Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7488. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo TS MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 -4.17957 -0.29412 0. C -4.17955 1.11383 -0.00001 H -4.64136 -0.83953 0.81774 H -4.64133 1.65926 0.81773 C -3.7893 -0.94684 -1.16153 H -3.94365 -2.02024 -1.26359 C -3.78926 1.76654 -1.16154 H -3.94363 2.83992 -1.26363 C -2.69884 -0.36145 -2.02675 H -1.72528 -0.72707 -1.63501 H -2.76141 -0.74717 -3.06109 C -2.69883 1.18111 -2.02677 H -2.76142 1.56681 -3.06112 H -1.72526 1.54674 -1.63506 C -5.40237 -0.28984 -2.40837 H -5.07504 -1.00454 -3.13906 C -5.40238 1.10952 -2.40839 H -5.07503 1.82422 -3.13906 O -6.52908 -0.75441 -1.6964 O -6.52908 1.5741 -1.69642 C -7.18384 0.40985 -1.12439 H -8.2294 0.40985 -1.45687 H -7.01748 0.40986 -0.03921 Add virtual bond connecting atoms C15 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C7 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.086 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3884 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.086 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3883 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.142 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1421 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3994 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1471 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.0433 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.8889 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.1469 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.0434 calculate D2E/DX2 analytically ! ! A6 A(4,2,7) 120.889 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.1236 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 120.0054 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 97.5332 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 115.5097 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 98.1065 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 95.2431 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 120.124 calculate D2E/DX2 analytically ! ! A14 A(2,7,12) 120.0061 calculate D2E/DX2 analytically ! ! A15 A(2,7,17) 97.5323 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.5101 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.1046 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 95.2421 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 107.6437 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 111.0933 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 112.8092 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3413 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2087 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4163 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 112.8092 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 111.0932 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 107.6437 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.4164 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.2087 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3412 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 87.8433 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 107.8626 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 101.9212 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7531 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 111.5736 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 109.2169 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.861 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 87.8418 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 101.9211 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.7542 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 109.2173 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 111.574 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 107.1302 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 107.1301 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4975 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0664 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7139 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0663 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7136 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3556 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -169.1187 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 169.118 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) -0.0005 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -169.0594 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 35.4304 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) -65.1031 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -0.0256 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) -155.5359 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) 103.9307 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 169.0565 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,12) -35.429 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,17) 65.1029 calculate D2E/DX2 analytically ! ! D14 D(4,2,7,8) 0.0223 calculate D2E/DX2 analytically ! ! D15 D(4,2,7,12) 155.5369 calculate D2E/DX2 analytically ! ! D16 D(4,2,7,17) -103.9313 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 86.8354 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -158.3142 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -33.7151 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -69.7566 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 45.0938 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.6929 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -171.3339 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -56.4835 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 68.1155 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -169.2699 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 57.2574 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,19) -57.6704 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) -47.2522 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 179.2752 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) 64.3474 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 69.4857 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -63.987 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) -178.9148 calculate D2E/DX2 analytically ! ! D35 D(2,7,12,9) 33.7127 calculate D2E/DX2 analytically ! ! D36 D(2,7,12,13) 158.3118 calculate D2E/DX2 analytically ! ! D37 D(2,7,12,14) -86.8379 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.6912 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -45.0921 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 69.7582 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -68.1164 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 56.4827 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 171.333 calculate D2E/DX2 analytically ! ! D44 D(2,7,17,15) -57.258 calculate D2E/DX2 analytically ! ! D45 D(2,7,17,18) 169.2692 calculate D2E/DX2 analytically ! ! D46 D(2,7,17,20) 57.6697 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -179.2754 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) 47.2517 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) -64.3478 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 63.9868 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -69.486 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) 178.9144 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.0014 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) -124.967 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) 119.6526 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -119.6496 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.382 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0015 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 124.9698 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0014 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.379 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) 0.0003 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) 103.5693 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,20) -110.0081 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) -103.572 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.003 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 146.4197 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) 110.0093 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -146.4217 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.001 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,21) 108.3977 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -159.1885 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -5.5302 calculate D2E/DX2 analytically ! ! D74 D(7,17,20,21) -108.3975 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 5.5287 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 159.1903 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 8.747 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 124.6479 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -108.229 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -8.7464 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -124.6473 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 108.2297 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -4.179567 -0.294118 0.000000 2 6 0 -4.179551 1.113829 -0.000006 3 1 0 -4.641361 -0.839529 0.817742 4 1 0 -4.641335 1.659256 0.817732 5 6 0 -3.789304 -0.946844 -1.161534 6 1 0 -3.943654 -2.020236 -1.263590 7 6 0 -3.789264 1.766538 -1.161537 8 1 0 -3.943629 2.839923 -1.263627 9 6 0 -2.698841 -0.361448 -2.026754 10 1 0 -1.725284 -0.727074 -1.635006 11 1 0 -2.761409 -0.747167 -3.061094 12 6 0 -2.698832 1.181112 -2.026770 13 1 0 -2.761421 1.566811 -3.061117 14 1 0 -1.725260 1.546735 -1.635055 15 6 0 -5.402369 -0.289836 -2.408371 16 1 0 -5.075045 -1.004536 -3.139057 17 6 0 -5.402378 1.109519 -2.408389 18 1 0 -5.075032 1.824217 -3.139061 19 8 0 -6.529083 -0.754408 -1.696403 20 8 0 -6.529079 1.574103 -1.696418 21 6 0 -7.183836 0.409851 -1.124392 22 1 0 -8.229398 0.409851 -1.456873 23 1 0 -7.017483 0.409860 -0.039212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407947 0.000000 3 H 1.086015 2.167392 0.000000 4 H 2.167391 1.086016 2.498785 0.000000 5 C 1.388351 2.397460 2.157557 3.381598 0.000000 6 H 2.152161 3.387426 2.492550 4.284544 1.089224 7 C 2.397459 1.388347 3.381597 2.157554 2.713382 8 H 3.387423 2.152161 4.284541 2.492554 3.791285 9 C 2.510939 2.911469 3.477514 3.993448 1.510101 10 H 2.980638 3.476431 3.812102 4.495981 2.129003 11 H 3.403927 3.852881 4.311394 4.936627 2.169048 12 C 2.911473 2.510942 3.993452 3.477518 2.542825 13 H 3.852873 3.403922 4.936618 4.311391 3.314124 14 H 3.476459 2.980661 4.496011 3.812128 3.271458 15 C 2.701021 3.043975 3.359926 3.845240 2.142018 16 H 3.340697 3.891403 3.983914 4.789579 2.359461 17 C 3.043978 2.701043 3.845238 3.359949 2.895735 18 H 3.891389 3.340689 4.789562 3.983907 3.639023 19 O 2.934259 3.447952 3.145102 3.963615 2.798125 20 O 3.447940 2.934271 3.963597 3.145120 3.761335 21 C 3.284123 3.284137 3.434678 3.434701 3.655797 22 H 4.361099 4.361113 4.428186 4.428209 4.652127 23 H 2.924190 2.924204 2.818031 2.818053 3.677145 6 7 8 9 10 6 H 0.000000 7 C 3.791294 0.000000 8 H 4.860159 1.089223 0.000000 9 C 2.209877 2.542823 3.518613 0.000000 10 H 2.594491 3.271435 4.216924 1.111288 0.000000 11 H 2.499886 3.314139 4.182792 1.105691 1.762863 12 C 3.518615 1.510097 2.209878 1.542560 2.177716 13 H 4.182784 2.169045 2.499880 2.189065 2.892971 14 H 4.216935 2.129001 2.594505 2.177717 2.273809 15 C 2.536268 2.895752 3.637823 2.731268 3.782886 16 H 2.414346 3.639048 4.424614 2.701319 3.682398 17 C 3.637830 2.142067 2.536282 3.101371 4.182370 18 H 4.424616 2.359476 2.414329 3.414768 4.471250 19 O 2.911029 3.761364 4.448717 3.864493 4.804269 20 O 4.448712 2.798163 2.911041 4.304208 5.326878 21 C 4.052589 3.655831 4.052601 4.639433 5.599028 22 H 4.930546 4.652162 4.930559 5.613085 6.605137 23 H 4.105227 3.677171 4.105238 4.816213 5.643275 11 12 13 14 15 11 H 0.000000 12 C 2.189064 0.000000 13 H 2.313978 1.105692 0.000000 14 H 2.892953 1.111289 1.762863 0.000000 15 C 2.758599 3.101358 3.293603 4.182361 0.000000 16 H 2.329212 3.414766 3.459878 4.471249 1.073238 17 C 3.293634 2.731285 2.758591 3.782909 1.399355 18 H 3.459905 2.701315 2.329191 3.682391 2.260592 19 O 4.007219 4.304208 4.630959 5.326888 1.411457 20 O 4.630980 3.864501 4.007206 4.804289 2.291423 21 C 4.964611 4.639439 4.964596 5.599048 2.304732 22 H 5.814733 5.613091 5.814716 6.605154 3.063822 23 H 5.346461 4.816219 5.346448 5.643299 2.951454 16 17 18 19 20 16 H 0.000000 17 C 2.260586 0.000000 18 H 2.828753 1.073234 0.000000 19 O 2.063502 2.291421 3.293149 0.000000 20 O 3.293145 1.411452 2.063499 2.328511 0.000000 21 C 3.241352 2.304729 3.241354 1.453065 1.453067 22 H 3.844500 3.063815 3.844504 2.074595 2.074596 23 H 3.922068 2.951455 3.922064 2.083347 2.083346 21 22 23 21 C 0.000000 22 H 1.097152 0.000000 23 H 1.097857 1.865074 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 -0.600302 0.703963 1.452528 2 6 0 -0.600318 -0.703984 1.452522 3 1 0 -0.138508 1.249374 2.270270 4 1 0 -0.138534 -1.249411 2.270260 5 6 0 -0.990565 1.356689 0.290994 6 1 0 -0.836216 2.430081 0.188938 7 6 0 -0.990605 -1.356693 0.290991 8 1 0 -0.836239 -2.430078 0.188901 9 6 0 -2.081028 0.771293 -0.574226 10 1 0 -3.054585 1.136918 -0.182478 11 1 0 -2.018460 1.157012 -1.608566 12 6 0 -2.081037 -0.771267 -0.574242 13 1 0 -2.018448 -1.156966 -1.608589 14 1 0 -3.054609 -1.136891 -0.182527 15 6 0 0.622500 0.699681 -0.955843 16 1 0 0.295176 1.414381 -1.686529 17 6 0 0.622509 -0.699674 -0.955861 18 1 0 0.295163 -1.414372 -1.686533 19 8 0 1.749214 1.164253 -0.243875 20 8 0 1.749210 -1.164258 -0.243890 21 6 0 2.403967 -0.000005 0.328136 22 1 0 3.449529 -0.000005 -0.004345 23 1 0 2.237614 -0.000014 1.413316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533428 1.0814388 0.9942941 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.134406709382 1.330296990874 2.744880304712 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.134436326365 -1.330337248751 2.744868966355 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -0.261742759219 2.360974613644 4.290188732070 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -0.261790794163 -2.361044701330 4.290169834808 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -1.871897185980 2.563770199211 0.549899150676 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -1.580218429004 4.592187180261 0.357041260459 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -1.871971582798 -2.563778674708 0.549893481498 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.580263536663 -4.592182292029 0.356971340592 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.932573356809 1.457531600788 -1.085129694019 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -5.772329622214 2.148464180082 -0.344833260913 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -3.814337141607 2.186434902530 -3.039749022308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -3.932589686562 -1.457484342760 -1.085159929637 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.814313448159 -2.186349794987 -3.039792486009 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -5.772373976557 -2.148412108419 -0.344925857494 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 1.176354187245 1.322205720857 -1.806281311672 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 0.557801156494 2.672792844208 -3.187077740806 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 1.176371809639 -1.322191991823 -1.806315326743 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 0.557777832973 -2.672775623376 -3.187085299710 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.305534873205 2.200120064928 -0.460856776294 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.305528337420 -2.200128022485 -0.460885122186 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.542839239452 -0.000010305129 0.620087358704 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 6.518665074404 -0.000009845722 -0.008210675684 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 4.228477628072 -0.000027385757 2.670780363589 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1418074068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.615377663411E-02 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.28D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 1 1 C 1S 0.07833 0.31889 0.02255 0.34734 -0.26095 2 1PX 0.00693 -0.04182 0.00276 0.00625 -0.03271 3 1PY -0.01519 -0.05627 0.01637 -0.08246 0.06031 4 1PZ -0.03269 -0.10650 -0.01277 0.00626 -0.00111 5 2 C 1S 0.07833 0.31889 -0.02256 0.34735 -0.26094 6 1PX 0.00693 -0.04182 -0.00276 0.00625 -0.03271 7 1PY 0.01519 0.05627 0.01637 0.08245 -0.06031 8 1PZ -0.03269 -0.10650 0.01277 0.00626 -0.00111 9 3 H 1S 0.02534 0.09111 0.01099 0.14480 -0.11112 10 4 H 1S 0.02534 0.09111 -0.01099 0.14480 -0.11112 11 5 C 1S 0.07847 0.34277 0.04739 0.07195 -0.02305 12 1PX 0.01942 -0.03424 0.01568 0.03921 -0.12763 13 1PY -0.02806 -0.10655 0.00219 -0.03781 0.01318 14 1PZ -0.00058 0.01494 -0.00397 0.14890 -0.11337 15 6 H 1S 0.02763 0.10993 0.02649 0.00900 -0.00931 16 7 C 1S 0.07847 0.34277 -0.04739 0.07197 -0.02302 17 1PX 0.01942 -0.03423 -0.01568 0.03921 -0.12763 18 1PY 0.02806 0.10655 0.00219 0.03781 -0.01317 19 1PZ -0.00058 0.01494 0.00397 0.14890 -0.11338 20 8 H 1S 0.02763 0.10993 -0.02649 0.00901 -0.00930 21 9 C 1S 0.05196 0.35854 0.01636 -0.16232 0.36133 22 1PX 0.01963 0.06176 0.00806 0.01089 -0.05265 23 1PY -0.00818 -0.05601 0.01026 0.02746 -0.06886 24 1PZ 0.00953 0.05334 0.00312 0.05528 -0.03079 25 10 H 1S 0.01688 0.13861 0.00628 -0.06365 0.16933 26 11 H 1S 0.02106 0.13601 0.00916 -0.09986 0.16256 27 12 C 1S 0.05196 0.35854 -0.01637 -0.16231 0.36134 28 1PX 0.01963 0.06176 -0.00807 0.01089 -0.05265 29 1PY 0.00818 0.05601 0.01025 -0.02746 0.06886 30 1PZ 0.00953 0.05335 -0.00312 0.05528 -0.03078 31 13 H 1S 0.02106 0.13601 -0.00917 -0.09985 0.16257 32 14 H 1S 0.01688 0.13861 -0.00628 -0.06365 0.16933 33 15 C 1S 0.29772 0.08228 0.15946 -0.34008 -0.26044 34 1PX 0.13708 -0.09794 0.12178 0.00284 -0.00100 35 1PY -0.07175 -0.01742 0.11267 0.07172 0.05843 36 1PZ 0.09574 -0.00357 0.07638 0.05882 0.00781 37 16 H 1S 0.07465 0.05562 0.06660 -0.15761 -0.09794 38 17 C 1S 0.29772 0.08227 -0.15946 -0.34007 -0.26043 39 1PX 0.13708 -0.09794 -0.12178 0.00284 -0.00100 40 1PY 0.07174 0.01742 0.11267 -0.07173 -0.05843 41 1PZ 0.09574 -0.00357 -0.07638 0.05881 0.00781 42 18 H 1S 0.07465 0.05562 -0.06660 -0.15761 -0.09793 43 19 O 1S 0.46979 -0.14654 0.62343 0.04733 0.07253 44 1PX -0.06624 -0.03277 -0.06257 0.16025 0.15766 45 1PY -0.21022 0.05235 -0.08800 -0.04661 -0.05143 46 1PZ -0.02414 -0.00930 -0.02665 0.13809 0.10541 47 20 O 1S 0.46980 -0.14655 -0.62342 0.04733 0.07252 48 1PX -0.06624 -0.03277 0.06257 0.16025 0.15765 49 1PY 0.21022 -0.05235 -0.08800 0.04661 0.05142 50 1PZ -0.02414 -0.00930 0.02665 0.13809 0.10541 51 21 C 1S 0.32743 -0.12254 0.00001 0.32578 0.30502 52 1PX -0.15187 0.02441 0.00000 0.02602 0.03262 53 1PY 0.00000 0.00000 0.24857 0.00000 0.00000 54 1PZ -0.11809 0.03799 0.00000 0.03216 0.00050 55 22 H 1S 0.09841 -0.04773 0.00000 0.15050 0.14913 56 23 H 1S 0.10656 -0.03309 0.00000 0.16310 0.12539 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S 0.22646 -0.04021 0.13054 -0.27365 -0.19909 2 1PX -0.03161 0.01985 -0.01664 -0.02372 -0.07301 3 1PY 0.16125 0.00340 0.08820 -0.18280 0.22225 4 1PZ -0.09485 -0.00558 -0.01030 0.01482 -0.21603 5 2 C 1S -0.22646 -0.04021 -0.13053 0.27365 -0.19909 6 1PX 0.03161 0.01985 0.01664 0.02371 -0.07301 7 1PY 0.16125 -0.00340 0.08821 -0.18280 -0.22224 8 1PZ 0.09485 -0.00558 0.01031 -0.01482 -0.21604 9 3 H 1S 0.10203 -0.01395 0.07698 -0.17633 -0.13886 10 4 H 1S -0.10203 -0.01395 -0.07698 0.17633 -0.13886 11 5 C 1S 0.45039 -0.01733 0.08678 -0.05583 0.36695 12 1PX -0.02345 0.03109 -0.02983 -0.18350 0.01678 13 1PY 0.01793 -0.00424 -0.00682 0.00336 0.13521 14 1PZ 0.01944 -0.02972 0.10397 -0.23222 -0.02722 15 6 H 1S 0.21565 -0.00747 0.02308 -0.02653 0.25166 16 7 C 1S -0.45039 -0.01733 -0.08680 0.05582 0.36694 17 1PX 0.02344 0.03108 0.02982 0.18350 0.01679 18 1PY 0.01793 0.00424 -0.00681 0.00336 -0.13521 19 1PZ -0.01943 -0.02971 -0.10397 0.23222 -0.02723 20 8 H 1S -0.21565 -0.00747 -0.02309 0.02652 0.25166 21 9 C 1S 0.24940 -0.05802 0.00992 0.35333 -0.14471 22 1PX 0.06396 0.03202 -0.00619 -0.02915 0.16662 23 1PY 0.14715 0.00951 0.00649 0.19064 0.15115 24 1PZ 0.05247 -0.01772 0.03332 -0.03596 0.11407 25 10 H 1S 0.11726 -0.04287 0.01536 0.19981 -0.09837 26 11 H 1S 0.11794 -0.01046 -0.01816 0.21518 -0.09226 27 12 C 1S -0.24939 -0.05801 -0.00992 -0.35333 -0.14471 28 1PX -0.06396 0.03202 0.00618 0.02915 0.16662 29 1PY 0.14715 -0.00951 0.00649 0.19064 -0.15115 30 1PZ -0.05247 -0.01772 -0.03333 0.03596 0.11407 31 13 H 1S -0.11794 -0.01046 0.01816 -0.21518 -0.09226 32 14 H 1S -0.11725 -0.04287 -0.01536 -0.19981 -0.09838 33 15 C 1S 0.08323 0.24793 -0.34474 -0.06169 -0.04213 34 1PX -0.05075 -0.12911 -0.02467 -0.01350 -0.06121 35 1PY 0.05954 -0.21364 -0.23461 -0.04150 0.08077 36 1PZ 0.00332 -0.09960 0.04239 -0.01748 0.03662 37 16 H 1S 0.07485 0.10068 -0.25991 -0.02606 0.01403 38 17 C 1S -0.08325 0.24793 0.34475 0.06169 -0.04212 39 1PX 0.05075 -0.12912 0.02467 0.01350 -0.06120 40 1PY 0.05953 0.21364 -0.23461 -0.04150 -0.08078 41 1PZ -0.00332 -0.09959 -0.04240 0.01748 0.03661 42 18 H 1S -0.07486 0.10068 0.25991 0.02606 0.01404 43 19 O 1S -0.09228 -0.37004 0.11794 0.03478 0.03688 44 1PX -0.05370 0.09854 0.30256 0.08126 0.01437 45 1PY 0.02197 -0.16918 -0.06443 -0.01491 0.03688 46 1PZ -0.02390 0.07997 0.23237 0.04220 0.03674 47 20 O 1S 0.09228 -0.37004 -0.11795 -0.03478 0.03688 48 1PX 0.05371 0.09855 -0.30256 -0.08126 0.01436 49 1PY 0.02197 0.16918 -0.06443 -0.01491 -0.03688 50 1PZ 0.02391 0.07997 -0.23237 -0.04220 0.03673 51 21 C 1S 0.00001 0.44577 0.00000 0.00000 0.03931 52 1PX 0.00000 0.09703 0.00000 0.00000 0.02293 53 1PY -0.06681 0.00000 0.28198 0.06824 0.00001 54 1PZ 0.00000 0.08246 0.00000 0.00000 0.01775 55 22 H 1S 0.00001 0.23733 0.00000 0.00000 0.02863 56 23 H 1S 0.00001 0.23521 0.00000 0.00000 0.01923 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 1 1 C 1S 0.05638 -0.00351 -0.03819 -0.21858 -0.01550 2 1PX 0.08938 0.15545 -0.01924 -0.04434 -0.08018 3 1PY 0.03112 0.11682 -0.17269 -0.12280 0.05491 4 1PZ 0.16899 0.13710 -0.17108 -0.14089 -0.04034 5 2 C 1S 0.05638 -0.00351 -0.03818 0.21858 -0.01549 6 1PX 0.08938 0.15545 -0.01924 0.04434 -0.08019 7 1PY -0.03112 -0.11683 0.17268 -0.12281 -0.05491 8 1PZ 0.16899 0.13710 -0.17107 0.14089 -0.04033 9 3 H 1S 0.14206 0.14867 -0.16091 -0.23332 -0.03043 10 4 H 1S 0.14207 0.14868 -0.16090 0.23333 -0.03042 11 5 C 1S -0.01961 0.00392 -0.05530 0.21927 -0.01727 12 1PX 0.04721 0.08961 0.03973 0.04693 -0.05518 13 1PY 0.14471 0.18803 -0.24657 0.16945 -0.00423 14 1PZ -0.05187 -0.04193 -0.07112 -0.13969 0.12707 15 6 H 1S 0.09547 0.13325 -0.17542 0.23892 -0.02350 16 7 C 1S -0.01961 0.00392 -0.05531 -0.21926 -0.01727 17 1PX 0.04721 0.08961 0.03972 -0.04693 -0.05519 18 1PY -0.14470 -0.18803 0.24657 0.16944 0.00424 19 1PZ -0.05187 -0.04193 -0.07110 0.13969 0.12708 20 8 H 1S 0.09547 0.13326 -0.17543 -0.23892 -0.02351 21 9 C 1S -0.00591 0.01753 -0.00521 -0.17285 0.00363 22 1PX -0.00577 -0.06965 0.17210 0.17833 -0.25754 23 1PY 0.06730 0.07304 -0.13841 -0.06653 -0.01839 24 1PZ -0.14642 -0.15187 -0.00250 0.06941 0.26320 25 10 H 1S -0.01658 0.03093 -0.13472 -0.18360 0.21549 26 11 H 1S 0.11125 0.11453 -0.02554 -0.13291 -0.18416 27 12 C 1S -0.00591 0.01753 -0.00521 0.17285 0.00364 28 1PX -0.00577 -0.06965 0.17209 -0.17833 -0.25754 29 1PY -0.06730 -0.07304 0.13840 -0.06653 0.01839 30 1PZ -0.14642 -0.15187 -0.00250 -0.06943 0.26320 31 13 H 1S 0.11125 0.11453 -0.02554 0.13291 -0.18416 32 14 H 1S -0.01657 0.03093 -0.13471 0.18360 0.21550 33 15 C 1S 0.06104 -0.01203 0.03056 0.04216 0.04330 34 1PX -0.09791 -0.01025 -0.16211 -0.12395 0.17883 35 1PY 0.25563 0.00598 0.10667 0.03081 0.14734 36 1PZ -0.21779 0.18948 0.04909 -0.05839 0.02761 37 16 H 1S 0.25943 -0.07173 0.07372 0.09676 0.02685 38 17 C 1S 0.06104 -0.01203 0.03056 -0.04216 0.04330 39 1PX -0.09791 -0.01026 -0.16210 0.12395 0.17883 40 1PY -0.25563 -0.00598 -0.10667 0.03081 -0.14734 41 1PZ -0.21780 0.18948 0.04909 0.05840 0.02761 42 18 H 1S 0.25944 -0.07173 0.07372 -0.09677 0.02684 43 19 O 1S 0.14881 -0.06999 0.10819 -0.02489 -0.07300 44 1PX 0.08781 -0.24895 -0.10150 0.14147 -0.24226 45 1PY 0.26457 -0.04491 0.20134 -0.04048 0.08583 46 1PZ -0.05531 0.19883 0.18919 0.12618 -0.14516 47 20 O 1S 0.14881 -0.06999 0.10819 0.02488 -0.07301 48 1PX 0.08781 -0.24895 -0.10151 -0.14146 -0.24225 49 1PY -0.26457 0.04490 -0.20134 -0.04046 -0.08583 50 1PZ -0.05531 0.19882 0.18919 -0.12619 -0.14517 51 21 C 1S 0.09629 0.00948 0.03684 0.00000 0.12411 52 1PX 0.26676 -0.28871 -0.05814 0.00000 0.19094 53 1PY 0.00000 0.00000 0.00000 0.16701 0.00000 54 1PZ 0.09171 0.34009 0.35272 -0.00001 0.27746 55 22 H 1S 0.19928 -0.24039 -0.08241 0.00000 0.13927 56 23 H 1S 0.09472 0.25505 0.25132 -0.00001 0.23567 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 1 1 C 1S 0.09958 0.00552 0.00215 -0.02647 -0.04425 2 1PX 0.06430 0.04408 0.01798 0.14590 0.11385 3 1PY 0.05491 -0.05098 0.29071 0.02185 0.18251 4 1PZ 0.09878 -0.07291 -0.24682 0.25082 0.18427 5 2 C 1S -0.09958 0.00552 0.00214 0.02648 -0.04424 6 1PX -0.06429 0.04409 0.01797 -0.14593 0.11382 7 1PY 0.05492 0.05098 -0.29070 0.02186 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-0.03414 0.01708 -0.01053 0.03491 0.05855 28 1PX 0.03129 0.17942 -0.21814 0.07749 0.14397 29 1PY 0.00618 0.04691 0.24548 0.01394 0.19093 30 1PZ 0.10707 -0.24151 -0.20745 0.22346 0.14788 31 13 H 1S -0.09831 0.15928 0.06640 -0.13828 -0.12676 32 14 H 1S -0.01168 -0.17568 0.02270 0.02201 -0.07016 33 15 C 1S 0.18091 -0.06143 0.02392 -0.06248 0.04899 34 1PX -0.19496 0.18870 -0.07548 0.00128 -0.04462 35 1PY 0.11149 0.14501 -0.07097 -0.01388 -0.28125 36 1PZ -0.22523 0.20794 0.01167 0.01384 0.16300 37 16 H 1S 0.30391 -0.09525 -0.01364 -0.03351 -0.18963 38 17 C 1S -0.18091 -0.06143 0.02392 0.06247 0.04900 39 1PX 0.19497 0.18870 -0.07548 -0.00127 -0.04462 40 1PY 0.11148 -0.14502 0.07097 -0.01395 0.28124 41 1PZ 0.22523 0.20793 0.01167 -0.01389 0.16301 42 18 H 1S -0.30391 -0.09524 -0.01365 0.03356 -0.18962 43 19 O 1S -0.07567 -0.13711 0.04707 0.04419 0.09147 44 1PX 0.26901 -0.22102 0.06211 -0.01507 -0.01142 45 1PY -0.11727 -0.07381 0.07421 0.12656 0.21934 46 1PZ 0.16608 -0.25080 0.05354 0.01559 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0.00000 0.01183 56 23 H 1S 0.03522 -0.02377 -0.00001 0.00000 -0.02315 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S -0.30076 0.02675 -0.21101 0.27895 -0.31047 2 1PX 0.02917 0.02402 -0.00493 0.08590 -0.08616 3 1PY -0.04565 0.04492 0.02853 -0.18329 -0.25044 4 1PZ 0.12392 0.06974 0.07192 0.17018 -0.10025 5 2 C 1S 0.30073 0.02674 0.21101 -0.27898 -0.31045 6 1PX -0.02918 0.02402 0.00492 -0.08591 -0.08619 7 1PY -0.04562 -0.04491 0.02853 -0.18326 0.25051 8 1PZ -0.12395 0.06975 -0.07193 -0.17019 -0.10031 9 3 H 1S 0.16393 -0.10098 0.09618 -0.25885 0.41096 10 4 H 1S -0.16387 -0.10098 -0.09617 0.25888 0.41103 11 5 C 1S 0.28307 -0.16816 0.06242 0.20132 0.11943 12 1PX 0.03031 0.03766 0.07970 0.03106 0.11791 13 1PY 0.01506 -0.23358 -0.07725 0.28181 0.07707 14 1PZ 0.17190 0.07483 0.13977 -0.02049 0.18152 15 6 H 1S -0.21882 0.32319 0.02744 -0.35930 -0.14050 16 7 C 1S -0.28313 -0.16814 -0.06243 -0.20132 0.11943 17 1PX -0.03033 0.03766 -0.07970 -0.03105 0.11793 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0.03491 0.07030 0.02590 0.03607 38 17 C 1S 0.02093 -0.01840 0.02275 0.00305 -0.01989 39 1PX -0.02975 -0.00657 -0.00790 -0.01243 -0.00022 40 1PY -0.04307 0.01633 -0.03879 -0.02333 0.01864 41 1PZ -0.03080 0.00901 -0.02847 -0.00087 0.00409 42 18 H 1S -0.07057 0.03492 -0.07031 -0.02590 0.03608 43 19 O 1S -0.00405 0.00142 -0.00122 -0.00010 0.00158 44 1PX -0.00107 -0.00411 -0.00379 -0.00609 -0.00542 45 1PY 0.00843 -0.00188 0.00330 0.00527 0.00099 46 1PZ -0.00068 -0.00573 -0.00625 0.00135 -0.00657 47 20 O 1S 0.00405 0.00142 0.00122 0.00010 0.00158 48 1PX 0.00107 -0.00411 0.00379 0.00609 -0.00542 49 1PY 0.00844 0.00188 0.00331 0.00527 -0.00099 50 1PZ 0.00068 -0.00573 0.00625 -0.00135 -0.00657 51 21 C 1S 0.00000 -0.00031 0.00000 0.00000 0.01391 52 1PX 0.00000 0.00087 0.00000 0.00000 -0.00217 53 1PY 0.00871 0.00000 0.00804 0.00699 0.00000 54 1PZ 0.00000 -0.00204 0.00000 0.00000 0.01400 55 22 H 1S 0.00000 -0.00031 0.00000 0.00000 -0.00188 56 23 H 1S 0.00000 0.00439 0.00000 0.00000 -0.02795 56 V 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0.142178 15 C 0.006139 16 H 0.174671 17 C 0.006132 18 H 0.174672 19 O -0.425877 20 O -0.425871 21 C 0.213448 22 H 0.128096 23 H 0.126329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031159 2 C -0.031152 5 C 0.035401 7 C 0.035394 9 C 0.006887 12 C 0.006889 15 C 0.180810 17 C 0.180804 19 O -0.425877 20 O -0.425871 21 C 0.467874 APT charges: 1 1 C -0.174471 2 C -0.174464 3 H 0.143312 4 H 0.143312 5 C -0.096657 6 H 0.132058 7 C -0.096665 8 H 0.132059 9 C -0.264555 10 H 0.142178 11 H 0.129263 12 C -0.264552 13 H 0.129263 14 H 0.142178 15 C 0.006139 16 H 0.174671 17 C 0.006132 18 H 0.174672 19 O -0.425877 20 O -0.425871 21 C 0.213448 22 H 0.128096 23 H 0.126329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031159 2 C -0.031152 5 C 0.035401 7 C 0.035394 9 C 0.006887 12 C 0.006889 15 C 0.180810 17 C 0.180804 19 O -0.425877 20 O -0.425871 21 C 0.467874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0000 Z= -0.8205 Tot= 1.4153 N-N= 3.821418074068D+02 E-N=-6.880762135455D+02 KE=-3.752891411097D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023683 2 O -1.086769 -1.118408 3 O -1.057416 -0.868342 4 O -0.964275 -0.969614 5 O -0.953676 -0.967475 6 O -0.944924 -0.984036 7 O -0.867809 -0.803185 8 O -0.801064 -0.735997 9 O -0.787717 -0.817656 10 O -0.765503 -0.794923 11 O -0.658266 -0.633346 12 O -0.634236 -0.606765 13 O -0.621557 -0.602765 14 O -0.602478 -0.640957 15 O -0.583670 -0.555583 16 O -0.567807 -0.543472 17 O -0.552640 -0.507343 18 O -0.528806 -0.499504 19 O -0.502932 -0.527583 20 O -0.499279 -0.493998 21 O -0.493850 -0.487797 22 O -0.486209 -0.342747 23 O -0.463798 -0.415813 24 O -0.461720 -0.470802 25 O -0.443940 -0.403945 26 O -0.429387 -0.448086 27 O -0.423917 -0.445393 28 O -0.388793 -0.382056 29 O -0.308445 -0.370856 30 O -0.298955 -0.302326 31 V 0.016327 -0.300423 32 V 0.017881 -0.285181 33 V 0.061142 -0.190745 34 V 0.083465 -0.151132 35 V 0.089342 -0.257396 36 V 0.113459 -0.133734 37 V 0.143963 -0.214547 38 V 0.148815 -0.227470 39 V 0.162428 -0.159864 40 V 0.168107 -0.154094 41 V 0.173745 -0.219008 42 V 0.184887 -0.270748 43 V 0.185583 -0.196645 44 V 0.188629 -0.267245 45 V 0.192293 -0.245691 46 V 0.199761 -0.226002 47 V 0.207498 -0.259822 48 V 0.208362 -0.240236 49 V 0.212162 -0.257049 50 V 0.217983 -0.270277 51 V 0.219138 -0.261652 52 V 0.227082 -0.263243 53 V 0.230032 -0.261825 54 V 0.236029 -0.243490 55 V 0.239533 -0.246723 56 V 0.241072 -0.215539 Total kinetic energy from orbitals=-3.752891411097D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.128 0.000 83.075 -0.860 0.001 68.594 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 0.000000439 -0.000002072 -0.000002490 2 6 0.000000500 0.000001844 -0.000001374 3 1 0.000000076 0.000000210 -0.000000265 4 1 0.000000035 -0.000000262 -0.000000410 5 6 0.000002437 0.000000340 0.000004226 6 1 -0.000000607 0.000000500 -0.000000318 7 6 -0.000000123 0.000000397 0.000002289 8 1 0.000000960 0.000000267 0.000000749 9 6 -0.000000982 -0.000000334 -0.000000280 10 1 0.000000050 -0.000000039 0.000000076 11 1 -0.000000086 -0.000000097 -0.000000101 12 6 0.000000027 0.000000352 -0.000000274 13 1 -0.000000025 -0.000000023 0.000000096 14 1 -0.000000018 -0.000000047 -0.000000001 15 6 -0.000002562 0.000002502 -0.000002542 16 1 0.000000290 0.000000104 0.000001260 17 6 -0.000001499 -0.000003946 -0.000000754 18 1 0.000000562 0.000000408 0.000000238 19 8 0.000000275 0.000000309 0.000000053 20 8 -0.000000153 -0.000000441 0.000000163 21 6 0.000000673 0.000000115 -0.000000460 22 1 -0.000000218 -0.000000057 -0.000000087 23 1 -0.000000052 -0.000000031 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004226 RMS 0.000001146 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002703 RMS 0.000000448 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 --- -0.09659 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03296 0.03745 0.04072 Eigenvalues --- 0.04608 0.04632 0.05592 0.05695 0.05786 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07186 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26373 0.26775 0.26809 Eigenvalues --- 0.26986 0.27618 0.28278 0.31242 0.32360 Eigenvalues --- 0.32604 0.34189 0.34695 0.38083 0.42073 Eigenvalues --- 0.49367 0.51817 0.57761 Eigenvectors required to have negative eigenvalues: R8 R11 R18 R1 R3 1 0.59100 0.59097 -0.15914 0.15654 -0.14129 R5 D67 D69 D72 D76 1 -0.14128 0.13940 -0.13940 -0.11095 0.11094 RFO step: Lambda0=1.541046388D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000872 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 2.66063 0.00000 0.00000 0.00000 0.00000 2.66063 R2 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R3 2.62360 0.00000 0.00000 0.00000 0.00000 2.62360 R4 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R5 2.62360 0.00000 0.00000 0.00000 0.00000 2.62360 R6 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R7 2.85368 0.00000 0.00000 0.00000 0.00000 2.85367 R8 4.04783 0.00000 0.00000 0.00002 0.00002 4.04785 R9 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R10 2.85367 0.00000 0.00000 0.00000 0.00000 2.85367 R11 4.04792 0.00000 0.00000 -0.00007 -0.00007 4.04785 R12 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R13 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R14 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R15 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R16 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R17 2.02813 0.00000 0.00000 0.00000 0.00000 2.02812 R18 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R19 2.66727 0.00000 0.00000 0.00000 0.00000 2.66726 R20 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R21 2.66726 0.00000 0.00000 0.00001 0.00001 2.66726 R22 2.74589 0.00000 0.00000 0.00000 0.00000 2.74589 R23 2.74590 0.00000 0.00000 0.00000 0.00000 2.74589 R24 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A2 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A3 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A4 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A5 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A6 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A7 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A8 2.09449 0.00000 0.00000 0.00001 0.00001 2.09450 A9 1.70228 0.00000 0.00000 -0.00001 -0.00001 1.70227 A10 2.01602 0.00000 0.00000 0.00000 0.00000 2.01603 A11 1.71228 0.00000 0.00000 -0.00001 -0.00001 1.71228 A12 1.66231 0.00000 0.00000 -0.00001 -0.00001 1.66230 A13 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A14 2.09450 0.00000 0.00000 -0.00001 -0.00001 2.09450 A15 1.70226 0.00000 0.00000 0.00001 0.00001 1.70227 A16 2.01603 0.00000 0.00000 -0.00001 -0.00001 2.01603 A17 1.71225 0.00000 0.00000 0.00003 0.00003 1.71228 A18 1.66229 0.00000 0.00000 0.00001 0.00001 1.66230 A19 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A20 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A21 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A22 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A23 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A24 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A25 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A26 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A27 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A28 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A29 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A30 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A31 1.53316 0.00000 0.00000 -0.00001 -0.00001 1.53314 A32 1.88256 0.00000 0.00000 -0.00001 -0.00001 1.88255 A33 1.77886 0.00000 0.00000 0.00001 0.00001 1.77887 A34 2.29953 0.00000 0.00000 0.00001 0.00001 2.29954 A35 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A36 1.90619 0.00000 0.00000 0.00000 0.00000 1.90620 A37 1.88253 0.00000 0.00000 0.00002 0.00002 1.88255 A38 1.53313 0.00000 0.00000 0.00001 0.00001 1.53314 A39 1.77886 0.00000 0.00000 0.00001 0.00001 1.77887 A40 2.29954 0.00000 0.00000 -0.00001 -0.00001 2.29954 A41 1.90620 0.00000 0.00000 0.00000 0.00000 1.90620 A42 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94733 A43 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A44 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A45 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A46 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A47 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A48 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A49 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.95168 0.00000 0.00000 0.00000 0.00000 -2.95167 D3 2.95167 0.00000 0.00000 0.00001 0.00001 2.95167 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -2.95064 0.00000 0.00000 0.00002 0.00002 -2.95063 D6 0.61838 0.00000 0.00000 -0.00001 -0.00001 0.61837 D7 -1.13626 0.00000 0.00000 0.00000 0.00000 -1.13626 D8 -0.00045 0.00000 0.00000 0.00002 0.00002 -0.00043 D9 -2.71461 0.00000 0.00000 0.00000 0.00000 -2.71462 D10 1.81393 0.00000 0.00000 0.00001 0.00001 1.81394 D11 2.95059 0.00000 0.00000 0.00004 0.00004 2.95063 D12 -0.61835 0.00000 0.00000 -0.00002 -0.00002 -0.61837 D13 1.13626 0.00000 0.00000 0.00000 0.00000 1.13626 D14 0.00039 0.00000 0.00000 0.00004 0.00004 0.00043 D15 2.71463 0.00000 0.00000 -0.00001 -0.00001 2.71462 D16 -1.81394 0.00000 0.00000 0.00000 0.00000 -1.81394 D17 1.51556 0.00000 0.00000 0.00002 0.00002 1.51558 D18 -2.76310 0.00000 0.00000 0.00002 0.00002 -2.76308 D19 -0.58844 0.00000 0.00000 0.00002 0.00002 -0.58842 D20 -1.21748 0.00000 0.00000 0.00000 0.00000 -1.21749 D21 0.78704 0.00000 0.00000 0.00000 0.00000 0.78703 D22 2.96170 0.00000 0.00000 0.00000 0.00000 2.96170 D23 -2.99034 0.00000 0.00000 0.00001 0.00001 -2.99033 D24 -0.98582 0.00000 0.00000 0.00001 0.00001 -0.98582 D25 1.18884 0.00000 0.00000 0.00001 0.00001 1.18885 D26 -2.95432 0.00000 0.00000 0.00000 0.00000 -2.95431 D27 0.99933 0.00000 0.00000 0.00000 0.00000 0.99933 D28 -1.00654 0.00000 0.00000 0.00000 0.00000 -1.00654 D29 -0.82471 0.00000 0.00000 0.00000 0.00000 -0.82470 D30 3.12894 0.00000 0.00000 0.00000 0.00000 3.12894 D31 1.12307 0.00000 0.00000 0.00000 0.00000 1.12307 D32 1.21275 0.00000 0.00000 0.00000 0.00000 1.21276 D33 -1.11678 0.00000 0.00000 0.00000 0.00000 -1.11678 D34 -3.12265 0.00000 0.00000 0.00000 0.00000 -3.12265 D35 0.58840 0.00000 0.00000 0.00002 0.00002 0.58842 D36 2.76306 0.00000 0.00000 0.00002 0.00002 2.76308 D37 -1.51561 0.00000 0.00000 0.00002 0.00002 -1.51558 D38 -2.96167 0.00000 0.00000 -0.00002 -0.00002 -2.96169 D39 -0.78701 0.00000 0.00000 -0.00003 -0.00003 -0.78703 D40 1.21751 0.00000 0.00000 -0.00002 -0.00002 1.21749 D41 -1.18886 0.00000 0.00000 0.00001 0.00001 -1.18885 D42 0.98581 0.00000 0.00000 0.00001 0.00001 0.98582 D43 2.99033 0.00000 0.00000 0.00001 0.00001 2.99033 D44 -0.99934 0.00000 0.00000 0.00001 0.00001 -0.99933 D45 2.95431 0.00000 0.00000 0.00001 0.00001 2.95431 D46 1.00653 0.00000 0.00000 0.00001 0.00001 1.00654 D47 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12894 D48 0.82470 0.00000 0.00000 0.00000 0.00000 0.82470 D49 -1.12308 0.00000 0.00000 0.00001 0.00001 -1.12307 D50 1.11678 0.00000 0.00000 0.00000 0.00000 1.11678 D51 -1.21276 0.00000 0.00000 0.00000 0.00000 -1.21276 D52 3.12265 0.00000 0.00000 0.00001 0.00001 3.12265 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 -2.18108 0.00000 0.00000 -0.00002 -0.00002 -2.18111 D55 2.08833 0.00000 0.00000 -0.00003 -0.00003 2.08831 D56 -2.08828 0.00000 0.00000 -0.00003 -0.00003 -2.08831 D57 2.01380 0.00000 0.00000 -0.00002 -0.00002 2.01377 D58 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D59 2.18113 0.00000 0.00000 -0.00003 -0.00003 2.18111 D60 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D61 -2.01374 0.00000 0.00000 -0.00003 -0.00003 -2.01377 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 1.80762 0.00000 0.00000 0.00002 0.00002 1.80765 D64 -1.92000 0.00000 0.00000 -0.00002 -0.00002 -1.92002 D65 -1.80767 0.00000 0.00000 0.00002 0.00002 -1.80765 D66 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D67 2.55551 0.00000 0.00000 0.00001 0.00001 2.55551 D68 1.92003 0.00000 0.00000 0.00000 0.00000 1.92002 D69 -2.55554 0.00000 0.00000 0.00003 0.00003 -2.55551 D70 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D71 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 D72 -2.77836 0.00000 0.00000 -0.00001 -0.00001 -2.77837 D73 -0.09652 0.00000 0.00000 0.00001 0.00001 -0.09651 D74 -1.89189 0.00000 0.00000 0.00000 0.00000 -1.89190 D75 0.09649 0.00000 0.00000 0.00001 0.00001 0.09651 D76 2.77840 0.00000 0.00000 -0.00002 -0.00002 2.77837 D77 0.15266 0.00000 0.00000 0.00000 0.00000 0.15266 D78 2.17552 0.00000 0.00000 0.00000 0.00000 2.17551 D79 -1.88895 0.00000 0.00000 -0.00001 -0.00001 -1.88896 D80 -0.15265 0.00000 0.00000 -0.00001 -0.00001 -0.15266 D81 -2.17551 0.00000 0.00000 -0.00001 -0.00001 -2.17551 D82 1.88897 0.00000 0.00000 -0.00001 -0.00001 1.88896 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.555068D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 -DE/DX = 0.0 ! ! R2 R(1,3) 1.086 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3884 -DE/DX = 0.0 ! ! R4 R(2,4) 1.086 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3883 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0892 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5101 -DE/DX = 0.0 ! ! R8 R(5,15) 2.142 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0892 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5101 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1421 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1113 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1057 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1057 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1113 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0732 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3994 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4115 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0732 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4115 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1471 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.0433 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.8889 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.1469 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.0434 -DE/DX = 0.0 ! ! A6 A(4,2,7) 120.889 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.1236 -DE/DX = 0.0 ! ! A8 A(1,5,9) 120.0054 -DE/DX = 0.0 ! ! A9 A(1,5,15) 97.5332 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.5097 -DE/DX = 0.0 ! ! A11 A(6,5,15) 98.1065 -DE/DX = 0.0 ! ! A12 A(9,5,15) 95.2431 -DE/DX = 0.0 ! ! A13 A(2,7,8) 120.124 -DE/DX = 0.0 ! ! A14 A(2,7,12) 120.0061 -DE/DX = 0.0 ! ! A15 A(2,7,17) 97.5323 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.5101 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.1046 -DE/DX = 0.0 ! ! A18 A(12,7,17) 95.2421 -DE/DX = 0.0 ! ! A19 A(5,9,10) 107.6437 -DE/DX = 0.0 ! ! A20 A(5,9,11) 111.0933 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.8092 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3413 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2087 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4163 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.8092 -DE/DX = 0.0 ! ! A26 A(7,12,13) 111.0932 -DE/DX = 0.0 ! ! A27 A(7,12,14) 107.6437 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.4164 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.2087 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3412 -DE/DX = 0.0 ! ! A31 A(5,15,16) 87.8433 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.8626 -DE/DX = 0.0 ! ! A33 A(5,15,19) 101.9212 -DE/DX = 0.0 ! ! A34 A(16,15,17) 131.7531 -DE/DX = 0.0 ! ! A35 A(16,15,19) 111.5736 -DE/DX = 0.0 ! ! A36 A(17,15,19) 109.2169 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.861 -DE/DX = 0.0 ! ! A38 A(7,17,18) 87.8418 -DE/DX = 0.0 ! ! A39 A(7,17,20) 101.9211 -DE/DX = 0.0 ! ! A40 A(15,17,18) 131.7542 -DE/DX = 0.0 ! ! A41 A(15,17,20) 109.2173 -DE/DX = 0.0 ! ! A42 A(18,17,20) 111.574 -DE/DX = 0.0 ! ! A43 A(15,19,21) 107.1302 -DE/DX = 0.0 ! ! A44 A(17,20,21) 107.1301 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.4975 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.0664 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.7139 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.0663 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.7136 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.3556 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -169.1187 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 169.118 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) -0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -169.0594 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 35.4304 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) -65.1031 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -0.0256 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) -155.5359 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) 103.9307 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 169.0565 -DE/DX = 0.0 ! ! D12 D(1,2,7,12) -35.429 -DE/DX = 0.0 ! ! D13 D(1,2,7,17) 65.1029 -DE/DX = 0.0 ! ! D14 D(4,2,7,8) 0.0223 -DE/DX = 0.0 ! ! D15 D(4,2,7,12) 155.5369 -DE/DX = 0.0 ! ! D16 D(4,2,7,17) -103.9313 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 86.8354 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -158.3142 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -33.7151 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -69.7566 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 45.0938 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.6929 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -171.3339 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -56.4835 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 68.1155 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -169.2699 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 57.2574 -DE/DX = 0.0 ! ! D28 D(1,5,15,19) -57.6704 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -47.2522 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 179.2752 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) 64.3474 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 69.4857 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -63.987 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) -178.9148 -DE/DX = 0.0 ! ! D35 D(2,7,12,9) 33.7127 -DE/DX = 0.0 ! ! D36 D(2,7,12,13) 158.3118 -DE/DX = 0.0 ! ! D37 D(2,7,12,14) -86.8379 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.6912 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -45.0921 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 69.7582 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -68.1164 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 56.4827 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 171.333 -DE/DX = 0.0 ! ! D44 D(2,7,17,15) -57.258 -DE/DX = 0.0 ! ! D45 D(2,7,17,18) 169.2692 -DE/DX = 0.0 ! ! D46 D(2,7,17,20) 57.6697 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -179.2754 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 47.2517 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) -64.3478 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 63.9868 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -69.486 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) 178.9144 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0014 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) -124.967 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) 119.6526 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -119.6496 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.382 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0015 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 124.9698 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0014 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.379 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) 0.0003 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) 103.5693 -DE/DX = 0.0 ! ! D64 D(5,15,17,20) -110.0081 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) -103.572 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.003 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 146.4197 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) 110.0093 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -146.4217 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.001 -DE/DX = 0.0 ! ! D71 D(5,15,19,21) 108.3977 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -159.1885 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -5.5302 -DE/DX = 0.0 ! ! D74 D(7,17,20,21) -108.3975 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 5.5287 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 159.1903 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 8.747 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 124.6479 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -108.229 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -8.7464 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -124.6473 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 108.2297 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.179567 -0.294118 0.000000 2 6 0 -4.179551 1.113829 -0.000006 3 1 0 -4.641361 -0.839529 0.817742 4 1 0 -4.641335 1.659256 0.817732 5 6 0 -3.789304 -0.946844 -1.161534 6 1 0 -3.943654 -2.020236 -1.263590 7 6 0 -3.789264 1.766538 -1.161537 8 1 0 -3.943629 2.839923 -1.263627 9 6 0 -2.698841 -0.361448 -2.026754 10 1 0 -1.725284 -0.727074 -1.635006 11 1 0 -2.761409 -0.747167 -3.061094 12 6 0 -2.698832 1.181112 -2.026770 13 1 0 -2.761421 1.566811 -3.061117 14 1 0 -1.725260 1.546735 -1.635055 15 6 0 -5.402369 -0.289836 -2.408371 16 1 0 -5.075045 -1.004536 -3.139057 17 6 0 -5.402378 1.109519 -2.408389 18 1 0 -5.075032 1.824217 -3.139061 19 8 0 -6.529083 -0.754408 -1.696403 20 8 0 -6.529079 1.574103 -1.696418 21 6 0 -7.183836 0.409851 -1.124392 22 1 0 -8.229398 0.409851 -1.456873 23 1 0 -7.017483 0.409860 -0.039212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407947 0.000000 3 H 1.086015 2.167392 0.000000 4 H 2.167391 1.086016 2.498785 0.000000 5 C 1.388351 2.397460 2.157557 3.381598 0.000000 6 H 2.152161 3.387426 2.492550 4.284544 1.089224 7 C 2.397459 1.388347 3.381597 2.157554 2.713382 8 H 3.387423 2.152161 4.284541 2.492554 3.791285 9 C 2.510939 2.911469 3.477514 3.993448 1.510101 10 H 2.980638 3.476431 3.812102 4.495981 2.129003 11 H 3.403927 3.852881 4.311394 4.936627 2.169048 12 C 2.911473 2.510942 3.993452 3.477518 2.542825 13 H 3.852873 3.403922 4.936618 4.311391 3.314124 14 H 3.476459 2.980661 4.496011 3.812128 3.271458 15 C 2.701021 3.043975 3.359926 3.845240 2.142018 16 H 3.340697 3.891403 3.983914 4.789579 2.359461 17 C 3.043978 2.701043 3.845238 3.359949 2.895735 18 H 3.891389 3.340689 4.789562 3.983907 3.639023 19 O 2.934259 3.447952 3.145102 3.963615 2.798125 20 O 3.447940 2.934271 3.963597 3.145120 3.761335 21 C 3.284123 3.284137 3.434678 3.434701 3.655797 22 H 4.361099 4.361113 4.428186 4.428209 4.652127 23 H 2.924190 2.924204 2.818031 2.818053 3.677145 6 7 8 9 10 6 H 0.000000 7 C 3.791294 0.000000 8 H 4.860159 1.089223 0.000000 9 C 2.209877 2.542823 3.518613 0.000000 10 H 2.594491 3.271435 4.216924 1.111288 0.000000 11 H 2.499886 3.314139 4.182792 1.105691 1.762863 12 C 3.518615 1.510097 2.209878 1.542560 2.177716 13 H 4.182784 2.169045 2.499880 2.189065 2.892971 14 H 4.216935 2.129001 2.594505 2.177717 2.273809 15 C 2.536268 2.895752 3.637823 2.731268 3.782886 16 H 2.414346 3.639048 4.424614 2.701319 3.682398 17 C 3.637830 2.142067 2.536282 3.101371 4.182370 18 H 4.424616 2.359476 2.414329 3.414768 4.471250 19 O 2.911029 3.761364 4.448717 3.864493 4.804269 20 O 4.448712 2.798163 2.911041 4.304208 5.326878 21 C 4.052589 3.655831 4.052601 4.639433 5.599028 22 H 4.930546 4.652162 4.930559 5.613085 6.605137 23 H 4.105227 3.677171 4.105238 4.816213 5.643275 11 12 13 14 15 11 H 0.000000 12 C 2.189064 0.000000 13 H 2.313978 1.105692 0.000000 14 H 2.892953 1.111289 1.762863 0.000000 15 C 2.758599 3.101358 3.293603 4.182361 0.000000 16 H 2.329212 3.414766 3.459878 4.471249 1.073238 17 C 3.293634 2.731285 2.758591 3.782909 1.399355 18 H 3.459905 2.701315 2.329191 3.682391 2.260592 19 O 4.007219 4.304208 4.630959 5.326888 1.411457 20 O 4.630980 3.864501 4.007206 4.804289 2.291423 21 C 4.964611 4.639439 4.964596 5.599048 2.304732 22 H 5.814733 5.613091 5.814716 6.605154 3.063822 23 H 5.346461 4.816219 5.346448 5.643299 2.951454 16 17 18 19 20 16 H 0.000000 17 C 2.260586 0.000000 18 H 2.828753 1.073234 0.000000 19 O 2.063502 2.291421 3.293149 0.000000 20 O 3.293145 1.411452 2.063499 2.328511 0.000000 21 C 3.241352 2.304729 3.241354 1.453065 1.453067 22 H 3.844500 3.063815 3.844504 2.074595 2.074596 23 H 3.922068 2.951455 3.922064 2.083347 2.083346 21 22 23 21 C 0.000000 22 H 1.097152 0.000000 23 H 1.097857 1.865074 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 -0.600302 0.703963 1.452528 2 6 0 -0.600318 -0.703984 1.452522 3 1 0 -0.138508 1.249374 2.270270 4 1 0 -0.138534 -1.249411 2.270260 5 6 0 -0.990565 1.356689 0.290994 6 1 0 -0.836216 2.430081 0.188938 7 6 0 -0.990605 -1.356693 0.290991 8 1 0 -0.836239 -2.430078 0.188901 9 6 0 -2.081028 0.771293 -0.574226 10 1 0 -3.054585 1.136918 -0.182478 11 1 0 -2.018460 1.157012 -1.608566 12 6 0 -2.081037 -0.771267 -0.574242 13 1 0 -2.018448 -1.156966 -1.608589 14 1 0 -3.054609 -1.136891 -0.182527 15 6 0 0.622500 0.699681 -0.955843 16 1 0 0.295176 1.414381 -1.686529 17 6 0 0.622509 -0.699674 -0.955861 18 1 0 0.295163 -1.414372 -1.686533 19 8 0 1.749214 1.164253 -0.243875 20 8 0 1.749210 -1.164258 -0.243890 21 6 0 2.403967 -0.000005 0.328136 22 1 0 3.449529 -0.000005 -0.004345 23 1 0 2.237614 -0.000014 1.413316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533428 1.0814388 0.9942941 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C9H12O2|ST3515|26-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-4.17956653,-0 .29411764,0.|C,-4.17955053,1.11382936,-0.000006|H,-4.64136053,-0.83952 864,0.817742|H,-4.64133453,1.65925636,0.817732|C,-3.78930353,-0.946843 64,-1.161534|H,-3.94365353,-2.02023564,-1.26359|C,-3.78926353,1.766538 36,-1.161537|H,-3.94362853,2.83992336,-1.263627|C,-2.69884053,-0.36144 764,-2.026754|H,-1.72528353,-0.72707364,-1.635006|H,-2.76140853,-0.747 16664,-3.061094|C,-2.69883153,1.18111236,-2.02677|H,-2.76142053,1.5668 1136,-3.061117|H,-1.72525953,1.54673536,-1.635055|C,-5.40236853,-0.289 83564,-2.408371|H,-5.07504453,-1.00453564,-3.139057|C,-5.40237753,1.10 951936,-2.408389|H,-5.07503153,1.82421736,-3.139061|O,-6.52908253,-0.7 5440764,-1.696403|O,-6.52907853,1.57410336,-1.696418|C,-7.18383553,0.4 0985136,-1.124392|H,-8.22939753,0.40985136,-1.456873|H,-7.01748253,0.4 0986036,-0.039212||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061538|RM SD=3.080e-009|RMSF=1.146e-006|Dipole=0.4537313,0.0000006,-0.3227975|Po lar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C9H12O2)]||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 10:13:58 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo TS MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.17956653,-0.29411764,0. C,0,-4.17955053,1.11382936,-0.000006 H,0,-4.64136053,-0.83952864,0.817742 H,0,-4.64133453,1.65925636,0.817732 C,0,-3.78930353,-0.94684364,-1.161534 H,0,-3.94365353,-2.02023564,-1.26359 C,0,-3.78926353,1.76653836,-1.161537 H,0,-3.94362853,2.83992336,-1.263627 C,0,-2.69884053,-0.36144764,-2.026754 H,0,-1.72528353,-0.72707364,-1.635006 H,0,-2.76140853,-0.74716664,-3.061094 C,0,-2.69883153,1.18111236,-2.02677 H,0,-2.76142053,1.56681136,-3.061117 H,0,-1.72525953,1.54673536,-1.635055 C,0,-5.40236853,-0.28983564,-2.408371 H,0,-5.07504453,-1.00453564,-3.139057 C,0,-5.40237753,1.10951936,-2.408389 H,0,-5.07503153,1.82421736,-3.139061 O,0,-6.52908253,-0.75440764,-1.696403 O,0,-6.52907853,1.57410336,-1.696418 C,0,-7.18383553,0.40985136,-1.124392 H,0,-8.22939753,0.40985136,-1.456873 H,0,-7.01748253,0.40986036,-0.039212 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.086 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3884 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.086 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3883 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.142 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1421 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3994 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1471 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.0433 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.8889 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.1469 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.0434 calculate D2E/DX2 analytically ! ! A6 A(4,2,7) 120.889 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.1236 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 120.0054 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 97.5332 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 115.5097 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 98.1065 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 95.2431 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 120.124 calculate D2E/DX2 analytically ! ! A14 A(2,7,12) 120.0061 calculate D2E/DX2 analytically ! ! A15 A(2,7,17) 97.5323 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.5101 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.1046 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 95.2421 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 107.6437 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 111.0933 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 112.8092 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3413 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2087 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4163 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 112.8092 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 111.0932 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 107.6437 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.4164 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.2087 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3412 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 87.8433 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 107.8626 calculate D2E/DX2 analytically ! ! A33 A(5,15,19) 101.9212 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7531 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 111.5736 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 109.2169 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.861 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 87.8418 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 101.9211 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.7542 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 109.2173 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 111.574 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 107.1302 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 107.1301 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4975 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0664 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7139 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0663 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7136 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3556 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -169.1187 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 169.118 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) -0.0005 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -169.0594 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 35.4304 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,15) -65.1031 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -0.0256 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) -155.5359 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,15) 103.9307 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 169.0565 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,12) -35.429 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,17) 65.1029 calculate D2E/DX2 analytically ! ! D14 D(4,2,7,8) 0.0223 calculate D2E/DX2 analytically ! ! D15 D(4,2,7,12) 155.5369 calculate D2E/DX2 analytically ! ! D16 D(4,2,7,17) -103.9313 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) 86.8354 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) -158.3142 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -33.7151 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -69.7566 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 45.0938 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.6929 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -171.3339 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -56.4835 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 68.1155 calculate D2E/DX2 analytically ! ! D26 D(1,5,15,16) -169.2699 calculate D2E/DX2 analytically ! ! D27 D(1,5,15,17) 57.2574 calculate D2E/DX2 analytically ! ! D28 D(1,5,15,19) -57.6704 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) -47.2522 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 179.2752 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) 64.3474 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 69.4857 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -63.987 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) -178.9148 calculate D2E/DX2 analytically ! ! D35 D(2,7,12,9) 33.7127 calculate D2E/DX2 analytically ! ! D36 D(2,7,12,13) 158.3118 calculate D2E/DX2 analytically ! ! D37 D(2,7,12,14) -86.8379 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.6912 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -45.0921 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 69.7582 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -68.1164 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 56.4827 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 171.333 calculate D2E/DX2 analytically ! ! D44 D(2,7,17,15) -57.258 calculate D2E/DX2 analytically ! ! D45 D(2,7,17,18) 169.2692 calculate D2E/DX2 analytically ! ! D46 D(2,7,17,20) 57.6697 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -179.2754 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) 47.2517 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) -64.3478 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 63.9868 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -69.486 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) 178.9144 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.0014 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) -124.967 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) 119.6526 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) -119.6496 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 115.382 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0015 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) 124.9698 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0014 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.379 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) 0.0003 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) 103.5693 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,20) -110.0081 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) -103.572 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.003 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 146.4197 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) 110.0093 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -146.4217 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.001 calculate D2E/DX2 analytically ! ! D71 D(5,15,19,21) 108.3977 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -159.1885 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -5.5302 calculate D2E/DX2 analytically ! ! D74 D(7,17,20,21) -108.3975 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 5.5287 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 159.1903 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 8.747 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 124.6479 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -108.229 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -8.7464 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -124.6473 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 108.2297 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 -4.179567 -0.294118 0.000000 2 6 0 -4.179551 1.113829 -0.000006 3 1 0 -4.641361 -0.839529 0.817742 4 1 0 -4.641335 1.659256 0.817732 5 6 0 -3.789304 -0.946844 -1.161534 6 1 0 -3.943654 -2.020236 -1.263590 7 6 0 -3.789264 1.766538 -1.161537 8 1 0 -3.943629 2.839923 -1.263627 9 6 0 -2.698841 -0.361448 -2.026754 10 1 0 -1.725284 -0.727074 -1.635006 11 1 0 -2.761409 -0.747167 -3.061094 12 6 0 -2.698832 1.181112 -2.026770 13 1 0 -2.761421 1.566811 -3.061117 14 1 0 -1.725260 1.546735 -1.635055 15 6 0 -5.402369 -0.289836 -2.408371 16 1 0 -5.075045 -1.004536 -3.139057 17 6 0 -5.402378 1.109519 -2.408389 18 1 0 -5.075032 1.824217 -3.139061 19 8 0 -6.529083 -0.754408 -1.696403 20 8 0 -6.529079 1.574103 -1.696418 21 6 0 -7.183836 0.409851 -1.124392 22 1 0 -8.229398 0.409851 -1.456873 23 1 0 -7.017483 0.409860 -0.039212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407947 0.000000 3 H 1.086015 2.167392 0.000000 4 H 2.167391 1.086016 2.498785 0.000000 5 C 1.388351 2.397460 2.157557 3.381598 0.000000 6 H 2.152161 3.387426 2.492550 4.284544 1.089224 7 C 2.397459 1.388347 3.381597 2.157554 2.713382 8 H 3.387423 2.152161 4.284541 2.492554 3.791285 9 C 2.510939 2.911469 3.477514 3.993448 1.510101 10 H 2.980638 3.476431 3.812102 4.495981 2.129003 11 H 3.403927 3.852881 4.311394 4.936627 2.169048 12 C 2.911473 2.510942 3.993452 3.477518 2.542825 13 H 3.852873 3.403922 4.936618 4.311391 3.314124 14 H 3.476459 2.980661 4.496011 3.812128 3.271458 15 C 2.701021 3.043975 3.359926 3.845240 2.142018 16 H 3.340697 3.891403 3.983914 4.789579 2.359461 17 C 3.043978 2.701043 3.845238 3.359949 2.895735 18 H 3.891389 3.340689 4.789562 3.983907 3.639023 19 O 2.934259 3.447952 3.145102 3.963615 2.798125 20 O 3.447940 2.934271 3.963597 3.145120 3.761335 21 C 3.284123 3.284137 3.434678 3.434701 3.655797 22 H 4.361099 4.361113 4.428186 4.428209 4.652127 23 H 2.924190 2.924204 2.818031 2.818053 3.677145 6 7 8 9 10 6 H 0.000000 7 C 3.791294 0.000000 8 H 4.860159 1.089223 0.000000 9 C 2.209877 2.542823 3.518613 0.000000 10 H 2.594491 3.271435 4.216924 1.111288 0.000000 11 H 2.499886 3.314139 4.182792 1.105691 1.762863 12 C 3.518615 1.510097 2.209878 1.542560 2.177716 13 H 4.182784 2.169045 2.499880 2.189065 2.892971 14 H 4.216935 2.129001 2.594505 2.177717 2.273809 15 C 2.536268 2.895752 3.637823 2.731268 3.782886 16 H 2.414346 3.639048 4.424614 2.701319 3.682398 17 C 3.637830 2.142067 2.536282 3.101371 4.182370 18 H 4.424616 2.359476 2.414329 3.414768 4.471250 19 O 2.911029 3.761364 4.448717 3.864493 4.804269 20 O 4.448712 2.798163 2.911041 4.304208 5.326878 21 C 4.052589 3.655831 4.052601 4.639433 5.599028 22 H 4.930546 4.652162 4.930559 5.613085 6.605137 23 H 4.105227 3.677171 4.105238 4.816213 5.643275 11 12 13 14 15 11 H 0.000000 12 C 2.189064 0.000000 13 H 2.313978 1.105692 0.000000 14 H 2.892953 1.111289 1.762863 0.000000 15 C 2.758599 3.101358 3.293603 4.182361 0.000000 16 H 2.329212 3.414766 3.459878 4.471249 1.073238 17 C 3.293634 2.731285 2.758591 3.782909 1.399355 18 H 3.459905 2.701315 2.329191 3.682391 2.260592 19 O 4.007219 4.304208 4.630959 5.326888 1.411457 20 O 4.630980 3.864501 4.007206 4.804289 2.291423 21 C 4.964611 4.639439 4.964596 5.599048 2.304732 22 H 5.814733 5.613091 5.814716 6.605154 3.063822 23 H 5.346461 4.816219 5.346448 5.643299 2.951454 16 17 18 19 20 16 H 0.000000 17 C 2.260586 0.000000 18 H 2.828753 1.073234 0.000000 19 O 2.063502 2.291421 3.293149 0.000000 20 O 3.293145 1.411452 2.063499 2.328511 0.000000 21 C 3.241352 2.304729 3.241354 1.453065 1.453067 22 H 3.844500 3.063815 3.844504 2.074595 2.074596 23 H 3.922068 2.951455 3.922064 2.083347 2.083346 21 22 23 21 C 0.000000 22 H 1.097152 0.000000 23 H 1.097857 1.865074 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 -0.600302 0.703963 1.452528 2 6 0 -0.600318 -0.703984 1.452522 3 1 0 -0.138508 1.249374 2.270270 4 1 0 -0.138534 -1.249411 2.270260 5 6 0 -0.990565 1.356689 0.290994 6 1 0 -0.836216 2.430081 0.188938 7 6 0 -0.990605 -1.356693 0.290991 8 1 0 -0.836239 -2.430078 0.188901 9 6 0 -2.081028 0.771293 -0.574226 10 1 0 -3.054585 1.136918 -0.182478 11 1 0 -2.018460 1.157012 -1.608566 12 6 0 -2.081037 -0.771267 -0.574242 13 1 0 -2.018448 -1.156966 -1.608589 14 1 0 -3.054609 -1.136891 -0.182527 15 6 0 0.622500 0.699681 -0.955843 16 1 0 0.295176 1.414381 -1.686529 17 6 0 0.622509 -0.699674 -0.955861 18 1 0 0.295163 -1.414372 -1.686533 19 8 0 1.749214 1.164253 -0.243875 20 8 0 1.749210 -1.164258 -0.243890 21 6 0 2.403967 -0.000005 0.328136 22 1 0 3.449529 -0.000005 -0.004345 23 1 0 2.237614 -0.000014 1.413316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533428 1.0814388 0.9942941 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.134406709382 1.330296990874 2.744880304712 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.134436326365 -1.330337248751 2.744868966355 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -0.261742759219 2.360974613644 4.290188732070 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -0.261790794163 -2.361044701330 4.290169834808 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -1.871897185980 2.563770199211 0.549899150676 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -1.580218429004 4.592187180261 0.357041260459 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -1.871971582798 -2.563778674708 0.549893481498 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.580263536663 -4.592182292029 0.356971340592 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.932573356809 1.457531600788 -1.085129694019 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -5.772329622214 2.148464180082 -0.344833260913 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -3.814337141607 2.186434902530 -3.039749022308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -3.932589686562 -1.457484342760 -1.085159929637 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.814313448159 -2.186349794987 -3.039792486009 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -5.772373976557 -2.148412108419 -0.344925857494 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 1.176354187245 1.322205720857 -1.806281311672 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 0.557801156494 2.672792844208 -3.187077740806 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 1.176371809639 -1.322191991823 -1.806315326743 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 0.557777832973 -2.672775623376 -3.187085299710 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.305534873205 2.200120064928 -0.460856776294 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.305528337420 -2.200128022485 -0.460885122186 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.542839239452 -0.000010305129 0.620087358704 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 6.518665074404 -0.000009845722 -0.008210675684 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 4.228477628072 -0.000027385757 2.670780363589 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1418074068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Endo TS MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.615377663769E-02 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 1 1 C 1S 0.07833 0.31889 0.02255 0.34734 -0.26095 2 1PX 0.00693 -0.04182 0.00276 0.00625 -0.03271 3 1PY -0.01519 -0.05627 0.01637 -0.08246 0.06031 4 1PZ -0.03269 -0.10650 -0.01277 0.00626 -0.00111 5 2 C 1S 0.07833 0.31889 -0.02256 0.34735 -0.26094 6 1PX 0.00693 -0.04182 -0.00276 0.00625 -0.03271 7 1PY 0.01519 0.05627 0.01637 0.08245 -0.06031 8 1PZ -0.03269 -0.10650 0.01277 0.00626 -0.00111 9 3 H 1S 0.02534 0.09111 0.01099 0.14480 -0.11112 10 4 H 1S 0.02534 0.09111 -0.01099 0.14480 -0.11112 11 5 C 1S 0.07847 0.34277 0.04739 0.07195 -0.02305 12 1PX 0.01942 -0.03424 0.01568 0.03921 -0.12763 13 1PY -0.02806 -0.10655 0.00219 -0.03781 0.01318 14 1PZ -0.00058 0.01494 -0.00397 0.14890 -0.11337 15 6 H 1S 0.02763 0.10993 0.02649 0.00900 -0.00931 16 7 C 1S 0.07847 0.34277 -0.04739 0.07197 -0.02302 17 1PX 0.01942 -0.03423 -0.01568 0.03921 -0.12763 18 1PY 0.02806 0.10655 0.00219 0.03781 -0.01317 19 1PZ -0.00058 0.01494 0.00397 0.14890 -0.11338 20 8 H 1S 0.02763 0.10993 -0.02649 0.00901 -0.00930 21 9 C 1S 0.05196 0.35854 0.01636 -0.16232 0.36133 22 1PX 0.01963 0.06176 0.00806 0.01089 -0.05265 23 1PY -0.00818 -0.05601 0.01026 0.02746 -0.06886 24 1PZ 0.00953 0.05334 0.00312 0.05528 -0.03079 25 10 H 1S 0.01688 0.13861 0.00628 -0.06365 0.16933 26 11 H 1S 0.02106 0.13601 0.00916 -0.09986 0.16256 27 12 C 1S 0.05196 0.35854 -0.01637 -0.16231 0.36134 28 1PX 0.01963 0.06176 -0.00807 0.01089 -0.05265 29 1PY 0.00818 0.05601 0.01025 -0.02746 0.06886 30 1PZ 0.00953 0.05335 -0.00312 0.05528 -0.03078 31 13 H 1S 0.02106 0.13601 -0.00917 -0.09985 0.16257 32 14 H 1S 0.01688 0.13861 -0.00628 -0.06365 0.16933 33 15 C 1S 0.29772 0.08228 0.15946 -0.34008 -0.26044 34 1PX 0.13708 -0.09794 0.12178 0.00284 -0.00100 35 1PY -0.07175 -0.01742 0.11267 0.07172 0.05843 36 1PZ 0.09574 -0.00357 0.07638 0.05882 0.00781 37 16 H 1S 0.07465 0.05562 0.06660 -0.15761 -0.09794 38 17 C 1S 0.29772 0.08227 -0.15946 -0.34007 -0.26043 39 1PX 0.13708 -0.09794 -0.12178 0.00284 -0.00100 40 1PY 0.07174 0.01742 0.11267 -0.07173 -0.05843 41 1PZ 0.09574 -0.00357 -0.07638 0.05881 0.00781 42 18 H 1S 0.07465 0.05562 -0.06660 -0.15761 -0.09793 43 19 O 1S 0.46979 -0.14654 0.62343 0.04733 0.07253 44 1PX -0.06624 -0.03277 -0.06257 0.16025 0.15766 45 1PY -0.21022 0.05235 -0.08800 -0.04661 -0.05143 46 1PZ -0.02414 -0.00930 -0.02665 0.13809 0.10541 47 20 O 1S 0.46980 -0.14655 -0.62342 0.04733 0.07252 48 1PX -0.06624 -0.03277 0.06257 0.16025 0.15765 49 1PY 0.21022 -0.05235 -0.08800 0.04661 0.05142 50 1PZ -0.02414 -0.00930 0.02665 0.13809 0.10541 51 21 C 1S 0.32743 -0.12254 0.00001 0.32578 0.30502 52 1PX -0.15187 0.02441 0.00000 0.02602 0.03262 53 1PY 0.00000 0.00000 0.24857 0.00000 0.00000 54 1PZ -0.11809 0.03799 0.00000 0.03216 0.00050 55 22 H 1S 0.09841 -0.04773 0.00000 0.15050 0.14913 56 23 H 1S 0.10656 -0.03309 0.00000 0.16310 0.12539 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S 0.22646 -0.04021 0.13054 -0.27365 -0.19909 2 1PX -0.03161 0.01985 -0.01664 -0.02372 -0.07301 3 1PY 0.16125 0.00340 0.08820 -0.18280 0.22225 4 1PZ -0.09485 -0.00558 -0.01030 0.01482 -0.21603 5 2 C 1S -0.22646 -0.04021 -0.13053 0.27365 -0.19909 6 1PX 0.03161 0.01985 0.01664 0.02371 -0.07301 7 1PY 0.16125 -0.00340 0.08821 -0.18280 -0.22224 8 1PZ 0.09485 -0.00558 0.01031 -0.01482 -0.21604 9 3 H 1S 0.10203 -0.01395 0.07698 -0.17633 -0.13886 10 4 H 1S -0.10203 -0.01395 -0.07698 0.17633 -0.13886 11 5 C 1S 0.45039 -0.01733 0.08678 -0.05583 0.36695 12 1PX -0.02345 0.03109 -0.02983 -0.18350 0.01678 13 1PY 0.01793 -0.00424 -0.00682 0.00336 0.13521 14 1PZ 0.01944 -0.02972 0.10397 -0.23222 -0.02722 15 6 H 1S 0.21565 -0.00747 0.02308 -0.02653 0.25166 16 7 C 1S -0.45039 -0.01733 -0.08680 0.05582 0.36694 17 1PX 0.02344 0.03108 0.02982 0.18350 0.01679 18 1PY 0.01793 0.00424 -0.00681 0.00336 -0.13521 19 1PZ -0.01943 -0.02971 -0.10397 0.23222 -0.02723 20 8 H 1S -0.21565 -0.00747 -0.02309 0.02652 0.25166 21 9 C 1S 0.24940 -0.05802 0.00992 0.35333 -0.14471 22 1PX 0.06396 0.03202 -0.00619 -0.02915 0.16662 23 1PY 0.14715 0.00951 0.00649 0.19064 0.15115 24 1PZ 0.05247 -0.01772 0.03332 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0.03491 0.07030 0.02590 0.03607 38 17 C 1S 0.02093 -0.01840 0.02275 0.00305 -0.01989 39 1PX -0.02975 -0.00657 -0.00790 -0.01243 -0.00022 40 1PY -0.04307 0.01633 -0.03879 -0.02333 0.01864 41 1PZ -0.03080 0.00901 -0.02847 -0.00087 0.00409 42 18 H 1S -0.07057 0.03492 -0.07031 -0.02590 0.03608 43 19 O 1S -0.00405 0.00142 -0.00122 -0.00010 0.00158 44 1PX -0.00107 -0.00411 -0.00379 -0.00609 -0.00542 45 1PY 0.00843 -0.00188 0.00330 0.00527 0.00099 46 1PZ -0.00068 -0.00573 -0.00625 0.00135 -0.00657 47 20 O 1S 0.00405 0.00142 0.00122 0.00010 0.00158 48 1PX 0.00107 -0.00411 0.00379 0.00609 -0.00542 49 1PY 0.00844 0.00188 0.00331 0.00527 -0.00099 50 1PZ 0.00068 -0.00573 0.00625 -0.00135 -0.00657 51 21 C 1S 0.00000 -0.00031 0.00000 0.00000 0.01391 52 1PX 0.00000 0.00087 0.00000 0.00000 -0.00217 53 1PY 0.00871 0.00000 0.00804 0.00699 0.00000 54 1PZ 0.00000 -0.00204 0.00000 0.00000 0.01400 55 22 H 1S 0.00000 -0.00031 0.00000 0.00000 -0.00188 56 23 H 1S 0.00000 0.00439 0.00000 0.00000 -0.02795 56 V Eigenvalues -- 0.24107 1 1 C 1S 0.00480 2 1PX -0.19502 3 1PY -0.22595 4 1PZ -0.36346 5 2 C 1S -0.00487 6 1PX 0.19499 7 1PY -0.22590 8 1PZ 0.36344 9 3 H 1S 0.39258 10 4 H 1S -0.39249 11 5 C 1S -0.06555 12 1PX 0.04404 13 1PY 0.25857 14 1PZ -0.06622 15 6 H 1S -0.17096 16 7 C 1S 0.06558 17 1PX -0.04401 18 1PY 0.25856 19 1PZ 0.06627 20 8 H 1S 0.17093 21 9 C 1S 0.09230 22 1PX 0.03124 23 1PY -0.03866 24 1PZ 0.07041 25 10 H 1S -0.04403 26 11 H 1S 0.00338 27 12 C 1S -0.09227 28 1PX -0.03124 29 1PY -0.03868 30 1PZ -0.07042 31 13 H 1S -0.00341 32 14 H 1S 0.04400 33 15 C 1S 0.00302 34 1PX -0.00580 35 1PY -0.00573 36 1PZ 0.00640 37 16 H 1S 0.00327 38 17 C 1S -0.00303 39 1PX 0.00580 40 1PY -0.00572 41 1PZ -0.00640 42 18 H 1S -0.00326 43 19 O 1S 0.00029 44 1PX 0.00081 45 1PY 0.00032 46 1PZ -0.00201 47 20 O 1S -0.00029 48 1PX -0.00082 49 1PY 0.00032 50 1PZ 0.00201 51 21 C 1S 0.00000 52 1PX 0.00000 53 1PY -0.00035 54 1PZ 0.00000 55 22 H 1S 0.00000 56 23 H 1S 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10352 2 1PX 0.00867 1.05082 3 1PY 0.03652 0.00556 1.00040 4 1PZ 0.06192 0.01675 0.03282 1.01973 5 2 C 1S 0.28488 -0.03219 -0.48661 0.01289 1.10352 6 1PX -0.03218 0.50557 0.01541 -0.19506 0.00867 7 1PY 0.48661 -0.01544 -0.64925 0.01931 -0.03652 8 1PZ 0.01289 -0.19506 -0.01932 0.19077 0.06192 9 3 H 1S 0.57301 0.34502 0.39874 0.59713 -0.01696 10 4 H 1S -0.01696 0.00945 0.02020 -0.00455 0.57301 11 5 C 1S 0.29505 -0.09654 0.21973 -0.44383 0.00146 12 1PX 0.11201 0.49879 0.03715 -0.36912 0.00400 13 1PY -0.23491 -0.03491 -0.04042 0.35671 0.00645 14 1PZ 0.41973 -0.48031 0.34681 -0.26901 -0.00384 15 6 H 1S -0.01643 -0.00515 -0.00645 0.02333 0.04544 16 7 C 1S 0.00146 0.00656 0.00250 0.00105 0.29505 17 1PX 0.00400 -0.01693 -0.00311 0.00026 0.11202 18 1PY -0.00645 -0.00181 0.00803 -0.01775 0.23490 19 1PZ -0.00385 0.02137 0.02535 0.00889 0.41973 20 8 H 1S 0.04544 -0.00743 -0.06505 0.00130 -0.01643 21 9 C 1S -0.00176 0.01260 0.00195 0.00955 -0.02084 22 1PX -0.00044 -0.03505 0.00280 0.04288 -0.01591 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1.71432 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12671 52 1PX 0.00000 0.96819 53 1PY 0.00000 0.00000 0.68782 54 1PZ 0.00000 0.00000 0.00000 1.00383 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87190 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87367 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05082 3 1PY 1.00040 4 1PZ 1.01973 5 2 C 1S 1.10352 6 1PX 1.05082 7 1PY 1.00040 8 1PZ 1.01973 9 3 H 1S 0.85669 10 4 H 1S 0.85669 11 5 C 1S 1.12079 12 1PX 0.95948 13 1PY 1.04872 14 1PZ 0.96767 15 6 H 1S 0.86794 16 7 C 1S 1.12079 17 1PX 0.95948 18 1PY 1.04872 19 1PZ 0.96767 20 8 H 1S 0.86794 21 9 C 1S 1.08631 22 1PX 1.07750 23 1PY 1.00093 24 1PZ 1.09980 25 10 H 1S 0.85782 26 11 H 1S 0.87074 27 12 C 1S 1.08631 28 1PX 1.07751 29 1PY 1.00093 30 1PZ 1.09980 31 13 H 1S 0.87074 32 14 H 1S 0.85782 33 15 C 1S 1.12965 34 1PX 0.88918 35 1PY 0.97598 36 1PZ 0.99905 37 16 H 1S 0.82533 38 17 C 1S 1.12965 39 1PX 0.88918 40 1PY 0.97598 41 1PZ 0.99906 42 18 H 1S 0.82533 43 19 O 1S 1.85724 44 1PX 1.45280 45 1PY 1.40150 46 1PZ 1.71433 47 20 O 1S 1.85724 48 1PX 1.45280 49 1PY 1.40150 50 1PZ 1.71432 51 21 C 1S 1.12671 52 1PX 0.96819 53 1PY 0.68782 54 1PZ 1.00383 55 22 H 1S 0.87190 56 23 H 1S 0.87367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174471 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174464 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856688 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856688 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.096657 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867942 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.096665 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867941 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264555 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857822 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870737 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264552 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870737 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857822 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993861 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825329 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993868 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825328 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425877 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425871 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786552 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871904 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873671 Mulliken charges: 1 1 C -0.174471 2 C -0.174464 3 H 0.143312 4 H 0.143312 5 C -0.096657 6 H 0.132058 7 C -0.096665 8 H 0.132059 9 C -0.264555 10 H 0.142178 11 H 0.129263 12 C -0.264552 13 H 0.129263 14 H 0.142178 15 C 0.006139 16 H 0.174671 17 C 0.006132 18 H 0.174672 19 O -0.425877 20 O -0.425871 21 C 0.213448 22 H 0.128096 23 H 0.126329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031159 2 C -0.031152 5 C 0.035401 7 C 0.035394 9 C 0.006887 12 C 0.006889 15 C 0.180810 17 C 0.180804 19 O -0.425877 20 O -0.425871 21 C 0.467874 APT charges: 1 1 C -0.220568 2 C -0.220547 3 H 0.156507 4 H 0.156505 5 C -0.033795 6 H 0.123992 7 C -0.033805 8 H 0.123988 9 C -0.275291 10 H 0.137795 11 H 0.120273 12 C -0.275292 13 H 0.120273 14 H 0.137796 15 C 0.147566 16 H 0.159962 17 C 0.147586 18 H 0.159956 19 O -0.592444 20 O -0.592455 21 C 0.387584 22 H 0.104250 23 H 0.060219 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064061 2 C -0.064042 5 C 0.090197 7 C 0.090183 9 C -0.017224 12 C -0.017223 15 C 0.307528 17 C 0.307543 19 O -0.592444 20 O -0.592455 21 C 0.552053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0000 Z= -0.8205 Tot= 1.4153 N-N= 3.821418074068D+02 E-N=-6.880762135436D+02 KE=-3.752891411018D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023683 2 O -1.086769 -1.118408 3 O -1.057416 -0.868342 4 O -0.964275 -0.969614 5 O -0.953676 -0.967475 6 O -0.944924 -0.984036 7 O -0.867809 -0.803185 8 O -0.801064 -0.735997 9 O -0.787717 -0.817656 10 O -0.765503 -0.794923 11 O -0.658266 -0.633346 12 O -0.634236 -0.606765 13 O -0.621557 -0.602765 14 O -0.602478 -0.640957 15 O -0.583670 -0.555583 16 O -0.567807 -0.543472 17 O -0.552640 -0.507343 18 O -0.528806 -0.499504 19 O -0.502932 -0.527583 20 O -0.499279 -0.493998 21 O -0.493850 -0.487797 22 O -0.486209 -0.342747 23 O -0.463798 -0.415813 24 O -0.461720 -0.470802 25 O -0.443940 -0.403945 26 O -0.429387 -0.448086 27 O -0.423917 -0.445393 28 O -0.388793 -0.382056 29 O -0.308445 -0.370856 30 O -0.298955 -0.302326 31 V 0.016327 -0.300423 32 V 0.017881 -0.285181 33 V 0.061142 -0.190745 34 V 0.083465 -0.151132 35 V 0.089342 -0.257396 36 V 0.113459 -0.133734 37 V 0.143963 -0.214547 38 V 0.148815 -0.227470 39 V 0.162428 -0.159864 40 V 0.168107 -0.154094 41 V 0.173745 -0.219008 42 V 0.184887 -0.270748 43 V 0.185583 -0.196645 44 V 0.188629 -0.267245 45 V 0.192293 -0.245691 46 V 0.199761 -0.226002 47 V 0.207498 -0.259822 48 V 0.208362 -0.240236 49 V 0.212162 -0.257049 50 V 0.217983 -0.270277 51 V 0.219138 -0.261652 52 V 0.227082 -0.263243 53 V 0.230032 -0.261825 54 V 0.236029 -0.243490 55 V 0.239533 -0.246723 56 V 0.241072 -0.215539 Total kinetic energy from orbitals=-3.752891411018D+01 Exact polarizability: 83.328 0.000 86.561 -2.897 0.001 76.886 Approx polarizability: 57.128 0.000 83.075 -0.860 0.001 68.594 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 --- -935.9529 -2.3610 -1.3807 -0.0126 0.0706 0.7027 Low frequencies --- 3.2576 77.0796 127.2056 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3983150 6.6528118 9.7254937 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 -- -935.9529 77.0795 127.2056 Red. masses -- 6.6533 3.9370 4.6129 Frc consts -- 3.4339 0.0138 0.0440 IR Inten -- 0.6422 0.0854 0.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.06 0.09 -0.12 0.01 0.05 -0.04 -0.05 2 6 0.03 0.11 0.06 -0.09 -0.12 -0.01 -0.05 -0.04 0.05 3 1 -0.20 0.05 0.08 0.16 -0.19 0.01 0.05 -0.01 -0.08 4 1 -0.20 -0.05 0.08 -0.16 -0.19 -0.01 -0.05 -0.01 0.08 5 6 0.23 -0.07 -0.24 0.16 -0.06 0.01 0.20 -0.10 -0.16 6 1 0.03 -0.02 0.00 0.26 -0.07 0.04 0.18 -0.09 -0.14 7 6 0.23 0.07 -0.24 -0.16 -0.06 -0.01 -0.20 -0.10 0.16 8 1 0.03 0.02 0.00 -0.26 -0.07 -0.04 -0.18 -0.09 0.14 9 6 -0.01 0.00 0.00 0.03 0.08 0.08 0.13 -0.06 -0.12 10 1 0.03 0.02 0.06 0.09 0.07 0.24 0.17 0.16 -0.20 11 1 -0.07 -0.01 -0.01 -0.09 0.18 0.11 0.22 -0.23 -0.17 12 6 -0.01 0.00 0.00 -0.03 0.08 -0.08 -0.13 -0.06 0.12 13 1 -0.07 0.01 -0.01 0.09 0.18 -0.11 -0.22 -0.23 0.17 14 1 0.03 -0.02 0.06 -0.09 0.07 -0.24 -0.17 0.16 0.20 15 6 -0.24 0.13 0.22 -0.05 -0.07 -0.05 -0.04 0.12 0.08 16 1 0.28 -0.13 -0.30 -0.08 -0.18 -0.15 0.16 0.12 -0.03 17 6 -0.24 -0.13 0.22 0.05 -0.07 0.05 0.04 0.12 -0.08 18 1 0.28 0.13 -0.30 0.08 -0.18 0.15 -0.16 0.12 0.03 19 8 0.00 -0.01 -0.01 -0.03 0.06 -0.16 0.01 0.06 0.11 20 8 0.00 0.01 -0.01 0.03 0.06 0.16 -0.01 0.06 -0.11 21 6 -0.02 0.00 -0.01 0.00 0.17 0.00 0.00 0.02 0.00 22 1 -0.02 0.00 -0.01 0.00 0.15 0.00 0.00 0.04 0.00 23 1 0.00 0.00 -0.01 0.00 0.30 0.00 0.00 -0.11 0.00 4 5 6 A A A Frequencies -- 158.6431 182.4385 203.9835 Red. masses -- 2.9488 2.2861 3.5200 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2252 0.0945 7.8001 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.06 0.05 0.07 -0.04 -0.13 0.00 0.12 2 6 0.14 0.00 -0.06 -0.05 0.07 0.04 -0.13 0.00 0.12 3 1 0.20 0.00 -0.10 0.12 0.09 -0.09 -0.25 0.00 0.19 4 1 0.20 0.00 -0.10 -0.12 0.09 0.09 -0.25 0.00 0.19 5 6 0.05 0.00 -0.03 0.05 0.01 -0.08 0.01 0.00 0.07 6 1 0.05 0.00 -0.05 0.07 0.00 -0.15 0.04 -0.01 0.09 7 6 0.05 0.00 -0.03 -0.05 0.01 0.08 0.01 0.00 0.07 8 1 0.05 0.00 -0.05 -0.07 0.00 0.15 0.04 0.01 0.09 9 6 -0.01 0.00 0.05 -0.09 -0.01 0.10 0.08 0.00 -0.02 10 1 0.02 0.00 0.13 -0.03 -0.17 0.40 0.05 0.00 -0.10 11 1 -0.09 0.00 0.05 -0.39 0.13 0.14 0.17 0.00 -0.02 12 6 -0.01 0.00 0.05 0.09 -0.01 -0.10 0.08 0.00 -0.02 13 1 -0.09 0.00 0.05 0.39 0.13 -0.14 0.17 0.00 -0.02 14 1 0.02 0.00 0.13 0.03 -0.17 -0.40 0.05 0.00 -0.10 15 6 0.01 0.00 -0.09 -0.04 -0.02 0.03 -0.02 0.00 0.00 16 1 0.04 0.00 -0.10 0.02 -0.04 -0.01 -0.08 0.00 0.02 17 6 0.01 0.00 -0.09 0.04 -0.02 -0.03 -0.02 0.00 0.00 18 1 0.04 0.00 -0.10 -0.02 -0.04 0.01 -0.08 0.00 0.02 19 8 -0.05 -0.01 0.00 -0.07 -0.02 0.10 0.10 -0.01 -0.19 20 8 -0.05 0.01 0.00 0.07 -0.02 -0.10 0.10 0.01 -0.19 21 6 -0.22 0.00 0.21 0.00 -0.03 0.00 -0.11 0.00 0.08 22 1 -0.12 0.00 0.54 0.00 0.06 0.00 0.01 0.00 0.47 23 1 -0.56 0.00 0.16 0.00 -0.13 0.00 -0.52 0.00 0.02 7 8 9 A A A Frequencies -- 224.7383 256.3752 359.3573 Red. masses -- 4.4990 4.4622 2.9002 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0084 6.4289 2.7754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.04 0.00 0.09 0.15 0.00 -0.05 2 6 0.02 0.00 -0.02 0.04 0.00 0.09 0.15 0.00 -0.05 3 1 -0.05 -0.01 0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 4 1 0.05 -0.01 -0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 5 6 -0.01 0.04 0.04 0.08 0.01 0.08 -0.11 0.02 0.06 6 1 0.06 0.04 0.06 0.08 0.01 0.12 -0.27 0.05 0.14 7 6 0.01 0.04 -0.04 0.08 -0.01 0.08 -0.11 -0.02 0.06 8 1 -0.06 0.04 -0.06 0.08 -0.01 0.12 -0.27 -0.05 0.14 9 6 0.06 0.11 -0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 10 1 0.03 0.24 -0.29 0.15 0.00 -0.26 -0.06 0.01 -0.30 11 1 0.28 0.01 -0.10 0.39 0.00 -0.08 0.21 -0.01 -0.09 12 6 -0.06 0.11 0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 13 1 -0.28 0.01 0.10 0.39 0.00 -0.08 0.21 0.01 -0.09 14 1 -0.03 0.24 0.29 0.15 0.00 -0.26 -0.06 -0.01 -0.30 15 6 -0.07 -0.17 -0.01 -0.08 0.00 -0.09 -0.10 0.01 0.15 16 1 -0.13 -0.24 -0.05 -0.06 0.01 -0.09 -0.12 -0.01 0.14 17 6 0.07 -0.17 0.01 -0.08 0.00 -0.09 -0.10 -0.01 0.15 18 1 0.13 -0.24 0.05 -0.06 -0.01 -0.09 -0.12 0.01 0.14 19 8 -0.24 -0.02 0.12 -0.19 0.01 0.06 0.03 -0.01 -0.04 20 8 0.24 -0.02 -0.12 -0.19 -0.01 0.06 0.03 0.01 -0.04 21 6 0.00 0.06 0.00 -0.09 0.00 -0.09 -0.01 0.00 0.02 22 1 0.00 0.30 0.00 -0.16 0.00 -0.29 0.02 0.00 0.10 23 1 0.00 -0.07 0.00 0.11 0.00 -0.06 -0.08 0.00 0.01 10 11 12 A A A Frequencies -- 456.2520 527.1964 535.0175 Red. masses -- 2.5005 5.0156 4.4469 Frc consts -- 0.3067 0.8213 0.7500 IR Inten -- 0.5445 1.2000 1.6810 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 -0.08 0.02 0.14 0.17 0.13 0.11 0.06 2 6 -0.19 -0.02 0.08 -0.02 0.14 -0.17 -0.13 0.11 -0.06 3 1 0.56 -0.08 -0.25 -0.12 0.04 0.30 0.28 0.02 0.01 4 1 -0.56 -0.08 0.25 0.12 0.04 -0.30 -0.28 0.02 -0.01 5 6 -0.07 0.02 0.05 0.11 0.03 0.11 0.00 0.05 0.08 6 1 -0.07 0.01 0.02 0.06 0.01 -0.08 -0.17 0.07 0.05 7 6 0.07 0.02 -0.05 -0.11 0.03 -0.11 0.00 0.05 -0.08 8 1 0.07 0.01 -0.02 -0.06 0.01 0.08 0.17 0.07 -0.05 9 6 0.00 -0.03 -0.01 0.16 -0.18 0.12 0.06 -0.09 0.04 10 1 -0.05 -0.02 -0.14 0.19 -0.14 0.17 0.02 -0.06 -0.09 11 1 0.12 -0.05 -0.01 0.19 -0.13 0.14 0.20 -0.11 0.03 12 6 0.00 -0.03 0.01 -0.16 -0.18 -0.12 -0.06 -0.09 -0.04 13 1 -0.12 -0.05 0.01 -0.19 -0.13 -0.14 -0.20 -0.11 -0.03 14 1 0.05 -0.02 0.14 -0.19 -0.14 -0.17 -0.02 -0.06 0.09 15 6 0.09 0.01 -0.08 0.12 -0.01 -0.13 -0.21 -0.01 0.23 16 1 0.02 0.03 -0.01 0.14 -0.05 -0.16 -0.28 0.05 0.29 17 6 -0.09 0.01 0.08 -0.12 -0.01 0.13 0.21 -0.01 -0.23 18 1 -0.02 0.03 0.01 -0.14 -0.05 0.16 0.28 0.05 -0.29 19 8 -0.02 0.02 0.03 -0.02 0.03 0.05 0.01 -0.05 -0.08 20 8 0.02 0.02 -0.03 0.02 0.03 -0.05 -0.01 -0.05 0.08 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 569.9046 695.6771 769.0900 Red. masses -- 5.8600 6.8215 1.2592 Frc consts -- 1.1214 1.9451 0.4388 IR Inten -- 3.3543 0.4104 16.3344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 3 1 -0.10 -0.19 -0.05 0.03 0.01 -0.02 -0.08 -0.02 0.04 4 1 -0.10 0.19 -0.05 0.03 -0.01 -0.02 -0.08 0.02 0.04 5 6 0.04 0.34 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.00 6 1 0.03 0.33 0.03 0.04 -0.03 -0.05 -0.05 0.04 0.02 7 6 0.04 -0.34 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 8 1 0.03 -0.33 0.03 0.04 0.03 -0.05 -0.05 -0.04 0.02 9 6 0.15 0.04 0.12 -0.01 0.00 -0.01 -0.05 0.00 0.08 10 1 0.13 -0.12 0.23 0.00 0.00 0.02 -0.10 0.25 -0.35 11 1 -0.07 -0.04 0.08 -0.03 0.01 0.00 0.36 -0.26 -0.02 12 6 0.15 -0.04 0.12 -0.01 0.00 -0.01 -0.05 0.00 0.08 13 1 -0.07 0.04 0.08 -0.02 -0.01 0.00 0.36 0.26 -0.02 14 1 0.13 0.12 0.23 0.00 0.00 0.02 -0.10 -0.25 -0.35 15 6 -0.06 0.00 0.09 0.14 0.03 0.13 0.01 0.02 -0.02 16 1 -0.12 -0.02 0.10 -0.16 -0.32 -0.08 0.20 -0.07 -0.20 17 6 -0.06 0.00 0.09 0.14 -0.03 0.13 0.01 -0.02 -0.02 18 1 -0.12 0.02 0.10 -0.16 0.32 -0.08 0.20 0.07 -0.20 19 8 -0.01 0.00 -0.01 0.00 0.37 0.00 0.01 0.01 0.00 20 8 -0.01 0.00 -0.01 0.00 -0.37 0.00 0.01 -0.01 0.00 21 6 -0.01 0.00 -0.01 -0.22 0.00 -0.18 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.22 0.00 -0.12 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 -0.43 0.00 -0.22 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1741 788.6930 824.0776 Red. masses -- 5.5401 1.1472 2.2538 Frc consts -- 1.9766 0.4205 0.9018 IR Inten -- 1.1537 50.1165 16.0456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 -0.06 0.01 0.01 -0.02 -0.06 -0.12 2 6 0.00 -0.04 0.06 -0.06 -0.01 0.01 0.02 -0.06 0.12 3 1 -0.10 -0.04 0.01 0.40 -0.06 -0.20 -0.19 -0.02 -0.03 4 1 0.10 -0.04 -0.01 0.40 0.06 -0.20 0.19 -0.02 0.03 5 6 0.04 0.07 -0.02 0.02 -0.02 -0.01 0.03 0.11 -0.03 6 1 -0.27 0.13 0.23 0.40 -0.09 -0.25 -0.22 0.16 0.19 7 6 -0.04 0.07 0.02 0.02 0.02 -0.01 -0.03 0.11 0.03 8 1 0.27 0.13 -0.23 0.40 0.09 -0.25 0.22 0.16 -0.19 9 6 0.05 -0.03 0.00 0.00 0.01 0.02 0.09 -0.04 0.01 10 1 0.09 -0.03 0.11 -0.01 0.08 -0.10 0.15 -0.05 0.22 11 1 -0.05 -0.04 0.00 0.11 -0.07 -0.01 -0.11 -0.05 0.00 12 6 -0.05 -0.03 0.00 0.00 -0.01 0.02 -0.09 -0.04 -0.01 13 1 0.05 -0.04 0.00 0.11 0.07 -0.01 0.11 -0.05 0.00 14 1 -0.09 -0.03 -0.11 -0.01 -0.08 -0.10 -0.15 -0.05 -0.22 15 6 -0.11 0.25 -0.17 -0.02 -0.02 0.03 0.08 -0.07 0.04 16 1 -0.16 0.26 -0.13 -0.11 0.01 0.10 -0.26 0.10 0.36 17 6 0.11 0.25 0.17 -0.02 0.02 0.03 -0.08 -0.07 -0.04 18 1 0.16 0.26 0.13 -0.11 -0.01 0.10 0.26 0.10 -0.36 19 8 -0.16 -0.14 -0.09 0.00 -0.01 -0.01 0.01 0.03 0.01 20 8 0.16 -0.14 0.09 0.00 0.01 -0.01 -0.01 0.03 -0.01 21 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 860.8151 862.1458 931.7508 Red. masses -- 1.3660 1.1624 1.6623 Frc consts -- 0.5964 0.5091 0.8503 IR Inten -- 18.4816 13.9921 1.7900 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.04 -0.05 -0.01 0.04 0.11 0.04 0.03 2 6 -0.01 0.04 -0.04 -0.05 0.01 0.04 -0.11 0.04 -0.03 3 1 0.02 0.05 0.02 0.35 -0.05 -0.15 -0.26 0.07 0.21 4 1 -0.01 0.06 -0.02 0.35 0.05 -0.15 0.26 0.07 -0.21 5 6 0.01 -0.07 -0.01 -0.03 0.02 0.02 0.01 -0.08 -0.01 6 1 0.18 -0.11 -0.14 -0.10 0.04 0.11 -0.49 0.03 0.27 7 6 -0.01 -0.07 0.01 -0.03 -0.02 0.02 -0.01 -0.08 0.01 8 1 -0.18 -0.11 0.14 -0.10 -0.04 0.10 0.49 0.03 -0.27 9 6 -0.02 0.02 -0.01 0.02 0.01 -0.02 -0.02 0.03 -0.06 10 1 -0.01 0.05 -0.03 -0.01 -0.14 0.08 0.04 0.06 0.08 11 1 -0.02 0.02 -0.02 -0.08 0.11 0.03 -0.16 0.07 -0.05 12 6 0.02 0.02 0.01 0.02 -0.01 -0.02 0.02 0.03 0.06 13 1 0.02 0.02 0.02 -0.08 -0.11 0.03 0.16 0.07 0.05 14 1 0.01 0.06 0.03 -0.01 0.14 0.08 -0.04 0.06 -0.08 15 6 0.06 0.01 -0.02 0.00 0.02 -0.01 0.01 -0.02 -0.01 16 1 -0.40 0.26 0.43 0.35 -0.16 -0.36 0.04 -0.01 -0.02 17 6 -0.06 0.01 0.02 0.00 -0.02 -0.01 -0.01 -0.02 0.01 18 1 0.40 0.26 -0.43 0.35 0.16 -0.36 -0.04 -0.01 0.02 19 8 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.01 20 8 0.03 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 21 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.06 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5584 958.4773 970.0083 Red. masses -- 1.4368 1.4857 2.0523 Frc consts -- 0.7569 0.8042 1.1377 IR Inten -- 0.0781 0.0000 56.4915 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.01 -0.10 0.02 0.06 0.00 0.00 0.01 2 6 0.07 -0.01 0.01 0.10 0.02 -0.06 0.00 0.00 -0.01 3 1 -0.24 0.01 0.18 0.50 -0.01 -0.25 0.01 0.00 0.00 4 1 -0.24 -0.01 0.18 -0.50 -0.01 0.25 -0.01 0.00 0.00 5 6 -0.03 0.06 0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 6 1 0.46 -0.05 -0.22 -0.22 0.02 0.16 -0.03 0.01 0.03 7 6 -0.03 -0.06 0.05 0.00 -0.04 0.01 0.00 0.00 0.00 8 1 0.46 0.05 -0.22 0.22 0.02 -0.16 0.03 0.01 -0.03 9 6 -0.04 0.06 -0.05 0.05 0.01 -0.05 0.00 0.00 -0.01 10 1 -0.08 -0.08 -0.03 0.14 0.04 0.20 0.02 0.01 0.02 11 1 -0.05 0.16 0.00 -0.18 0.05 -0.03 -0.04 -0.01 -0.02 12 6 -0.04 -0.06 -0.05 -0.05 0.01 0.05 0.00 0.00 0.01 13 1 -0.05 -0.16 0.00 0.18 0.05 0.03 0.04 -0.01 0.02 14 1 -0.08 0.08 -0.03 -0.14 0.04 -0.20 -0.02 0.01 -0.02 15 6 -0.01 -0.01 0.02 0.01 -0.01 0.00 -0.04 -0.01 -0.02 16 1 0.12 -0.17 -0.20 0.02 0.01 0.01 -0.39 -0.30 -0.14 17 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.04 -0.01 0.02 18 1 0.12 0.17 -0.20 -0.02 0.01 -0.01 0.39 -0.30 0.14 19 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.12 0.00 20 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 0.12 0.00 21 6 0.02 0.00 0.01 0.00 0.02 0.00 0.00 -0.22 0.00 22 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.63 0.00 23 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.04 0.00 25 26 27 A A A Frequencies -- 992.4012 997.4083 1006.3344 Red. masses -- 1.4932 2.3957 1.6744 Frc consts -- 0.8665 1.4042 0.9991 IR Inten -- 0.7628 4.0102 0.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.04 -0.05 0.01 -0.03 2 6 0.00 0.00 0.00 -0.01 0.02 0.04 0.05 0.01 0.03 3 1 0.02 -0.01 0.01 0.17 -0.13 0.03 0.02 0.18 -0.17 4 1 0.02 0.01 0.01 0.17 0.13 0.03 -0.01 0.18 0.17 5 6 0.01 0.01 0.00 0.10 0.07 0.02 0.03 -0.06 -0.05 6 1 0.01 0.01 0.05 0.03 0.13 0.44 -0.33 0.02 0.13 7 6 0.01 -0.01 0.00 0.10 -0.07 0.02 -0.03 -0.06 0.05 8 1 0.01 -0.01 0.05 0.03 -0.13 0.44 0.33 0.02 -0.13 9 6 -0.01 0.02 -0.01 -0.11 0.15 -0.08 -0.01 0.01 0.14 10 1 -0.01 0.02 -0.01 -0.04 0.22 -0.06 -0.08 0.12 -0.20 11 1 -0.01 0.02 -0.01 -0.08 0.12 -0.06 0.42 0.12 0.16 12 6 -0.01 -0.02 -0.01 -0.11 -0.15 -0.08 0.01 0.01 -0.14 13 1 -0.01 -0.02 -0.01 -0.07 -0.12 -0.06 -0.42 0.12 -0.16 14 1 -0.01 -0.02 -0.01 -0.04 -0.22 -0.06 0.08 0.12 0.20 15 6 -0.02 0.00 -0.01 0.01 0.02 -0.04 0.02 -0.01 0.00 16 1 0.02 0.07 0.04 -0.08 0.20 0.18 -0.01 0.01 0.03 17 6 -0.02 0.00 -0.01 0.01 -0.02 -0.04 -0.02 -0.01 0.00 18 1 0.02 -0.07 0.04 -0.08 -0.20 0.18 0.01 0.01 -0.03 19 8 -0.02 0.00 0.05 0.03 0.02 0.01 -0.01 0.01 0.00 20 8 -0.02 0.00 0.05 0.03 -0.02 0.01 0.01 0.01 0.00 21 6 0.12 0.00 -0.14 -0.05 0.00 0.01 0.00 -0.01 0.00 22 1 0.31 0.00 0.64 -0.08 0.00 -0.14 0.00 -0.04 0.00 23 1 -0.63 0.00 -0.19 0.12 0.00 0.03 0.00 0.05 0.00 28 29 30 A A A Frequencies -- 1036.7777 1043.7047 1049.3946 Red. masses -- 1.1222 1.7906 2.1143 Frc consts -- 0.7107 1.1492 1.3718 IR Inten -- 4.8458 35.4748 12.8434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.06 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 -0.06 3 1 -0.01 0.00 0.00 -0.04 0.02 0.01 0.19 -0.29 0.13 4 1 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.19 -0.29 -0.13 5 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.13 0.08 -0.03 6 1 0.03 -0.01 -0.03 0.09 -0.03 -0.11 -0.14 0.12 0.19 7 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 0.08 0.03 8 1 -0.03 -0.01 0.03 0.09 0.03 -0.11 0.14 0.12 -0.19 9 6 0.01 0.00 0.00 0.01 -0.01 0.01 -0.13 -0.01 -0.01 10 1 0.01 0.00 0.02 -0.04 -0.11 -0.01 -0.22 -0.11 -0.25 11 1 -0.01 0.01 0.00 0.02 0.04 0.03 -0.01 -0.27 -0.10 12 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.13 -0.01 0.01 13 1 0.01 0.01 0.00 0.02 -0.04 0.03 0.01 -0.27 0.10 14 1 -0.01 0.00 -0.02 -0.04 0.11 -0.01 0.22 -0.11 0.25 15 6 0.02 0.00 0.03 0.00 0.03 0.01 0.00 -0.02 -0.04 16 1 0.17 0.09 0.04 0.41 0.42 0.21 -0.11 0.04 0.08 17 6 -0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 -0.02 0.04 18 1 -0.17 0.09 -0.04 0.41 -0.42 0.21 0.11 0.04 -0.08 19 8 -0.04 -0.02 0.01 0.05 -0.05 0.03 0.02 -0.01 0.03 20 8 0.04 -0.02 -0.01 0.05 0.05 0.03 -0.02 -0.01 -0.03 21 6 0.00 0.02 0.00 -0.18 0.00 -0.14 0.00 0.05 0.00 22 1 0.00 -0.56 0.00 -0.15 0.00 -0.15 0.00 -0.14 0.00 23 1 0.00 0.77 0.00 -0.13 0.00 -0.11 0.00 0.10 0.00 31 32 33 A A A Frequencies -- 1064.7039 1091.6398 1111.7228 Red. masses -- 3.9902 2.7108 1.7734 Frc consts -- 2.6650 1.9033 1.2914 IR Inten -- 0.2494 21.4327 15.6113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.03 0.02 -0.02 -0.07 -0.08 2 6 0.01 0.00 -0.03 0.00 -0.03 0.02 -0.02 0.07 -0.08 3 1 0.08 -0.14 0.08 0.04 -0.01 0.03 -0.07 -0.02 -0.08 4 1 -0.08 -0.14 -0.08 0.04 0.01 0.03 -0.07 0.02 -0.08 5 6 0.04 0.02 -0.01 0.03 0.01 0.01 -0.01 -0.08 -0.01 6 1 -0.06 0.03 0.02 -0.13 0.03 -0.02 0.15 -0.06 0.37 7 6 -0.04 0.02 0.01 0.03 -0.01 0.01 -0.01 0.08 -0.01 8 1 0.06 0.03 -0.02 -0.13 -0.03 -0.02 0.15 0.06 0.37 9 6 -0.05 0.00 -0.02 -0.02 0.00 -0.04 0.02 0.06 0.06 10 1 -0.08 -0.07 -0.07 0.18 0.34 0.13 -0.12 -0.20 -0.07 11 1 -0.03 -0.08 -0.04 -0.15 -0.21 -0.12 0.26 0.34 0.17 12 6 0.05 0.00 0.02 -0.02 0.00 -0.04 0.02 -0.06 0.06 13 1 0.03 -0.08 0.04 -0.15 0.21 -0.12 0.26 -0.34 0.17 14 1 0.08 -0.07 0.07 0.18 -0.34 0.13 -0.12 0.20 -0.07 15 6 0.18 0.02 0.18 0.13 -0.03 0.11 0.06 -0.01 0.04 16 1 0.38 -0.09 -0.09 -0.04 -0.34 -0.11 -0.09 -0.13 -0.01 17 6 -0.18 0.02 -0.18 0.13 0.03 0.11 0.06 0.01 0.04 18 1 -0.38 -0.09 0.09 -0.04 0.34 -0.11 -0.09 0.13 -0.01 19 8 -0.13 0.05 -0.11 -0.06 -0.14 -0.02 -0.03 -0.05 -0.01 20 8 0.13 0.05 0.11 -0.06 0.14 -0.02 -0.03 0.05 -0.01 21 6 0.00 -0.21 0.00 -0.10 0.00 -0.10 -0.02 0.00 -0.02 22 1 0.00 0.56 0.00 -0.09 0.00 -0.10 -0.02 0.00 -0.03 23 1 0.00 -0.03 0.00 -0.22 0.00 -0.10 -0.07 0.00 -0.03 34 35 36 A A A Frequencies -- 1140.6977 1141.6795 1167.4059 Red. masses -- 1.3702 1.1135 2.5706 Frc consts -- 1.0505 0.8551 2.0641 IR Inten -- 4.6078 1.6781 184.5494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 2 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 0.02 -0.01 3 1 -0.08 0.11 -0.09 0.00 -0.01 0.01 -0.01 -0.06 0.03 4 1 -0.08 -0.11 -0.09 0.00 -0.01 -0.01 -0.01 0.06 0.03 5 6 -0.07 -0.05 0.02 -0.02 0.00 0.01 -0.01 -0.01 0.01 6 1 0.25 -0.06 0.26 -0.05 -0.01 -0.08 0.06 -0.01 0.07 7 6 -0.07 0.05 0.02 0.02 0.00 -0.01 -0.01 0.01 0.01 8 1 0.25 0.06 0.26 0.05 -0.01 0.08 0.06 0.01 0.07 9 6 0.05 0.04 0.00 -0.03 0.00 0.06 0.01 -0.02 0.00 10 1 0.23 0.33 0.21 0.18 0.50 0.11 0.00 0.00 -0.03 11 1 -0.13 -0.26 -0.11 -0.09 -0.41 -0.11 -0.05 -0.06 -0.02 12 6 0.05 -0.04 0.00 0.03 0.00 -0.06 0.01 0.02 0.00 13 1 -0.13 0.26 -0.11 0.09 -0.42 0.11 -0.05 0.06 -0.02 14 1 0.23 -0.33 0.21 -0.18 0.50 -0.11 0.00 0.00 -0.03 15 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.07 16 1 0.15 0.06 -0.03 0.01 -0.01 -0.02 -0.47 -0.38 -0.22 17 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.07 18 1 0.15 -0.06 -0.03 -0.01 -0.01 0.02 -0.47 0.38 -0.22 19 8 0.01 0.02 0.00 0.00 0.00 0.00 0.14 -0.04 0.11 20 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.14 0.04 0.11 21 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 -0.10 22 1 0.01 0.00 0.01 0.00 0.01 0.00 -0.03 0.00 0.07 23 1 0.03 0.00 0.01 0.00 0.01 0.00 0.07 0.00 -0.04 37 38 39 A A A Frequencies -- 1173.5372 1190.3419 1192.2779 Red. masses -- 1.2153 1.0331 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0078 0.0073 3.4725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 3 1 -0.07 0.61 -0.30 0.05 -0.31 0.16 0.01 -0.06 0.03 4 1 -0.07 -0.61 -0.30 -0.05 -0.31 -0.16 -0.01 -0.06 -0.03 5 6 0.00 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.01 0.00 6 1 -0.04 0.04 -0.02 -0.30 0.00 -0.49 -0.03 0.01 -0.05 7 6 0.00 -0.03 -0.03 0.01 0.01 0.02 0.00 0.01 0.00 8 1 -0.04 -0.04 -0.02 0.30 0.00 0.49 0.03 0.01 0.05 9 6 0.01 0.06 0.02 0.02 0.01 0.00 0.00 0.00 0.00 10 1 -0.05 -0.05 -0.05 0.03 0.06 -0.01 0.01 0.01 0.01 11 1 0.00 0.01 0.00 0.03 0.18 0.06 0.01 0.00 0.00 12 6 0.01 -0.06 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.03 0.18 -0.06 -0.01 0.00 0.00 14 1 -0.05 0.05 -0.05 -0.03 0.06 0.01 -0.01 0.01 -0.01 15 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.05 -0.06 -0.04 16 1 -0.07 -0.03 0.00 -0.06 -0.03 -0.01 0.37 0.39 0.20 17 6 0.01 0.00 0.00 0.00 0.01 0.00 0.05 -0.06 0.04 18 1 -0.07 0.03 0.00 0.06 -0.03 0.01 -0.37 0.39 -0.20 19 8 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.03 0.05 -0.03 20 8 0.01 0.01 0.01 0.00 -0.01 0.00 0.03 0.05 0.03 21 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 22 1 -0.01 0.00 -0.01 0.00 0.02 0.00 0.00 -0.35 0.00 23 1 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.42 0.00 40 41 42 A A A Frequencies -- 1201.4239 1269.9900 1276.9491 Red. masses -- 1.1077 1.1119 1.5409 Frc consts -- 0.9420 1.0566 1.4804 IR Inten -- 1.8893 15.8611 4.4466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 2 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 3 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.15 0.10 4 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.15 0.10 5 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.03 -0.02 6 1 -0.19 -0.01 -0.24 0.04 0.01 0.06 -0.18 -0.02 -0.20 7 6 0.00 0.02 0.01 0.00 0.01 0.00 -0.02 0.03 -0.02 8 1 -0.19 0.01 -0.24 -0.04 0.01 -0.06 -0.18 0.02 -0.20 9 6 0.00 0.04 0.00 0.04 -0.04 0.04 0.01 0.15 0.00 10 1 0.19 0.34 0.17 -0.07 0.21 -0.44 -0.02 -0.30 0.28 11 1 0.23 0.37 0.14 -0.46 0.18 0.07 0.24 -0.34 -0.14 12 6 0.00 -0.04 0.00 -0.04 -0.04 -0.04 0.01 -0.15 0.00 13 1 0.23 -0.37 0.14 0.46 0.18 -0.07 0.24 0.34 -0.14 14 1 0.19 -0.34 0.17 0.07 0.21 0.44 -0.02 0.30 0.28 15 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.00 -0.03 0.02 0.01 0.00 -0.04 -0.01 0.00 17 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.00 -0.03 -0.02 0.01 0.00 -0.04 0.01 0.00 19 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.09 23 1 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.01 43 44 45 A A A Frequencies -- 1285.3415 1287.3923 1301.8305 Red. masses -- 1.4490 1.1223 1.5251 Frc consts -- 1.4105 1.0959 1.5228 IR Inten -- 39.1991 2.5318 9.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 3 1 -0.02 0.13 -0.08 0.01 -0.02 0.01 -0.03 0.19 -0.11 4 1 -0.02 -0.13 -0.08 0.01 0.02 0.01 0.03 0.19 0.11 5 6 0.03 0.03 0.02 0.00 0.00 0.00 0.03 0.01 0.03 6 1 0.15 0.02 0.17 -0.02 0.00 -0.03 -0.08 0.00 -0.14 7 6 0.03 -0.03 0.02 0.00 0.00 0.00 -0.03 0.01 -0.03 8 1 0.15 -0.02 0.17 -0.02 0.00 -0.03 0.08 0.00 0.14 9 6 -0.08 -0.09 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.09 -0.15 0.40 0.00 -0.02 0.03 -0.04 -0.06 -0.04 11 1 0.45 -0.09 -0.01 0.02 -0.02 -0.01 -0.06 -0.06 -0.03 12 6 -0.08 0.09 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.45 0.09 -0.01 0.02 0.02 -0.01 0.06 -0.06 0.03 14 1 0.09 0.15 0.40 0.00 0.02 0.03 0.04 -0.06 0.04 15 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.06 0.05 0.04 16 1 0.01 0.00 -0.01 -0.04 -0.02 -0.02 -0.11 -0.13 -0.08 17 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.06 0.05 -0.04 18 1 0.01 0.00 -0.01 -0.04 0.02 -0.02 0.11 -0.13 0.08 19 8 0.00 0.00 0.00 0.02 -0.01 0.02 -0.05 -0.03 -0.03 20 8 0.00 0.00 0.00 0.02 0.01 0.02 0.05 -0.03 0.03 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.13 0.00 22 1 0.00 0.00 -0.01 -0.17 0.00 -0.67 0.00 -0.60 0.00 23 1 -0.01 0.00 0.00 -0.71 0.00 -0.07 0.00 -0.58 0.00 46 47 48 A A A Frequencies -- 1305.4212 1345.4712 1394.4753 Red. masses -- 1.3634 1.8489 4.6167 Frc consts -- 1.3689 1.9720 5.2893 IR Inten -- 2.3019 17.2343 35.7077 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.00 0.03 -0.01 0.03 -0.18 0.07 2 6 -0.01 -0.06 -0.03 0.00 0.03 0.01 0.03 0.18 0.07 3 1 -0.06 0.40 -0.23 0.02 -0.19 0.11 0.06 -0.03 -0.03 4 1 0.06 0.40 0.23 -0.02 -0.19 -0.11 0.06 0.03 -0.03 5 6 0.05 0.02 0.06 -0.05 -0.05 -0.05 -0.12 0.08 -0.04 6 1 -0.20 0.01 -0.31 -0.03 -0.03 0.00 0.09 0.01 -0.21 7 6 -0.05 0.02 -0.06 0.05 -0.05 0.05 -0.12 -0.08 -0.04 8 1 0.20 0.01 0.31 0.03 -0.03 0.00 0.09 -0.01 -0.21 9 6 0.00 0.03 -0.01 0.11 0.11 0.09 0.02 -0.02 0.00 10 1 -0.08 -0.14 -0.08 -0.17 -0.38 -0.10 0.13 0.18 0.13 11 1 -0.12 -0.14 -0.07 -0.15 -0.42 -0.15 0.09 0.10 0.04 12 6 0.00 0.03 0.01 -0.11 0.11 -0.09 0.02 0.02 0.00 13 1 0.12 -0.14 0.07 0.15 -0.42 0.15 0.09 -0.10 0.04 14 1 0.08 -0.14 0.08 0.17 -0.38 0.10 0.13 -0.18 0.13 15 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.09 0.30 -0.03 16 1 0.06 0.07 0.04 -0.01 -0.01 -0.01 -0.42 0.10 0.01 17 6 0.03 -0.02 0.02 0.00 0.00 0.00 0.09 -0.30 -0.03 18 1 -0.06 0.07 -0.04 0.01 -0.01 0.01 -0.42 -0.10 0.01 19 8 0.02 0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 20 8 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 21 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.03 0.00 0.01 22 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 23 1 0.00 0.23 0.00 0.00 0.00 0.00 0.01 0.00 0.02 49 50 51 A A A Frequencies -- 1441.6095 1557.3612 1607.2499 Red. masses -- 3.4398 8.7818 7.9798 Frc consts -- 4.2120 12.5491 12.1453 IR Inten -- 1.2816 17.1162 5.9544 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 0.09 -0.06 0.34 -0.18 0.12 -0.19 0.33 2 6 0.04 -0.21 0.09 -0.06 -0.34 -0.18 -0.12 -0.19 -0.33 3 1 0.11 -0.20 0.29 -0.07 0.05 -0.02 0.03 0.32 -0.05 4 1 0.11 0.20 0.29 -0.07 -0.05 -0.02 -0.03 0.32 0.05 5 6 -0.12 0.02 -0.20 0.11 -0.13 0.19 -0.16 0.15 -0.33 6 1 0.23 0.06 0.38 0.05 -0.09 0.09 0.09 0.14 0.06 7 6 -0.12 -0.02 -0.20 0.11 0.13 0.19 0.16 0.15 0.33 8 1 0.23 -0.06 0.38 0.05 0.09 0.09 -0.09 0.14 -0.06 9 6 0.03 -0.01 0.03 -0.02 0.02 -0.01 0.04 -0.01 0.04 10 1 0.06 0.09 0.06 -0.07 -0.10 -0.08 0.03 0.05 0.06 11 1 0.14 0.13 0.07 -0.12 -0.11 -0.04 0.16 0.10 0.04 12 6 0.03 0.01 0.03 -0.02 -0.02 -0.01 -0.04 -0.01 -0.04 13 1 0.14 -0.13 0.07 -0.12 0.11 -0.04 -0.16 0.10 -0.04 14 1 0.06 -0.09 0.06 -0.07 0.10 -0.08 -0.03 0.05 -0.06 15 6 0.01 0.01 0.00 -0.01 0.36 0.02 0.02 -0.01 0.00 16 1 -0.04 0.00 0.01 -0.11 0.09 -0.22 -0.05 0.01 0.04 17 6 0.01 -0.01 0.00 -0.01 -0.36 0.02 -0.02 -0.01 0.00 18 1 -0.04 0.00 0.01 -0.11 -0.09 -0.22 0.05 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2025 2661.2405 2675.5178 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5036 25.0316 69.6829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 10 1 -0.48 0.18 0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 11 1 0.00 -0.17 0.43 0.00 0.00 0.00 0.00 0.17 -0.42 12 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 13 1 0.00 -0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 14 1 0.48 0.18 -0.16 0.00 0.00 0.00 0.48 0.19 -0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.61 0.00 -0.15 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.08 0.00 -0.77 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4902 2737.0272 2738.5900 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6714 4.7063 IR Inten -- 28.9530 1.0321 25.6516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 1 0.00 0.00 -0.01 0.03 0.04 0.06 -0.06 -0.07 -0.11 4 1 0.00 0.00 -0.01 -0.03 0.04 -0.06 0.06 -0.07 0.11 5 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.04 0.01 6 1 0.00 0.00 0.00 -0.05 -0.32 0.04 0.08 0.52 -0.05 7 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.04 -0.01 8 1 0.00 0.00 0.00 0.05 -0.32 -0.04 -0.08 0.51 0.05 9 6 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 -0.02 0.01 10 1 0.00 0.00 0.00 -0.35 0.13 0.15 -0.20 0.07 0.08 11 1 0.00 0.00 0.01 0.03 0.16 -0.43 0.02 0.09 -0.26 12 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 13 1 0.00 0.00 0.01 -0.03 0.16 0.43 -0.02 0.09 0.26 14 1 0.00 0.00 0.00 0.35 0.13 -0.15 0.20 0.07 -0.09 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 16 1 0.01 -0.01 0.02 -0.04 0.08 -0.08 0.09 -0.18 0.18 17 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 18 1 0.01 0.01 0.02 0.04 0.08 0.08 -0.09 -0.18 -0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7369 2742.8043 2748.2246 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6277 4.7457 4.7802 IR Inten -- 39.2974 9.6945 204.9353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.06 -0.08 -0.11 -0.02 -0.02 -0.03 4 1 0.00 0.00 0.00 -0.06 0.08 -0.11 0.02 -0.02 0.03 5 6 -0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 -0.02 0.00 6 1 0.02 0.16 -0.02 0.09 0.63 -0.07 0.04 0.29 -0.03 7 6 -0.01 0.01 0.00 0.00 0.05 0.01 0.00 -0.02 0.00 8 1 0.03 -0.17 -0.02 0.09 -0.63 -0.07 -0.04 0.28 0.03 9 6 -0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 0.39 -0.14 -0.17 -0.08 0.03 0.04 -0.02 0.01 0.01 11 1 -0.04 -0.18 0.49 0.01 0.04 -0.12 0.00 0.01 -0.04 12 6 -0.03 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 13 1 -0.04 0.18 0.49 0.01 -0.04 -0.12 0.00 0.01 0.04 14 1 0.39 0.14 -0.16 -0.08 -0.03 0.04 0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.04 0.03 16 1 0.00 0.01 -0.01 0.06 -0.13 0.13 -0.21 0.42 -0.43 17 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.04 -0.03 18 1 0.00 -0.01 -0.01 0.06 0.13 0.13 0.21 0.42 0.43 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8388 2758.5148 2769.1118 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.1006 65.8375 57.1431 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 2 6 0.01 0.00 0.01 0.02 -0.03 0.04 -0.02 0.02 -0.04 3 1 -0.08 -0.09 -0.14 0.28 0.34 0.52 0.28 0.33 0.50 4 1 -0.08 0.09 -0.14 -0.28 0.34 -0.52 0.28 -0.33 0.50 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 1 0.02 0.15 -0.02 0.02 0.17 -0.02 0.03 0.18 -0.02 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 8 1 0.02 -0.15 -0.02 -0.02 0.17 0.02 0.03 -0.18 -0.02 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 0.00 0.00 0.00 -0.02 0.01 0.01 11 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 14 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 15 6 0.02 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 16 1 -0.21 0.44 -0.45 0.01 -0.02 0.02 -0.04 0.09 -0.09 17 6 0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.01 18 1 -0.21 -0.44 -0.45 -0.01 -0.02 -0.02 -0.04 -0.09 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.924481668.833431815.09794 X 0.99938 0.00000 0.03515 Y 0.00000 1.00000 0.00000 Z -0.03515 0.00000 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95334 1.08144 0.99429 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.9 (Joules/Mol) 112.09916 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.90 183.02 228.25 262.49 293.49 (Kelvin) 323.35 368.87 517.03 656.44 758.52 769.77 819.96 1000.92 1106.55 1119.62 1134.75 1185.66 1238.52 1240.43 1340.58 1360.45 1379.03 1395.62 1427.84 1435.05 1447.89 1491.69 1501.66 1509.84 1531.87 1570.62 1599.52 1641.21 1642.62 1679.63 1688.46 1712.63 1715.42 1728.58 1827.23 1837.24 1849.32 1852.27 1873.04 1878.21 1935.83 2006.34 2074.15 2240.69 2312.47 3817.36 3828.93 3849.47 3883.96 3937.97 3940.22 3940.43 3946.28 3954.08 3963.59 3968.88 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.656 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.343 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525809D-66 -66.279172 -152.613433 Total V=0 0.776216D+16 15.889983 36.588037 Vib (Bot) 0.119104D-79 -79.924072 -184.031978 Vib (Bot) 1 0.267302D+01 0.427002 0.983208 Vib (Bot) 2 0.160376D+01 0.205138 0.472348 Vib (Bot) 3 0.127487D+01 0.105467 0.242846 Vib (Bot) 4 0.109999D+01 0.041389 0.095302 Vib (Bot) 5 0.976006D+00 -0.010548 -0.024287 Vib (Bot) 6 0.878387D+00 -0.056314 -0.129668 Vib (Bot) 7 0.758950D+00 -0.119787 -0.275819 Vib (Bot) 8 0.510269D+00 -0.292200 -0.672816 Vib (Bot) 9 0.373947D+00 -0.427189 -0.983640 Vib (Bot) 10 0.304149D+00 -0.516914 -1.190238 Vib (Bot) 11 0.297524D+00 -0.526478 -1.212261 Vib (Bot) 12 0.270080D+00 -0.568507 -1.309037 Vib (V=0) 0.175826D+03 2.245082 5.169493 Vib (V=0) 1 0.321938D+01 0.507772 1.169189 Vib (V=0) 2 0.217989D+01 0.338435 0.779274 Vib (V=0) 3 0.186942D+01 0.271706 0.625626 Vib (V=0) 4 0.170830D+01 0.232563 0.535497 Vib (V=0) 5 0.159663D+01 0.203203 0.467892 Vib (V=0) 6 0.151072D+01 0.179185 0.412589 Vib (V=0) 7 0.140885D+01 0.148864 0.342773 Vib (V=0) 8 0.121441D+01 0.084364 0.194254 Vib (V=0) 9 0.112437D+01 0.050909 0.117222 Vib (V=0) 10 0.108524D+01 0.035526 0.081802 Vib (V=0) 11 0.108183D+01 0.034157 0.078650 Vib (V=0) 12 0.106828D+01 0.028685 0.066051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598854D+06 5.777321 13.302774 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000440 -0.000002072 -0.000002489 2 6 0.000000500 0.000001844 -0.000001375 3 1 0.000000075 0.000000210 -0.000000266 4 1 0.000000036 -0.000000262 -0.000000410 5 6 0.000002437 0.000000340 0.000004225 6 1 -0.000000607 0.000000500 -0.000000318 7 6 -0.000000123 0.000000398 0.000002289 8 1 0.000000960 0.000000267 0.000000749 9 6 -0.000000983 -0.000000334 -0.000000280 10 1 0.000000050 -0.000000039 0.000000076 11 1 -0.000000086 -0.000000097 -0.000000101 12 6 0.000000027 0.000000351 -0.000000274 13 1 -0.000000025 -0.000000023 0.000000096 14 1 -0.000000017 -0.000000047 0.000000000 15 6 -0.000002563 0.000002502 -0.000002543 16 1 0.000000291 0.000000104 0.000001260 17 6 -0.000001498 -0.000003946 -0.000000753 18 1 0.000000562 0.000000408 0.000000237 19 8 0.000000275 0.000000310 0.000000052 20 8 -0.000000154 -0.000000441 0.000000163 21 6 0.000000673 0.000000115 -0.000000460 22 1 -0.000000219 -0.000000058 -0.000000087 23 1 -0.000000052 -0.000000031 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001146 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002703 RMS 0.000000448 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 --- -0.09659 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03296 0.03745 0.04072 Eigenvalues --- 0.04608 0.04632 0.05592 0.05695 0.05786 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07186 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26373 0.26775 0.26809 Eigenvalues --- 0.26986 0.27618 0.28278 0.31242 0.32360 Eigenvalues --- 0.32604 0.34189 0.34695 0.38083 0.42073 Eigenvalues --- 0.49367 0.51817 0.57761 Eigenvectors required to have negative eigenvalues: R8 R11 R18 R1 R3 1 0.59100 0.59097 -0.15914 0.15654 -0.14129 R5 D67 D69 D72 D76 1 -0.14128 0.13940 -0.13940 -0.11095 0.11094 Angle between quadratic step and forces= 88.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000873 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 2.66063 0.00000 0.00000 0.00000 0.00000 2.66063 R2 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R3 2.62360 0.00000 0.00000 0.00000 0.00000 2.62360 R4 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R5 2.62360 0.00000 0.00000 0.00000 0.00000 2.62360 R6 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R7 2.85368 0.00000 0.00000 0.00000 0.00000 2.85367 R8 4.04783 0.00000 0.00000 0.00002 0.00002 4.04785 R9 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R10 2.85367 0.00000 0.00000 0.00000 0.00000 2.85367 R11 4.04792 0.00000 0.00000 -0.00007 -0.00007 4.04785 R12 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R13 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R14 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R15 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R16 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R17 2.02813 0.00000 0.00000 0.00000 0.00000 2.02812 R18 2.64440 0.00000 0.00000 0.00000 0.00000 2.64440 R19 2.66727 0.00000 0.00000 0.00000 0.00000 2.66726 R20 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R21 2.66726 0.00000 0.00000 0.00001 0.00001 2.66726 R22 2.74589 0.00000 0.00000 0.00000 0.00000 2.74589 R23 2.74590 0.00000 0.00000 0.00000 0.00000 2.74589 R24 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R25 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 A1 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A2 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A3 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A4 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A5 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A6 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A7 2.09655 0.00000 0.00000 0.00000 0.00000 2.09655 A8 2.09449 0.00000 0.00000 0.00001 0.00001 2.09450 A9 1.70228 0.00000 0.00000 -0.00001 -0.00001 1.70227 A10 2.01602 0.00000 0.00000 0.00000 0.00000 2.01603 A11 1.71228 0.00000 0.00000 -0.00001 -0.00001 1.71228 A12 1.66231 0.00000 0.00000 -0.00001 -0.00001 1.66230 A13 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A14 2.09450 0.00000 0.00000 -0.00001 -0.00001 2.09450 A15 1.70226 0.00000 0.00000 0.00001 0.00001 1.70227 A16 2.01603 0.00000 0.00000 -0.00001 -0.00001 2.01603 A17 1.71225 0.00000 0.00000 0.00003 0.00003 1.71228 A18 1.66229 0.00000 0.00000 0.00001 0.00001 1.66230 A19 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A20 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A21 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A22 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A23 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A24 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A25 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A26 1.93894 0.00000 0.00000 0.00000 0.00000 1.93894 A27 1.87874 0.00000 0.00000 0.00000 0.00000 1.87874 A28 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A29 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A30 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A31 1.53316 0.00000 0.00000 -0.00001 -0.00001 1.53314 A32 1.88256 0.00000 0.00000 -0.00001 -0.00001 1.88255 A33 1.77886 0.00000 0.00000 0.00001 0.00001 1.77887 A34 2.29953 0.00000 0.00000 0.00001 0.00001 2.29954 A35 1.94733 0.00000 0.00000 0.00000 0.00000 1.94733 A36 1.90619 0.00000 0.00000 0.00000 0.00000 1.90620 A37 1.88253 0.00000 0.00000 0.00002 0.00002 1.88255 A38 1.53313 0.00000 0.00000 0.00001 0.00001 1.53314 A39 1.77886 0.00000 0.00000 0.00001 0.00001 1.77887 A40 2.29954 0.00000 0.00000 -0.00001 -0.00001 2.29954 A41 1.90620 0.00000 0.00000 0.00000 0.00000 1.90620 A42 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94733 A43 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A44 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A45 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A46 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A47 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A48 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A49 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.95168 0.00000 0.00000 0.00000 0.00000 -2.95167 D3 2.95167 0.00000 0.00000 0.00001 0.00001 2.95167 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -2.95064 0.00000 0.00000 0.00002 0.00002 -2.95063 D6 0.61838 0.00000 0.00000 -0.00001 -0.00001 0.61837 D7 -1.13626 0.00000 0.00000 0.00000 0.00000 -1.13626 D8 -0.00045 0.00000 0.00000 0.00002 0.00002 -0.00043 D9 -2.71461 0.00000 0.00000 0.00000 0.00000 -2.71462 D10 1.81393 0.00000 0.00000 0.00001 0.00001 1.81394 D11 2.95059 0.00000 0.00000 0.00004 0.00004 2.95063 D12 -0.61835 0.00000 0.00000 -0.00002 -0.00002 -0.61837 D13 1.13626 0.00000 0.00000 0.00000 0.00000 1.13626 D14 0.00039 0.00000 0.00000 0.00004 0.00004 0.00043 D15 2.71463 0.00000 0.00000 -0.00001 -0.00001 2.71462 D16 -1.81394 0.00000 0.00000 0.00000 0.00000 -1.81394 D17 1.51556 0.00000 0.00000 0.00002 0.00002 1.51558 D18 -2.76310 0.00000 0.00000 0.00002 0.00002 -2.76308 D19 -0.58844 0.00000 0.00000 0.00002 0.00002 -0.58842 D20 -1.21748 0.00000 0.00000 0.00000 0.00000 -1.21749 D21 0.78704 0.00000 0.00000 0.00000 0.00000 0.78703 D22 2.96170 0.00000 0.00000 0.00000 0.00000 2.96169 D23 -2.99034 0.00000 0.00000 0.00001 0.00001 -2.99033 D24 -0.98582 0.00000 0.00000 0.00001 0.00001 -0.98582 D25 1.18884 0.00000 0.00000 0.00001 0.00001 1.18885 D26 -2.95432 0.00000 0.00000 0.00000 0.00000 -2.95431 D27 0.99933 0.00000 0.00000 0.00000 0.00000 0.99933 D28 -1.00654 0.00000 0.00000 0.00000 0.00000 -1.00654 D29 -0.82471 0.00000 0.00000 0.00000 0.00000 -0.82470 D30 3.12894 0.00000 0.00000 0.00000 0.00000 3.12894 D31 1.12307 0.00000 0.00000 0.00000 0.00000 1.12307 D32 1.21275 0.00000 0.00000 0.00000 0.00000 1.21276 D33 -1.11678 0.00000 0.00000 0.00000 0.00000 -1.11678 D34 -3.12265 0.00000 0.00000 0.00000 0.00000 -3.12265 D35 0.58840 0.00000 0.00000 0.00002 0.00002 0.58842 D36 2.76306 0.00000 0.00000 0.00002 0.00002 2.76308 D37 -1.51561 0.00000 0.00000 0.00002 0.00002 -1.51558 D38 -2.96167 0.00000 0.00000 -0.00002 -0.00002 -2.96169 D39 -0.78701 0.00000 0.00000 -0.00003 -0.00003 -0.78703 D40 1.21751 0.00000 0.00000 -0.00002 -0.00002 1.21749 D41 -1.18886 0.00000 0.00000 0.00001 0.00001 -1.18885 D42 0.98581 0.00000 0.00000 0.00001 0.00001 0.98582 D43 2.99033 0.00000 0.00000 0.00001 0.00001 2.99033 D44 -0.99934 0.00000 0.00000 0.00001 0.00001 -0.99933 D45 2.95431 0.00000 0.00000 0.00001 0.00001 2.95431 D46 1.00653 0.00000 0.00000 0.00001 0.00001 1.00654 D47 -3.12895 0.00000 0.00000 0.00000 0.00000 -3.12894 D48 0.82470 0.00000 0.00000 0.00000 0.00000 0.82470 D49 -1.12308 0.00000 0.00000 0.00001 0.00001 -1.12307 D50 1.11678 0.00000 0.00000 0.00000 0.00000 1.11678 D51 -1.21276 0.00000 0.00000 0.00000 0.00000 -1.21276 D52 3.12265 0.00000 0.00000 0.00001 0.00001 3.12265 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 -2.18108 0.00000 0.00000 -0.00002 -0.00002 -2.18111 D55 2.08833 0.00000 0.00000 -0.00003 -0.00003 2.08831 D56 -2.08828 0.00000 0.00000 -0.00003 -0.00003 -2.08831 D57 2.01380 0.00000 0.00000 -0.00002 -0.00002 2.01377 D58 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D59 2.18113 0.00000 0.00000 -0.00003 -0.00003 2.18111 D60 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D61 -2.01374 0.00000 0.00000 -0.00003 -0.00003 -2.01377 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 1.80762 0.00000 0.00000 0.00002 0.00002 1.80765 D64 -1.92000 0.00000 0.00000 -0.00002 -0.00002 -1.92002 D65 -1.80767 0.00000 0.00000 0.00002 0.00002 -1.80765 D66 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D67 2.55551 0.00000 0.00000 0.00001 0.00001 2.55551 D68 1.92003 0.00000 0.00000 0.00000 0.00000 1.92002 D69 -2.55554 0.00000 0.00000 0.00003 0.00003 -2.55551 D70 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D71 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 D72 -2.77836 0.00000 0.00000 -0.00001 -0.00001 -2.77837 D73 -0.09652 0.00000 0.00000 0.00001 0.00001 -0.09651 D74 -1.89189 0.00000 0.00000 0.00000 0.00000 -1.89190 D75 0.09649 0.00000 0.00000 0.00001 0.00001 0.09651 D76 2.77840 0.00000 0.00000 -0.00002 -0.00002 2.77837 D77 0.15266 0.00000 0.00000 0.00000 0.00000 0.15266 D78 2.17552 0.00000 0.00000 0.00000 0.00000 2.17551 D79 -1.88895 0.00000 0.00000 -0.00001 -0.00001 -1.88896 D80 -0.15265 0.00000 0.00000 -0.00001 -0.00001 -0.15266 D81 -2.17551 0.00000 0.00000 -0.00001 -0.00001 -2.17551 D82 1.88897 0.00000 0.00000 -0.00001 -0.00001 1.88896 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.561042D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 -DE/DX = 0.0 ! ! R2 R(1,3) 1.086 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3884 -DE/DX = 0.0 ! ! R4 R(2,4) 1.086 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3883 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0892 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5101 -DE/DX = 0.0 ! ! R8 R(5,15) 2.142 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0892 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5101 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1421 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1113 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1057 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5426 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1057 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1113 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0732 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3994 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4115 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0732 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4115 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1471 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.0433 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.8889 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.1469 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.0434 -DE/DX = 0.0 ! ! A6 A(4,2,7) 120.889 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.1236 -DE/DX = 0.0 ! ! A8 A(1,5,9) 120.0054 -DE/DX = 0.0 ! ! A9 A(1,5,15) 97.5332 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.5097 -DE/DX = 0.0 ! ! A11 A(6,5,15) 98.1065 -DE/DX = 0.0 ! ! A12 A(9,5,15) 95.2431 -DE/DX = 0.0 ! ! A13 A(2,7,8) 120.124 -DE/DX = 0.0 ! ! A14 A(2,7,12) 120.0061 -DE/DX = 0.0 ! ! A15 A(2,7,17) 97.5323 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.5101 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.1046 -DE/DX = 0.0 ! ! A18 A(12,7,17) 95.2421 -DE/DX = 0.0 ! ! A19 A(5,9,10) 107.6437 -DE/DX = 0.0 ! ! A20 A(5,9,11) 111.0933 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.8092 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3413 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2087 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4163 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.8092 -DE/DX = 0.0 ! ! A26 A(7,12,13) 111.0932 -DE/DX = 0.0 ! ! A27 A(7,12,14) 107.6437 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.4164 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.2087 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3412 -DE/DX = 0.0 ! ! A31 A(5,15,16) 87.8433 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.8626 -DE/DX = 0.0 ! ! A33 A(5,15,19) 101.9212 -DE/DX = 0.0 ! ! A34 A(16,15,17) 131.7531 -DE/DX = 0.0 ! ! A35 A(16,15,19) 111.5736 -DE/DX = 0.0 ! ! A36 A(17,15,19) 109.2169 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.861 -DE/DX = 0.0 ! ! A38 A(7,17,18) 87.8418 -DE/DX = 0.0 ! ! A39 A(7,17,20) 101.9211 -DE/DX = 0.0 ! ! A40 A(15,17,18) 131.7542 -DE/DX = 0.0 ! ! A41 A(15,17,20) 109.2173 -DE/DX = 0.0 ! ! A42 A(18,17,20) 111.574 -DE/DX = 0.0 ! ! A43 A(15,19,21) 107.1302 -DE/DX = 0.0 ! ! A44 A(17,20,21) 107.1301 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.4975 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.0664 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.7139 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.0663 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.7136 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.3556 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -169.1187 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 169.118 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) -0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -169.0594 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 35.4304 -DE/DX = 0.0 ! ! D7 D(2,1,5,15) -65.1031 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -0.0256 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) -155.5359 -DE/DX = 0.0 ! ! D10 D(3,1,5,15) 103.9307 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 169.0565 -DE/DX = 0.0 ! ! D12 D(1,2,7,12) -35.429 -DE/DX = 0.0 ! ! D13 D(1,2,7,17) 65.1029 -DE/DX = 0.0 ! ! D14 D(4,2,7,8) 0.0223 -DE/DX = 0.0 ! ! D15 D(4,2,7,12) 155.5369 -DE/DX = 0.0 ! ! D16 D(4,2,7,17) -103.9313 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) 86.8354 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) -158.3142 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -33.7151 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -69.7566 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 45.0938 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.6929 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -171.3339 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -56.4835 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 68.1155 -DE/DX = 0.0 ! ! D26 D(1,5,15,16) -169.2699 -DE/DX = 0.0 ! ! D27 D(1,5,15,17) 57.2574 -DE/DX = 0.0 ! ! D28 D(1,5,15,19) -57.6704 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) -47.2522 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 179.2752 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) 64.3474 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 69.4857 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -63.987 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) -178.9148 -DE/DX = 0.0 ! ! D35 D(2,7,12,9) 33.7127 -DE/DX = 0.0 ! ! D36 D(2,7,12,13) 158.3118 -DE/DX = 0.0 ! ! D37 D(2,7,12,14) -86.8379 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.6912 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -45.0921 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 69.7582 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -68.1164 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 56.4827 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 171.333 -DE/DX = 0.0 ! ! D44 D(2,7,17,15) -57.258 -DE/DX = 0.0 ! ! D45 D(2,7,17,18) 169.2692 -DE/DX = 0.0 ! ! D46 D(2,7,17,20) 57.6697 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -179.2754 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) 47.2517 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) -64.3478 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 63.9868 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -69.486 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) 178.9144 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.0014 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) -124.967 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) 119.6526 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) -119.6496 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 115.382 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0015 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) 124.9698 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0014 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -115.379 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) 0.0003 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) 103.5693 -DE/DX = 0.0 ! ! D64 D(5,15,17,20) -110.0081 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) -103.572 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.003 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 146.4197 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) 110.0093 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -146.4217 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.001 -DE/DX = 0.0 ! ! D71 D(5,15,19,21) 108.3977 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -159.1885 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -5.5302 -DE/DX = 0.0 ! ! D74 D(7,17,20,21) -108.3975 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 5.5287 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 159.1903 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 8.747 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 124.6479 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -108.229 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -8.7464 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -124.6473 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 10:14:01 2018.