00003 0.00010 -0.00012 75 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00006 76 8 H 1S -0.00001 -0.00001 -0.00003 -0.00004 0.00003 77 2S 0.00010 -0.00002 -0.00026 -0.00003 -0.00004 78 3PX -0.00001 -0.00001 -0.00003 0.00007 -0.00009 79 3PY 0.00000 0.00000 -0.00002 0.00005 -0.00004 80 3PZ 0.00001 0.00001 0.00002 0.00000 -0.00002 81 9 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00015 82 2S -0.00001 -0.00006 -0.00005 -0.00011 0.00029 83 2PX -0.00003 0.00001 0.00006 0.00011 -0.00014 84 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00003 85 2PZ -0.00002 -0.00001 -0.00001 0.00019 -0.00025 86 3S -0.00019 0.00047 0.00054 -0.00031 -0.00034 87 3PX -0.00011 -0.00009 -0.00002 -0.00059 0.00149 88 3PY -0.00022 0.00000 -0.00001 0.00023 -0.00092 89 3PZ 0.00046 -0.00012 -0.00044 -0.00029 0.00065 90 4XX 0.00005 -0.00001 -0.00005 -0.00008 0.00015 91 4YY 0.00000 -0.00001 -0.00003 -0.00011 0.00011 92 4ZZ -0.00001 -0.00002 0.00001 -0.00014 0.00020 93 4XY 0.00001 0.00000 0.00002 0.00003 0.00004 94 4XZ 0.00003 0.00000 -0.00004 -0.00003 0.00005 95 4YZ 0.00000 0.00000 0.00002 0.00006 0.00001 96 10 H 1S 0.00008 0.00000 -0.00007 -0.00005 0.00019 97 2S -0.00045 -0.00017 0.00013 -0.00030 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-0.042502 -0.000020 0.001957 0.000377 -0.000002 14 H -0.042502 0.642313 -0.000736 -0.010650 0.000502 0.000250 15 C -0.000020 -0.000736 4.546083 -0.056767 -0.056767 0.376625 16 C 0.001957 -0.010650 -0.056767 4.864289 0.488613 0.003837 17 C 0.000377 0.000502 -0.056767 0.488613 4.864276 0.003837 18 H -0.000002 0.000250 0.376625 0.003837 0.003837 0.650763 19 H -0.000065 0.000546 0.005432 0.393103 -0.041867 0.000071 20 H 0.000004 -0.000049 0.005432 -0.041867 0.393103 0.000071 21 H 0.000087 -0.002349 0.371304 0.004755 0.004755 -0.074178 22 O 0.000030 0.012955 0.255560 0.228107 -0.039954 -0.035168 23 O -0.000027 0.000136 0.255555 -0.039955 0.228115 -0.035168 19 20 21 22 23 1 C -0.004312 0.002063 -0.000063 0.000579 0.000480 2 H 0.000356 0.000019 0.000000 -0.000014 0.000001 3 C 0.002062 -0.004312 -0.000063 0.000480 0.000578 4 H 0.000019 0.000356 0.000000 0.000001 -0.000014 5 C -0.018074 0.001012 0.000693 -0.010472 -0.000375 6 H -0.000737 -0.000034 0.000012 0.000527 -0.000012 7 C 0.001012 -0.018069 0.000693 -0.000375 -0.010471 8 H -0.000034 -0.000737 0.000012 -0.000012 0.000527 9 C 0.000291 0.000382 0.000447 0.000379 -0.005025 10 H -0.000049 0.000546 -0.002349 0.000136 0.012956 11 H 0.000004 -0.000065 0.000087 -0.000027 0.000030 12 C 0.000382 0.000291 0.000447 -0.005025 0.000380 13 H -0.000065 0.000004 0.000087 0.000030 -0.000027 14 H 0.000546 -0.000049 -0.002349 0.012955 0.000136 15 C 0.005432 0.005432 0.371304 0.255560 0.255555 16 C 0.393103 -0.041867 0.004755 0.228107 -0.039955 17 C -0.041867 0.393103 0.004755 -0.039954 0.228115 18 H 0.000071 0.000071 -0.074178 -0.035168 -0.035168 19 H 0.570397 -0.000312 -0.000396 -0.035632 0.002525 20 H -0.000312 0.570390 -0.000396 0.002525 -0.035631 21 H -0.000396 -0.000396 0.698552 -0.050705 -0.050705 22 O -0.035632 0.002525 -0.050705 8.207462 -0.042254 23 O 0.002525 -0.035631 -0.050705 -0.042254 8.207450 Mulliken charges: 1 1 C -0.065450 2 H 0.072328 3 C -0.065449 4 H 0.072329 5 C -0.117785 6 H 0.079932 7 C -0.117785 8 H 0.079930 9 C -0.192477 10 H 0.103713 11 H 0.104577 12 C -0.192473 13 H 0.104577 14 H 0.103712 15 C 0.299597 16 C 0.125083 17 C 0.125092 18 H 0.108829 19 H 0.125277 20 H 0.125279 21 H 0.099361 22 O -0.489102 23 O -0.489095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006878 3 C 0.006880 5 C -0.037853 7 C -0.037854 9 C 0.015813 12 C 0.015816 15 C 0.507787 16 C 0.250360 17 C 0.250370 22 O -0.489102 23 O -0.489095 APT charges: 1 1 C -0.389193 2 H 0.556953 3 C -0.389195 4 H 0.556953 5 C -0.661395 6 H 0.448721 7 C -0.661377 8 H 0.448720 9 C -0.789753 10 H 0.289474 11 H 0.529881 12 C -0.789743 13 H 0.529878 14 H 0.289476 15 C -0.529331 16 C -0.367589 17 C -0.367563 18 H 0.636199 19 H 0.490843 20 H 0.490833 21 H 0.298224 22 O -0.310516 23 O -0.310500 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.167760 3 C 0.167757 5 C -0.212673 7 C -0.212657 9 C 0.029602 12 C 0.029610 15 C 0.405092 16 C 0.123254 17 C 0.123270 22 O -0.310516 23 O -0.310500 Electronic spatial extent (au): = 1462.9720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2990 Y= 0.0000 Z= -0.2275 Tot= 0.3757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0442 YY= -66.3000 ZZ= -61.1202 XY= 0.0002 XZ= -2.5595 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5560 YY= -1.8119 ZZ= 3.3679 XY= 0.0002 XZ= -2.5595 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.4503 YYY= 0.0005 ZZZ= -4.4530 XYY= 4.5452 XXY= -0.0007 XXZ= 2.4241 XZZ= -4.3546 YZZ= -0.0003 YYZ= -4.5883 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3205 YYYY= -454.6779 ZZZZ= -401.2997 XXXY= 0.0020 XXXZ= -24.9368 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 1.5187 ZZZY= 0.0011 XXYY= -270.6191 XXZZ= -230.8274 YYZZ= -137.2086 XXYZ= -0.0012 YYXZ= -2.4466 ZZXY= -0.0003 N-N= 6.505230118735D+02 E-N=-2.466052248659D+03 KE= 4.958711974419D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177331 29.026235 2 O -19.177325 29.026361 3 O -10.293041 15.889020 4 O -10.239103 15.881465 5 O -10.238522 15.892741 6 O -10.186914 15.890797 7 O -10.186892 15.884940 8 O -10.180918 15.883476 9 O -10.180742 15.890127 10 O -10.169772 15.876535 11 O -10.169270 15.886401 12 O -1.107468 2.299045 13 O -1.013468 2.787689 14 O -0.829463 1.403862 15 O -0.766011 1.726469 16 O -0.733842 1.479251 17 O -0.728875 1.519374 18 O -0.643725 1.898573 19 O -0.614334 1.759796 20 O -0.603865 1.460805 21 O -0.584500 1.411294 22 O -0.531911 1.334577 23 O -0.511151 1.179003 24 O -0.493536 0.991785 25 O -0.469333 1.353735 26 O -0.445930 1.570036 27 O -0.443121 1.177429 28 O -0.440629 1.539992 29 O -0.405991 1.356065 30 O -0.397304 1.211101 31 O -0.389444 1.719137 32 O -0.383828 1.282776 33 O -0.373150 1.589693 34 O -0.355420 2.363240 35 O -0.348893 1.407829 36 O -0.328382 1.781027 37 O -0.319193 1.468641 38 O -0.316764 1.390272 39 O -0.286455 1.368070 40 O -0.198436 1.278128 41 O -0.186093 1.798809 42 V -0.007891 1.478882 43 V 0.009374 1.671994 44 V 0.083266 0.940461 45 V 0.112152 0.986961 46 V 0.117817 1.754373 47 V 0.121147 1.857866 48 V 0.122869 1.002900 49 V 0.135087 1.078112 50 V 0.143788 1.549439 51 V 0.145255 1.037524 52 V 0.163353 1.624012 53 V 0.171117 1.392421 54 V 0.177037 1.371447 55 V 0.192536 1.271624 56 V 0.197019 2.347346 57 V 0.202971 1.218935 58 V 0.228324 1.309958 59 V 0.235668 1.140260 60 V 0.241869 1.404497 61 V 0.248020 1.431687 62 V 0.302731 1.679949 63 V 0.311793 1.474342 64 V 0.324970 1.762499 65 V 0.368548 2.505406 66 V 0.429246 1.912637 67 V 0.470912 1.799374 68 V 0.475171 1.840441 69 V 0.485115 1.594148 70 V 0.505792 1.995862 71 V 0.520081 2.130735 72 V 0.544505 1.926219 73 V 0.544510 2.479865 74 V 0.546356 1.928625 75 V 0.567658 2.363851 76 V 0.576695 2.177694 77 V 0.603728 2.294471 78 V 0.607741 1.954868 79 V 0.612170 1.907379 80 V 0.631062 2.374277 81 V 0.661442 2.527198 82 V 0.674904 2.538680 83 V 0.703920 2.356667 84 V 0.715857 2.417490 85 V 0.735536 2.507936 86 V 0.747648 2.579828 87 V 0.765867 2.162795 88 V 0.784256 2.357782 89 V 0.786927 2.562990 90 V 0.795136 2.385680 91 V 0.818960 2.477223 92 V 0.834426 2.291431 93 V 0.835795 2.665505 94 V 0.847560 2.528624 95 V 0.859458 2.459047 96 V 0.863311 2.556338 97 V 0.867578 2.407206 98 V 0.871808 2.750192 99 V 0.878927 2.410658 100 V 0.900475 2.603743 101 V 0.914331 2.640740 102 V 0.923242 2.494030 103 V 0.941475 2.593860 104 V 0.994792 2.295635 105 V 1.000659 2.227030 106 V 1.013790 2.335145 107 V 1.014505 2.831228 108 V 1.074975 2.982942 109 V 1.087585 2.560264 110 V 1.099719 2.719768 111 V 1.134976 3.043324 112 V 1.136559 2.578978 113 V 1.174511 2.448959 114 V 1.193299 2.503996 115 V 1.234881 2.355362 116 V 1.253933 2.491887 117 V 1.327496 2.513314 118 V 1.331744 2.656971 119 V 1.353885 2.523335 120 V 1.374770 2.511414 121 V 1.376736 2.448941 122 V 1.390561 2.816525 123 V 1.427560 2.547441 124 V 1.457215 2.580497 125 V 1.463191 2.702487 126 V 1.537986 2.649709 127 V 1.581906 2.716983 128 V 1.620055 2.782448 129 V 1.661984 2.817215 130 V 1.681798 2.686173 131 V 1.701812 2.848863 132 V 1.718152 2.801837 133 V 1.727158 2.922066 134 V 1.750502 3.003775 135 V 1.819890 3.067399 136 V 1.846609 3.167210 137 V 1.856717 3.067971 138 V 1.857809 3.126392 139 V 1.865636 3.030795 140 V 1.891504 3.102445 141 V 1.908498 3.318564 142 V 1.930898 3.286253 143 V 1.936542 3.220855 144 V 1.938979 3.602966 145 V 1.948054 3.201719 146 V 1.949593 3.434483 147 V 1.974165 3.141355 148 V 2.013963 3.248364 149 V 2.015949 3.262897 150 V 2.042347 3.224963 151 V 2.054149 3.463639 152 V 2.056378 3.313731 153 V 2.072390 3.265334 154 V 2.090356 3.273861 155 V 2.130887 3.336157 156 V 2.149506 3.282101 157 V 2.212402 3.410817 158 V 2.257939 3.423614 159 V 2.264200 3.278434 160 V 2.274639 3.505733 161 V 2.294994 3.339267 162 V 2.300322 3.667611 163 V 2.328571 3.558385 164 V 2.330237 3.621287 165 V 2.355821 3.790615 166 V 2.369461 3.508020 167 V 2.391129 3.453933 168 V 2.420545 3.517639 169 V 2.433042 3.770008 170 V 2.443465 3.673812 171 V 2.447580 3.536736 172 V 2.455196 3.669890 173 V 2.480915 3.628701 174 V 2.482090 3.607472 175 V 2.500599 3.544575 176 V 2.534768 3.702216 177 V 2.541099 3.861640 178 V 2.555670 3.713400 179 V 2.584008 3.667743 180 V 2.594277 3.903196 181 V 2.600143 3.848579 182 V 2.606301 3.707516 183 V 2.630588 3.867501 184 V 2.638661 3.978433 185 V 2.699897 3.825608 186 V 2.725177 4.020103 187 V 2.734141 3.881667 188 V 2.752810 4.052358 189 V 2.773775 4.139772 190 V 2.777647 4.129028 191 V 2.810199 4.112255 192 V 2.824945 3.958504 193 V 2.849909 4.174242 194 V 2.857646 4.580742 195 V 2.896630 4.101841 196 V 2.933676 4.205874 197 V 2.955174 4.302055 198 V 2.971319 4.222298 199 V 3.046387 4.638349 200 V 3.074268 4.521992 201 V 3.112710 4.867471 202 V 3.241337 4.740573 203 V 3.249090 4.960234 204 V 3.263975 4.933625 205 V 3.266049 4.980164 206 V 3.278724 5.143194 207 V 3.324537 5.027548 208 V 3.367722 5.088921 209 V 3.400015 5.053904 210 V 3.429237 5.090388 211 V 3.473438 5.235460 212 V 3.554171 5.199536 213 V 3.636740 5.840767 214 V 3.755117 5.665835 215 V 4.058392 10.852772 216 V 4.188437 10.067904 217 V 4.214433 10.648898 218 V 4.354192 10.266752 219 V 4.417219 9.955628 220 V 4.491171 9.941159 221 V 4.527561 10.273068 222 V 4.576851 10.236661 223 V 4.654143 10.191737 224 V 4.826544 10.586225 225 V 5.035244 11.476600 Total kinetic energy from orbitals= 4.958711974419D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 206.053 0.003 182.352 -8.153 0.001 129.231 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 -0.000076724 -0.000004248 -0.000283513 2 1 0.000254937 0.000236855 0.000411322 3 6 -0.000079036 0.000003987 -0.000283883 4 1 0.000254685 -0.000236824 0.000411473 5 6 -0.000228601 -0.000449783 0.000213868 6 1 -0.000068179 0.000451766 -0.000029038 7 6 -0.000225274 0.000449812 0.000212899 8 1 -0.000069154 -0.000450985 -0.000028376 9 6 0.000070460 0.000067318 0.000317694 10 1 -0.000376289 -0.000115009 -0.000176655 11 1 0.000358096 -0.000130131 -0.000462502 12 6 0.000070878 -0.000067443 0.000316587 13 1 0.000357887 0.000129810 -0.000462208 14 1 -0.000375959 0.000114884 -0.000176085 15 6 0.000254064 -0.000000661 0.000078542 16 6 0.000385519 -0.000300814 -0.000544938 17 6 0.000380054 0.000301804 -0.000544569 18 1 0.000150349 -0.000000238 0.000162241 19 1 -0.000311160 0.000371933 0.000216388 20 1 -0.000309607 -0.000372394 0.000215609 21 1 0.000049928 0.000000103 0.000251652 22 8 -0.000233826 0.000070620 0.000091887 23 8 -0.000233048 -0.000070361 0.000091603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544938 RMS 0.000270072 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000592135 RMS 0.000134777 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 --- -0.03169 0.00080 0.00114 0.00176 0.00432 Eigenvalues --- 0.00507 0.01266 0.01365 0.01437 0.01591 Eigenvalues --- 0.01675 0.01849 0.02065 0.02132 0.02213 Eigenvalues --- 0.02545 0.02653 0.03056 0.03242 0.03605 Eigenvalues --- 0.03921 0.04104 0.04551 0.04596 0.04888 Eigenvalues --- 0.05116 0.05188 0.05673 0.05833 0.06322 Eigenvalues --- 0.06758 0.07080 0.08793 0.09219 0.11147 Eigenvalues --- 0.11726 0.12330 0.12575 0.15381 0.16263 Eigenvalues --- 0.18238 0.18699 0.23214 0.24119 0.26765 Eigenvalues --- 0.27454 0.29536 0.29963 0.30734 0.32061 Eigenvalues --- 0.32255 0.32685 0.34430 0.35122 0.35151 Eigenvalues --- 0.35296 0.35378 0.36446 0.37970 0.38154 Eigenvalues --- 0.41134 0.41576 0.43769 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 0.56548 0.56542 -0.16905 0.16905 0.14438 D98 D87 D85 R23 D9 1 -0.14438 -0.11796 0.11796 -0.11437 -0.11087 RFO step: Lambda0=2.950980850D-06 Lambda=-1.78976344D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238250 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 -0.00054 0.00000 -0.00150 -0.00150 2.05509 R2 2.66027 -0.00028 0.00000 -0.00166 -0.00166 2.65862 R3 2.62034 -0.00021 0.00000 0.00058 0.00058 2.62092 R4 2.05659 -0.00054 0.00000 -0.00150 -0.00150 2.05509 R5 2.62033 -0.00021 0.00000 0.00059 0.00059 2.62092 R6 2.05804 -0.00045 0.00000 -0.00127 -0.00127 2.05678 R7 2.86315 -0.00018 0.00000 -0.00046 -0.00046 2.86269 R8 4.37554 0.00007 0.00000 -0.00706 -0.00706 4.36848 R9 2.05804 -0.00045 0.00000 -0.00126 -0.00126 2.05678 R10 2.86314 -0.00018 0.00000 -0.00046 -0.00046 2.86269 R11 4.37574 0.00007 0.00000 -0.00725 -0.00725 4.36849 R12 2.07027 -0.00037 0.00000 -0.00132 -0.00133 2.06894 R13 2.07661 -0.00059 0.00000 -0.00178 -0.00178 2.07483 R14 2.94449 -0.00011 0.00000 -0.00088 -0.00088 2.94361 R15 4.44353 0.00000 0.00000 -0.01276 -0.01276 4.43077 R16 2.07660 -0.00059 0.00000 -0.00178 -0.00178 2.07483 R17 2.07027 -0.00037 0.00000 -0.00132 -0.00132 2.06894 R18 4.44347 0.00000 0.00000 -0.01270 -0.01270 4.43077 R19 2.07492 0.00012 0.00000 0.00032 0.00032 2.07524 R20 2.07617 0.00009 0.00000 0.00067 0.00067 2.07684 R21 2.69196 0.00018 0.00000 0.00060 0.00060 2.69256 R22 2.69196 0.00018 0.00000 0.00059 0.00059 2.69256 R23 2.62524 -0.00016 0.00000 0.00089 0.00089 2.62613 R24 2.03575 -0.00032 0.00000 -0.00086 -0.00086 2.03489 R25 2.63224 0.00009 0.00000 -0.00009 -0.00009 2.63215 R26 2.03574 -0.00032 0.00000 -0.00086 -0.00086 2.03489 R27 2.63222 0.00009 0.00000 -0.00007 -0.00007 2.63215 A1 2.09054 0.00001 0.00000 0.00067 0.00067 2.09121 A2 2.09939 -0.00005 0.00000 -0.00020 -0.00020 2.09919 A3 2.06739 0.00005 0.00000 -0.00016 -0.00016 2.06723 A4 2.09054 0.00001 0.00000 0.00067 0.00067 2.09121 A5 2.06741 0.00005 0.00000 -0.00018 -0.00018 2.06723 A6 2.09938 -0.00005 0.00000 -0.00020 -0.00020 2.09919 A7 2.08085 -0.00001 0.00000 -0.00070 -0.00070 2.08015 A8 2.09867 -0.00004 0.00000 -0.00061 -0.00061 2.09806 A9 1.72739 -0.00001 0.00000 0.00146 0.00146 1.72885 A10 2.01641 0.00005 0.00000 0.00051 0.00051 2.01692 A11 1.73926 0.00000 0.00000 0.00052 0.00052 1.73978 A12 1.63592 0.00001 0.00000 -0.00018 -0.00018 1.63574 A13 2.08086 -0.00001 0.00000 -0.00071 -0.00071 2.08015 A14 2.09869 -0.00004 0.00000 -0.00063 -0.00063 2.09806 A15 1.72735 -0.00001 0.00000 0.00150 0.00150 1.72885 A16 2.01642 0.00005 0.00000 0.00050 0.00050 2.01692 A17 1.73925 0.00000 0.00000 0.00052 0.00052 1.73978 A18 1.63587 0.00001 0.00000 -0.00014 -0.00014 1.63574 A19 1.91111 0.00007 0.00000 -0.00061 -0.00061 1.91050 A20 1.87941 -0.00010 0.00000 -0.00066 -0.00066 1.87874 A21 1.96752 0.00000 0.00000 -0.00012 -0.00012 1.96740 A22 1.84425 -0.00003 0.00000 0.00030 0.00030 1.84455 A23 1.94889 0.00000 0.00000 0.00064 0.00064 1.94953 A24 1.90727 0.00005 0.00000 0.00045 0.00045 1.90772 A25 2.15583 0.00007 0.00000 -0.00088 -0.00089 2.15495 A26 1.96753 0.00000 0.00000 -0.00012 -0.00012 1.96740 A27 1.87940 -0.00010 0.00000 -0.00066 -0.00066 1.87874 A28 1.91110 0.00007 0.00000 -0.00061 -0.00061 1.91050 A29 1.90727 0.00005 0.00000 0.00045 0.00045 1.90772 A30 1.94889 0.00000 0.00000 0.00064 0.00064 1.94953 A31 1.84425 -0.00003 0.00000 0.00029 0.00029 1.84455 A32 2.15585 0.00007 0.00000 -0.00090 -0.00090 2.15494 A33 1.92090 -0.00011 0.00000 -0.00125 -0.00125 1.91966 A34 1.91615 0.00012 0.00000 0.00075 0.00075 1.91690 A35 1.91614 0.00012 0.00000 0.00076 0.00076 1.91690 A36 1.91790 0.00003 0.00000 0.00022 0.00021 1.91812 A37 1.91790 0.00003 0.00000 0.00022 0.00022 1.91812 A38 1.87431 -0.00018 0.00000 -0.00067 -0.00067 1.87364 A39 1.86433 -0.00002 0.00000 0.00015 0.00015 1.86448 A40 1.54421 -0.00003 0.00000 -0.00006 -0.00006 1.54414 A41 1.86556 -0.00011 0.00000 -0.00167 -0.00167 1.86389 A42 2.21843 -0.00011 0.00000 -0.00233 -0.00233 2.21610 A43 1.90232 0.00002 0.00000 -0.00018 -0.00018 1.90214 A44 1.99452 0.00018 0.00000 0.00346 0.00346 1.99798 A45 1.86429 -0.00002 0.00000 0.00018 0.00018 1.86448 A46 1.54413 -0.00003 0.00000 0.00001 0.00001 1.54414 A47 1.86555 -0.00011 0.00000 -0.00166 -0.00166 1.86389 A48 2.21847 -0.00011 0.00000 -0.00236 -0.00236 2.21610 A49 1.90234 0.00002 0.00000 -0.00020 -0.00020 1.90214 A50 1.99454 0.00018 0.00000 0.00344 0.00344 1.99798 A51 1.05487 -0.00009 0.00000 0.00350 0.00350 1.05837 A52 1.82354 -0.00003 0.00000 -0.00097 -0.00097 1.82257 A53 1.82355 -0.00003 0.00000 -0.00098 -0.00098 1.82257 A54 1.86546 0.00007 0.00000 0.00051 0.00051 1.86597 A55 1.86546 0.00007 0.00000 0.00051 0.00051 1.86597 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90006 -0.00001 0.00000 -0.00132 -0.00132 -2.90138 D3 2.90002 0.00001 0.00000 0.00135 0.00135 2.90138 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -0.09757 0.00002 0.00000 0.00130 0.00130 -0.09627 D6 -2.78330 0.00001 0.00000 0.00313 0.00313 -2.78016 D7 1.75997 0.00001 0.00000 0.00260 0.00260 1.76257 D8 -2.99633 0.00000 0.00000 -0.00018 -0.00018 -2.99651 D9 0.60112 -0.00001 0.00000 0.00165 0.00166 0.60278 D10 -1.13880 -0.00001 0.00000 0.00112 0.00112 -1.13767 D11 2.99630 0.00000 0.00000 0.00022 0.00022 2.99651 D12 -0.60106 0.00001 0.00000 -0.00171 -0.00171 -0.60278 D13 1.13879 0.00001 0.00000 -0.00112 -0.00112 1.13767 D14 0.09751 -0.00002 0.00000 -0.00123 -0.00124 0.09627 D15 2.78333 -0.00001 0.00000 -0.00317 -0.00317 2.78017 D16 -1.76000 -0.00001 0.00000 -0.00257 -0.00257 -1.76257 D17 -0.56941 0.00003 0.00000 -0.00156 -0.00157 -0.57097 D18 1.53573 0.00002 0.00000 -0.00153 -0.00153 1.53420 D19 -2.75028 -0.00003 0.00000 -0.00185 -0.00185 -2.75213 D20 3.01201 0.00003 0.00000 0.00050 0.00050 3.01251 D21 -1.16603 0.00002 0.00000 0.00054 0.00054 -1.16550 D22 0.83114 -0.00003 0.00000 0.00022 0.00022 0.83136 D23 1.22211 0.00001 0.00000 -0.00008 -0.00008 1.22203 D24 -2.95594 0.00000 0.00000 -0.00004 -0.00004 -2.95598 D25 -0.95876 -0.00005 0.00000 -0.00036 -0.00036 -0.95912 D26 0.98652 -0.00004 0.00000 -0.00058 -0.00058 0.98594 D27 -1.25614 0.00009 0.00000 0.00190 0.00190 -1.25424 D28 3.02086 -0.00008 0.00000 -0.00153 -0.00153 3.01933 D29 3.11382 -0.00006 0.00000 -0.00073 -0.00073 3.11309 D30 0.87116 0.00008 0.00000 0.00174 0.00174 0.87290 D31 -1.13502 -0.00009 0.00000 -0.00169 -0.00169 -1.13671 D32 -1.13267 0.00000 0.00000 -0.00017 -0.00017 -1.13284 D33 2.90785 0.00013 0.00000 0.00231 0.00231 2.91016 D34 0.90167 -0.00004 0.00000 -0.00112 -0.00112 0.90055 D35 2.75021 0.00003 0.00000 0.00191 0.00191 2.75212 D36 -1.53581 -0.00002 0.00000 0.00160 0.00160 -1.53421 D37 0.56933 -0.00003 0.00000 0.00163 0.00163 0.57096 D38 -0.83112 0.00003 0.00000 -0.00024 -0.00024 -0.83136 D39 1.16605 -0.00002 0.00000 -0.00056 -0.00056 1.16550 D40 -3.01199 -0.00003 0.00000 -0.00052 -0.00052 -3.01251 D41 0.95876 0.00005 0.00000 0.00037 0.00036 0.95912 D42 2.95593 0.00000 0.00000 0.00005 0.00005 2.95598 D43 -1.22211 -0.00001 0.00000 0.00008 0.00008 -1.22203 D44 -0.98649 0.00004 0.00000 0.00056 0.00056 -0.98594 D45 1.25617 -0.00009 0.00000 -0.00192 -0.00192 1.25425 D46 -3.02084 0.00008 0.00000 0.00151 0.00151 -3.01933 D47 -3.11379 0.00005 0.00000 0.00071 0.00071 -3.11309 D48 -0.87113 -0.00008 0.00000 -0.00177 -0.00177 -0.87290 D49 1.13505 0.00009 0.00000 0.00166 0.00166 1.13671 D50 1.13270 0.00000 0.00000 0.00014 0.00014 1.13284 D51 -2.90782 -0.00013 0.00000 -0.00234 -0.00234 -2.91016 D52 -0.90164 0.00004 0.00000 0.00110 0.00110 -0.90055 D53 -1.77075 -0.00011 0.00000 -0.00402 -0.00402 -1.77477 D54 2.49275 -0.00001 0.00000 -0.00311 -0.00311 2.48964 D55 0.42087 -0.00005 0.00000 -0.00417 -0.00417 0.41670 D56 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D57 -2.08907 0.00010 0.00000 0.00057 0.00057 -2.08850 D58 2.16015 0.00010 0.00000 -0.00044 -0.00044 2.15971 D59 -2.16008 -0.00010 0.00000 0.00038 0.00038 -2.15971 D60 2.03400 0.00000 0.00000 0.00098 0.00098 2.03498 D61 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D62 2.08915 -0.00010 0.00000 -0.00064 -0.00064 2.08850 D63 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D64 -2.03392 0.00000 0.00000 -0.00105 -0.00105 -2.03497 D65 -0.45497 0.00007 0.00000 0.00420 0.00420 -0.45077 D66 1.26685 0.00003 0.00000 0.00419 0.00419 1.27104 D67 1.77069 0.00011 0.00000 0.00408 0.00408 1.77477 D68 -0.42094 0.00005 0.00000 0.00423 0.00423 -0.41671 D69 -2.49282 0.00001 0.00000 0.00317 0.00317 -2.48965 D70 0.45500 -0.00007 0.00000 -0.00423 -0.00423 0.45077 D71 -1.26680 -0.00003 0.00000 -0.00424 -0.00424 -1.27104 D72 2.59493 0.00005 0.00000 -0.00166 -0.00167 2.59326 D73 -2.59495 -0.00005 0.00000 0.00168 0.00169 -2.59326 D74 -1.57605 0.00015 0.00000 -0.00139 -0.00139 -1.57745 D75 -0.48274 0.00004 0.00000 0.00196 0.00196 -0.48078 D76 0.48273 -0.00004 0.00000 -0.00195 -0.00195 0.48078 D77 1.57604 -0.00015 0.00000 0.00140 0.00140 1.57745 D78 -2.24022 -0.00008 0.00000 -0.00106 -0.00106 -2.24127 D79 1.92791 -0.00003 0.00000 -0.00013 -0.00013 1.92778 D80 -0.15770 0.00003 0.00000 -0.00012 -0.00012 -0.15782 D81 2.24020 0.00008 0.00000 0.00107 0.00107 2.24127 D82 -1.92793 0.00003 0.00000 0.00015 0.00015 -1.92778 D83 0.15769 -0.00003 0.00000 0.00013 0.00013 0.15782 D84 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D85 -1.76576 0.00010 0.00000 0.00093 0.00092 -1.76483 D86 2.00975 -0.00013 0.00000 -0.00194 -0.00194 2.00781 D87 1.76586 -0.00010 0.00000 -0.00102 -0.00102 1.76484 D88 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D89 -2.50757 -0.00023 0.00000 -0.00297 -0.00297 -2.51053 D90 -2.00979 0.00013 0.00000 0.00197 0.00197 -2.00782 D91 2.50765 0.00023 0.00000 0.00289 0.00289 2.51054 D92 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D93 -1.91047 0.00006 0.00000 0.00089 0.00089 -1.90958 D94 0.09852 -0.00001 0.00000 0.00010 0.00010 0.09861 D95 2.69526 0.00009 0.00000 0.00055 0.00055 2.69581 D96 1.91047 -0.00006 0.00000 -0.00089 -0.00089 1.90958 D97 -0.09847 0.00000 0.00000 -0.00014 -0.00014 -0.09861 D98 -2.69534 -0.00009 0.00000 -0.00047 -0.00048 -2.69581 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.011759 0.001800 NO RMS Displacement 0.002383 0.001200 NO Predicted change in Energy=-7.479872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749625 -0.353726 0.000358 2 1 0 -1.291326 -0.894519 -0.772153 3 6 0 -0.749645 1.053153 0.000291 4 1 0 -1.291362 1.593858 -0.772271 5 6 0 0.167989 -1.014263 0.803638 6 1 0 0.272644 -2.093797 0.712714 7 6 0 0.167948 1.713794 0.803508 8 1 0 0.272574 2.793323 0.712481 9 6 0 0.569893 1.128682 2.141759 10 1 0 1.542562 1.533520 2.439571 11 1 0 -0.144971 1.491676 2.891893 12 6 0 0.569913 -0.429012 2.141834 13 1 0 -0.144945 -0.791952 2.891999 14 1 0 1.542591 -0.833796 2.439688 15 6 0 3.760878 0.349827 1.148408 16 6 0 2.116892 -0.345105 -0.244194 17 6 0 2.116876 1.044583 -0.244262 18 1 0 4.844876 0.349832 0.972547 19 1 0 1.863277 -0.992790 -1.066213 20 1 0 1.863242 1.692185 -1.066341 21 1 0 3.555445 0.349877 2.228052 22 8 0 3.172972 -0.798173 0.542907 23 8 0 3.172944 1.497754 0.542796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087506 0.000000 3 C 1.406879 2.164143 0.000000 4 H 2.164143 2.488376 1.087506 0.000000 5 C 1.386932 2.151058 2.400339 3.378680 0.000000 6 H 2.140171 2.467610 3.384659 4.272013 1.088400 7 C 2.400339 3.378681 1.386932 2.151058 2.728057 8 H 3.384660 4.272013 2.140171 2.467610 3.810112 9 C 2.919633 4.006040 2.516499 3.488872 2.558185 10 H 3.842600 4.923562 3.381575 4.283770 3.325196 11 H 3.483114 4.520319 2.986518 3.840670 3.276962 12 C 2.516499 3.488871 2.919632 4.006039 1.514870 13 H 2.986514 3.840666 3.483109 4.520313 2.123347 14 H 3.381576 4.283771 3.842601 4.923563 2.144473 15 C 4.707190 5.546324 4.707192 5.546327 3.858557 16 C 2.876943 3.492355 3.198739 3.956594 2.311698 17 C 3.198739 3.956592 2.876946 3.492360 3.022433 18 H 5.721764 6.499642 5.721766 6.499646 4.874685 19 H 2.893654 3.169802 3.485782 4.090097 2.524046 20 H 3.485781 4.090095 2.893656 3.169806 3.700752 21 H 4.898091 5.834460 4.898092 5.834462 3.919782 22 O 3.984803 4.654956 4.371357 5.232760 3.024004 23 O 4.371356 5.232758 3.984806 4.654960 3.925305 6 7 8 9 10 6 H 0.000000 7 C 3.810113 0.000000 8 H 4.887120 1.088400 0.000000 9 C 3.537640 1.514870 2.214106 0.000000 10 H 4.213331 2.144472 2.486526 1.094838 0.000000 11 H 4.216496 2.123348 2.572638 1.097951 1.747602 12 C 2.214106 2.558184 3.537641 1.557693 2.210481 13 H 2.572638 3.276959 4.216494 2.182358 2.908641 14 H 2.486526 3.325199 4.213334 2.210481 2.367317 15 C 4.281227 3.858563 4.281235 3.431581 2.826510 16 C 2.715668 3.022437 3.763836 3.202815 3.325911 17 C 3.763831 2.311706 2.715676 2.844877 2.787804 18 H 5.190774 4.874692 5.190783 4.499904 3.802441 19 H 2.628101 3.700756 4.475348 4.057656 4.333085 20 H 4.475344 2.524050 2.628106 3.504597 3.524122 21 H 4.364009 3.919787 4.364015 3.086665 2.344664 22 O 3.181097 3.925310 4.619514 3.611803 3.419410 23 O 4.619508 3.024011 3.181106 3.077137 2.501435 11 12 13 14 15 11 H 0.000000 12 C 2.182358 0.000000 13 H 2.283628 1.097951 0.000000 14 H 2.908638 1.094838 1.747603 0.000000 15 C 4.427100 3.431580 4.427101 2.826511 0.000000 16 C 4.280751 2.844875 3.892466 2.787807 2.263837 17 C 3.892468 3.202815 4.280751 3.325913 2.263837 18 H 5.466833 4.499903 5.466834 3.802441 1.098170 19 H 5.086476 3.504597 4.443055 3.524126 3.210616 20 H 4.443056 4.057655 5.086473 4.333087 3.210617 21 H 3.929054 3.086664 3.929056 2.344664 1.099015 22 O 4.665822 3.077135 4.065322 2.501438 1.424840 23 O 4.065323 3.611802 4.665822 3.419412 1.424840 16 17 18 19 20 16 C 0.000000 17 C 1.389688 0.000000 18 H 3.066805 3.066804 0.000000 19 H 1.076816 2.211517 3.853454 0.000000 20 H 2.211518 1.076816 3.853455 2.684975 0.000000 21 H 2.943540 2.943540 1.799701 3.939336 3.939336 22 O 1.392876 2.265110 2.073106 2.083853 3.241443 23 O 2.265111 1.392876 2.073106 3.241442 2.083853 21 22 23 21 H 0.000000 22 O 2.074612 0.000000 23 O 2.074612 2.295927 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 2.110336 0.703444 -0.723057 2 1 0 2.653330 1.244196 -1.494689 3 6 0 2.110339 -0.703435 -0.723060 4 1 0 2.653336 -1.244181 -1.494695 5 6 0 1.191394 1.364028 0.078663 6 1 0 1.086904 2.443560 -0.012484 7 6 0 1.191402 -1.364029 0.078657 8 1 0 1.086915 -2.443560 -0.012497 9 6 0 0.787235 -0.778851 1.416210 10 1 0 -0.185933 -1.183665 1.712419 11 1 0 1.500844 -1.141820 2.167550 12 6 0 0.787234 0.778842 1.416214 13 1 0 1.500846 1.141808 2.167553 14 1 0 -0.185934 1.183652 1.712430 15 6 0 -2.402081 -0.000002 0.417509 16 6 0 -0.755769 0.694847 -0.972384 17 6 0 -0.755770 -0.694841 -0.972389 18 1 0 -3.485784 -0.000002 0.239843 19 1 0 -0.500777 1.342492 -1.794009 20 1 0 -0.500775 -1.342483 -1.794016 21 1 0 -2.198447 -0.000006 1.497493 22 8 0 -1.813153 1.147963 -0.187064 23 8 0 -1.813153 -1.147964 -0.187071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116054 1.0147346 0.9502969 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8677640621 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Year 3 TS Lab\Exercise 2\EXOTS_TS_631G_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000748 0.000005 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506565051 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.000000334 -0.000000037 0.000000626 2 1 -0.000001225 -0.000000606 -0.000000166 3 6 0.000000311 0.000000023 0.000000595 4 1 -0.000001225 0.000000610 -0.000000161 5 6 0.000002013 0.000000607 -0.000000410 6 1 -0.000000002 -0.000000907 0.000000099 7 6 0.000002146 -0.000000652 -0.000000414 8 1 -0.000000014 0.000000910 0.000000110 9 6 -0.000001371 0.000000916 0.000000362 10 1 0.000001093 0.000000226 -0.000000284 11 1 -0.000000578 0.000000457 0.000001436 12 6 -0.000001348 -0.000000886 0.000000352 13 1 -0.000000570 -0.000000465 0.000001435 14 1 0.000001082 -0.000000211 -0.000000288 15 6 0.000000283 -0.000000001 -0.000000765 16 6 -0.000002332 -0.000001709 0.000000301 17 6 -0.000002414 0.000001718 0.000000367 18 1 0.000000079 0.000000004 -0.000000574 19 1 -0.000000340 -0.000000477 -0.000000729 20 1 -0.000000332 0.000000479 -0.000000748 21 1 0.000000416 -0.000000002 0.000000908 22 8 0.000001992 0.000000083 -0.000001025 23 8 0.000002001 -0.000000079 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002414 RMS 0.000000939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001810 RMS 0.000000457 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 --- -0.03173 0.00079 0.00114 0.00176 0.00432 Eigenvalues --- 0.00511 0.01267 0.01365 0.01437 0.01591 Eigenvalues --- 0.01676 0.01849 0.02065 0.02132 0.02213 Eigenvalues --- 0.02545 0.02653 0.03056 0.03243 0.03605 Eigenvalues --- 0.03921 0.04104 0.04551 0.04596 0.04888 Eigenvalues --- 0.05116 0.05188 0.05673 0.05833 0.06322 Eigenvalues --- 0.06758 0.07081 0.08793 0.09219 0.11147 Eigenvalues --- 0.11726 0.12330 0.12575 0.15381 0.16263 Eigenvalues --- 0.18238 0.18699 0.23214 0.24119 0.26766 Eigenvalues --- 0.27454 0.29537 0.29963 0.30734 0.32061 Eigenvalues --- 0.32255 0.32687 0.34430 0.35122 0.35152 Eigenvalues --- 0.35296 0.35379 0.36446 0.37970 0.38154 Eigenvalues --- 0.41134 0.41575 0.43770 Eigenvectors required to have negative eigenvalues: R8 R11 D91 D89 D98 1 -0.56548 -0.56546 -0.16880 0.16879 0.14455 D95 D85 D87 R23 D9 1 -0.14455 -0.11775 0.11775 0.11436 0.11089 RFO step: Lambda0=6.032837077D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R2 2.65862 0.00000 0.00000 0.00001 0.00001 2.65862 R3 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R4 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R5 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R6 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R7 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R8 4.36848 0.00000 0.00000 0.00005 0.00005 4.36852 R9 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R10 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R11 4.36849 0.00000 0.00000 0.00003 0.00003 4.36852 R12 2.06894 0.00000 0.00000 0.00000 0.00000 2.06895 R13 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R14 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R15 4.43077 0.00000 0.00000 -0.00012 -0.00012 4.43065 R16 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R17 2.06894 0.00000 0.00000 0.00000 0.00000 2.06895 R18 4.43077 0.00000 0.00000 -0.00012 -0.00012 4.43065 R19 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 R20 2.07684 0.00000 0.00000 0.00001 0.00001 2.07684 R21 2.69256 0.00000 0.00000 0.00000 0.00000 2.69256 R22 2.69256 0.00000 0.00000 0.00000 0.00000 2.69256 R23 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R24 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R25 2.63215 0.00000 0.00000 0.00000 0.00000 2.63216 R26 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R27 2.63215 0.00000 0.00000 0.00000 0.00000 2.63216 A1 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A2 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A3 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A4 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A5 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A6 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A7 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A8 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A9 1.72885 0.00000 0.00000 -0.00002 -0.00002 1.72883 A10 2.01692 0.00000 0.00000 0.00000 0.00000 2.01692 A11 1.73978 0.00000 0.00000 0.00000 0.00000 1.73977 A12 1.63574 0.00000 0.00000 0.00002 0.00002 1.63575 A13 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A14 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A15 1.72885 0.00000 0.00000 -0.00001 -0.00001 1.72883 A16 2.01692 0.00000 0.00000 0.00000 0.00000 2.01692 A17 1.73978 0.00000 0.00000 0.00000 0.00000 1.73977 A18 1.63574 0.00000 0.00000 0.00002 0.00002 1.63575 A19 1.91050 0.00000 0.00000 0.00000 0.00000 1.91049 A20 1.87874 0.00000 0.00000 0.00000 0.00000 1.87875 A21 1.96740 0.00000 0.00000 0.00000 0.00000 1.96740 A22 1.84455 0.00000 0.00000 0.00000 0.00000 1.84455 A23 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A24 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A25 2.15495 0.00000 0.00000 -0.00002 -0.00002 2.15492 A26 1.96740 0.00000 0.00000 0.00000 0.00000 1.96740 A27 1.87874 0.00000 0.00000 0.00000 0.00000 1.87875 A28 1.91050 0.00000 0.00000 0.00000 0.00000 1.91049 A29 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A30 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A31 1.84455 0.00000 0.00000 0.00000 0.00000 1.84455 A32 2.15494 0.00000 0.00000 -0.00002 -0.00002 2.15492 A33 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A34 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A35 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A36 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A37 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A38 1.87364 0.00000 0.00000 -0.00001 -0.00001 1.87364 A39 1.86448 0.00000 0.00000 0.00000 0.00000 1.86448 A40 1.54414 0.00000 0.00000 -0.00002 -0.00002 1.54412 A41 1.86389 0.00000 0.00000 0.00004 0.00004 1.86393 A42 2.21610 0.00000 0.00000 0.00001 0.00001 2.21611 A43 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A44 1.99798 0.00000 0.00000 -0.00001 -0.00001 1.99797 A45 1.86448 0.00000 0.00000 0.00000 0.00000 1.86448 A46 1.54414 0.00000 0.00000 -0.00002 -0.00002 1.54412 A47 1.86389 0.00000 0.00000 0.00004 0.00004 1.86393 A48 2.21610 0.00000 0.00000 0.00000 0.00000 2.21611 A49 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A50 1.99798 0.00000 0.00000 -0.00001 -0.00001 1.99797 A51 1.05837 0.00000 0.00000 0.00003 0.00003 1.05840 A52 1.82257 0.00000 0.00000 0.00009 0.00009 1.82266 A53 1.82257 0.00000 0.00000 0.00009 0.00009 1.82266 A54 1.86597 0.00000 0.00000 -0.00001 -0.00001 1.86596 A55 1.86597 0.00000 0.00000 -0.00001 -0.00001 1.86596 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90138 0.00000 0.00000 -0.00001 -0.00001 -2.90138 D3 2.90138 0.00000 0.00000 0.00001 0.00001 2.90138 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.09627 0.00000 0.00000 0.00001 0.00001 -0.09626 D6 -2.78016 0.00000 0.00000 0.00000 0.00000 -2.78016 D7 1.76257 0.00000 0.00000 0.00000 0.00000 1.76256 D8 -2.99651 0.00000 0.00000 0.00000 0.00000 -2.99651 D9 0.60278 0.00000 0.00000 0.00000 0.00000 0.60278 D10 -1.13767 0.00000 0.00000 -0.00001 -0.00001 -1.13768 D11 2.99651 0.00000 0.00000 0.00000 0.00000 2.99651 D12 -0.60278 0.00000 0.00000 0.00000 0.00000 -0.60278 D13 1.13767 0.00000 0.00000 0.00001 0.00001 1.13768 D14 0.09627 0.00000 0.00000 -0.00001 -0.00001 0.09626 D15 2.78017 0.00000 0.00000 -0.00001 -0.00001 2.78016 D16 -1.76257 0.00000 0.00000 0.00001 0.00001 -1.76256 D17 -0.57097 0.00000 0.00000 0.00000 0.00000 -0.57097 D18 1.53420 0.00000 0.00000 0.00001 0.00001 1.53421 D19 -2.75213 0.00000 0.00000 0.00001 0.00001 -2.75212 D20 3.01251 0.00000 0.00000 0.00000 0.00000 3.01251 D21 -1.16550 0.00000 0.00000 0.00000 0.00000 -1.16550 D22 0.83136 0.00000 0.00000 0.00001 0.00001 0.83136 D23 1.22203 0.00000 0.00000 -0.00001 -0.00001 1.22203 D24 -2.95598 0.00000 0.00000 0.00000 0.00000 -2.95598 D25 -0.95912 0.00000 0.00000 0.00000 0.00000 -0.95912 D26 0.98594 0.00000 0.00000 0.00000 0.00000 0.98594 D27 -1.25424 0.00000 0.00000 0.00001 0.00001 -1.25424 D28 3.01933 0.00000 0.00000 0.00002 0.00002 3.01935 D29 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D30 0.87290 0.00000 0.00000 0.00001 0.00001 0.87291 D31 -1.13671 0.00000 0.00000 0.00002 0.00002 -1.13669 D32 -1.13284 0.00000 0.00000 0.00001 0.00001 -1.13283 D33 2.91016 0.00000 0.00000 0.00001 0.00001 2.91017 D34 0.90055 0.00000 0.00000 0.00002 0.00002 0.90057 D35 2.75212 0.00000 0.00000 0.00000 0.00000 2.75212 D36 -1.53421 0.00000 0.00000 0.00000 0.00000 -1.53421 D37 0.57096 0.00000 0.00000 0.00000 0.00000 0.57097 D38 -0.83136 0.00000 0.00000 0.00000 0.00000 -0.83136 D39 1.16550 0.00000 0.00000 0.00000 0.00000 1.16550 D40 -3.01251 0.00000 0.00000 0.00000 0.00000 -3.01251 D41 0.95912 0.00000 0.00000 0.00000 0.00000 0.95912 D42 2.95598 0.00000 0.00000 0.00000 0.00000 2.95598 D43 -1.22203 0.00000 0.00000 0.00001 0.00001 -1.22203 D44 -0.98594 0.00000 0.00000 -0.00001 -0.00001 -0.98594 D45 1.25425 0.00000 0.00000 -0.00001 -0.00001 1.25424 D46 -3.01933 0.00000 0.00000 -0.00002 -0.00002 -3.01935 D47 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D48 -0.87290 0.00000 0.00000 -0.00001 -0.00001 -0.87291 D49 1.13671 0.00000 0.00000 -0.00002 -0.00002 1.13669 D50 1.13284 0.00000 0.00000 -0.00001 -0.00001 1.13283 D51 -2.91016 0.00000 0.00000 -0.00001 -0.00001 -2.91017 D52 -0.90055 0.00000 0.00000 -0.00002 -0.00002 -0.90057 D53 -1.77477 0.00000 0.00000 0.00003 0.00003 -1.77474 D54 2.48964 0.00000 0.00000 0.00003 0.00003 2.48967 D55 0.41670 0.00000 0.00000 0.00003 0.00003 0.41673 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.08850 0.00000 0.00000 -0.00001 -0.00001 -2.08850 D58 2.15971 0.00000 0.00000 -0.00001 -0.00001 2.15970 D59 -2.15971 0.00000 0.00000 0.00000 0.00000 -2.15970 D60 2.03498 0.00000 0.00000 0.00000 0.00000 2.03498 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 -2.03497 0.00000 0.00000 0.00000 0.00000 -2.03498 D65 -0.45077 0.00000 0.00000 -0.00003 -0.00003 -0.45080 D66 1.27104 0.00000 0.00000 0.00003 0.00003 1.27107 D67 1.77477 0.00000 0.00000 -0.00002 -0.00002 1.77474 D68 -0.41671 0.00000 0.00000 -0.00002 -0.00002 -0.41673 D69 -2.48965 0.00000 0.00000 -0.00002 -0.00002 -2.48967 D70 0.45077 0.00000 0.00000 0.00003 0.00003 0.45080 D71 -1.27104 0.00000 0.00000 -0.00004 -0.00004 -1.27107 D72 2.59326 0.00000 0.00000 -0.00003 -0.00003 2.59323 D73 -2.59326 0.00000 0.00000 0.00003 0.00003 -2.59323 D74 -1.57745 0.00000 0.00000 -0.00003 -0.00003 -1.57748 D75 -0.48078 0.00000 0.00000 0.00003 0.00003 -0.48075 D76 0.48078 0.00000 0.00000 -0.00003 -0.00003 0.48075 D77 1.57745 0.00000 0.00000 0.00003 0.00003 1.57748 D78 -2.24127 0.00000 0.00000 -0.00013 -0.00013 -2.24141 D79 1.92778 0.00000 0.00000 -0.00014 -0.00014 1.92764 D80 -0.15782 0.00000 0.00000 -0.00014 -0.00014 -0.15796 D81 2.24127 0.00000 0.00000 0.00014 0.00014 2.24141 D82 -1.92778 0.00000 0.00000 0.00014 0.00014 -1.92764 D83 0.15782 0.00000 0.00000 0.00014 0.00014 0.15796 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 -1.76483 0.00000 0.00000 0.00003 0.00003 -1.76480 D86 2.00781 0.00000 0.00000 0.00004 0.00004 2.00786 D87 1.76484 0.00000 0.00000 -0.00003 -0.00003 1.76480 D88 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D89 -2.51053 0.00000 0.00000 0.00001 0.00001 -2.51052 D90 -2.00782 0.00000 0.00000 -0.00004 -0.00004 -2.00786 D91 2.51054 0.00000 0.00000 -0.00001 -0.00001 2.51052 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 -1.90958 0.00000 0.00000 0.00007 0.00007 -1.90951 D94 0.09861 0.00000 0.00000 0.00009 0.00009 0.09870 D95 2.69581 0.00000 0.00000 0.00008 0.00008 2.69589 D96 1.90958 0.00000 0.00000 -0.00007 -0.00007 1.90951 D97 -0.09861 0.00000 0.00000 -0.00009 -0.00009 -0.09870 D98 -2.69581 0.00000 0.00000 -0.00008 -0.00008 -2.69589 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-2.845300D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4069 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3869 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0875 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3869 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0884 -DE/DX = 0.0 ! ! R7 R(5,12) 1.5149 -DE/DX = 0.0 ! ! R8 R(5,16) 2.3117 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5149 -DE/DX = 0.0 ! ! R11 R(7,17) 2.3117 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0948 -DE/DX = 0.0 ! ! R13 R(9,11) 1.098 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,21) 2.3447 -DE/DX = 0.0 ! ! R16 R(12,13) 1.098 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0948 -DE/DX = 0.0 ! ! R18 R(14,21) 2.3447 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0982 -DE/DX = 0.0 ! ! R20 R(15,21) 1.099 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4248 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4248 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3897 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0768 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0768 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8174 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2746 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.4437 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.8174 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.4437 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.2746 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.1838 -DE/DX = 0.0 ! ! A8 A(1,5,12) 120.2101 -DE/DX = 0.0 ! ! A9 A(1,5,16) 99.0557 -DE/DX = 0.0 ! ! A10 A(6,5,12) 115.5612 -DE/DX = 0.0 ! ! A11 A(6,5,16) 99.6819 -DE/DX = 0.0 ! ! A12 A(12,5,16) 93.721 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.1838 -DE/DX = 0.0 ! ! A14 A(3,7,9) 120.2102 -DE/DX = 0.0 ! ! A15 A(3,7,17) 99.0556 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.5612 -DE/DX = 0.0 ! ! A17 A(8,7,17) 99.682 -DE/DX = 0.0 ! ! A18 A(9,7,17) 93.7208 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.4633 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.6441 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.724 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6847 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6999 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.3043 -DE/DX = 0.0 ! ! A25 A(9,10,21) 123.4693 -DE/DX = 0.0 ! ! A26 A(5,12,9) 112.724 -DE/DX = 0.0 ! ! A27 A(5,12,13) 107.6441 -DE/DX = 0.0 ! ! A28 A(5,12,14) 109.4633 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.3043 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6999 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6847 -DE/DX = 0.0 ! ! A32 A(12,14,21) 123.4692 -DE/DX = 0.0 ! ! A33 A(18,15,21) 109.9884 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8304 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8304 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.9 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.9 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3518 -DE/DX = 0.0 ! ! A39 A(5,16,17) 106.8267 -DE/DX = 0.0 ! ! A40 A(5,16,19) 88.4729 -DE/DX = 0.0 ! ! A41 A(5,16,22) 106.7929 -DE/DX = 0.0 ! ! A42 A(17,16,19) 126.9733 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9845 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.4755 -DE/DX = 0.0 ! ! A45 A(7,17,16) 106.8266 -DE/DX = 0.0 ! ! A46 A(7,17,20) 88.4727 -DE/DX = 0.0 ! ! A47 A(7,17,23) 106.7929 -DE/DX = 0.0 ! ! A48 A(16,17,20) 126.9734 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9845 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.4756 -DE/DX = 0.0 ! ! A51 A(10,21,14) 60.6402 -DE/DX = 0.0 ! ! A52 A(10,21,15) 104.4255 -DE/DX = 0.0 ! ! A53 A(14,21,15) 104.4255 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.9123 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.9123 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -166.2366 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 166.2366 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -5.516 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -159.2917 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) 100.9877 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -171.6877 -DE/DX = 0.0 ! ! D9 D(3,1,5,12) 34.5367 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) -65.184 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 171.6875 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) -34.5365 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 65.1838 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) 5.5158 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) 159.2918 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -100.9879 -DE/DX = 0.0 ! ! D17 D(1,5,12,9) -32.7142 -DE/DX = 0.0 ! ! D18 D(1,5,12,13) 87.9034 -DE/DX = 0.0 ! ! D19 D(1,5,12,14) -157.6852 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) 172.6043 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) -66.7781 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) 47.6333 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) 70.0172 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) -169.3652 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) -54.9537 -DE/DX = 0.0 ! ! D26 D(1,5,16,17) 56.4902 -DE/DX = 0.0 ! ! D27 D(1,5,16,19) -71.8629 -DE/DX = 0.0 ! ! D28 D(1,5,16,22) 172.9947 -DE/DX = 0.0 ! ! D29 D(6,5,16,17) 178.3668 -DE/DX = 0.0 ! ! D30 D(6,5,16,19) 50.0138 -DE/DX = 0.0 ! ! D31 D(6,5,16,22) -65.1286 -DE/DX = 0.0 ! ! D32 D(12,5,16,17) -64.9068 -DE/DX = 0.0 ! ! D33 D(12,5,16,19) 166.7401 -DE/DX = 0.0 ! ! D34 D(12,5,16,22) 51.5977 -DE/DX = 0.0 ! ! D35 D(3,7,9,10) 157.6848 -DE/DX = 0.0 ! ! D36 D(3,7,9,11) -87.9037 -DE/DX = 0.0 ! ! D37 D(3,7,9,12) 32.7139 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -47.6334 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 66.778 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -172.6044 -DE/DX = 0.0 ! ! D41 D(17,7,9,10) 54.9536 -DE/DX = 0.0 ! ! D42 D(17,7,9,11) 169.3651 -DE/DX = 0.0 ! ! D43 D(17,7,9,12) -70.0173 -DE/DX = 0.0 ! ! D44 D(3,7,17,16) -56.4901 -DE/DX = 0.0 ! ! D45 D(3,7,17,20) 71.863 -DE/DX = 0.0 ! ! D46 D(3,7,17,23) -172.9947 -DE/DX = 0.0 ! ! D47 D(8,7,17,16) -178.3668 -DE/DX = 0.0 ! ! D48 D(8,7,17,20) -50.0137 -DE/DX = 0.0 ! ! D49 D(8,7,17,23) 65.1287 -DE/DX = 0.0 ! ! D50 D(9,7,17,16) 64.9069 -DE/DX = 0.0 ! ! D51 D(9,7,17,20) -166.74 -DE/DX = 0.0 ! ! D52 D(9,7,17,23) -51.5977 -DE/DX = 0.0 ! ! D53 D(7,9,10,21) -101.687 -DE/DX = 0.0 ! ! D54 D(11,9,10,21) 142.6459 -DE/DX = 0.0 ! ! D55 D(12,9,10,21) 23.8752 -DE/DX = 0.0 ! ! D56 D(7,9,12,5) 0.0002 -DE/DX = 0.0 ! ! D57 D(7,9,12,13) -119.662 -DE/DX = 0.0 ! ! D58 D(7,9,12,14) 123.7425 -DE/DX = 0.0 ! ! D59 D(10,9,12,5) -123.742 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.5958 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0002 -DE/DX = 0.0 ! ! D62 D(11,9,12,5) 119.6625 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0003 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.5953 -DE/DX = 0.0 ! ! D65 D(9,10,21,14) -25.8269 -DE/DX = 0.0 ! ! D66 D(9,10,21,15) 72.8252 -DE/DX = 0.0 ! ! D67 D(5,12,14,21) 101.6867 -DE/DX = 0.0 ! ! D68 D(9,12,14,21) -23.8756 -DE/DX = 0.0 ! ! D69 D(13,12,14,21) -142.6462 -DE/DX = 0.0 ! ! D70 D(12,14,21,10) 25.8271 -DE/DX = 0.0 ! ! D71 D(12,14,21,15) -72.825 -DE/DX = 0.0 ! ! D72 D(18,15,21,10) 148.5829 -DE/DX = 0.0 ! ! D73 D(18,15,21,14) -148.5829 -DE/DX = 0.0 ! ! D74 D(22,15,21,10) -90.381 -DE/DX = 0.0 ! ! D75 D(22,15,21,14) -27.5467 -DE/DX = 0.0 ! ! D76 D(23,15,21,10) 27.5468 -DE/DX = 0.0 ! ! D77 D(23,15,21,14) 90.381 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -128.4155 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 110.4535 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) -9.0424 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 128.4155 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -110.4535 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) 9.0424 -DE/DX = 0.0 ! ! D84 D(5,16,17,7) 0.0 -DE/DX = 0.0 ! ! D85 D(5,16,17,20) -101.1174 -DE/DX = 0.0 ! ! D86 D(5,16,17,23) 115.0393 -DE/DX = 0.0 ! ! D87 D(19,16,17,7) 101.1176 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0003 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) -143.843 -DE/DX = 0.0 ! ! D90 D(22,16,17,7) -115.0394 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) 143.8432 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) -0.0001 -DE/DX = 0.0 ! ! D93 D(5,16,22,15) -109.4111 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) 5.6501 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) 154.4586 -DE/DX = 0.0 ! ! D96 D(7,17,23,15) 109.4111 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) -5.65 -DE/DX = 0.0 ! ! D98 D(20,17,23,15) -154.4588 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749625 -0.353726 0.000358 2 1 0 -1.291326 -0.894519 -0.772153 3 6 0 -0.749645 1.053153 0.000291 4 1 0 -1.291362 1.593858 -0.772271 5 6 0 0.167989 -1.014263 0.803638 6 1 0 0.272644 -2.093797 0.712714 7 6 0 0.167948 1.713794 0.803508 8 1 0 0.272574 2.793323 0.712481 9 6 0 0.569893 1.128682 2.141759 10 1 0 1.542562 1.533520 2.439571 11 1 0 -0.144971 1.491676 2.891893 12 6 0 0.569913 -0.429012 2.141834 13 1 0 -0.144945 -0.791952 2.891999 14 1 0 1.542591 -0.833796 2.439688 15 6 0 3.760878 0.349827 1.148408 16 6 0 2.116892 -0.345105 -0.244194 17 6 0 2.116876 1.044583 -0.244262 18 1 0 4.844876 0.349832 0.972547 19 1 0 1.863277 -0.992790 -1.066213 20 1 0 1.863242 1.692185 -1.066341 21 1 0 3.555445 0.349877 2.228052 22 8 0 3.172972 -0.798173 0.542907 23 8 0 3.172944 1.497754 0.542796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087506 0.000000 3 C 1.406879 2.164143 0.000000 4 H 2.164143 2.488376 1.087506 0.000000 5 C 1.386932 2.151058 2.400339 3.378680 0.000000 6 H 2.140171 2.467610 3.384659 4.272013 1.088400 7 C 2.400339 3.378681 1.386932 2.151058 2.728057 8 H 3.384660 4.272013 2.140171 2.467610 3.810112 9 C 2.919633 4.006040 2.516499 3.488872 2.558185 10 H 3.842600 4.923562 3.381575 4.283770 3.325196 11 H 3.483114 4.520319 2.986518 3.840670 3.276962 12 C 2.516499 3.488871 2.919632 4.006039 1.514870 13 H 2.986514 3.840666 3.483109 4.520313 2.123347 14 H 3.381576 4.283771 3.842601 4.923563 2.144473 15 C 4.707190 5.546324 4.707192 5.546327 3.858557 16 C 2.876943 3.492355 3.198739 3.956594 2.311698 17 C 3.198739 3.956592 2.876946 3.492360 3.022433 18 H 5.721764 6.499642 5.721766 6.499646 4.874685 19 H 2.893654 3.169802 3.485782 4.090097 2.524046 20 H 3.485781 4.090095 2.893656 3.169806 3.700752 21 H 4.898091 5.834460 4.898092 5.834462 3.919782 22 O 3.984803 4.654956 4.371357 5.232760 3.024004 23 O 4.371356 5.232758 3.984806 4.654960 3.925305 6 7 8 9 10 6 H 0.000000 7 C 3.810113 0.000000 8 H 4.887120 1.088400 0.000000 9 C 3.537640 1.514870 2.214106 0.000000 10 H 4.213331 2.144472 2.486526 1.094838 0.000000 11 H 4.216496 2.123348 2.572638 1.097951 1.747602 12 C 2.214106 2.558184 3.537641 1.557693 2.210481 13 H 2.572638 3.276959 4.216494 2.182358 2.908641 14 H 2.486526 3.325199 4.213334 2.210481 2.367317 15 C 4.281227 3.858563 4.281235 3.431581 2.826510 16 C 2.715668 3.022437 3.763836 3.202815 3.325911 17 C 3.763831 2.311706 2.715676 2.844877 2.787804 18 H 5.190774 4.874692 5.190783 4.499904 3.802441 19 H 2.628101 3.700756 4.475348 4.057656 4.333085 20 H 4.475344 2.524050 2.628106 3.504597 3.524122 21 H 4.364009 3.919787 4.364015 3.086665 2.344664 22 O 3.181097 3.925310 4.619514 3.611803 3.419410 23 O 4.619508 3.024011 3.181106 3.077137 2.501435 11 12 13 14 15 11 H 0.000000 12 C 2.182358 0.000000 13 H 2.283628 1.097951 0.000000 14 H 2.908638 1.094838 1.747603 0.000000 15 C 4.427100 3.431580 4.427101 2.826511 0.000000 16 C 4.280751 2.844875 3.892466 2.787807 2.263837 17 C 3.892468 3.202815 4.280751 3.325913 2.263837 18 H 5.466833 4.499903 5.466834 3.802441 1.098170 19 H 5.086476 3.504597 4.443055 3.524126 3.210616 20 H 4.443056 4.057655 5.086473 4.333087 3.210617 21 H 3.929054 3.086664 3.929056 2.344664 1.099015 22 O 4.665822 3.077135 4.065322 2.501438 1.424840 23 O 4.065323 3.611802 4.665822 3.419412 1.424840 16 17 18 19 20 16 C 0.000000 17 C 1.389688 0.000000 18 H 3.066805 3.066804 0.000000 19 H 1.076816 2.211517 3.853454 0.000000 20 H 2.211518 1.076816 3.853455 2.684975 0.000000 21 H 2.943540 2.943540 1.799701 3.939336 3.939336 22 O 1.392876 2.265110 2.073106 2.083853 3.241443 23 O 2.265111 1.392876 2.073106 3.241442 2.083853 21 22 23 21 H 0.000000 22 O 2.074612 0.000000 23 O 2.074612 2.295927 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 2.110336 0.703444 -0.723057 2 1 0 2.653330 1.244196 -1.494689 3 6 0 2.110339 -0.703435 -0.723060 4 1 0 2.653336 -1.244181 -1.494695 5 6 0 1.191394 1.364028 0.078663 6 1 0 1.086904 2.443560 -0.012484 7 6 0 1.191402 -1.364029 0.078657 8 1 0 1.086915 -2.443560 -0.012497 9 6 0 0.787235 -0.778851 1.416210 10 1 0 -0.185933 -1.183665 1.712419 11 1 0 1.500844 -1.141820 2.167550 12 6 0 0.787234 0.778842 1.416214 13 1 0 1.500846 1.141808 2.167553 14 1 0 -0.185934 1.183652 1.712430 15 6 0 -2.402081 -0.000002 0.417509 16 6 0 -0.755769 0.694847 -0.972384 17 6 0 -0.755770 -0.694841 -0.972389 18 1 0 -3.485784 -0.000002 0.239843 19 1 0 -0.500777 1.342492 -1.794009 20 1 0 -0.500775 -1.342483 -1.794016 21 1 0 -2.198447 -0.000006 1.497493 22 8 0 -1.813153 1.147963 -0.187064 23 8 0 -1.813153 -1.147964 -0.187071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116054 1.0147346 0.9502969 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44091 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37336 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12094 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19698 Alpha virt. eigenvalues -- 0.20331 0.22862 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50603 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54458 0.54648 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60773 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73551 0.74799 Alpha virt. eigenvalues -- 0.76530 0.78405 0.78729 0.79540 0.81923 Alpha virt. eigenvalues -- 0.83519 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90080 0.91502 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99477 1.00113 1.01423 Alpha virt. eigenvalues -- 1.01443 1.07572 1.08804 1.09965 1.13572 Alpha virt. eigenvalues -- 1.13781 1.17554 1.19388 1.23495 1.25414 Alpha virt. eigenvalues -- 1.32782 1.33255 1.35518 1.37544 1.37717 Alpha virt. eigenvalues -- 1.39083 1.42798 1.45750 1.46390 1.53865 Alpha virt. eigenvalues -- 1.58276 1.62006 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71891 1.72681 1.75094 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86687 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93106 1.93643 1.93851 1.94832 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04341 2.05465 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09077 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26459 2.27528 2.29605 Alpha virt. eigenvalues -- 2.30062 2.32924 2.33014 2.35664 2.37027 Alpha virt. eigenvalues -- 2.39162 2.42145 2.43429 2.44435 2.44811 Alpha virt. eigenvalues -- 2.45640 2.48158 2.48245 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54171 2.55562 2.58450 2.59446 2.60120 Alpha virt. eigenvalues -- 2.60716 2.63136 2.63888 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73447 2.75381 2.77409 2.77855 2.81132 Alpha virt. eigenvalues -- 2.82602 2.85034 2.85782 2.89834 2.93318 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04670 3.07410 3.11397 Alpha virt. eigenvalues -- 3.24276 3.24911 3.26567 3.26794 3.27987 Alpha virt. eigenvalues -- 3.32658 3.36977 3.40039 3.43032 3.47483 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75671 4.05928 4.18899 Alpha virt. eigenvalues -- 4.21726 4.35459 4.41708 4.49211 4.52876 Alpha virt. eigenvalues -- 4.57797 4.65497 4.82765 5.03833 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 1 1 C 1S -0.00002 0.00001 -0.00002 -0.00009 -0.00005 2 2S -0.00010 0.00007 -0.00006 -0.00011 -0.00008 3 2PX 0.00001 0.00000 0.00002 0.00006 0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 -0.00001 5 2PZ 0.00001 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00106 -0.00057 0.00015 0.00049 -0.00095 7 3PX -0.00044 0.00020 -0.00024 0.00000 0.00049 8 3PY -0.00024 -0.00012 -0.00028 0.00021 0.00030 9 3PZ 0.00027 -0.00007 0.00019 -0.00005 -0.00053 10 4XX -0.00001 0.00001 -0.00001 -0.00007 -0.00004 11 4YY -0.00001 0.00001 -0.00003 -0.00006 -0.00006 12 4ZZ -0.00003 0.00003 -0.00003 -0.00008 -0.00006 13 4XY 0.00000 0.00001 0.00001 -0.00003 -0.00002 14 4XZ -0.00002 0.00001 -0.00001 0.00001 0.00000 15 4YZ 0.00001 0.00000 0.00000 0.00006 0.00007 16 2 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00001 17 2S 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0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 4YY 0.00287 207 4ZZ -0.00009 0.00079 208 4XY 0.00000 0.00000 0.00161 209 4XZ 0.00000 0.00000 0.00000 0.00047 210 4YZ 0.00000 0.00000 0.00000 0.00000 0.00153 211 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 3S -0.00027 0.00002 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PY 0.00004 -0.00005 0.00000 0.00000 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 220 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 221 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 222 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 23 O 1S 2.07571 212 2S -0.04156 0.50225 213 2PX 0.00000 0.00000 0.64754 214 2PY 0.00000 0.00000 0.00000 0.66547 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.71581 216 3S -0.04135 0.45531 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 0.20456 0.00000 0.00000 218 3PY 0.00000 0.00000 0.00000 0.21247 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 0.23301 220 4XX -0.00050 -0.00175 0.00000 0.00000 0.00000 221 4YY -0.00042 -0.00482 0.00000 0.00000 0.00000 222 4ZZ -0.00046 -0.00318 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 217 218 219 220 216 3S 0.76183 217 3PX 0.00000 0.26769 218 3PY 0.00000 0.00000 0.27136 219 3PZ 0.00000 0.00000 0.00000 0.31039 220 4XX -0.00309 0.00000 0.00000 0.00000 0.00104 221 4YY -0.01274 0.00000 0.00000 0.00000 -0.00012 222 4ZZ -0.00466 0.00000 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 222 223 224 225 221 4YY 0.00287 222 4ZZ -0.00009 0.00079 223 4XY 0.00000 0.00000 0.00161 224 4XZ 0.00000 0.00000 0.00000 0.00047 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00153 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70686 3 2PX 0.64842 4 2PY 0.74715 5 2PZ 0.68007 6 3S 0.49462 7 3PX 0.31231 8 3PY 0.19410 9 3PZ 0.29450 10 4XX -0.01448 11 4YY -0.00121 12 4ZZ -0.01163 13 4XY 0.00853 14 4XZ 0.00465 15 4YZ 0.00943 16 2 H 1S 0.53781 17 2S 0.37695 18 3PX 0.00400 19 3PY 0.00352 20 3PZ 0.00548 21 3 C 1S 1.99196 22 2S 0.70686 23 2PX 0.64842 24 2PY 0.74715 25 2PZ 0.68007 26 3S 0.49462 27 3PX 0.31231 28 3PY 0.19410 29 3PZ 0.29450 30 4XX -0.01448 31 4YY -0.00121 32 4ZZ -0.01163 33 4XY 0.00853 34 4XZ 0.00465 35 4YZ 0.00943 36 4 H 1S 0.53781 37 2S 0.37695 38 3PX 0.00400 39 3PY 0.00352 40 3PZ 0.00548 41 5 C 1S 1.99270 42 2S 0.70447 43 2PX 0.61290 44 2PY 0.72137 45 2PZ 0.68174 46 3S 0.60236 47 3PX 0.32122 48 3PY 0.23182 49 3PZ 0.25506 50 4XX -0.01531 51 4YY -0.00188 52 4ZZ -0.00541 53 4XY 0.00405 54 4XZ 0.00669 55 4YZ 0.00647 56 6 H 1S 0.53825 57 2S 0.36912 58 3PX 0.00261 59 3PY 0.00787 60 3PZ 0.00230 61 7 C 1S 1.99270 62 2S 0.70447 63 2PX 0.61290 64 2PY 0.72137 65 2PZ 0.68174 66 3S 0.60236 67 3PX 0.32122 68 3PY 0.23182 69 3PZ 0.25506 70 4XX -0.01531 71 4YY -0.00188 72 4ZZ -0.00541 73 4XY 0.00405 74 4XZ 0.00669 75 4YZ 0.00647 76 8 H 1S 0.53825 77 2S 0.36912 78 3PX 0.00261 79 3PY 0.00787 80 3PZ 0.00230 81 9 C 1S 1.99229 82 2S 0.68594 83 2PX 0.72128 84 2PY 0.68397 85 2PZ 0.69442 86 3S 0.57700 87 3PX 0.31307 88 3PY 0.25479 89 3PZ 0.26659 90 4XX -0.00909 91 4YY -0.00422 92 4ZZ -0.00640 93 4XY 0.00657 94 4XZ 0.00885 95 4YZ 0.00725 96 10 H 1S 0.53585 97 2S 0.34827 98 3PX 0.00651 99 3PY 0.00291 100 3PZ 0.00270 101 11 H 1S 0.53368 102 2S 0.34967 103 3PX 0.00455 104 3PY 0.00279 105 3PZ 0.00473 106 12 C 1S 1.99229 107 2S 0.68594 108 2PX 0.72128 109 2PY 0.68397 110 2PZ 0.69442 111 3S 0.57700 112 3PX 0.31307 113 3PY 0.25479 114 3PZ 0.26659 115 4XX -0.00909 116 4YY -0.00422 117 4ZZ -0.00640 118 4XY 0.00657 119 4XZ 0.00885 120 4YZ 0.00725 121 13 H 1S 0.53368 122 2S 0.34967 123 3PX 0.00455 124 3PY 0.00279 125 3PZ 0.00473 126 14 H 1S 0.53585 127 2S 0.34827 128 3PX 0.00651 129 3PY 0.00291 130 3PZ 0.00270 131 15 C 1S 1.99198 132 2S 0.71728 133 2PX 0.72539 134 2PY 0.52979 135 2PZ 0.72030 136 3S 0.42460 137 3PX 0.22912 138 3PY 0.09159 139 3PZ 0.22090 140 4XX 0.00128 141 4YY 0.00328 142 4ZZ 0.00110 143 4XY 0.01768 144 4XZ 0.00682 145 4YZ 0.01931 146 16 C 1S 1.99225 147 2S 0.70624 148 2PX 0.59265 149 2PY 0.75502 150 2PZ 0.65111 151 3S 0.48419 152 3PX 0.24702 153 3PY 0.16556 154 3PZ 0.26045 155 4XX -0.00806 156 4YY 0.00068 157 4ZZ -0.00738 158 4XY 0.01101 159 4XZ 0.01078 160 4YZ 0.01312 161 17 C 1S 1.99225 162 2S 0.70624 163 2PX 0.59265 164 2PY 0.75502 165 2PZ 0.65111 166 3S 0.48419 167 3PX 0.24702 168 3PY 0.16556 169 3PZ 0.26045 170 4XX -0.00806 171 4YY 0.00068 172 4ZZ -0.00738 173 4XY 0.01101 174 4XZ 0.01078 175 4YZ 0.01312 176 18 H 1S 0.54470 177 2S 0.33550 178 3PX 0.00783 179 3PY 0.00102 180 3PZ 0.00199 181 19 H 1S 0.53482 182 2S 0.32639 183 3PX 0.00302 184 3PY 0.00433 185 3PZ 0.00614 186 20 H 1S 0.53482 187 2S 0.32639 188 3PX 0.00302 189 3PY 0.00433 190 3PZ 0.00614 191 21 H 1S 0.54544 192 2S 0.34422 193 3PX 0.00208 194 3PY 0.00122 195 3PZ 0.00765 196 22 O 1S 1.99235 197 2S 0.89798 198 2PX 0.93666 199 2PY 0.96337 200 2PZ 1.01160 201 3S 1.01594 202 3PX 0.52453 203 3PY 0.56227 204 3PZ 0.57283 205 4XX 0.00066 206 4YY -0.00194 207 4ZZ -0.00549 208 4XY 0.00770 209 4XZ 0.00378 210 4YZ 0.00700 211 23 O 1S 1.99235 212 2S 0.89798 213 2PX 0.93666 214 2PY 0.96337 215 2PZ 1.01160 216 3S 1.01594 217 3PX 0.52453 218 3PY 0.56227 219 3PZ 0.57283 220 4XX 0.00066 221 4YY -0.00194 222 4ZZ -0.00549 223 4XY 0.00770 224 4XZ 0.00378 225 4YZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861643 0.376961 0.511651 -0.050025 0.546169 -0.041026 2 H 0.376961 0.655786 -0.050025 -0.007978 -0.050185 -0.008626 3 C 0.511651 -0.050025 4.861641 0.376961 -0.048943 0.007435 4 H -0.050025 -0.007978 0.376961 0.655786 0.005961 -0.000152 5 C 0.546169 -0.050185 -0.048943 0.005961 4.971112 0.372416 6 H -0.041026 -0.008626 0.007435 -0.000152 0.372416 0.644883 7 C -0.048944 0.005961 0.546170 -0.050185 -0.023910 0.000126 8 H 0.007435 -0.000152 -0.041026 -0.008626 0.000126 -0.000005 9 C -0.029566 -0.000095 -0.028127 0.005509 -0.034997 0.005247 10 H 0.001088 0.000018 0.003712 -0.000209 0.001531 -0.000161 11 H 0.001736 -0.000001 -0.006030 -0.000043 0.002437 -0.000120 12 C -0.028127 0.005509 -0.029566 -0.000095 0.372360 -0.049689 13 H -0.006030 -0.000043 0.001736 -0.000001 -0.039893 -0.000942 14 H 0.003712 -0.000209 0.001088 0.000018 -0.033730 -0.001263 15 C -0.000122 0.000000 -0.000122 0.000000 0.000223 -0.000030 16 C -0.017742 0.000521 -0.022321 -0.000046 0.112291 -0.008886 17 C -0.022321 -0.000046 -0.017741 0.000521 -0.007049 0.001179 18 H 0.000006 0.000000 0.000006 0.000000 -0.000072 0.000000 19 H -0.004305 0.000358 0.002088 0.000019 -0.018275 -0.000750 20 H 0.002088 0.000019 -0.004305 0.000358 0.001023 -0.000035 21 H -0.000063 0.000000 -0.000063 0.000000 0.000702 0.000012 22 O 0.000583 -0.000015 0.000486 0.000001 -0.010667 0.000538 23 O 0.000486 0.000001 0.000583 -0.000015 -0.000381 -0.000013 7 8 9 10 11 12 1 C -0.048944 0.007435 -0.029566 0.001088 0.001736 -0.028127 2 H 0.005961 -0.000152 -0.000095 0.000018 -0.000001 0.005509 3 C 0.546170 -0.041026 -0.028127 0.003712 -0.006030 -0.029566 4 H -0.050185 -0.008626 0.005509 -0.000209 -0.000043 -0.000095 5 C -0.023910 0.000126 -0.034997 0.001531 0.002437 0.372360 6 H 0.000126 -0.000005 0.005247 -0.000161 -0.000120 -0.049689 7 C 4.971112 0.372416 0.372360 -0.033731 -0.039893 -0.034997 8 H 0.372416 0.644883 -0.049689 -0.001263 -0.000942 0.005247 9 C 0.372360 -0.049689 4.950584 0.362159 0.385657 0.338143 10 H -0.033731 -0.001263 0.362159 0.642329 -0.042528 -0.028221 11 H -0.039893 -0.000942 0.385657 -0.042528 0.636239 -0.033941 12 C -0.034997 0.005247 0.338143 -0.028221 -0.033941 4.950584 13 H 0.002437 -0.000120 -0.033941 0.004604 -0.014117 0.385657 14 H 0.001531 -0.000161 -0.028221 -0.013679 0.004604 0.362160 15 C 0.000223 -0.000030 -0.000351 -0.000769 -0.000020 -0.000351 16 C -0.007049 0.001179 -0.014404 0.000517 0.000382 -0.004406 17 C 0.112290 -0.008886 -0.004406 -0.010787 0.001980 -0.014404 18 H -0.000072 0.000000 0.000060 0.000254 -0.000002 0.000060 19 H 0.001023 -0.000035 0.000296 -0.000050 0.000004 0.000394 20 H -0.018275 -0.000750 0.000394 0.000553 -0.000067 0.000296 21 H 0.000702 0.000012 0.000442 -0.002381 0.000089 0.000442 22 O -0.000381 -0.000013 0.000395 0.000136 -0.000028 -0.005146 23 O -0.010667 0.000538 -0.005146 0.013111 0.000032 0.000395 13 14 15 16 17 18 1 C -0.006030 0.003712 -0.000122 -0.017742 -0.022321 0.000006 2 H -0.000043 -0.000209 0.000000 0.000521 -0.000046 0.000000 3 C 0.001736 0.001088 -0.000122 -0.022321 -0.017741 0.000006 4 H -0.000001 0.000018 0.000000 -0.000046 0.000521 0.000000 5 C -0.039893 -0.033730 0.000223 0.112291 -0.007049 -0.000072 6 H -0.000942 -0.001263 -0.000030 -0.008886 0.001179 0.000000 7 C 0.002437 0.001531 0.000223 -0.007049 0.112290 -0.000072 8 H -0.000120 -0.000161 -0.000030 0.001179 -0.008886 0.000000 9 C -0.033941 -0.028221 -0.000351 -0.014404 -0.004406 0.000060 10 H 0.004604 -0.013679 -0.000769 0.000517 -0.010787 0.000254 11 H -0.014117 0.004604 -0.000020 0.000382 0.001980 -0.000002 12 C 0.385657 0.362160 -0.000351 -0.004406 -0.014404 0.000060 13 H 0.636239 -0.042528 -0.000020 0.001980 0.000382 -0.000002 14 H -0.042528 0.642329 -0.000769 -0.010787 0.000517 0.000254 15 C -0.000020 -0.000769 4.546177 -0.056680 -0.056680 0.376639 16 C 0.001980 -0.010787 -0.056680 4.864822 0.487558 0.003812 17 C 0.000382 0.000517 -0.056680 0.487558 4.864822 0.003812 18 H -0.000002 0.000254 0.376639 0.003812 0.003812 0.650513 19 H -0.000067 0.000553 0.005403 0.393094 -0.041982 0.000072 20 H 0.000004 -0.000050 0.005403 -0.041982 0.393094 0.000072 21 H 0.000089 -0.002381 0.371229 0.004751 0.004751 -0.074248 22 O 0.000032 0.013111 0.255531 0.227813 -0.039772 -0.035061 23 O -0.000028 0.000136 0.255531 -0.039772 0.227814 -0.035061 19 20 21 22 23 1 C -0.004305 0.002088 -0.000063 0.000583 0.000486 2 H 0.000358 0.000019 0.000000 -0.000015 0.000001 3 C 0.002088 -0.004305 -0.000063 0.000486 0.000583 4 H 0.000019 0.000358 0.000000 0.000001 -0.000015 5 C -0.018275 0.001023 0.000702 -0.010667 -0.000381 6 H -0.000750 -0.000035 0.000012 0.000538 -0.000013 7 C 0.001023 -0.018275 0.000702 -0.000381 -0.010667 8 H -0.000035 -0.000750 0.000012 -0.000013 0.000538 9 C 0.000296 0.000394 0.000442 0.000395 -0.005146 10 H -0.000050 0.000553 -0.002381 0.000136 0.013111 11 H 0.000004 -0.000067 0.000089 -0.000028 0.000032 12 C 0.000394 0.000296 0.000442 -0.005146 0.000395 13 H -0.000067 0.000004 0.000089 0.000032 -0.000028 14 H 0.000553 -0.000050 -0.002381 0.013111 0.000136 15 C 0.005403 0.005403 0.371229 0.255531 0.255531 16 C 0.393094 -0.041982 0.004751 0.227813 -0.039772 17 C -0.041982 0.393094 0.004751 -0.039772 0.227814 18 H 0.000072 0.000072 -0.074248 -0.035061 -0.035061 19 H 0.570503 -0.000318 -0.000396 -0.035463 0.002530 20 H -0.000318 0.570502 -0.000396 0.002530 -0.035463 21 H -0.000396 -0.000396 0.698686 -0.050685 -0.050685 22 O -0.035463 0.002530 -0.050685 8.207632 -0.042330 23 O 0.002530 -0.035463 -0.050685 -0.042330 8.207631 Mulliken charges: 1 1 C -0.065287 2 H 0.072239 3 C -0.065287 4 H 0.072239 5 C -0.118248 6 H 0.079862 7 C -0.118248 8 H 0.079861 9 C -0.192302 10 H 0.103767 11 H 0.104572 12 C -0.192302 13 H 0.104572 14 H 0.103767 15 C 0.299587 16 C 0.125354 17 C 0.125354 18 H 0.108958 19 H 0.125304 20 H 0.125304 21 H 0.099390 22 O -0.489228 23 O -0.489228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006952 3 C 0.006952 5 C -0.038386 7 C -0.038386 9 C 0.016037 12 C 0.016037 15 C 0.507935 16 C 0.250658 17 C 0.250658 22 O -0.489228 23 O -0.489228 Electronic spatial extent (au): = 1460.8333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3013 Y= 0.0000 Z= -0.2277 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0164 YY= -66.3015 ZZ= -61.1334 XY= 0.0000 XZ= -2.5794 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5327 YY= -1.8177 ZZ= 3.3504 XY= 0.0000 XZ= -2.5794 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3738 YYY= 0.0000 ZZZ= -4.4620 XYY= 4.5792 XXY= 0.0000 XXZ= 2.4194 XZZ= -4.3618 YZZ= 0.0000 YYZ= -4.5692 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7875 YYYY= -454.4622 ZZZZ= -400.8196 XXXY= 0.0001 XXXZ= -25.0766 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.5730 ZZZY= 0.0001 XXYY= -270.1141 XXZZ= -230.5256 YYZZ= -137.1143 XXYZ= -0.0001 YYXZ= -2.5002 ZZXY= 0.0000 N-N= 6.508677640621D+02 E-N=-2.466749803789D+03 KE= 4.958816448067D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177408 29.026205 2 O -19.177404 29.026392 3 O -10.293249 15.889055 4 O -10.239130 15.881496 5 O -10.238550 15.892767 6 O -10.186750 15.890838 7 O -10.186727 15.884926 8 O -10.180606 15.883419 9 O -10.180430 15.890072 10 O -10.169519 15.876467 11 O -10.169014 15.886374 12 O -1.107421 2.299109 13 O -1.013459 2.787811 14 O -0.829599 1.403785 15 O -0.766032 1.725785 16 O -0.733957 1.479826 17 O -0.728921 1.518942 18 O -0.643854 1.896826 19 O -0.614329 1.758608 20 O -0.603901 1.462025 21 O -0.584605 1.411769 22 O -0.531903 1.336020 23 O -0.511244 1.177393 24 O -0.493637 0.993037 25 O -0.469479 1.355144 26 O -0.446220 1.569119 27 O -0.443177 1.215846 28 O -0.440907 1.502419 29 O -0.405888 1.356197 30 O -0.397287 1.211953 31 O -0.389299 1.709603 32 O -0.383896 1.292475 33 O -0.373362 1.586337 34 O -0.355404 2.366205 35 O -0.349002 1.408424 36 O -0.328273 1.781391 37 O -0.319072 1.470196 38 O -0.316851 1.391177 39 O -0.286388 1.369402 40 O -0.198398 1.279170 41 O -0.186156 1.796817 42 V -0.007622 1.480682 43 V 0.009541 1.671238 44 V 0.083587 0.941431 45 V 0.112348 0.986930 46 V 0.118038 1.786137 47 V 0.120944 1.828598 48 V 0.123105 0.999699 49 V 0.135345 1.073525 50 V 0.143720 1.562913 51 V 0.145462 1.037760 52 V 0.163160 1.617857 53 V 0.171299 1.396901 54 V 0.177260 1.369814 55 V 0.192689 1.270981 56 V 0.196985 2.347202 57 V 0.203313 1.218415 58 V 0.228621 1.305099 59 V 0.235897 1.139604 60 V 0.242040 1.406936 61 V 0.248324 1.431251 62 V 0.303167 1.679665 63 V 0.311638 1.474998 64 V 0.324706 1.763806 65 V 0.368496 2.506175 66 V 0.429409 1.911060 67 V 0.471060 1.799979 68 V 0.475083 1.839857 69 V 0.485079 1.593917 70 V 0.506026 1.998304 71 V 0.520061 2.130065 72 V 0.544543 2.495800 73 V 0.544577 1.918463 74 V 0.546485 1.917696 75 V 0.567827 2.362902 76 V 0.576830 2.179744 77 V 0.603925 2.293851 78 V 0.607729 1.954732 79 V 0.612283 1.906980 80 V 0.631364 2.376041 81 V 0.661821 2.527811 82 V 0.675161 2.540638 83 V 0.703918 2.359753 84 V 0.716057 2.416911 85 V 0.735505 2.508942 86 V 0.747986 2.574641 87 V 0.765301 2.165006 88 V 0.784048 2.361013 89 V 0.787289 2.564264 90 V 0.795395 2.382458 91 V 0.819232 2.476500 92 V 0.835189 2.290485 93 V 0.836254 2.666249 94 V 0.847624 2.529164 95 V 0.860022 2.460665 96 V 0.863664 2.556753 97 V 0.867836 2.411509 98 V 0.872104 2.752445 99 V 0.879191 2.409446 100 V 0.900804 2.602800 101 V 0.915021 2.639578 102 V 0.923421 2.492865 103 V 0.941754 2.594341 104 V 0.994767 2.296255 105 V 1.001131 2.224586 106 V 1.014226 2.834078 107 V 1.014434 2.336996 108 V 1.075717 2.982886 109 V 1.088036 2.552823 110 V 1.099652 2.725421 111 V 1.135723 3.041878 112 V 1.137814 2.581193 113 V 1.175544 2.452611 114 V 1.193881 2.504012 115 V 1.234945 2.356068 116 V 1.254143 2.494527 117 V 1.327823 2.512616 118 V 1.332554 2.666420 119 V 1.355180 2.527599 120 V 1.375440 2.508699 121 V 1.377173 2.450074 122 V 1.390826 2.814587 123 V 1.427977 2.547615 124 V 1.457497 2.581006 125 V 1.463904 2.703843 126 V 1.538645 2.649700 127 V 1.582761 2.718099 128 V 1.620064 2.781973 129 V 1.661303 2.817214 130 V 1.682043 2.687321 131 V 1.701861 2.848349 132 V 1.718915 2.803440 133 V 1.726807 2.920907 134 V 1.750944 3.005863 135 V 1.820244 3.067795 136 V 1.846678 3.167264 137 V 1.857382 3.068206 138 V 1.858561 3.127954 139 V 1.866866 3.032151 140 V 1.892403 3.101628 141 V 1.908245 3.321466 142 V 1.931060 3.281581 143 V 1.936430 3.300027 144 V 1.938507 3.524160 145 V 1.948323 3.218330 146 V 1.949791 3.419780 147 V 1.974652 3.142651 148 V 2.015210 3.249833 149 V 2.016443 3.263084 150 V 2.043411 3.221144 151 V 2.054648 3.464823 152 V 2.056468 3.319762 153 V 2.073531 3.265927 154 V 2.090766 3.273890 155 V 2.131346 3.338090 156 V 2.149402 3.282808 157 V 2.213994 3.412105 158 V 2.258452 3.421599 159 V 2.264586 3.281311 160 V 2.275284 3.505486 161 V 2.296050 3.342511 162 V 2.300622 3.667823 163 V 2.329236 3.562518 164 V 2.330143 3.621885 165 V 2.356637 3.788262 166 V 2.370273 3.507738 167 V 2.391616 3.454370 168 V 2.421451 3.518657 169 V 2.434289 3.755989 170 V 2.444350 3.691724 171 V 2.448110 3.538557 172 V 2.456396 3.674625 173 V 2.481579 3.631228 174 V 2.482453 3.607503 175 V 2.500930 3.544474 176 V 2.535333 3.701420 177 V 2.541713 3.863613 178 V 2.555621 3.714387 179 V 2.584497 3.667454 180 V 2.594463 3.901807 181 V 2.601197 3.852869 182 V 2.607156 3.711804 183 V 2.631362 3.865454 184 V 2.638879 3.980849 185 V 2.700864 3.827979 186 V 2.725908 4.019881 187 V 2.734467 3.883693 188 V 2.753806 4.054121 189 V 2.774090 4.143036 190 V 2.778547 4.123983 191 V 2.811322 4.113074 192 V 2.826024 3.961655 193 V 2.850338 4.178952 194 V 2.857816 4.577925 195 V 2.898343 4.104343 196 V 2.933176 4.205214 197 V 2.956128 4.302183 198 V 2.972569 4.224847 199 V 3.046704 4.645806 200 V 3.074097 4.513422 201 V 3.113968 4.866604 202 V 3.242756 4.741851 203 V 3.249110 4.962807 204 V 3.265673 4.934500 205 V 3.267939 4.985029 206 V 3.279866 5.143022 207 V 3.326578 5.031935 208 V 3.369765 5.092764 209 V 3.400394 5.056327 210 V 3.430322 5.091828 211 V 3.474828 5.238792 212 V 3.555949 5.205228 213 V 3.636554 5.841058 214 V 3.756707 5.671774 215 V 4.059283 10.853695 216 V 4.188987 10.068672 217 V 4.217256 10.648971 218 V 4.354593 10.265741 219 V 4.417076 9.954799 220 V 4.492108 9.942291 221 V 4.528759 10.275721 222 V 4.577968 10.238878 223 V 4.654970 10.193109 224 V 4.827651 10.589029 225 V 5.038333 11.487156 Total kinetic energy from orbitals= 4.958816448067D+02 1|1| IMPERIAL COLLEGE-CHWS-135|FTS|RB3LYP|6-31G(d,p)|C9H12O2|TTY115|23 -Oct-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C, -0.7496246134,-0.353725569,0.0003582412|H,-1.2913255612,-0.8945187254, -0.7721525641|C,-0.7496448935,1.0531534212,0.0002914566|H,-1.291361607 ,1.5938575511,-0.772270667|C,0.1679886107,-1.0142628166,0.8036375596|H ,0.272644054,-2.0937974148,0.7127137984|C,0.1679480388,1.7137940828,0. 8035084831|H,0.2725735417,2.793322844,0.7124807849|C,0.5698929748,1.12 8681704,2.1417593005|H,1.5425617489,1.5335203726,2.4395710559|H,-0.144 9714005,1.4916755523,2.8918930078|C,0.5699132821,-0.4290116592,2.14183 38958|H,-0.1449449154,-0.7919522312,2.8919992055|H,1.5425914072,-0.833 7963318,2.4396884304|C,3.7608779286,0.3498268941,1.1484076132|C,2.1168 921793,-0.3451045082,-0.2441940347|C,2.1168758255,1.0445834211,-0.2442 615455|H,4.8448756507,0.3498318993,0.9725474091|H,1.8632770992,-0.9927 9013,-1.0662134|H,1.8632418517,1.6921847169,-1.0663414198|H,3.55544458 06,0.3498766907,2.2280515477|O,3.1729719372,-0.798173201,0.5429068214| O,3.1729435101,1.4977542571,0.5427960201||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-500.5065651|RMSD=4.559e-009|RMSF=9.390e-007|Dipole=0.118702 5,-0.0000035,-0.0893827|Quadrupole=-1.1458685,-1.3514353,2.4973038,0.0 000918,1.911634,0.0002097|PG=C01 [X(C9H12O2)]||@ THE CAUTIOUS SELDOM ERR...CONFUCIUS Job cpu time: 0 days 0 hours 14 minutes 12.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 23 19:40:46 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,24=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 3 TS Lab\Exercise 2\EXOTS_TS_631G_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7496246134,-0.353725569,0.0003582412 H,0,-1.2913255612,-0.8945187254,-0.7721525641 C,0,-0.7496448935,1.0531534212,0.0002914566 H,0,-1.291361607,1.5938575511,-0.772270667 C,0,0.1679886107,-1.0142628166,0.8036375596 H,0,0.272644054,-2.0937974148,0.7127137984 C,0,0.1679480388,1.7137940828,0.8035084831 H,0,0.2725735417,2.793322844,0.7124807849 C,0,0.5698929748,1.128681704,2.1417593005 H,0,1.5425617489,1.5335203726,2.4395710559 H,0,-0.1449714005,1.4916755523,2.8918930078 C,0,0.5699132821,-0.4290116592,2.1418338958 H,0,-0.1449449154,-0.7919522312,2.8919992055 H,0,1.5425914072,-0.8337963318,2.4396884304 C,0,3.7608779286,0.3498268941,1.1484076132 C,0,2.1168921793,-0.3451045082,-0.2441940347 C,0,2.1168758255,1.0445834211,-0.2442615455 H,0,4.8448756507,0.3498318993,0.9725474091 H,0,1.8632770992,-0.99279013,-1.0662134 H,0,1.8632418517,1.6921847169,-1.0663414198 H,0,3.5554445806,0.3498766907,2.2280515477 O,0,3.1729719372,-0.798173201,0.5429068214 O,0,3.1729435101,1.4977542571,0.5427960201 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4069 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3869 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3869 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0884 calculate D2E/DX2 analytically ! ! R7 R(5,12) 1.5149 calculate D2E/DX2 analytically ! ! R8 R(5,16) 2.3117 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5149 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.3117 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0948 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.098 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(10,21) 2.3447 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.098 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.3447 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.099 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4248 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4248 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3897 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0768 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0768 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8174 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2746 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.4437 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.8174 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.4437 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.2746 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.1838 calculate D2E/DX2 analytically ! ! A8 A(1,5,12) 120.2101 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 99.0557 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 115.5612 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 99.6819 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 93.721 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.1838 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 120.2102 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 99.0556 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.5612 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 99.682 calculate D2E/DX2 analytically ! ! A18 A(9,7,17) 93.7208 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.4633 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.6441 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.724 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6847 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6999 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.3043 calculate D2E/DX2 analytically ! ! A25 A(9,10,21) 123.4693 calculate D2E/DX2 analytically ! ! A26 A(5,12,9) 112.724 calculate D2E/DX2 analytically ! ! A27 A(5,12,13) 107.6441 calculate D2E/DX2 analytically ! ! A28 A(5,12,14) 109.4633 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.3043 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 111.6999 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6847 calculate D2E/DX2 analytically ! ! A32 A(12,14,21) 123.4692 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 109.9884 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8304 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8304 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.9 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.9 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3518 calculate D2E/DX2 analytically ! ! A39 A(5,16,17) 106.8267 calculate D2E/DX2 analytically ! ! A40 A(5,16,19) 88.4729 calculate D2E/DX2 analytically ! ! A41 A(5,16,22) 106.7929 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 126.9733 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9845 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 114.4755 calculate D2E/DX2 analytically ! ! A45 A(7,17,16) 106.8266 calculate D2E/DX2 analytically ! ! A46 A(7,17,20) 88.4727 calculate D2E/DX2 analytically ! ! A47 A(7,17,23) 106.7929 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 126.9734 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.9845 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 114.4756 calculate D2E/DX2 analytically ! ! A51 A(10,21,14) 60.6402 calculate D2E/DX2 analytically ! ! A52 A(10,21,15) 104.4255 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 104.4255 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 106.9123 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 106.9123 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -166.2366 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 166.2366 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -5.516 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) -159.2917 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) 100.9877 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -171.6877 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,12) 34.5367 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) -65.184 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 171.6875 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) -34.5365 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 65.1838 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) 5.5158 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) 159.2918 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -100.9879 calculate D2E/DX2 analytically ! ! D17 D(1,5,12,9) -32.7142 calculate D2E/DX2 analytically ! ! D18 D(1,5,12,13) 87.9034 calculate D2E/DX2 analytically ! ! D19 D(1,5,12,14) -157.6852 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) 172.6043 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) -66.7781 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) 47.6333 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) 70.0172 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) -169.3652 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) -54.9537 calculate D2E/DX2 analytically ! ! D26 D(1,5,16,17) 56.4902 calculate D2E/DX2 analytically ! ! D27 D(1,5,16,19) -71.8629 calculate D2E/DX2 analytically ! ! D28 D(1,5,16,22) 172.9947 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,17) 178.3668 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,19) 50.0138 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,22) -65.1286 calculate D2E/DX2 analytically ! ! D32 D(12,5,16,17) -64.9068 calculate D2E/DX2 analytically ! ! D33 D(12,5,16,19) 166.7401 calculate D2E/DX2 analytically ! ! D34 D(12,5,16,22) 51.5977 calculate D2E/DX2 analytically ! ! D35 D(3,7,9,10) 157.6848 calculate D2E/DX2 analytically ! ! D36 D(3,7,9,11) -87.9037 calculate D2E/DX2 analytically ! ! D37 D(3,7,9,12) 32.7139 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -47.6334 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 66.778 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -172.6044 calculate D2E/DX2 analytically ! ! D41 D(17,7,9,10) 54.9536 calculate D2E/DX2 analytically ! ! D42 D(17,7,9,11) 169.3651 calculate D2E/DX2 analytically ! ! D43 D(17,7,9,12) -70.0173 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,16) -56.4901 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,20) 71.863 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,23) -172.9947 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,16) -178.3668 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,20) -50.0137 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,23) 65.1287 calculate D2E/DX2 analytically ! ! D50 D(9,7,17,16) 64.9069 calculate D2E/DX2 analytically ! ! D51 D(9,7,17,20) -166.74 calculate D2E/DX2 analytically ! ! D52 D(9,7,17,23) -51.5977 calculate D2E/DX2 analytically ! ! D53 D(7,9,10,21) -101.687 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) 142.6459 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,21) 23.8752 calculate D2E/DX2 analytically ! ! D56 D(7,9,12,5) 0.0002 calculate D2E/DX2 analytically ! ! D57 D(7,9,12,13) -119.662 calculate D2E/DX2 analytically ! ! D58 D(7,9,12,14) 123.7425 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,5) -123.742 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.5958 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0002 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,5) 119.6625 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0003 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.5953 calculate D2E/DX2 analytically ! ! D65 D(9,10,21,14) -25.8269 calculate D2E/DX2 analytically ! ! D66 D(9,10,21,15) 72.8252 calculate D2E/DX2 analytically ! ! D67 D(5,12,14,21) 101.6867 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,21) -23.8756 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,21) -142.6462 calculate D2E/DX2 analytically ! ! D70 D(12,14,21,10) 25.8271 calculate D2E/DX2 analytically ! ! D71 D(12,14,21,15) -72.825 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,10) 148.5829 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.5829 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,10) -90.381 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) -27.5467 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,10) 27.5468 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) 90.381 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -128.4155 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 110.4535 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) -9.0424 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 128.4155 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -110.4535 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) 9.0424 calculate D2E/DX2 analytically ! ! D84 D(5,16,17,7) 0.0 calculate D2E/DX2 analytically ! ! D85 D(5,16,17,20) -101.1174 calculate D2E/DX2 analytically ! ! D86 D(5,16,17,23) 115.0393 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,7) 101.1176 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0003 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) -143.843 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,7) -115.0394 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) 143.8432 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) -0.0001 calculate D2E/DX2 analytically ! ! D93 D(5,16,22,15) -109.4111 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) 5.6501 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) 154.4586 calculate D2E/DX2 analytically ! ! D96 D(7,17,23,15) 109.4111 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) -5.65 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) -154.4588 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 -0.749625 -0.353726 0.000358 2 1 0 -1.291326 -0.894519 -0.772153 3 6 0 -0.749645 1.053153 0.000291 4 1 0 -1.291362 1.593858 -0.772271 5 6 0 0.167989 -1.014263 0.803638 6 1 0 0.272644 -2.093797 0.712714 7 6 0 0.167948 1.713794 0.803508 8 1 0 0.272574 2.793323 0.712481 9 6 0 0.569893 1.128682 2.141759 10 1 0 1.542562 1.533520 2.439571 11 1 0 -0.144971 1.491676 2.891893 12 6 0 0.569913 -0.429012 2.141834 13 1 0 -0.144945 -0.791952 2.891999 14 1 0 1.542591 -0.833796 2.439688 15 6 0 3.760878 0.349827 1.148408 16 6 0 2.116892 -0.345105 -0.244194 17 6 0 2.116876 1.044583 -0.244262 18 1 0 4.844876 0.349832 0.972547 19 1 0 1.863277 -0.992790 -1.066213 20 1 0 1.863242 1.692185 -1.066341 21 1 0 3.555445 0.349877 2.228052 22 8 0 3.172972 -0.798173 0.542907 23 8 0 3.172944 1.497754 0.542796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087506 0.000000 3 C 1.406879 2.164143 0.000000 4 H 2.164143 2.488376 1.087506 0.000000 5 C 1.386932 2.151058 2.400339 3.378680 0.000000 6 H 2.140171 2.467610 3.384659 4.272013 1.088400 7 C 2.400339 3.378681 1.386932 2.151058 2.728057 8 H 3.384660 4.272013 2.140171 2.467610 3.810112 9 C 2.919633 4.006040 2.516499 3.488872 2.558185 10 H 3.842600 4.923562 3.381575 4.283770 3.325196 11 H 3.483114 4.520319 2.986518 3.840670 3.276962 12 C 2.516499 3.488871 2.919632 4.006039 1.514870 13 H 2.986514 3.840666 3.483109 4.520313 2.123347 14 H 3.381576 4.283771 3.842601 4.923563 2.144473 15 C 4.707190 5.546324 4.707192 5.546327 3.858557 16 C 2.876943 3.492355 3.198739 3.956594 2.311698 17 C 3.198739 3.956592 2.876946 3.492360 3.022433 18 H 5.721764 6.499642 5.721766 6.499646 4.874685 19 H 2.893654 3.169802 3.485782 4.090097 2.524046 20 H 3.485781 4.090095 2.893656 3.169806 3.700752 21 H 4.898091 5.834460 4.898092 5.834462 3.919782 22 O 3.984803 4.654956 4.371357 5.232760 3.024004 23 O 4.371356 5.232758 3.984806 4.654960 3.925305 6 7 8 9 10 6 H 0.000000 7 C 3.810113 0.000000 8 H 4.887120 1.088400 0.000000 9 C 3.537640 1.514870 2.214106 0.000000 10 H 4.213331 2.144472 2.486526 1.094838 0.000000 11 H 4.216496 2.123348 2.572638 1.097951 1.747602 12 C 2.214106 2.558184 3.537641 1.557693 2.210481 13 H 2.572638 3.276959 4.216494 2.182358 2.908641 14 H 2.486526 3.325199 4.213334 2.210481 2.367317 15 C 4.281227 3.858563 4.281235 3.431581 2.826510 16 C 2.715668 3.022437 3.763836 3.202815 3.325911 17 C 3.763831 2.311706 2.715676 2.844877 2.787804 18 H 5.190774 4.874692 5.190783 4.499904 3.802441 19 H 2.628101 3.700756 4.475348 4.057656 4.333085 20 H 4.475344 2.524050 2.628106 3.504597 3.524122 21 H 4.364009 3.919787 4.364015 3.086665 2.344664 22 O 3.181097 3.925310 4.619514 3.611803 3.419410 23 O 4.619508 3.024011 3.181106 3.077137 2.501435 11 12 13 14 15 11 H 0.000000 12 C 2.182358 0.000000 13 H 2.283628 1.097951 0.000000 14 H 2.908638 1.094838 1.747603 0.000000 15 C 4.427100 3.431580 4.427101 2.826511 0.000000 16 C 4.280751 2.844875 3.892466 2.787807 2.263837 17 C 3.892468 3.202815 4.280751 3.325913 2.263837 18 H 5.466833 4.499903 5.466834 3.802441 1.098170 19 H 5.086476 3.504597 4.443055 3.524126 3.210616 20 H 4.443056 4.057655 5.086473 4.333087 3.210617 21 H 3.929054 3.086664 3.929056 2.344664 1.099015 22 O 4.665822 3.077135 4.065322 2.501438 1.424840 23 O 4.065323 3.611802 4.665822 3.419412 1.424840 16 17 18 19 20 16 C 0.000000 17 C 1.389688 0.000000 18 H 3.066805 3.066804 0.000000 19 H 1.076816 2.211517 3.853454 0.000000 20 H 2.211518 1.076816 3.853455 2.684975 0.000000 21 H 2.943540 2.943540 1.799701 3.939336 3.939336 22 O 1.392876 2.265110 2.073106 2.083853 3.241443 23 O 2.265111 1.392876 2.073106 3.241442 2.083853 21 22 23 21 H 0.000000 22 O 2.074612 0.000000 23 O 2.074612 2.295927 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 2.110336 0.703444 -0.723057 2 1 0 2.653330 1.244196 -1.494689 3 6 0 2.110339 -0.703435 -0.723060 4 1 0 2.653336 -1.244181 -1.494695 5 6 0 1.191394 1.364028 0.078663 6 1 0 1.086904 2.443560 -0.012484 7 6 0 1.191402 -1.364029 0.078657 8 1 0 1.086915 -2.443560 -0.012497 9 6 0 0.787235 -0.778851 1.416210 10 1 0 -0.185933 -1.183665 1.712419 11 1 0 1.500844 -1.141820 2.167550 12 6 0 0.787234 0.778842 1.416214 13 1 0 1.500846 1.141808 2.167553 14 1 0 -0.185934 1.183652 1.712430 15 6 0 -2.402081 -0.000002 0.417509 16 6 0 -0.755769 0.694847 -0.972384 17 6 0 -0.755770 -0.694841 -0.972389 18 1 0 -3.485784 -0.000002 0.239843 19 1 0 -0.500777 1.342492 -1.794009 20 1 0 -0.500775 -1.342483 -1.794016 21 1 0 -2.198447 -0.000006 1.497493 22 8 0 -1.813153 1.147963 -0.187064 23 8 0 -1.813153 -1.147964 -0.187071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116054 1.0147346 0.9502969 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.987957605307 1.329316089368 -1.366379503983 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 3.987957605307 1.329316089368 -1.366379503983 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 3.987957605307 1.329316089368 -1.366379503983 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.987957605307 1.329316089368 -1.366379503983 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 5.014066979023 2.351188933170 -2.824552015541 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 5.014066979023 2.351188933170 -2.824552015541 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 7 P 1 bf 18 - 20 5.014066979023 2.351188933170 -2.824552015541 0.1100000000D+01 0.1000000000D+01 Atom C3 Shell 8 S 6 bf 21 - 21 3.987963673372 -1.329299907410 -1.366386062700 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 C3 Shell 9 SP 3 bf 22 - 25 3.987963673372 -1.329299907410 -1.366386062700 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 C3 Shell 10 SP 1 bf 26 - 29 3.987963673372 -1.329299907410 -1.366386062700 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 11 D 1 bf 30 - 35 3.987963673372 -1.329299907410 -1.366386062700 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 5.014078043939 -2.351160750864 -2.824563576921 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 5.014078043939 -2.351160750864 -2.824563576921 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 5.014078043939 -2.351160750864 -2.824563576921 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 2.251408828170 2.577639939982 0.148651501011 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 16 SP 3 bf 42 - 45 2.251408828170 2.577639939982 0.148651501011 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 17 SP 1 bf 46 - 49 2.251408828170 2.577639939982 0.148651501011 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 2.251408828170 2.577639939982 0.148651501011 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 2.053950117921 4.617659347846 -0.023590483560 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 2.053950117921 4.617659347846 -0.023590483560 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 2.053950117921 4.617659347846 -0.023590483560 0.1100000000D+01 0.1000000000D+01 Atom C7 Shell 22 S 6 bf 61 - 61 2.251422949634 -2.577640481210 0.148639589162 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 C7 Shell 23 SP 3 bf 62 - 65 2.251422949634 -2.577640481210 0.148639589162 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 C7 Shell 24 SP 1 bf 66 - 69 2.251422949634 -2.577640481210 0.148639589162 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 25 D 1 bf 70 - 75 2.251422949634 -2.577640481210 0.148639589162 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 2.053971321854 -4.617659531158 -0.023615197382 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 2.053971321854 -4.617659531158 -0.023615197382 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 2.053971321854 -4.617659531158 -0.023615197382 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 1.487658820249 -1.471815311009 2.676248556302 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 C9 Shell 30 SP 3 bf 82 - 85 1.487658820249 -1.471815311009 2.676248556302 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 C9 Shell 31 SP 1 bf 86 - 89 1.487658820249 -1.471815311009 2.676248556302 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 1.487658820249 -1.471815311009 2.676248556302 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 -0.351363088925 -2.236801888755 3.236002863379 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 -0.351363088925 -2.236801888755 3.236002863379 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 -0.351363088925 -2.236801888755 3.236002863379 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 101 - 101 2.836185026894 -2.157726878352 4.096075117379 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 102 - 102 2.836185026894 -2.157726878352 4.096075117379 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 38 P 1 bf 103 - 105 2.836185026894 -2.157726878352 4.096075117379 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 1.487656156612 1.471798548125 2.676257056162 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 40 SP 3 bf 107 - 110 1.487656156612 1.471798548125 2.676257056162 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 41 SP 1 bf 111 - 114 1.487656156612 1.471798548125 2.676257056162 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 1.487656156612 1.471798548125 2.676257056162 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 2.836187341567 2.157704226856 4.096081614595 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 2.836187341567 2.157704226856 4.096081614595 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 2.836187341567 2.157704226856 4.096081614595 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -0.351364874794 2.236778358093 3.236023358149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -0.351364874794 2.236778358093 3.236023358149 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -0.351364874794 2.236778358093 3.236023358149 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -4.539275407710 -0.000004310215 0.788977040986 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 C15 Shell 50 SP 3 bf 132 - 135 -4.539275407710 -0.000004310215 0.788977040986 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 C15 Shell 51 SP 1 bf 136 - 139 -4.539275407710 -0.000004310215 0.788977040986 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -4.539275407710 -0.000004310215 0.788977040986 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 -1.428196915736 1.313069593302 -1.837538802488 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 C16 Shell 54 SP 3 bf 147 - 150 -1.428196915736 1.313069593302 -1.837538802488 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 C16 Shell 55 SP 1 bf 151 - 154 -1.428196915736 1.313069593302 -1.837538802488 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 -1.428196915736 1.313069593302 -1.837538802488 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 -1.428197868426 -1.313060006549 -1.837548207243 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 58 SP 3 bf 162 - 165 -1.428197868426 -1.313060006549 -1.837548207243 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 59 SP 1 bf 166 - 169 -1.428197868426 -1.313060006549 -1.837548207243 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 -1.428197868426 -1.313060006549 -1.837548207243 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 -6.587177777879 -0.000003861680 0.453237435195 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 -6.587177777879 -0.000003861680 0.453237435195 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 -6.587177777879 -0.000003861680 0.453237435195 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 -0.946331858985 2.536942319199 -3.390184789026 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 -0.946331858985 2.536942319199 -3.390184789026 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 -0.946331858985 2.536942319199 -3.390184789026 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 -0.946326808148 -2.536924821203 -3.390198382750 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 -0.946326808148 -2.536924821203 -3.390198382750 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 -0.946326808148 -2.536924821203 -3.390198382750 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 -4.154461918775 -0.000011314795 2.829852277451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 -4.154461918775 -0.000011314795 2.829852277451 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 -4.154461918775 -0.000011314795 2.829852277451 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 -3.426363015011 2.169336494598 -0.353498878893 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 74 SP 3 bf 197 - 200 -3.426363015011 2.169336494598 -0.353498878893 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 75 SP 1 bf 201 - 204 -3.426363015011 2.169336494598 -0.353498878893 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 -3.426363015011 2.169336494598 -0.353498878893 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 -3.426361929056 -2.169337627680 -0.353513024135 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 O23 Shell 78 SP 3 bf 212 - 215 -3.426361929056 -2.169337627680 -0.353513024135 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 O23 Shell 79 SP 1 bf 216 - 219 -3.426361929056 -2.169337627680 -0.353513024135 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 -3.426361929056 -2.169337627680 -0.353513024135 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8677640621 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Year 3 TS Lab\Exercise 2\EXOTS_TS_631G_MO.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=329173426. 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) = -500.506565051 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 60 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.30D-12 2.50D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.01D-15 6.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 412 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44091 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37336 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12094 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22862 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50603 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54458 0.54648 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60773 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73551 0.74799 Alpha virt. eigenvalues -- 0.76530 0.78405 0.78729 0.79540 0.81923 Alpha virt. eigenvalues -- 0.83519 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90080 0.91502 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99477 1.00113 1.01423 Alpha virt. eigenvalues -- 1.01443 1.07572 1.08804 1.09965 1.13572 Alpha virt. eigenvalues -- 1.13781 1.17554 1.19388 1.23495 1.25414 Alpha virt. eigenvalues -- 1.32782 1.33255 1.35518 1.37544 1.37717 Alpha virt. eigenvalues -- 1.39083 1.42798 1.45750 1.46390 1.53865 Alpha virt. eigenvalues -- 1.58276 1.62006 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71891 1.72681 1.75094 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86687 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93106 1.93643 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202 3PX 0.00000 0.26769 203 3PY 0.00000 0.00000 0.27136 204 3PZ 0.00000 0.00000 0.00000 0.31039 205 4XX -0.00309 0.00000 0.00000 0.00000 0.00104 206 4YY -0.01274 0.00000 0.00000 0.00000 -0.00012 207 4ZZ -0.00466 0.00000 0.00000 0.00000 0.00000 208 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 209 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 210 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 23 O 1S -0.00002 0.00000 0.00002 0.00000 0.00000 212 2S 0.00038 0.00000 -0.00062 0.00000 0.00000 213 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 214 2PY -0.00113 0.00000 -0.00626 0.00000 0.00000 215 2PZ 0.00000 0.00000 0.00000 0.00013 0.00000 216 3S 0.00650 0.00000 -0.00509 0.00000 -0.00002 217 3PX 0.00000 0.00045 0.00000 0.00000 0.00000 218 3PY -0.00509 0.00000 -0.02495 0.00000 -0.00007 219 3PZ 0.00000 0.00000 0.00000 0.00150 0.00000 220 4XX -0.00002 0.00000 -0.00007 0.00000 0.00000 221 4YY -0.00027 0.00000 0.00004 0.00000 0.00000 222 4ZZ 0.00002 0.00000 -0.00005 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 4YY 0.00287 207 4ZZ -0.00009 0.00079 208 4XY 0.00000 0.00000 0.00161 209 4XZ 0.00000 0.00000 0.00000 0.00047 210 4YZ 0.00000 0.00000 0.00000 0.00000 0.00153 211 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 3S -0.00027 0.00002 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PY 0.00004 -0.00005 0.00000 0.00000 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 220 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 221 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 222 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 23 O 1S 2.07571 212 2S -0.04156 0.50225 213 2PX 0.00000 0.00000 0.64754 214 2PY 0.00000 0.00000 0.00000 0.66547 215 2PZ 0.00000 0.00000 0.00000 0.00000 0.71581 216 3S -0.04135 0.45531 0.00000 0.00000 0.00000 217 3PX 0.00000 0.00000 0.20456 0.00000 0.00000 218 3PY 0.00000 0.00000 0.00000 0.21247 0.00000 219 3PZ 0.00000 0.00000 0.00000 0.00000 0.23301 220 4XX -0.00050 -0.00175 0.00000 0.00000 0.00000 221 4YY -0.00042 -0.00482 0.00000 0.00000 0.00000 222 4ZZ -0.00046 -0.00318 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 217 218 219 220 216 3S 0.76183 217 3PX 0.00000 0.26769 218 3PY 0.00000 0.00000 0.27136 219 3PZ 0.00000 0.00000 0.00000 0.31039 220 4XX -0.00309 0.00000 0.00000 0.00000 0.00104 221 4YY -0.01274 0.00000 0.00000 0.00000 -0.00012 222 4ZZ -0.00466 0.00000 0.00000 0.00000 0.00000 223 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 224 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 222 223 224 225 221 4YY 0.00287 222 4ZZ -0.00009 0.00079 223 4XY 0.00000 0.00000 0.00161 224 4XZ 0.00000 0.00000 0.00000 0.00047 225 4YZ 0.00000 0.00000 0.00000 0.00000 0.00153 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70686 3 2PX 0.64842 4 2PY 0.74715 5 2PZ 0.68007 6 3S 0.49462 7 3PX 0.31231 8 3PY 0.19410 9 3PZ 0.29450 10 4XX -0.01448 11 4YY -0.00121 12 4ZZ -0.01163 13 4XY 0.00853 14 4XZ 0.00465 15 4YZ 0.00943 16 2 H 1S 0.53781 17 2S 0.37695 18 3PX 0.00400 19 3PY 0.00352 20 3PZ 0.00548 21 3 C 1S 1.99196 22 2S 0.70686 23 2PX 0.64842 24 2PY 0.74715 25 2PZ 0.68007 26 3S 0.49462 27 3PX 0.31231 28 3PY 0.19410 29 3PZ 0.29450 30 4XX -0.01448 31 4YY -0.00121 32 4ZZ -0.01163 33 4XY 0.00853 34 4XZ 0.00465 35 4YZ 0.00943 36 4 H 1S 0.53781 37 2S 0.37695 38 3PX 0.00400 39 3PY 0.00352 40 3PZ 0.00548 41 5 C 1S 1.99270 42 2S 0.70447 43 2PX 0.61290 44 2PY 0.72137 45 2PZ 0.68174 46 3S 0.60236 47 3PX 0.32122 48 3PY 0.23182 49 3PZ 0.25506 50 4XX -0.01531 51 4YY -0.00188 52 4ZZ -0.00541 53 4XY 0.00405 54 4XZ 0.00669 55 4YZ 0.00647 56 6 H 1S 0.53825 57 2S 0.36912 58 3PX 0.00261 59 3PY 0.00787 60 3PZ 0.00230 61 7 C 1S 1.99270 62 2S 0.70447 63 2PX 0.61290 64 2PY 0.72137 65 2PZ 0.68174 66 3S 0.60236 67 3PX 0.32122 68 3PY 0.23182 69 3PZ 0.25506 70 4XX -0.01531 71 4YY -0.00188 72 4ZZ -0.00541 73 4XY 0.00405 74 4XZ 0.00669 75 4YZ 0.00647 76 8 H 1S 0.53825 77 2S 0.36912 78 3PX 0.00261 79 3PY 0.00787 80 3PZ 0.00230 81 9 C 1S 1.99229 82 2S 0.68594 83 2PX 0.72128 84 2PY 0.68397 85 2PZ 0.69442 86 3S 0.57700 87 3PX 0.31307 88 3PY 0.25479 89 3PZ 0.26659 90 4XX -0.00909 91 4YY -0.00422 92 4ZZ -0.00640 93 4XY 0.00657 94 4XZ 0.00885 95 4YZ 0.00725 96 10 H 1S 0.53585 97 2S 0.34827 98 3PX 0.00651 99 3PY 0.00291 100 3PZ 0.00270 101 11 H 1S 0.53368 102 2S 0.34967 103 3PX 0.00455 104 3PY 0.00279 105 3PZ 0.00473 106 12 C 1S 1.99229 107 2S 0.68594 108 2PX 0.72128 109 2PY 0.68397 110 2PZ 0.69442 111 3S 0.57700 112 3PX 0.31307 113 3PY 0.25479 114 3PZ 0.26659 115 4XX -0.00909 116 4YY -0.00422 117 4ZZ -0.00640 118 4XY 0.00657 119 4XZ 0.00885 120 4YZ 0.00725 121 13 H 1S 0.53368 122 2S 0.34967 123 3PX 0.00455 124 3PY 0.00279 125 3PZ 0.00473 126 14 H 1S 0.53585 127 2S 0.34827 128 3PX 0.00651 129 3PY 0.00291 130 3PZ 0.00270 131 15 C 1S 1.99198 132 2S 0.71728 133 2PX 0.72539 134 2PY 0.52979 135 2PZ 0.72030 136 3S 0.42460 137 3PX 0.22912 138 3PY 0.09159 139 3PZ 0.22090 140 4XX 0.00128 141 4YY 0.00328 142 4ZZ 0.00110 143 4XY 0.01768 144 4XZ 0.00682 145 4YZ 0.01931 146 16 C 1S 1.99225 147 2S 0.70624 148 2PX 0.59265 149 2PY 0.75502 150 2PZ 0.65111 151 3S 0.48419 152 3PX 0.24702 153 3PY 0.16556 154 3PZ 0.26045 155 4XX -0.00806 156 4YY 0.00068 157 4ZZ -0.00738 158 4XY 0.01101 159 4XZ 0.01078 160 4YZ 0.01312 161 17 C 1S 1.99225 162 2S 0.70624 163 2PX 0.59265 164 2PY 0.75502 165 2PZ 0.65111 166 3S 0.48419 167 3PX 0.24702 168 3PY 0.16556 169 3PZ 0.26045 170 4XX -0.00806 171 4YY 0.00068 172 4ZZ -0.00738 173 4XY 0.01101 174 4XZ 0.01078 175 4YZ 0.01312 176 18 H 1S 0.54470 177 2S 0.33550 178 3PX 0.00783 179 3PY 0.00102 180 3PZ 0.00199 181 19 H 1S 0.53482 182 2S 0.32639 183 3PX 0.00302 184 3PY 0.00433 185 3PZ 0.00614 186 20 H 1S 0.53482 187 2S 0.32639 188 3PX 0.00302 189 3PY 0.00433 190 3PZ 0.00614 191 21 H 1S 0.54544 192 2S 0.34422 193 3PX 0.00208 194 3PY 0.00122 195 3PZ 0.00765 196 22 O 1S 1.99235 197 2S 0.89798 198 2PX 0.93666 199 2PY 0.96337 200 2PZ 1.01160 201 3S 1.01594 202 3PX 0.52453 203 3PY 0.56227 204 3PZ 0.57283 205 4XX 0.00066 206 4YY -0.00194 207 4ZZ -0.00549 208 4XY 0.00770 209 4XZ 0.00378 210 4YZ 0.00700 211 23 O 1S 1.99235 212 2S 0.89798 213 2PX 0.93666 214 2PY 0.96337 215 2PZ 1.01160 216 3S 1.01594 217 3PX 0.52453 218 3PY 0.56227 219 3PZ 0.57283 220 4XX 0.00066 221 4YY -0.00194 222 4ZZ -0.00549 223 4XY 0.00770 224 4XZ 0.00378 225 4YZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861643 0.376961 0.511651 -0.050025 0.546169 -0.041026 2 H 0.376961 0.655786 -0.050025 -0.007978 -0.050185 -0.008626 3 C 0.511651 -0.050025 4.861641 0.376961 -0.048943 0.007435 4 H -0.050025 -0.007978 0.376961 0.655786 0.005961 -0.000152 5 C 0.546169 -0.050185 -0.048943 0.005961 4.971113 0.372416 6 H -0.041026 -0.008626 0.007435 -0.000152 0.372416 0.644883 7 C -0.048944 0.005961 0.546170 -0.050185 -0.023910 0.000126 8 H 0.007435 -0.000152 -0.041026 -0.008626 0.000126 -0.000005 9 C -0.029566 -0.000095 -0.028127 0.005509 -0.034997 0.005247 10 H 0.001088 0.000018 0.003712 -0.000209 0.001531 -0.000161 11 H 0.001736 -0.000001 -0.006030 -0.000043 0.002437 -0.000120 12 C -0.028127 0.005509 -0.029566 -0.000095 0.372360 -0.049689 13 H -0.006030 -0.000043 0.001736 -0.000001 -0.039893 -0.000942 14 H 0.003712 -0.000209 0.001088 0.000018 -0.033730 -0.001263 15 C -0.000122 0.000000 -0.000122 0.000000 0.000223 -0.000030 16 C -0.017742 0.000521 -0.022321 -0.000046 0.112291 -0.008886 17 C -0.022321 -0.000046 -0.017741 0.000521 -0.007049 0.001179 18 H 0.000006 0.000000 0.000006 0.000000 -0.000072 0.000000 19 H -0.004305 0.000358 0.002088 0.000019 -0.018275 -0.000750 20 H 0.002088 0.000019 -0.004305 0.000358 0.001023 -0.000035 21 H -0.000063 0.000000 -0.000063 0.000000 0.000702 0.000012 22 O 0.000583 -0.000015 0.000486 0.000001 -0.010667 0.000538 23 O 0.000486 0.000001 0.000583 -0.000015 -0.000381 -0.000013 7 8 9 10 11 12 1 C -0.048944 0.007435 -0.029566 0.001088 0.001736 -0.028127 2 H 0.005961 -0.000152 -0.000095 0.000018 -0.000001 0.005509 3 C 0.546170 -0.041026 -0.028127 0.003712 -0.006030 -0.029566 4 H -0.050185 -0.008626 0.005509 -0.000209 -0.000043 -0.000095 5 C -0.023910 0.000126 -0.034997 0.001531 0.002437 0.372360 6 H 0.000126 -0.000005 0.005247 -0.000161 -0.000120 -0.049689 7 C 4.971111 0.372416 0.372360 -0.033731 -0.039893 -0.034997 8 H 0.372416 0.644883 -0.049689 -0.001263 -0.000942 0.005247 9 C 0.372360 -0.049689 4.950584 0.362159 0.385657 0.338143 10 H -0.033731 -0.001263 0.362159 0.642329 -0.042528 -0.028221 11 H -0.039893 -0.000942 0.385657 -0.042528 0.636239 -0.033941 12 C -0.034997 0.005247 0.338143 -0.028221 -0.033941 4.950584 13 H 0.002437 -0.000120 -0.033941 0.004604 -0.014117 0.385657 14 H 0.001531 -0.000161 -0.028221 -0.013679 0.004604 0.362159 15 C 0.000223 -0.000030 -0.000351 -0.000769 -0.000020 -0.000351 16 C -0.007049 0.001179 -0.014404 0.000517 0.000382 -0.004406 17 C 0.112290 -0.008886 -0.004406 -0.010787 0.001980 -0.014404 18 H -0.000072 0.000000 0.000060 0.000254 -0.000002 0.000060 19 H 0.001023 -0.000035 0.000296 -0.000050 0.000004 0.000394 20 H -0.018275 -0.000750 0.000394 0.000553 -0.000067 0.000296 21 H 0.000702 0.000012 0.000442 -0.002381 0.000089 0.000442 22 O -0.000381 -0.000013 0.000395 0.000136 -0.000028 -0.005146 23 O -0.010667 0.000538 -0.005146 0.013111 0.000032 0.000395 13 14 15 16 17 18 1 C -0.006030 0.003712 -0.000122 -0.017742 -0.022321 0.000006 2 H -0.000043 -0.000209 0.000000 0.000521 -0.000046 0.000000 3 C 0.001736 0.001088 -0.000122 -0.022321 -0.017741 0.000006 4 H -0.000001 0.000018 0.000000 -0.000046 0.000521 0.000000 5 C -0.039893 -0.033730 0.000223 0.112291 -0.007049 -0.000072 6 H -0.000942 -0.001263 -0.000030 -0.008886 0.001179 0.000000 7 C 0.002437 0.001531 0.000223 -0.007049 0.112290 -0.000072 8 H -0.000120 -0.000161 -0.000030 0.001179 -0.008886 0.000000 9 C -0.033941 -0.028221 -0.000351 -0.014404 -0.004406 0.000060 10 H 0.004604 -0.013679 -0.000769 0.000517 -0.010787 0.000254 11 H -0.014117 0.004604 -0.000020 0.000382 0.001980 -0.000002 12 C 0.385657 0.362159 -0.000351 -0.004406 -0.014404 0.000060 13 H 0.636239 -0.042528 -0.000020 0.001980 0.000382 -0.000002 14 H -0.042528 0.642329 -0.000769 -0.010787 0.000517 0.000254 15 C -0.000020 -0.000769 4.546177 -0.056680 -0.056680 0.376639 16 C 0.001980 -0.010787 -0.056680 4.864823 0.487558 0.003812 17 C 0.000382 0.000517 -0.056680 0.487558 4.864821 0.003812 18 H -0.000002 0.000254 0.376639 0.003812 0.003812 0.650513 19 H -0.000067 0.000553 0.005403 0.393094 -0.041982 0.000072 20 H 0.000004 -0.000050 0.005403 -0.041982 0.393094 0.000072 21 H 0.000089 -0.002381 0.371229 0.004751 0.004751 -0.074248 22 O 0.000032 0.013111 0.255531 0.227813 -0.039772 -0.035061 23 O -0.000028 0.000136 0.255531 -0.039772 0.227814 -0.035061 19 20 21 22 23 1 C -0.004305 0.002088 -0.000063 0.000583 0.000486 2 H 0.000358 0.000019 0.000000 -0.000015 0.000001 3 C 0.002088 -0.004305 -0.000063 0.000486 0.000583 4 H 0.000019 0.000358 0.000000 0.000001 -0.000015 5 C -0.018275 0.001023 0.000702 -0.010667 -0.000381 6 H -0.000750 -0.000035 0.000012 0.000538 -0.000013 7 C 0.001023 -0.018275 0.000702 -0.000381 -0.010667 8 H -0.000035 -0.000750 0.000012 -0.000013 0.000538 9 C 0.000296 0.000394 0.000442 0.000395 -0.005146 10 H -0.000050 0.000553 -0.002381 0.000136 0.013111 11 H 0.000004 -0.000067 0.000089 -0.000028 0.000032 12 C 0.000394 0.000296 0.000442 -0.005146 0.000395 13 H -0.000067 0.000004 0.000089 0.000032 -0.000028 14 H 0.000553 -0.000050 -0.002381 0.013111 0.000136 15 C 0.005403 0.005403 0.371229 0.255531 0.255531 16 C 0.393094 -0.041982 0.004751 0.227813 -0.039772 17 C -0.041982 0.393094 0.004751 -0.039772 0.227814 18 H 0.000072 0.000072 -0.074248 -0.035061 -0.035061 19 H 0.570503 -0.000318 -0.000396 -0.035463 0.002530 20 H -0.000318 0.570502 -0.000396 0.002530 -0.035463 21 H -0.000396 -0.000396 0.698686 -0.050685 -0.050685 22 O -0.035463 0.002530 -0.050685 8.207632 -0.042330 23 O 0.002530 -0.035463 -0.050685 -0.042330 8.207631 Mulliken charges: 1 1 C -0.065287 2 H 0.072239 3 C -0.065287 4 H 0.072239 5 C -0.118248 6 H 0.079862 7 C -0.118247 8 H 0.079861 9 C -0.192302 10 H 0.103767 11 H 0.104572 12 C -0.192302 13 H 0.104572 14 H 0.103767 15 C 0.299587 16 C 0.125353 17 C 0.125354 18 H 0.108957 19 H 0.125304 20 H 0.125304 21 H 0.099390 22 O -0.489229 23 O -0.489228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006952 3 C 0.006952 5 C -0.038386 7 C -0.038386 9 C 0.016037 12 C 0.016037 15 C 0.507935 16 C 0.250657 17 C 0.250659 22 O -0.489229 23 O -0.489228 APT charges: 1 1 C -0.101139 2 H 0.003831 3 C -0.101135 4 H 0.003831 5 C 0.121115 6 H -0.025329 7 C 0.121114 8 H -0.025329 9 C 0.066261 10 H -0.019695 11 H -0.040480 12 C 0.066261 13 H -0.040480 14 H -0.019695 15 C 0.781662 16 C 0.343630 17 C 0.343633 18 H -0.076066 19 H 0.009955 20 H 0.009955 21 H -0.067907 22 O -0.676996 23 O -0.676998 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097307 3 C -0.097304 5 C 0.095786 7 C 0.095784 9 C 0.006087 12 C 0.006086 15 C 0.637689 16 C 0.353585 17 C 0.353588 22 O -0.676996 23 O -0.676998 Electronic spatial extent (au): = 1460.8333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3013 Y= 0.0000 Z= -0.2277 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0164 YY= -66.3015 ZZ= -61.1334 XY= 0.0000 XZ= -2.5794 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5326 YY= -1.8177 ZZ= 3.3504 XY= 0.0000 XZ= -2.5794 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3738 YYY= 0.0000 ZZZ= -4.4620 XYY= 4.5792 XXY= -0.0001 XXZ= 2.4194 XZZ= -4.3618 YZZ= 0.0000 YYZ= -4.5692 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7875 YYYY= -454.4623 ZZZZ= -400.8197 XXXY= 0.0001 XXXZ= -25.0766 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.5730 ZZZY= 0.0001 XXYY= -270.1141 XXZZ= -230.5256 YYZZ= -137.1143 XXYZ= -0.0001 YYXZ= -2.5002 ZZXY= 0.0000 N-N= 6.508677640621D+02 E-N=-2.466749797999D+03 KE= 4.958816426305D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177408 29.026204 2 O -19.177404 29.026392 3 O -10.293249 15.889055 4 O -10.239130 15.881496 5 O -10.238550 15.892767 6 O -10.186750 15.890837 7 O -10.186727 15.884926 8 O -10.180606 15.883419 9 O -10.180430 15.890072 10 O -10.169519 15.876467 11 O -10.169014 15.886374 12 O -1.107421 2.299109 13 O -1.013459 2.787811 14 O -0.829599 1.403784 15 O -0.766032 1.725785 16 O -0.733957 1.479826 17 O -0.728921 1.518942 18 O -0.643853 1.896826 19 O -0.614329 1.758607 20 O -0.603901 1.462026 21 O -0.584605 1.411769 22 O -0.531903 1.336020 23 O -0.511244 1.177393 24 O -0.493637 0.993037 25 O -0.469479 1.355144 26 O -0.446220 1.569119 27 O -0.443177 1.215840 28 O -0.440907 1.502425 29 O -0.405888 1.356197 30 O -0.397287 1.211953 31 O -0.389299 1.709603 32 O -0.383896 1.292475 33 O -0.373362 1.586336 34 O -0.355404 2.366205 35 O -0.349002 1.408424 36 O -0.328273 1.781392 37 O -0.319072 1.470196 38 O -0.316851 1.391177 39 O -0.286387 1.369402 40 O -0.198398 1.279170 41 O -0.186155 1.796817 42 V -0.007622 1.480682 43 V 0.009541 1.671238 44 V 0.083587 0.941431 45 V 0.112348 0.986930 46 V 0.118038 1.786138 47 V 0.120944 1.828597 48 V 0.123105 0.999698 49 V 0.135345 1.073525 50 V 0.143720 1.562913 51 V 0.145462 1.037760 52 V 0.163160 1.617858 53 V 0.171300 1.396901 54 V 0.177260 1.369814 55 V 0.192689 1.270981 56 V 0.196985 2.347202 57 V 0.203313 1.218414 58 V 0.228621 1.305099 59 V 0.235897 1.139604 60 V 0.242040 1.406936 61 V 0.248324 1.431251 62 V 0.303167 1.679665 63 V 0.311638 1.474998 64 V 0.324706 1.763806 65 V 0.368496 2.506175 66 V 0.429409 1.911060 67 V 0.471060 1.799979 68 V 0.475083 1.839857 69 V 0.485079 1.593917 70 V 0.506026 1.998304 71 V 0.520061 2.130065 72 V 0.544543 2.495800 73 V 0.544577 1.918464 74 V 0.546485 1.917696 75 V 0.567827 2.362902 76 V 0.576830 2.179744 77 V 0.603925 2.293851 78 V 0.607729 1.954732 79 V 0.612283 1.906981 80 V 0.631364 2.376042 81 V 0.661821 2.527811 82 V 0.675161 2.540638 83 V 0.703918 2.359753 84 V 0.716057 2.416911 85 V 0.735505 2.508942 86 V 0.747986 2.574641 87 V 0.765301 2.165006 88 V 0.784048 2.361013 89 V 0.787289 2.564264 90 V 0.795395 2.382458 91 V 0.819232 2.476499 92 V 0.835189 2.290485 93 V 0.836254 2.666249 94 V 0.847624 2.529164 95 V 0.860022 2.460665 96 V 0.863664 2.556753 97 V 0.867836 2.411509 98 V 0.872104 2.752445 99 V 0.879191 2.409446 100 V 0.900804 2.602800 101 V 0.915021 2.639578 102 V 0.923421 2.492865 103 V 0.941754 2.594341 104 V 0.994767 2.296255 105 V 1.001131 2.224586 106 V 1.014226 2.834078 107 V 1.014434 2.336996 108 V 1.075717 2.982886 109 V 1.088036 2.552823 110 V 1.099652 2.725420 111 V 1.135723 3.041878 112 V 1.137814 2.581193 113 V 1.175544 2.452611 114 V 1.193881 2.504012 115 V 1.234945 2.356068 116 V 1.254143 2.494527 117 V 1.327823 2.512616 118 V 1.332554 2.666420 119 V 1.355180 2.527599 120 V 1.375441 2.508699 121 V 1.377173 2.450074 122 V 1.390826 2.814587 123 V 1.427977 2.547615 124 V 1.457497 2.581006 125 V 1.463904 2.703843 126 V 1.538645 2.649700 127 V 1.582761 2.718099 128 V 1.620064 2.781973 129 V 1.661303 2.817214 130 V 1.682043 2.687321 131 V 1.701861 2.848349 132 V 1.718915 2.803440 133 V 1.726807 2.920907 134 V 1.750944 3.005863 135 V 1.820244 3.067795 136 V 1.846678 3.167264 137 V 1.857382 3.068206 138 V 1.858561 3.127954 139 V 1.866866 3.032151 140 V 1.892403 3.101628 141 V 1.908245 3.321466 142 V 1.931060 3.281581 143 V 1.936430 3.300024 144 V 1.938507 3.524163 145 V 1.948323 3.218330 146 V 1.949791 3.419780 147 V 1.974652 3.142651 148 V 2.015210 3.249833 149 V 2.016443 3.263084 150 V 2.043411 3.221144 151 V 2.054648 3.464823 152 V 2.056468 3.319762 153 V 2.073531 3.265927 154 V 2.090766 3.273889 155 V 2.131346 3.338090 156 V 2.149402 3.282808 157 V 2.213994 3.412105 158 V 2.258452 3.421599 159 V 2.264586 3.281311 160 V 2.275284 3.505486 161 V 2.296050 3.342511 162 V 2.300622 3.667823 163 V 2.329236 3.562518 164 V 2.330143 3.621885 165 V 2.356637 3.788262 166 V 2.370273 3.507738 167 V 2.391616 3.454370 168 V 2.421451 3.518657 169 V 2.434289 3.755989 170 V 2.444350 3.691724 171 V 2.448110 3.538557 172 V 2.456396 3.674625 173 V 2.481579 3.631228 174 V 2.482453 3.607503 175 V 2.500930 3.544474 176 V 2.535333 3.701420 177 V 2.541713 3.863613 178 V 2.555621 3.714387 179 V 2.584497 3.667454 180 V 2.594463 3.901807 181 V 2.601197 3.852869 182 V 2.607156 3.711804 183 V 2.631362 3.865454 184 V 2.638879 3.980849 185 V 2.700864 3.827979 186 V 2.725908 4.019881 187 V 2.734467 3.883693 188 V 2.753806 4.054121 189 V 2.774090 4.143036 190 V 2.778547 4.123983 191 V 2.811322 4.113074 192 V 2.826024 3.961655 193 V 2.850338 4.178952 194 V 2.857816 4.577925 195 V 2.898343 4.104343 196 V 2.933176 4.205214 197 V 2.956128 4.302183 198 V 2.972569 4.224847 199 V 3.046704 4.645806 200 V 3.074097 4.513422 201 V 3.113968 4.866604 202 V 3.242756 4.741851 203 V 3.249110 4.962807 204 V 3.265673 4.934500 205 V 3.267939 4.985029 206 V 3.279866 5.143022 207 V 3.326578 5.031935 208 V 3.369765 5.092764 209 V 3.400394 5.056327 210 V 3.430322 5.091828 211 V 3.474828 5.238792 212 V 3.555949 5.205228 213 V 3.636554 5.841058 214 V 3.756707 5.671774 215 V 4.059283 10.853695 216 V 4.188987 10.068672 217 V 4.217256 10.648971 218 V 4.354593 10.265741 219 V 4.417076 9.954799 220 V 4.492108 9.942291 221 V 4.528759 10.275721 222 V 4.577968 10.238878 223 V 4.654970 10.193109 224 V 4.827651 10.589029 225 V 5.038333 11.487156 Total kinetic energy from orbitals= 4.958816426305D+02 Exact polarizability: 122.001 0.000 97.332 -6.359 0.000 86.881 Approx polarizability: 206.156 0.000 182.114 -7.886 0.000 129.079 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.8443 -6.6149 -0.0007 -0.0004 0.0010 1.0586 Low frequencies --- 12.5594 99.4715 123.2040 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6781130 4.9888431 9.1084083 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.8442 99.4668 123.2007 Red. masses -- 6.9483 4.2786 2.4447 Frc consts -- 1.1536 0.0249 0.0219 IR Inten -- 0.4248 0.0079 10.1807 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 1 -0.16 0.00 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 3 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 4 1 -0.16 0.00 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 5 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 6 1 0.15 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 7 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 8 1 0.15 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 9 6 0.00 0.00 -0.02 -0.08 0.15 0.02 0.02 0.00 0.04 10 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.07 11 1 -0.11 0.02 0.10 -0.07 0.10 -0.01 0.05 0.01 0.02 12 6 0.00 0.00 -0.02 0.08 0.15 -0.02 0.02 0.00 0.04 13 1 -0.11 -0.02 0.10 0.07 0.10 0.01 0.05 -0.01 0.02 14 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.07 15 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 16 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 17 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 19 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 20 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 21 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 22 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 23 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 4 5 6 A A A Frequencies -- 135.6635 174.5463 202.8055 Red. masses -- 4.5343 4.1114 1.8504 Frc consts -- 0.0492 0.0738 0.0448 IR Inten -- 0.0177 0.5883 0.0374 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 1 0.16 0.05 0.15 -0.16 0.00 -0.13 0.06 -0.03 0.06 3 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 4 1 -0.16 0.05 -0.15 -0.16 0.00 -0.13 -0.06 -0.03 -0.06 5 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 6 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 7 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 8 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 9 6 0.03 -0.01 -0.05 0.22 0.00 0.11 0.16 0.01 0.05 10 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 11 1 0.20 -0.04 -0.23 0.31 -0.01 0.02 0.42 0.21 -0.10 12 6 -0.03 -0.01 0.05 0.22 0.00 0.11 -0.16 0.01 -0.05 13 1 -0.20 -0.04 0.23 0.31 0.01 0.02 -0.42 0.21 0.10 14 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 15 6 0.00 0.02 0.00 -0.18 0.00 -0.15 0.00 0.00 0.00 16 6 -0.06 -0.07 -0.09 0.02 0.01 0.09 0.01 0.02 0.00 17 6 0.06 -0.07 0.09 0.02 -0.01 0.09 -0.01 0.02 0.00 18 1 0.00 -0.06 0.00 -0.16 0.00 -0.25 0.00 0.05 0.00 19 1 0.09 -0.09 -0.05 0.09 -0.01 0.10 0.00 0.03 0.01 20 1 -0.09 -0.09 0.05 0.09 0.01 0.10 0.00 0.03 -0.01 21 1 0.00 0.21 0.00 -0.28 0.00 -0.13 0.00 -0.05 0.00 22 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.10 0.04 0.01 0.05 23 8 0.08 -0.02 0.18 -0.12 0.00 -0.10 -0.04 0.01 -0.05 7 8 9 A A A Frequencies -- 245.1043 279.5391 370.5930 Red. masses -- 6.9591 4.5365 3.0120 Frc consts -- 0.2463 0.2089 0.2437 IR Inten -- 0.3911 0.2725 0.6265 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.04 0.25 0.00 0.08 0.04 0.00 0.12 2 1 0.02 0.14 0.05 0.46 0.00 0.23 0.14 -0.02 0.18 3 6 -0.02 0.12 -0.04 0.25 0.00 0.08 0.04 0.00 0.12 4 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.14 0.02 0.18 5 6 0.05 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 6 1 -0.01 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 7 6 -0.05 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 8 1 0.01 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 9 6 -0.04 0.07 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 10 1 -0.05 0.10 -0.05 0.00 0.00 -0.14 0.19 0.01 0.28 11 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 12 6 0.04 0.07 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 13 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 14 1 0.05 0.10 0.05 0.00 0.00 -0.14 0.19 -0.01 0.28 15 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 16 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.11 0.00 -0.16 17 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.11 0.00 -0.16 18 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 19 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 20 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 21 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 22 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 23 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 10 11 12 A A A Frequencies -- 508.0327 539.5043 593.4909 Red. masses -- 4.7300 3.9856 3.8641 Frc consts -- 0.7193 0.6835 0.8019 IR Inten -- 6.1510 0.9442 0.0247 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 0.20 0.21 0.14 0.00 -0.03 0.06 -0.16 2 1 0.30 0.03 0.37 0.46 0.05 0.11 -0.17 -0.04 -0.33 3 6 -0.13 -0.05 -0.20 -0.21 0.14 0.00 0.03 0.06 0.16 4 1 -0.30 0.03 -0.37 -0.46 0.05 -0.11 0.17 -0.04 0.33 5 6 -0.11 -0.05 -0.01 0.02 0.03 -0.14 0.10 0.03 -0.01 6 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 7 6 0.11 -0.05 0.01 -0.02 0.03 0.14 -0.10 0.03 0.01 8 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 9 6 0.02 0.12 -0.05 -0.03 -0.14 0.16 -0.01 -0.06 0.04 10 1 -0.01 0.11 -0.18 -0.08 -0.09 0.12 0.05 -0.08 0.25 11 1 -0.10 0.11 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 12 6 -0.02 0.12 0.05 0.03 -0.14 -0.16 0.01 -0.06 -0.04 13 1 0.10 0.11 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 14 1 0.01 0.11 0.18 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 17 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 18 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 20 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 21 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 22 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 23 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 13 14 15 A A A Frequencies -- 595.1495 707.7661 745.3438 Red. masses -- 5.3914 1.2407 5.5099 Frc consts -- 1.1251 0.3662 1.8035 IR Inten -- 0.8536 29.5970 2.0125 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 1 -0.03 -0.21 0.07 0.31 0.03 0.24 0.28 0.07 0.23 3 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 4 1 -0.03 0.21 0.07 0.31 -0.03 0.24 0.28 -0.07 0.23 5 6 -0.02 0.31 -0.02 0.02 0.05 0.01 -0.01 -0.01 0.00 6 1 -0.05 0.30 -0.09 0.39 0.11 0.24 0.20 0.03 0.13 7 6 -0.02 -0.31 -0.02 0.02 -0.05 0.01 -0.01 0.01 0.00 8 1 -0.05 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.03 0.13 9 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 10 1 0.09 0.04 0.04 0.00 0.02 0.01 0.03 -0.04 0.08 11 1 0.14 0.12 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 12 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 13 1 0.14 -0.12 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 14 1 0.09 -0.04 0.04 0.00 -0.02 0.01 0.03 0.04 0.08 15 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.12 0.00 -0.12 16 6 0.05 -0.02 0.07 0.01 0.02 -0.03 -0.09 0.02 0.08 17 6 0.05 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.08 18 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 19 1 0.21 0.00 0.15 -0.27 -0.06 -0.20 0.13 -0.22 -0.04 20 1 0.21 0.00 0.15 -0.27 0.06 -0.20 0.13 0.22 -0.04 21 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 22 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.35 0.00 23 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.35 0.00 16 17 18 A A A Frequencies -- 779.3068 811.9141 832.3494 Red. masses -- 1.2026 1.8209 1.4498 Frc consts -- 0.4303 0.7072 0.5918 IR Inten -- 9.2635 0.0097 19.5226 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.09 -0.04 -0.02 -0.06 -0.01 0.00 2 1 -0.22 -0.09 -0.22 0.13 0.00 0.16 0.14 0.04 0.18 3 6 0.03 0.00 0.03 0.09 -0.04 0.02 0.06 -0.01 0.00 4 1 -0.22 0.09 -0.22 -0.13 0.00 -0.16 -0.14 0.04 -0.18 5 6 0.02 0.05 0.00 -0.02 0.06 -0.01 -0.02 0.02 -0.01 6 1 -0.07 0.03 -0.08 0.47 0.14 0.25 0.18 0.05 0.11 7 6 0.02 -0.05 0.00 0.02 0.06 0.01 0.02 0.02 0.01 8 1 -0.07 -0.03 -0.08 -0.47 0.14 -0.25 -0.18 0.05 -0.11 9 6 0.03 -0.03 0.02 0.03 -0.02 0.02 0.02 -0.01 0.06 10 1 -0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 0.01 -0.06 11 1 -0.16 -0.12 0.15 -0.06 -0.03 0.10 -0.07 0.01 0.16 12 6 0.03 0.03 0.02 -0.03 -0.02 -0.02 -0.02 -0.01 -0.06 13 1 -0.16 0.12 0.15 0.06 -0.03 -0.10 0.07 0.01 -0.16 14 1 -0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 0.01 0.06 15 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.02 0.00 16 6 0.01 0.02 0.01 0.08 0.08 -0.02 -0.08 -0.05 0.04 17 6 0.01 -0.02 0.01 -0.08 0.08 0.02 0.08 -0.05 -0.04 18 1 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.08 0.00 19 1 -0.36 -0.21 -0.31 -0.19 -0.06 -0.23 0.36 0.21 0.41 20 1 -0.36 0.21 -0.31 0.19 -0.06 0.23 -0.36 0.21 -0.41 21 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.06 0.00 22 8 -0.01 0.04 0.00 0.04 -0.05 -0.03 0.01 0.01 -0.01 23 8 -0.01 -0.04 0.00 -0.04 -0.05 0.03 -0.01 0.01 0.01 19 20 21 A A A Frequencies -- 837.2247 851.7604 874.7483 Red. masses -- 2.0569 1.5305 3.3625 Frc consts -- 0.8495 0.6542 1.5159 IR Inten -- 0.0189 0.2198 18.2279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 0.01 -0.01 0.04 0.04 0.02 0.03 2 1 0.00 0.02 0.11 -0.27 0.01 -0.14 -0.14 0.01 -0.11 3 6 -0.05 0.01 0.04 0.01 0.01 0.04 -0.04 0.02 -0.03 4 1 0.00 -0.02 0.11 -0.27 -0.01 -0.14 0.14 0.01 0.11 5 6 -0.03 -0.07 0.04 0.02 -0.06 0.06 0.00 -0.04 0.01 6 1 -0.02 -0.06 0.21 0.13 -0.04 0.20 -0.23 -0.07 -0.10 7 6 -0.03 0.07 0.04 0.02 0.06 0.06 0.00 -0.04 -0.01 8 1 -0.02 0.06 0.21 0.13 0.04 0.20 0.23 -0.07 0.10 9 6 0.11 0.13 -0.09 -0.04 0.07 -0.09 -0.02 0.01 0.01 10 1 -0.09 0.41 -0.35 0.13 -0.15 0.15 -0.01 0.04 0.06 11 1 -0.22 -0.18 0.07 0.21 0.31 -0.21 0.01 0.03 -0.01 12 6 0.11 -0.13 -0.09 -0.04 -0.07 -0.09 0.02 0.01 -0.01 13 1 -0.22 0.18 0.07 0.21 -0.31 -0.21 -0.01 0.03 0.01 14 1 -0.09 -0.41 -0.35 0.13 0.15 0.15 0.01 0.04 -0.06 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 16 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.18 -0.08 17 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.18 0.08 18 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 19 1 0.06 0.05 0.06 -0.19 -0.12 -0.17 0.34 0.38 0.18 20 1 0.06 -0.05 0.06 -0.19 0.12 -0.17 -0.34 0.38 -0.18 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 22 23 24 A A A Frequencies -- 921.8755 946.4580 959.9840 Red. masses -- 2.2158 3.2340 1.2930 Frc consts -- 1.1095 1.7069 0.7021 IR Inten -- 0.4045 51.3147 1.5199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.04 0.01 0.01 0.03 0.03 -0.03 0.04 2 1 -0.21 0.24 0.07 -0.20 0.04 -0.10 -0.24 -0.10 -0.20 3 6 0.04 0.04 -0.04 -0.01 0.01 -0.03 0.03 0.03 0.04 4 1 0.21 0.24 -0.07 0.20 0.04 0.10 -0.24 0.10 -0.20 5 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.04 -0.01 -0.06 6 1 0.05 -0.11 0.25 0.04 -0.03 0.07 0.50 0.07 0.16 7 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.04 0.01 -0.06 8 1 -0.05 -0.11 -0.25 -0.04 -0.03 -0.07 0.50 -0.07 0.16 9 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 10 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 11 1 -0.05 0.20 0.21 0.00 0.06 0.05 -0.01 -0.15 -0.02 12 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 13 1 0.05 0.20 -0.21 0.00 0.06 -0.05 -0.01 0.15 -0.02 14 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 15 6 0.00 -0.05 0.00 0.00 0.33 0.00 -0.01 0.00 0.01 16 6 0.03 0.00 -0.01 -0.04 0.02 0.03 0.00 0.03 -0.03 17 6 -0.03 0.00 0.01 0.04 0.02 -0.03 0.00 -0.03 -0.03 18 1 0.00 -0.12 0.00 0.00 0.48 0.00 0.00 0.00 0.00 19 1 -0.01 -0.10 -0.11 -0.40 0.21 0.07 0.12 0.20 0.15 20 1 0.01 -0.10 0.11 0.40 0.21 -0.07 0.12 -0.20 0.15 21 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 22 8 -0.01 0.03 0.01 -0.02 -0.17 0.03 -0.01 0.02 0.01 23 8 0.01 0.03 -0.01 0.02 -0.17 -0.03 -0.01 -0.02 0.01 25 26 27 A A A Frequencies -- 961.9259 1005.3524 1010.8838 Red. masses -- 1.7947 5.3329 1.7146 Frc consts -- 0.9784 3.1758 1.0323 IR Inten -- 10.6091 19.1979 7.5933 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 1 0.52 0.13 0.33 -0.09 -0.01 -0.03 0.16 0.03 0.28 3 6 0.03 0.04 0.12 0.00 0.01 0.03 0.08 -0.06 -0.05 4 1 -0.52 0.13 -0.33 -0.09 0.01 -0.03 -0.16 0.03 -0.28 5 6 0.01 -0.10 0.01 -0.02 -0.03 -0.04 0.05 0.09 0.04 6 1 -0.11 -0.11 0.02 0.24 0.00 0.02 -0.48 0.00 -0.33 7 6 -0.01 -0.10 -0.01 -0.02 0.03 -0.04 -0.05 0.09 -0.04 8 1 0.11 -0.11 -0.02 0.24 0.00 0.02 0.48 0.00 0.33 9 6 -0.02 0.04 -0.07 0.01 -0.02 0.00 -0.02 -0.03 0.08 10 1 0.02 0.06 0.09 -0.02 0.04 0.00 -0.04 -0.01 0.05 11 1 0.06 0.07 -0.13 -0.04 -0.12 0.00 -0.01 -0.05 0.06 12 6 0.02 0.04 0.07 0.01 0.02 0.00 0.02 -0.03 -0.08 13 1 -0.06 0.07 0.13 -0.04 0.12 0.00 0.01 -0.05 -0.06 14 1 -0.02 0.06 -0.09 -0.02 -0.04 0.00 0.04 -0.01 -0.05 15 6 0.00 0.03 0.00 0.27 0.00 -0.27 0.00 0.02 0.00 16 6 -0.01 0.01 -0.01 -0.21 -0.06 0.18 0.02 0.02 0.01 17 6 0.01 0.01 0.01 -0.21 0.06 0.18 -0.02 0.02 -0.01 18 1 0.00 0.05 0.00 0.27 0.00 -0.26 0.00 0.02 0.00 19 1 -0.06 0.04 0.00 -0.15 -0.25 0.08 -0.08 -0.01 -0.05 20 1 0.06 0.04 0.00 -0.15 0.25 0.08 0.08 -0.01 0.05 21 1 0.00 0.03 0.00 0.26 0.00 -0.26 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 0.05 -0.16 -0.02 -0.01 -0.01 0.00 23 8 0.00 -0.02 0.00 0.05 0.16 -0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1019.5505 1046.9798 1067.8754 Red. masses -- 2.7414 2.0066 2.0183 Frc consts -- 1.6790 1.2960 1.3560 IR Inten -- 5.2795 5.5845 94.0514 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 -0.06 0.03 0.02 -0.06 -0.01 -0.03 0.00 2 1 -0.03 0.06 -0.21 0.01 0.01 -0.08 0.05 -0.08 0.02 3 6 0.11 -0.10 -0.06 -0.03 0.02 0.06 -0.01 0.03 0.00 4 1 -0.03 -0.06 -0.21 -0.01 0.01 0.08 0.05 0.08 0.02 5 6 -0.05 0.13 -0.03 0.07 -0.04 0.05 0.03 0.00 0.04 6 1 -0.14 0.16 0.32 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 7 6 -0.05 -0.13 -0.03 -0.07 -0.04 -0.05 0.03 0.00 0.04 8 1 -0.14 -0.16 0.32 0.13 -0.07 0.06 -0.14 0.03 -0.08 9 6 -0.03 0.15 0.06 0.17 0.02 0.01 0.01 -0.02 -0.02 10 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 0.03 -0.10 -0.07 11 1 -0.04 0.17 0.07 -0.26 -0.05 0.37 0.00 0.12 0.05 12 6 -0.03 -0.15 0.06 -0.17 0.02 -0.01 0.01 0.02 -0.02 13 1 -0.04 -0.17 0.07 0.26 -0.05 -0.37 0.00 -0.12 0.05 14 1 -0.05 -0.32 0.23 0.02 0.13 0.44 0.03 0.10 -0.07 15 6 0.04 0.00 -0.03 0.00 0.01 0.00 0.12 0.00 -0.13 16 6 -0.01 0.03 0.00 0.03 0.01 -0.03 0.04 0.11 -0.03 17 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.04 -0.11 -0.03 18 1 0.04 0.00 -0.04 0.00 -0.02 0.00 0.12 0.00 -0.11 19 1 0.00 0.13 0.09 0.05 0.00 -0.03 -0.29 0.50 0.16 20 1 0.00 -0.13 0.09 -0.05 0.00 0.03 -0.29 -0.50 0.16 21 1 0.02 0.00 -0.03 0.00 -0.05 0.00 0.09 0.00 -0.11 22 8 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.07 0.00 0.06 23 8 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.07 0.00 0.06 31 32 33 A A A Frequencies -- 1092.6398 1107.5031 1152.1167 Red. masses -- 3.2119 1.6987 1.4847 Frc consts -- 2.2592 1.2276 1.1611 IR Inten -- 0.6373 0.6557 6.7049 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 1 -0.01 0.01 -0.02 -0.14 0.46 0.10 0.01 -0.02 -0.01 3 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 4 1 0.01 0.01 0.02 -0.14 -0.46 0.10 0.01 0.02 -0.01 5 6 0.02 -0.01 0.02 -0.04 0.01 0.06 0.00 0.00 0.00 6 1 -0.04 -0.02 -0.01 -0.11 0.03 0.31 -0.02 0.00 0.02 7 6 -0.02 -0.01 -0.02 -0.04 -0.01 0.06 0.00 0.00 0.00 8 1 0.04 -0.02 0.01 -0.11 -0.03 0.31 -0.02 0.00 0.02 9 6 0.03 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 10 1 -0.01 0.04 -0.08 0.01 -0.15 -0.11 0.01 -0.03 -0.02 11 1 -0.04 -0.01 0.07 0.03 -0.25 -0.12 -0.01 0.03 0.02 12 6 -0.03 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 13 1 0.04 -0.01 -0.07 0.03 0.25 -0.12 -0.01 -0.03 0.02 14 1 0.01 0.04 0.08 0.01 0.15 -0.11 0.01 0.03 -0.02 15 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.12 0.00 0.14 16 6 -0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 0.01 17 6 0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 0.01 18 1 0.00 0.17 0.00 0.01 0.00 -0.01 0.27 0.00 -0.65 19 1 -0.58 -0.11 -0.04 -0.03 0.03 0.00 -0.02 0.00 0.01 20 1 0.58 -0.11 0.04 -0.03 -0.03 0.00 -0.02 0.00 0.01 21 1 0.00 0.20 0.00 0.01 0.00 -0.01 -0.61 0.00 0.28 22 8 0.10 0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 -0.05 23 8 -0.10 0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 -0.05 34 35 36 A A A Frequencies -- 1178.5385 1179.0362 1201.7729 Red. masses -- 1.1272 1.1699 1.0529 Frc consts -- 0.9225 0.9582 0.8960 IR Inten -- 41.2182 0.0018 0.0213 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 0.00 0.00 2 1 -0.17 0.38 0.15 -0.16 0.36 0.14 0.00 -0.01 0.00 3 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 0.00 0.00 4 1 -0.17 -0.38 0.15 0.16 0.36 -0.14 0.00 -0.01 0.00 5 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 0.00 0.00 0.00 6 1 0.18 -0.02 -0.37 0.29 -0.05 -0.46 -0.01 0.00 0.02 7 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 0.00 0.00 0.00 8 1 0.18 0.02 -0.37 -0.29 -0.05 0.46 0.01 0.00 -0.02 9 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.06 0.29 0.19 0.01 -0.06 -0.04 0.00 -0.01 0.00 11 1 0.02 -0.03 -0.05 0.01 -0.11 -0.05 0.00 0.01 0.00 12 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.02 0.03 -0.05 -0.01 -0.11 0.05 0.00 0.01 0.00 14 1 -0.06 -0.29 0.19 -0.01 -0.06 0.04 0.00 -0.01 0.00 15 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 16 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.04 0.00 -0.05 0.00 0.02 0.00 0.00 0.70 0.00 19 1 -0.01 -0.02 -0.04 0.00 0.00 -0.01 0.02 -0.03 -0.02 20 1 -0.01 0.02 -0.04 0.00 0.00 0.01 -0.02 -0.03 0.02 21 1 -0.05 0.00 0.01 0.00 -0.02 0.00 0.00 -0.71 0.00 22 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 23 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.02 0.01 0.02 37 38 39 A A A Frequencies -- 1201.9698 1228.2914 1289.4768 Red. masses -- 1.7794 1.2337 1.0925 Frc consts -- 1.5146 1.0967 1.0703 IR Inten -- 201.3619 36.8824 3.1103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 1 0.10 -0.23 -0.09 -0.05 0.13 0.04 -0.02 0.02 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 4 1 0.10 0.23 -0.09 -0.05 -0.13 0.04 0.02 0.02 0.00 5 6 0.02 -0.01 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 6 1 -0.10 -0.01 0.16 0.10 0.02 -0.01 0.01 -0.01 -0.05 7 6 0.02 0.01 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 8 1 -0.10 0.01 0.16 0.10 -0.02 -0.01 -0.01 -0.01 0.05 9 6 -0.02 0.00 0.01 0.04 0.00 0.00 -0.05 -0.01 -0.03 10 1 -0.03 0.05 0.05 0.06 -0.21 -0.20 0.07 -0.40 -0.13 11 1 0.08 -0.31 -0.24 -0.10 0.39 0.32 -0.04 0.51 0.21 12 6 -0.02 0.00 0.01 0.04 0.00 0.00 0.05 -0.01 0.03 13 1 0.08 0.31 -0.24 -0.10 -0.39 0.32 0.04 0.51 -0.21 14 1 -0.03 -0.05 0.05 0.06 0.21 -0.20 -0.07 -0.40 0.13 15 6 0.09 0.00 -0.06 0.03 0.00 -0.03 0.00 0.00 0.00 16 6 0.06 -0.05 -0.05 0.01 -0.02 -0.03 0.00 0.00 0.01 17 6 0.06 0.05 -0.05 0.01 0.02 -0.03 0.00 0.00 -0.01 18 1 0.08 0.00 -0.09 0.03 0.00 -0.03 0.00 -0.01 0.00 19 1 0.28 -0.29 -0.17 0.24 -0.18 -0.09 0.02 -0.03 -0.01 20 1 0.28 0.29 -0.17 0.24 0.18 -0.09 -0.02 -0.03 0.01 21 1 -0.03 0.00 -0.02 0.02 0.00 -0.02 0.00 0.02 0.00 22 8 -0.09 -0.02 0.08 -0.04 -0.01 0.04 0.00 0.00 0.00 23 8 -0.09 0.02 0.08 -0.04 0.01 0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1302.8911 1310.9603 1360.9027 Red. masses -- 1.2653 1.9382 1.3196 Frc consts -- 1.2655 1.9626 1.4399 IR Inten -- 0.0063 5.1666 0.8514 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 0.03 0.02 2 1 -0.01 0.01 0.00 -0.09 0.14 0.09 0.10 -0.23 -0.08 3 6 0.00 0.00 0.00 -0.05 -0.05 0.05 0.02 0.03 -0.02 4 1 0.01 0.01 0.00 -0.09 -0.14 0.09 -0.10 -0.23 0.08 5 6 0.00 0.00 0.00 0.04 0.02 -0.10 -0.02 0.01 0.03 6 1 0.00 0.00 0.00 -0.02 0.02 -0.03 0.16 0.01 -0.27 7 6 0.00 0.00 0.00 0.04 -0.02 -0.10 0.02 0.01 -0.03 8 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.16 0.01 0.27 9 6 0.00 0.00 0.00 -0.01 0.12 0.08 0.02 -0.08 -0.07 10 1 0.01 -0.02 0.00 0.09 -0.42 -0.34 -0.06 0.37 0.28 11 1 -0.01 0.03 0.02 0.08 -0.22 -0.17 -0.08 0.24 0.18 12 6 0.00 0.00 0.00 -0.01 -0.12 0.08 -0.02 -0.08 0.07 13 1 0.01 0.03 -0.02 0.08 0.22 -0.17 0.08 0.24 -0.18 14 1 -0.01 -0.02 0.00 0.09 0.42 -0.34 0.06 0.37 -0.28 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 -0.05 0.02 -0.02 0.01 0.00 0.00 0.00 17 6 -0.06 -0.06 0.05 0.02 0.02 0.01 0.00 0.00 0.00 18 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 0.03 0.00 19 1 -0.38 0.47 0.23 -0.15 0.08 0.04 0.00 0.00 0.00 20 1 0.38 0.47 -0.23 -0.15 -0.08 0.04 0.00 0.00 0.00 21 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 22 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1394.7307 1447.7596 1456.6645 Red. masses -- 1.5802 2.5165 1.3340 Frc consts -- 1.8111 3.1077 1.6677 IR Inten -- 2.6605 75.9171 3.7973 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 2 1 -0.20 0.39 0.16 -0.03 0.05 -0.01 0.00 -0.01 -0.01 3 6 -0.01 -0.06 0.00 0.04 0.06 -0.03 0.00 0.00 0.00 4 1 0.20 0.39 -0.16 -0.03 -0.05 -0.01 0.00 -0.01 0.01 5 6 0.04 0.04 -0.09 -0.03 0.05 0.09 0.00 0.00 0.00 6 1 -0.21 0.05 0.30 0.07 0.03 -0.31 0.01 0.00 0.00 7 6 -0.04 0.04 0.09 -0.03 -0.05 0.09 0.00 0.00 0.00 8 1 0.21 0.05 -0.30 0.07 -0.03 -0.31 -0.01 0.00 0.00 9 6 0.03 -0.04 -0.09 0.00 0.07 0.00 0.00 0.01 0.00 10 1 0.00 0.22 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 11 1 -0.07 0.14 0.10 0.02 -0.24 -0.17 -0.02 -0.02 0.01 12 6 -0.03 -0.04 0.09 0.00 -0.07 0.00 0.00 0.01 0.00 13 1 0.07 0.14 -0.10 0.02 0.24 -0.17 0.02 -0.02 -0.01 14 1 0.00 0.22 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 15 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 -0.06 0.20 0.01 0.04 -0.03 -0.03 17 6 0.00 0.00 0.00 -0.06 -0.20 0.01 -0.04 -0.03 0.03 18 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 19 1 0.01 0.00 0.01 0.37 -0.15 -0.16 -0.10 0.14 0.05 20 1 -0.01 0.00 -0.01 0.37 0.15 -0.16 0.10 0.14 -0.05 21 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.70 0.00 22 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 23 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 46 47 48 A A A Frequencies -- 1475.1592 1503.9008 1524.8237 Red. masses -- 1.9646 1.0957 1.1682 Frc consts -- 2.5189 1.4602 1.6004 IR Inten -- 21.4446 1.2705 5.8950 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.02 -0.01 -0.01 0.01 -0.02 -0.01 2 1 0.20 -0.24 -0.18 -0.01 0.06 0.01 -0.01 0.01 0.01 3 6 0.02 -0.12 -0.03 -0.02 -0.01 0.01 0.01 0.02 -0.01 4 1 0.20 0.24 -0.18 0.01 0.06 -0.01 -0.01 -0.01 0.01 5 6 -0.09 0.00 0.11 -0.01 0.01 0.00 -0.01 0.01 0.01 6 1 0.31 0.00 -0.40 0.01 0.01 -0.02 0.01 0.01 -0.04 7 6 -0.09 0.00 0.11 0.01 0.01 0.00 -0.01 -0.01 0.01 8 1 0.31 0.00 -0.40 -0.01 0.01 0.02 0.01 -0.01 -0.04 9 6 0.01 0.02 -0.01 -0.01 -0.04 0.03 0.01 0.04 -0.05 10 1 0.00 -0.07 -0.18 -0.23 0.26 -0.37 0.23 -0.25 0.36 11 1 0.07 -0.02 -0.10 0.36 0.25 -0.21 -0.36 -0.25 0.20 12 6 0.01 -0.02 -0.01 0.01 -0.04 -0.03 0.01 -0.04 -0.05 13 1 0.07 0.02 -0.10 -0.36 0.25 0.21 -0.36 0.25 0.20 14 1 0.00 0.07 -0.18 0.23 0.26 0.37 0.23 0.25 0.36 15 6 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 16 6 0.02 -0.09 0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 17 6 0.02 0.09 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 18 1 0.01 0.00 0.01 0.00 0.04 0.00 0.01 0.00 -0.08 19 1 -0.13 0.05 0.07 -0.01 0.01 0.00 -0.05 0.02 0.03 20 1 -0.13 -0.05 0.07 0.01 0.01 0.00 -0.05 -0.02 0.03 21 1 -0.02 0.00 0.00 0.00 0.03 0.00 0.08 0.00 -0.02 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1554.5471 1568.2329 1595.2899 Red. masses -- 4.1186 1.0961 3.7622 Frc consts -- 5.8642 1.5883 5.6413 IR Inten -- 9.2041 6.3342 1.9257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.28 0.07 0.00 0.00 0.00 -0.16 0.12 0.16 2 1 0.19 -0.26 -0.12 0.00 0.01 0.00 0.09 -0.45 -0.04 3 6 -0.09 -0.28 0.07 0.00 0.00 0.00 0.16 0.12 -0.16 4 1 0.19 0.26 -0.12 0.00 -0.01 0.00 -0.09 -0.45 0.04 5 6 0.07 -0.10 -0.07 0.00 0.00 0.00 0.15 -0.09 -0.17 6 1 0.07 -0.11 -0.01 0.00 0.00 0.00 -0.14 -0.11 0.25 7 6 0.07 0.10 -0.07 0.00 0.00 0.00 -0.15 -0.09 0.17 8 1 0.07 0.11 -0.01 0.00 0.00 0.00 0.14 -0.11 -0.25 9 6 0.00 -0.03 -0.02 0.00 0.01 0.00 0.02 0.00 -0.03 10 1 0.09 0.00 0.30 0.03 -0.04 0.03 -0.04 0.01 -0.21 11 1 -0.20 -0.02 0.18 -0.04 -0.03 0.03 0.10 0.06 -0.08 12 6 0.00 0.03 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.03 13 1 -0.20 0.02 0.18 -0.04 0.03 0.03 -0.10 0.06 0.08 14 1 0.09 0.00 0.30 0.03 0.04 0.03 0.04 0.01 0.21 15 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 16 6 -0.01 0.17 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 17 6 -0.01 -0.17 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 -0.01 0.00 0.00 -0.09 0.00 0.68 0.00 0.00 0.00 19 1 0.13 -0.07 -0.18 0.00 0.00 0.01 -0.02 0.00 -0.01 20 1 0.13 0.07 -0.18 0.00 0.00 0.01 0.02 0.00 0.01 21 1 -0.01 0.00 0.01 -0.70 0.00 0.12 0.00 0.00 0.00 22 8 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.01 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3005.3580 3017.0612 3035.0115 Red. masses -- 1.0555 1.0723 1.0685 Frc consts -- 5.6171 5.7510 5.7988 IR Inten -- 111.4544 20.9258 71.2499 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 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 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.03 -0.02 0.04 -0.02 0.03 -0.04 10 1 -0.03 -0.01 0.01 0.15 0.05 -0.03 -0.21 -0.08 0.05 11 1 0.01 0.00 0.01 -0.46 0.22 -0.47 0.44 -0.21 0.45 12 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 -0.02 -0.03 -0.04 13 1 0.01 0.00 0.01 0.46 0.22 0.47 0.44 0.21 0.45 14 1 -0.03 0.01 0.01 -0.15 0.05 0.03 -0.21 0.08 0.05 15 6 -0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.52 0.00 0.11 0.00 0.00 0.00 0.02 0.00 0.00 19 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.19 0.00 -0.82 0.00 0.00 0.00 0.01 0.00 0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3047.4144 3067.1736 3085.0631 Red. masses -- 1.1146 1.0917 1.0949 Frc consts -- 6.0988 6.0510 6.1397 IR Inten -- 78.3716 6.6646 35.0976 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 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 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.01 0.00 10 1 0.04 0.02 -0.01 0.62 0.24 -0.18 0.60 0.24 -0.18 11 1 -0.01 0.00 -0.01 0.08 -0.05 0.10 0.14 -0.08 0.16 12 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.01 0.00 13 1 -0.01 0.00 -0.01 -0.08 -0.05 -0.10 0.14 0.08 0.16 14 1 0.04 -0.02 -0.01 -0.62 0.24 0.18 0.60 -0.24 -0.18 15 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.83 0.00 0.15 0.00 0.00 0.00 -0.03 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.10 0.00 0.51 0.00 0.00 0.00 -0.01 0.00 -0.06 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3152.0718 3157.4538 3170.3860 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3875 6.4690 IR Inten -- 5.3681 4.6990 44.0623 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 1 -0.24 -0.24 0.34 -0.15 -0.15 0.21 0.26 0.25 -0.37 3 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 4 1 0.24 -0.24 -0.34 -0.15 0.15 0.21 -0.26 0.25 0.37 5 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 6 1 -0.05 0.51 -0.05 -0.07 0.63 -0.06 -0.05 0.47 -0.04 7 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 8 1 0.05 0.51 0.05 -0.07 -0.63 -0.06 0.05 0.47 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.01 -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 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 14 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3184.5309 3285.0834 3302.0407 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5585 6.9291 7.0755 IR Inten -- 28.1417 0.0123 1.4081 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 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.03 -0.04 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 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 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 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.05 -0.02 -0.04 0.05 17 6 0.00 0.00 0.00 -0.02 0.04 0.05 -0.02 0.04 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 -0.18 -0.43 0.53 0.18 0.43 -0.53 20 1 0.00 0.00 0.00 0.18 -0.43 -0.53 0.18 -0.43 -0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.097121778.535121899.13406 X 0.99987 0.00000 -0.01615 Y 0.00000 1.00000 0.00000 Z 0.01615 0.00000 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) 0.09174 0.04870 0.04561 Rotational constants (GHZ): 1.91161 1.01473 0.95030 1 imaginary frequencies ignored. Zero-point vibrational energy 507720.6 (Joules/Mol) 121.34813 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.11 177.26 195.19 251.13 291.79 (Kelvin) 352.65 402.19 533.20 730.94 776.23 853.90 856.29 1018.32 1072.38 1121.25 1168.16 1197.56 1204.58 1225.49 1258.57 1326.37 1361.74 1381.20 1384.00 1446.48 1454.43 1466.90 1506.37 1536.43 1572.06 1593.45 1657.64 1695.65 1696.37 1729.08 1729.36 1767.24 1855.27 1874.57 1886.18 1958.03 2006.70 2083.00 2095.81 2122.42 2163.78 2193.88 2236.64 2256.33 2295.26 4324.03 4340.87 4366.70 4384.54 4412.97 4438.71 4535.12 4542.87 4561.47 4581.82 4726.50 4750.89 Zero-point correction= 0.193381 (Hartree/Particle) Thermal correction to Energy= 0.202701 Thermal correction to Enthalpy= 0.203645 Thermal correction to Gibbs Free Energy= 0.158971 Sum of electronic and zero-point Energies= -500.313184 Sum of electronic and thermal Energies= -500.303864 Sum of electronic and thermal Enthalpies= -500.302920 Sum of electronic and thermal Free Energies= -500.347594 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.197 36.701 94.024 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.739 23.511 Vibration 1 0.604 1.949 3.465 Vibration 2 0.610 1.930 3.050 Vibration 3 0.613 1.918 2.864 Vibration 4 0.627 1.874 2.386 Vibration 5 0.639 1.836 2.107 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.536 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.756175D-73 -73.121378 -168.368194 Total V=0 0.671912D+16 15.827312 36.443734 Vib (Bot) 0.160465D-86 -86.794621 -199.852000 Vib (Bot) 1 0.206349D+01 0.314603 0.724399 Vib (Bot) 2 0.165749D+01 0.219451 0.505305 Vib (Bot) 3 0.150055D+01 0.176251 0.405832 Vib (Bot) 4 0.115284D+01 0.061768 0.142226 Vib (Bot) 5 0.982124D+00 -0.007834 -0.018038 Vib (Bot) 6 0.798112D+00 -0.097936 -0.225506 Vib (Bot) 7 0.687949D+00 -0.162444 -0.374041 Vib (Bot) 8 0.491065D+00 -0.308861 -0.711178 Vib (Bot) 9 0.321195D+00 -0.493231 -1.135706 Vib (Bot) 10 0.293805D+00 -0.531940 -1.224838 Vib (Bot) 11 0.253279D+00 -0.596402 -1.373265 Vib (Bot) 12 0.252145D+00 -0.598349 -1.377749 Vib (V=0) 0.142584D+03 2.154069 4.959928 Vib (V=0) 1 0.262320D+01 0.418832 0.964397 Vib (V=0) 2 0.223126D+01 0.348551 0.802569 Vib (V=0) 3 0.208166D+01 0.318410 0.733166 Vib (V=0) 4 0.175660D+01 0.244672 0.563378 Vib (V=0) 5 0.160207D+01 0.204683 0.471299 Vib (V=0) 6 0.144180D+01 0.158904 0.365891 Vib (V=0) 7 0.135045D+01 0.130480 0.300441 Vib (V=0) 8 0.120082D+01 0.079477 0.183003 Vib (V=0) 9 0.109428D+01 0.039128 0.090095 Vib (V=0) 10 0.107993D+01 0.033397 0.076898 Vib (V=0) 11 0.106049D+01 0.025507 0.058732 Vib (V=0) 12 0.105998D+01 0.025298 0.058250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639240D+06 5.805664 13.368035 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000279 0.000000076 0.000000602 2 1 -0.000001214 -0.000000615 -0.000000158 3 6 0.000000388 0.000000001 0.000000636 4 1 -0.000001204 0.000000584 -0.000000135 5 6 0.000002006 0.000000626 -0.000000437 6 1 0.000000004 -0.000000954 0.000000104 7 6 0.000002083 -0.000000676 -0.000000470 8 1 -0.000000015 0.000000863 0.000000121 9 6 -0.000001367 0.000000970 0.000000309 10 1 0.000001091 0.000000215 -0.000000279 11 1 -0.000000577 0.000000448 0.000001445 12 6 -0.000001355 -0.000000874 0.000000373 13 1 -0.000000582 -0.000000476 0.000001453 14 1 0.000001105 -0.000000226 -0.000000284 15 6 0.000000255 0.000000063 -0.000000787 16 6 -0.000002368 -0.000001645 0.000000320 17 6 -0.000002363 0.000001790 0.000000383 18 1 0.000000089 -0.000000006 -0.000000570 19 1 -0.000000346 -0.000000512 -0.000000768 20 1 -0.000000324 0.000000447 -0.000000717 21 1 0.000000422 -0.000000018 0.000000914 22 8 0.000002053 0.000000044 -0.000000996 23 8 0.000001940 -0.000000125 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000939 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001816 RMS 0.000000456 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 --- -0.03205 0.00086 0.00113 0.00179 0.00432 Eigenvalues --- 0.00516 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01682 0.01854 0.02075 0.02139 0.02219 Eigenvalues --- 0.02552 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04558 0.04610 0.04894 Eigenvalues --- 0.05118 0.05191 0.05674 0.05846 0.06330 Eigenvalues --- 0.06772 0.07099 0.08787 0.09227 0.11151 Eigenvalues --- 0.11733 0.12331 0.12572 0.15396 0.16267 Eigenvalues --- 0.18245 0.18669 0.23211 0.24159 0.26765 Eigenvalues --- 0.27519 0.29608 0.29934 0.30742 0.32054 Eigenvalues --- 0.32434 0.32849 0.34467 0.35258 0.35280 Eigenvalues --- 0.35451 0.35520 0.36476 0.38066 0.38243 Eigenvalues --- 0.41087 0.41557 0.43793 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.56519 -0.56519 0.16927 -0.16927 -0.14472 D98 D87 D85 R23 D9 1 0.14472 0.11798 -0.11798 0.11512 0.11064 Angle between quadratic step and forces= 78.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R2 2.65862 0.00000 0.00000 0.00001 0.00001 2.65862 R3 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R4 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R5 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R6 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R7 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R8 4.36848 0.00000 0.00000 0.00005 0.00005 4.36852 R9 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R10 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R11 4.36849 0.00000 0.00000 0.00003 0.00003 4.36852 R12 2.06894 0.00000 0.00000 0.00000 0.00000 2.06895 R13 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R14 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R15 4.43077 0.00000 0.00000 -0.00010 -0.00010 4.43067 R16 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R17 2.06894 0.00000 0.00000 0.00000 0.00000 2.06895 R18 4.43077 0.00000 0.00000 -0.00010 -0.00010 4.43067 R19 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 R20 2.07684 0.00000 0.00000 0.00001 0.00001 2.07684 R21 2.69256 0.00000 0.00000 0.00000 0.00000 2.69256 R22 2.69256 0.00000 0.00000 0.00000 0.00000 2.69256 R23 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R24 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R25 2.63215 0.00000 0.00000 0.00000 0.00000 2.63216 R26 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R27 2.63215 0.00000 0.00000 0.00000 0.00000 2.63216 A1 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A2 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A3 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A4 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A5 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 A6 2.09919 0.00000 0.00000 0.00000 0.00000 2.09919 A7 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A8 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A9 1.72885 0.00000 0.00000 -0.00001 -0.00001 1.72883 A10 2.01692 0.00000 0.00000 0.00000 0.00000 2.01692 A11 1.73978 0.00000 0.00000 0.00000 0.00000 1.73978 A12 1.63574 0.00000 0.00000 0.00001 0.00001 1.63575 A13 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A14 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A15 1.72885 0.00000 0.00000 -0.00001 -0.00001 1.72883 A16 2.01692 0.00000 0.00000 0.00000 0.00000 2.01692 A17 1.73978 0.00000 0.00000 0.00000 0.00000 1.73977 A18 1.63574 0.00000 0.00000 0.00002 0.00002 1.63575 A19 1.91050 0.00000 0.00000 0.00000 0.00000 1.91049 A20 1.87874 0.00000 0.00000 0.00000 0.00000 1.87875 A21 1.96740 0.00000 0.00000 0.00000 0.00000 1.96740 A22 1.84455 0.00000 0.00000 0.00000 0.00000 1.84455 A23 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A24 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A25 2.15495 0.00000 0.00000 -0.00002 -0.00002 2.15493 A26 1.96740 0.00000 0.00000 0.00000 0.00000 1.96740 A27 1.87874 0.00000 0.00000 0.00000 0.00000 1.87875 A28 1.91050 0.00000 0.00000 0.00000 0.00000 1.91049 A29 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A30 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A31 1.84455 0.00000 0.00000 0.00000 0.00000 1.84455 A32 2.15494 0.00000 0.00000 -0.00002 -0.00002 2.15493 A33 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A34 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A35 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A36 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A37 1.91812 0.00000 0.00000 0.00001 0.00001 1.91812 A38 1.87364 0.00000 0.00000 -0.00001 -0.00001 1.87364 A39 1.86448 0.00000 0.00000 0.00000 0.00000 1.86448 A40 1.54414 0.00000 0.00000 -0.00002 -0.00002 1.54412 A41 1.86389 0.00000 0.00000 0.00004 0.00004 1.86392 A42 2.21610 0.00000 0.00000 0.00001 0.00001 2.21611 A43 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A44 1.99798 0.00000 0.00000 -0.00001 -0.00001 1.99797 A45 1.86448 0.00000 0.00000 0.00000 0.00000 1.86448 A46 1.54414 0.00000 0.00000 -0.00002 -0.00002 1.54412 A47 1.86389 0.00000 0.00000 0.00004 0.00004 1.86392 A48 2.21610 0.00000 0.00000 0.00000 0.00000 2.21611 A49 1.90214 0.00000 0.00000 0.00000 0.00000 1.90214 A50 1.99798 0.00000 0.00000 -0.00001 -0.00001 1.99797 A51 1.05837 0.00000 0.00000 0.00003 0.00003 1.05840 A52 1.82257 0.00000 0.00000 0.00009 0.00009 1.82265 A53 1.82257 0.00000 0.00000 0.00008 0.00008 1.82265 A54 1.86597 0.00000 0.00000 -0.00001 -0.00001 1.86597 A55 1.86597 0.00000 0.00000 -0.00001 -0.00001 1.86597 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90138 0.00000 0.00000 -0.00001 -0.00001 -2.90138 D3 2.90138 0.00000 0.00000 0.00001 0.00001 2.90138 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.09627 0.00000 0.00000 0.00001 0.00001 -0.09626 D6 -2.78016 0.00000 0.00000 0.00000 0.00000 -2.78016 D7 1.76257 0.00000 0.00000 0.00000 0.00000 1.76256 D8 -2.99651 0.00000 0.00000 0.00000 0.00000 -2.99651 D9 0.60278 0.00000 0.00000 0.00000 0.00000 0.60278 D10 -1.13767 0.00000 0.00000 -0.00001 -0.00001 -1.13768 D11 2.99651 0.00000 0.00000 0.00000 0.00000 2.99651 D12 -0.60278 0.00000 0.00000 0.00000 0.00000 -0.60278 D13 1.13767 0.00000 0.00000 0.00001 0.00001 1.13768 D14 0.09627 0.00000 0.00000 0.00000 0.00000 0.09626 D15 2.78017 0.00000 0.00000 -0.00001 -0.00001 2.78016 D16 -1.76257 0.00000 0.00000 0.00001 0.00001 -1.76256 D17 -0.57097 0.00000 0.00000 0.00000 0.00000 -0.57097 D18 1.53420 0.00000 0.00000 0.00001 0.00001 1.53421 D19 -2.75213 0.00000 0.00000 0.00001 0.00001 -2.75212 D20 3.01251 0.00000 0.00000 0.00000 0.00000 3.01251 D21 -1.16550 0.00000 0.00000 0.00000 0.00000 -1.16549 D22 0.83136 0.00000 0.00000 0.00001 0.00001 0.83136 D23 1.22203 0.00000 0.00000 -0.00001 -0.00001 1.22203 D24 -2.95598 0.00000 0.00000 0.00000 0.00000 -2.95598 D25 -0.95912 0.00000 0.00000 0.00000 0.00000 -0.95912 D26 0.98594 0.00000 0.00000 0.00000 0.00000 0.98594 D27 -1.25424 0.00000 0.00000 0.00001 0.00001 -1.25424 D28 3.01933 0.00000 0.00000 0.00002 0.00002 3.01935 D29 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D30 0.87290 0.00000 0.00000 0.00000 0.00000 0.87291 D31 -1.13671 0.00000 0.00000 0.00001 0.00001 -1.13669 D32 -1.13284 0.00000 0.00000 0.00001 0.00001 -1.13283 D33 2.91016 0.00000 0.00000 0.00001 0.00001 2.91017 D34 0.90055 0.00000 0.00000 0.00002 0.00002 0.90057 D35 2.75212 0.00000 0.00000 0.00000 0.00000 2.75212 D36 -1.53421 0.00000 0.00000 0.00000 0.00000 -1.53421 D37 0.57096 0.00000 0.00000 0.00000 0.00000 0.57097 D38 -0.83136 0.00000 0.00000 0.00000 0.00000 -0.83136 D39 1.16550 0.00000 0.00000 0.00000 0.00000 1.16549 D40 -3.01251 0.00000 0.00000 0.00000 0.00000 -3.01251 D41 0.95912 0.00000 0.00000 0.00000 0.00000 0.95912 D42 2.95598 0.00000 0.00000 0.00000 0.00000 2.95598 D43 -1.22203 0.00000 0.00000 0.00001 0.00001 -1.22203 D44 -0.98594 0.00000 0.00000 -0.00001 -0.00001 -0.98594 D45 1.25425 0.00000 0.00000 -0.00001 -0.00001 1.25424 D46 -3.01933 0.00000 0.00000 -0.00002 -0.00002 -3.01935 D47 -3.11309 0.00000 0.00000 0.00000 0.00000 -3.11309 D48 -0.87290 0.00000 0.00000 -0.00001 -0.00001 -0.87291 D49 1.13671 0.00000 0.00000 -0.00002 -0.00002 1.13669 D50 1.13284 0.00000 0.00000 -0.00001 -0.00001 1.13283 D51 -2.91016 0.00000 0.00000 -0.00001 -0.00001 -2.91017 D52 -0.90055 0.00000 0.00000 -0.00002 -0.00002 -0.90057 D53 -1.77477 0.00000 0.00000 0.00003 0.00003 -1.77474 D54 2.48964 0.00000 0.00000 0.00003 0.00003 2.48967 D55 0.41670 0.00000 0.00000 0.00003 0.00003 0.41673 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.08850 0.00000 0.00000 -0.00001 -0.00001 -2.08850 D58 2.15971 0.00000 0.00000 -0.00001 -0.00001 2.15970 D59 -2.15971 0.00000 0.00000 0.00000 0.00000 -2.15970 D60 2.03498 0.00000 0.00000 0.00000 0.00000 2.03498 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 -2.03497 0.00000 0.00000 0.00000 0.00000 -2.03498 D65 -0.45077 0.00000 0.00000 -0.00003 -0.00003 -0.45080 D66 1.27104 0.00000 0.00000 0.00002 0.00002 1.27106 D67 1.77477 0.00000 0.00000 -0.00002 -0.00002 1.77474 D68 -0.41671 0.00000 0.00000 -0.00002 -0.00002 -0.41673 D69 -2.48965 0.00000 0.00000 -0.00002 -0.00002 -2.48967 D70 0.45077 0.00000 0.00000 0.00003 0.00003 0.45080 D71 -1.27104 0.00000 0.00000 -0.00003 -0.00003 -1.27107 D72 2.59326 0.00000 0.00000 -0.00003 -0.00003 2.59323 D73 -2.59326 0.00000 0.00000 0.00003 0.00003 -2.59323 D74 -1.57745 0.00000 0.00000 -0.00003 -0.00003 -1.57747 D75 -0.48078 0.00000 0.00000 0.00003 0.00003 -0.48075 D76 0.48078 0.00000 0.00000 -0.00003 -0.00003 0.48075 D77 1.57745 0.00000 0.00000 0.00003 0.00003 1.57747 D78 -2.24127 0.00000 0.00000 -0.00012 -0.00012 -2.24140 D79 1.92778 0.00000 0.00000 -0.00012 -0.00012 1.92765 D80 -0.15782 0.00000 0.00000 -0.00013 -0.00013 -0.15795 D81 2.24127 0.00000 0.00000 0.00012 0.00012 2.24140 D82 -1.92778 0.00000 0.00000 0.00012 0.00012 -1.92765 D83 0.15782 0.00000 0.00000 0.00013 0.00013 0.15795 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 -1.76483 0.00000 0.00000 0.00003 0.00003 -1.76480 D86 2.00781 0.00000 0.00000 0.00004 0.00004 2.00786 D87 1.76484 0.00000 0.00000 -0.00003 -0.00003 1.76480 D88 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D89 -2.51053 0.00000 0.00000 0.00001 0.00001 -2.51052 D90 -2.00782 0.00000 0.00000 -0.00004 -0.00004 -2.00786 D91 2.51054 0.00000 0.00000 -0.00001 -0.00001 2.51052 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 -1.90958 0.00000 0.00000 0.00006 0.00006 -1.90952 D94 0.09861 0.00000 0.00000 0.00008 0.00008 0.09869 D95 2.69581 0.00000 0.00000 0.00008 0.00008 2.69589 D96 1.90958 0.00000 0.00000 -0.00006 -0.00006 1.90952 D97 -0.09861 0.00000 0.00000 -0.00008 -0.00008 -0.09869 D98 -2.69581 0.00000 0.00000 -0.00007 -0.00007 -2.69589 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-2.702585D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4069 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3869 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0875 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3869 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0884 -DE/DX = 0.0 ! ! R7 R(5,12) 1.5149 -DE/DX = 0.0 ! ! R8 R(5,16) 2.3117 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5149 -DE/DX = 0.0 ! ! R11 R(7,17) 2.3117 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0948 -DE/DX = 0.0 ! ! R13 R(9,11) 1.098 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,21) 2.3447 -DE/DX = 0.0 ! ! R16 R(12,13) 1.098 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0948 -DE/DX = 0.0 ! ! R18 R(14,21) 2.3447 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0982 -DE/DX = 0.0 ! ! R20 R(15,21) 1.099 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4248 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4248 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3897 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0768 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0768 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8174 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2746 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.4437 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.8174 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.4437 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.2746 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.1838 -DE/DX = 0.0 ! ! A8 A(1,5,12) 120.2101 -DE/DX = 0.0 ! ! A9 A(1,5,16) 99.0557 -DE/DX = 0.0 ! ! A10 A(6,5,12) 115.5612 -DE/DX = 0.0 ! ! A11 A(6,5,16) 99.6819 -DE/DX = 0.0 ! ! A12 A(12,5,16) 93.721 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.1838 -DE/DX = 0.0 ! ! A14 A(3,7,9) 120.2102 -DE/DX = 0.0 ! ! A15 A(3,7,17) 99.0556 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.5612 -DE/DX = 0.0 ! ! A17 A(8,7,17) 99.682 -DE/DX = 0.0 ! ! A18 A(9,7,17) 93.7208 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.4633 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.6441 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.724 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6847 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6999 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.3043 -DE/DX = 0.0 ! ! A25 A(9,10,21) 123.4693 -DE/DX = 0.0 ! ! A26 A(5,12,9) 112.724 -DE/DX = 0.0 ! ! A27 A(5,12,13) 107.6441 -DE/DX = 0.0 ! ! A28 A(5,12,14) 109.4633 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.3043 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6999 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6847 -DE/DX = 0.0 ! ! A32 A(12,14,21) 123.4692 -DE/DX = 0.0 ! ! A33 A(18,15,21) 109.9884 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8304 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8304 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.9 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.9 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3518 -DE/DX = 0.0 ! ! A39 A(5,16,17) 106.8267 -DE/DX = 0.0 ! ! A40 A(5,16,19) 88.4729 -DE/DX = 0.0 ! ! A41 A(5,16,22) 106.7929 -DE/DX = 0.0 ! ! A42 A(17,16,19) 126.9733 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9845 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.4755 -DE/DX = 0.0 ! ! A45 A(7,17,16) 106.8266 -DE/DX = 0.0 ! ! A46 A(7,17,20) 88.4727 -DE/DX = 0.0 ! ! A47 A(7,17,23) 106.7929 -DE/DX = 0.0 ! ! A48 A(16,17,20) 126.9734 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9845 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.4756 -DE/DX = 0.0 ! ! A51 A(10,21,14) 60.6402 -DE/DX = 0.0 ! ! A52 A(10,21,15) 104.4255 -DE/DX = 0.0 ! ! A53 A(14,21,15) 104.4255 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.9123 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.9123 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -166.2366 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 166.2366 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -5.516 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -159.2917 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) 100.9877 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -171.6877 -DE/DX = 0.0 ! ! D9 D(3,1,5,12) 34.5367 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) -65.184 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 171.6875 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) -34.5365 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 65.1838 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) 5.5158 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) 159.2918 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -100.9879 -DE/DX = 0.0 ! ! D17 D(1,5,12,9) -32.7142 -DE/DX = 0.0 ! ! D18 D(1,5,12,13) 87.9034 -DE/DX = 0.0 ! ! D19 D(1,5,12,14) -157.6852 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) 172.6043 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) -66.7781 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) 47.6333 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) 70.0172 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) -169.3652 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) -54.9537 -DE/DX = 0.0 ! ! D26 D(1,5,16,17) 56.4902 -DE/DX = 0.0 ! ! D27 D(1,5,16,19) -71.8629 -DE/DX = 0.0 ! ! D28 D(1,5,16,22) 172.9947 -DE/DX = 0.0 ! ! D29 D(6,5,16,17) 178.3668 -DE/DX = 0.0 ! ! D30 D(6,5,16,19) 50.0138 -DE/DX = 0.0 ! ! D31 D(6,5,16,22) -65.1286 -DE/DX = 0.0 ! ! D32 D(12,5,16,17) -64.9068 -DE/DX = 0.0 ! ! D33 D(12,5,16,19) 166.7401 -DE/DX = 0.0 ! ! D34 D(12,5,16,22) 51.5977 -DE/DX = 0.0 ! ! D35 D(3,7,9,10) 157.6848 -DE/DX = 0.0 ! ! D36 D(3,7,9,11) -87.9037 -DE/DX = 0.0 ! ! D37 D(3,7,9,12) 32.7139 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -47.6334 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 66.778 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -172.6044 -DE/DX = 0.0 ! ! D41 D(17,7,9,10) 54.9536 -DE/DX = 0.0 ! ! D42 D(17,7,9,11) 169.3651 -DE/DX = 0.0 ! ! D43 D(17,7,9,12) -70.0173 -DE/DX = 0.0 ! ! D44 D(3,7,17,16) -56.4901 -DE/DX = 0.0 ! ! D45 D(3,7,17,20) 71.863 -DE/DX = 0.0 ! ! D46 D(3,7,17,23) -172.9947 -DE/DX = 0.0 ! ! D47 D(8,7,17,16) -178.3668 -DE/DX = 0.0 ! ! D48 D(8,7,17,20) -50.0137 -DE/DX = 0.0 ! ! D49 D(8,7,17,23) 65.1287 -DE/DX = 0.0 ! ! D50 D(9,7,17,16) 64.9069 -DE/DX = 0.0 ! ! D51 D(9,7,17,20) -166.74 -DE/DX = 0.0 ! ! D52 D(9,7,17,23) -51.5977 -DE/DX = 0.0 ! ! D53 D(7,9,10,21) -101.687 -DE/DX = 0.0 ! ! D54 D(11,9,10,21) 142.6459 -DE/DX = 0.0 ! ! D55 D(12,9,10,21) 23.8752 -DE/DX = 0.0 ! ! D56 D(7,9,12,5) 0.0002 -DE/DX = 0.0 ! ! D57 D(7,9,12,13) -119.662 -DE/DX = 0.0 ! ! D58 D(7,9,12,14) 123.7425 -DE/DX = 0.0 ! ! D59 D(10,9,12,5) -123.742 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.5958 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0002 -DE/DX = 0.0 ! ! D62 D(11,9,12,5) 119.6625 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0003 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.5953 -DE/DX = 0.0 ! ! D65 D(9,10,21,14) -25.8269 -DE/DX = 0.0 ! ! D66 D(9,10,21,15) 72.8252 -DE/DX = 0.0 ! ! D67 D(5,12,14,21) 101.6867 -DE/DX = 0.0 ! ! D68 D(9,12,14,21) -23.8756 -DE/DX = 0.0 ! ! D69 D(13,12,14,21) -142.6462 -DE/DX = 0.0 ! ! D70 D(12,14,21,10) 25.8271 -DE/DX = 0.0 ! ! D71 D(12,14,21,15) -72.825 -DE/DX = 0.0 ! ! D72 D(18,15,21,10) 148.5829 -DE/DX = 0.0 ! ! D73 D(18,15,21,14) -148.5829 -DE/DX = 0.0 ! ! D74 D(22,15,21,10) -90.381 -DE/DX = 0.0 ! ! D75 D(22,15,21,14) -27.5467 -DE/DX = 0.0 ! ! D76 D(23,15,21,10) 27.5468 -DE/DX = 0.0 ! ! D77 D(23,15,21,14) 90.381 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -128.4155 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 110.4535 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) -9.0424 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 128.4155 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -110.4535 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) 9.0424 -DE/DX = 0.0 ! ! D84 D(5,16,17,7) 0.0 -DE/DX = 0.0 ! ! D85 D(5,16,17,20) -101.1174 -DE/DX = 0.0 ! ! D86 D(5,16,17,23) 115.0393 -DE/DX = 0.0 ! ! D87 D(19,16,17,7) 101.1176 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0003 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) -143.843 -DE/DX = 0.0 ! ! D90 D(22,16,17,7) -115.0394 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) 143.8432 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) -0.0001 -DE/DX = 0.0 ! ! D93 D(5,16,22,15) -109.4111 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) 5.6501 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) 154.4586 -DE/DX = 0.0 ! ! D96 D(7,17,23,15) 109.4111 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) -5.65 -DE/DX = 0.0 ! ! D98 D(20,17,23,15) -154.4588 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RB3LYP|6-31G(d,p)|C9H12O2|TTY115|2 3-Oct-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|C,-0.7496246134,-0.353725569, 0.0003582412|H,-1.2913255612,-0.8945187254,-0.7721525641|C,-0.74964489 35,1.0531534212,0.0002914566|H,-1.291361607,1.5938575511,-0.772270667| C,0.1679886107,-1.0142628166,0.8036375596|H,0.272644054,-2.0937974148, 0.7127137984|C,0.1679480388,1.7137940828,0.8035084831|H,0.2725735417,2 .793322844,0.7124807849|C,0.5698929748,1.128681704,2.1417593005|H,1.54 25617489,1.5335203726,2.4395710559|H,-0.1449714005,1.4916755523,2.8918 930078|C,0.5699132821,-0.4290116592,2.1418338958|H,-0.1449449154,-0.79 19522312,2.8919992055|H,1.5425914072,-0.8337963318,2.4396884304|C,3.76 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PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 11 minutes 57.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 23 19:52:43 2017.