Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2 \endo\TS_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0809 -0.77151 -0.57417 C -2.08116 0.77104 -0.57437 C -0.99089 1.35674 0.29088 C -0.60045 0.70421 1.45245 C -0.60025 -0.70374 1.45263 C -0.99035 -1.35665 0.29112 H -3.0544 -1.13725 -0.18239 H -2.01851 1.15665 -1.60875 H -0.83665 2.43013 0.18864 H -0.13871 1.24979 2.27012 H -0.13842 -1.249 2.27045 H -0.83592 -2.43005 0.18925 H -2.01827 -1.15734 -1.60847 H -3.05484 1.13656 -0.18281 C 2.40404 0.00026 0.32808 C 0.62247 0.69946 -0.95599 C 0.62255 -0.6999 -0.95562 H 2.2378 0.00053 1.41328 H 0.29477 1.414 -1.68663 H 0.29547 -1.41476 -1.68627 H 3.44957 0.00029 -0.0045 O 1.74936 -1.16419 -0.24358 O 1.74912 1.16432 -0.24416 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5426 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5101 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1113 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1057 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5101 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1057 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1113 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.1423 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4079 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.086 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3884 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.086 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1418 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8098 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.2088 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.416 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.6435 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 111.0931 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.3412 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8089 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.4175 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.2086 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 111.0908 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.6455 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.3411 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.0091 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.51 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 95.2351 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 120.1249 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 97.525 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 98.1098 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.044 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.8889 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 120.1468 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.0428 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 120.1473 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.8887 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.004 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 115.5088 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 95.2487 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 120.1221 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 97.5388 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 98.1043 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3555 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.7146 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.713 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.0664 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.0662 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4978 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.8602 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 87.8231 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 101.9208 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.758 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2189 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5802 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.8634 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 87.8537 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 101.9272 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7498 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.215 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5695 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1308 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1303 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0059 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 124.9599 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -119.6591 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 119.6454 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -115.3888 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) -0.0079 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -124.9743 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) -0.0084 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 115.3725 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 33.7185 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -169.6993 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) -68.1218 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -86.8324 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 69.7498 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,17) 171.3273 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 158.3175 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -45.1003 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,17) 56.4772 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -33.706 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 169.688 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 68.1109 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -158.3044 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,9) 45.0895 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,16) -56.4876 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,4) 86.8456 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,9) -69.7604 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,16) -171.3375 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 35.4203 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) -155.5432 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) -169.055 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,10) -0.0185 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) -65.0995 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,10) 103.937 calculate D2E/DX2 analytically ! ! D34 D(2,3,16,17) -63.9904 calculate D2E/DX2 analytically ! ! D35 D(2,3,16,19) 69.4787 calculate D2E/DX2 analytically ! ! D36 D(2,3,16,23) -178.9193 calculate D2E/DX2 analytically ! ! D37 D(4,3,16,17) 57.2546 calculate D2E/DX2 analytically ! ! D38 D(4,3,16,19) -169.2763 calculate D2E/DX2 analytically ! ! D39 D(4,3,16,23) -57.6743 calculate D2E/DX2 analytically ! ! D40 D(9,3,16,17) 179.2725 calculate D2E/DX2 analytically ! ! D41 D(9,3,16,19) -47.2584 calculate D2E/DX2 analytically ! ! D42 D(9,3,16,23) 64.3436 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 0.0088 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) 169.1245 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) -169.1121 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) 0.0036 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -35.4355 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 169.0644 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 65.1076 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 155.5331 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 0.033 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) -103.9238 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 63.9837 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -69.4898 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 178.9124 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -57.2614 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) 169.265 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 57.6672 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -179.2785 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 47.2479 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) -64.3499 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 108.2319 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -124.6448 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -8.7439 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -108.2351 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 124.6428 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 8.7418 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0036 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 103.5898 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -110.0119 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -103.5395 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0466 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 146.445 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 110.0119 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -146.4019 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0036 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 108.4015 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -5.5241 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -159.2056 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -108.401 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 5.5298 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 159.1723 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.080904 -0.771514 -0.574172 2 6 0 -2.081160 0.771043 -0.574372 3 6 0 -0.990889 1.356739 0.290878 4 6 0 -0.600448 0.704207 1.452452 5 6 0 -0.600253 -0.703737 1.452626 6 6 0 -0.990347 -1.356650 0.291120 7 1 0 -3.054403 -1.137251 -0.182385 8 1 0 -2.018505 1.156651 -1.608754 9 1 0 -0.836648 2.430128 0.188635 10 1 0 -0.138713 1.249788 2.270116 11 1 0 -0.138423 -1.248995 2.270447 12 1 0 -0.835918 -2.430052 0.189254 13 1 0 -2.018273 -1.157340 -1.608468 14 1 0 -3.054835 1.136556 -0.182813 15 6 0 2.404043 0.000262 0.328082 16 6 0 0.622468 0.699460 -0.955988 17 6 0 0.622546 -0.699904 -0.955624 18 1 0 2.237800 0.000529 1.413279 19 1 0 0.294766 1.414001 -1.686633 20 1 0 0.295469 -1.414763 -1.686274 21 1 0 3.449574 0.000287 -0.004503 22 8 0 1.749355 -1.164192 -0.243581 23 8 0 1.749116 1.164320 -0.244158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542557 0.000000 3 C 2.542814 1.510095 0.000000 4 C 2.911479 2.510974 1.388343 0.000000 5 C 2.510942 2.911491 2.397460 1.407944 0.000000 6 C 1.510109 2.542838 2.713389 2.397466 1.388368 7 H 1.111288 2.177715 3.271399 3.476428 2.980612 8 H 2.189081 1.105697 2.169016 3.403906 3.852860 9 H 3.518602 2.209876 1.089224 2.152168 3.387428 10 H 3.993462 3.477558 2.157551 1.086017 2.167388 11 H 3.477510 3.993467 3.381603 2.167390 1.086013 12 H 2.209877 3.518631 3.791323 3.387432 2.152164 13 H 1.105691 2.189057 3.314155 3.852897 3.403944 14 H 2.177713 1.111288 2.129023 2.980777 3.476537 15 C 4.639445 4.639566 3.656088 3.284313 3.284206 16 C 3.101253 2.731366 2.142338 2.701135 3.043917 17 C 2.731167 3.101462 2.895983 3.044022 2.700911 18 H 4.816349 4.816416 3.677434 2.924440 2.924395 19 H 3.414360 2.701026 2.359393 3.340519 3.891121 20 H 2.701423 3.415031 3.639378 3.891568 3.340744 21 H 5.613055 5.613184 4.652411 4.361296 4.361189 22 O 3.864501 4.304347 3.761606 3.448045 2.934245 23 O 4.304116 3.864547 2.798377 2.934389 3.447934 6 7 8 9 10 6 C 0.000000 7 H 2.129007 0.000000 8 H 3.314108 2.893026 0.000000 9 H 3.791281 4.216905 2.499827 0.000000 10 H 3.381601 4.495994 4.311372 2.492565 0.000000 11 H 2.157568 3.812061 4.936602 4.284554 2.498783 12 H 1.089228 2.594441 4.182796 4.860180 4.284542 13 H 2.169053 1.762862 2.313991 4.182791 4.936641 14 H 3.271513 2.273807 1.762865 2.594543 3.812276 15 C 3.655743 5.599031 4.964625 4.052872 3.434883 16 C 2.895520 4.182266 2.758598 2.536611 3.360060 17 C 2.141754 3.782740 3.293710 3.638087 3.845284 18 H 3.677242 5.643412 5.346535 4.105476 2.818268 19 H 3.638616 4.470859 2.328845 2.414382 3.983809 20 H 2.359404 3.682436 3.460152 4.424947 4.789715 21 H 4.652050 6.605100 5.814696 4.930834 4.428425 22 O 2.798019 4.804223 4.631067 4.448973 3.963682 23 O 3.761179 5.326804 4.007137 2.911315 3.145279 11 12 13 14 15 11 H 0.000000 12 H 2.492541 0.000000 13 H 4.311406 2.499913 0.000000 14 H 4.496087 4.216956 2.892907 0.000000 15 C 3.434757 4.052536 4.964589 5.599243 0.000000 16 C 3.845168 3.637625 3.293471 3.783042 2.304718 17 C 3.359778 2.535996 2.758510 4.182458 2.304748 18 H 2.818241 4.105326 5.346566 5.643585 1.097857 19 H 4.789330 4.424267 3.459487 3.682157 3.241417 20 H 3.983890 2.414219 2.329318 4.471483 3.241298 21 H 4.428298 4.930470 5.814650 6.605319 1.097154 22 O 3.145033 2.910908 4.007241 5.327042 1.453055 23 O 3.963601 4.448568 4.630839 4.804423 1.453072 16 17 18 19 20 16 C 0.000000 17 C 1.399364 0.000000 18 H 2.951479 2.951500 0.000000 19 H 1.073219 2.260621 3.922083 0.000000 20 H 2.260572 1.073244 3.922108 2.828764 0.000000 21 H 3.063771 3.063819 1.865074 3.844602 3.844359 22 O 2.291418 1.411477 2.083348 3.293221 2.063476 23 O 1.411429 2.291435 2.083343 2.063543 3.293092 21 22 23 21 H 0.000000 22 O 2.074588 0.000000 23 O 2.074600 2.328512 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080904 0.771514 -0.574172 2 6 0 2.081160 -0.771043 -0.574372 3 6 0 0.990889 -1.356739 0.290878 4 6 0 0.600448 -0.704207 1.452452 5 6 0 0.600253 0.703737 1.452626 6 6 0 0.990347 1.356650 0.291120 7 1 0 3.054403 1.137251 -0.182385 8 1 0 2.018505 -1.156651 -1.608754 9 1 0 0.836648 -2.430128 0.188635 10 1 0 0.138713 -1.249788 2.270116 11 1 0 0.138423 1.248995 2.270447 12 1 0 0.835918 2.430052 0.189254 13 1 0 2.018273 1.157340 -1.608468 14 1 0 3.054835 -1.136556 -0.182813 15 6 0 -2.404043 -0.000262 0.328082 16 6 0 -0.622468 -0.699460 -0.955988 17 6 0 -0.622546 0.699904 -0.955624 18 1 0 -2.237800 -0.000529 1.413279 19 1 0 -0.294766 -1.414001 -1.686633 20 1 0 -0.295469 1.414763 -1.686274 21 1 0 -3.449574 -0.000287 -0.004503 22 8 0 -1.749355 1.164192 -0.243581 23 8 0 -1.749116 -1.164320 -0.244158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533452 1.0814156 0.9942720 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6010450965 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485115006 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.13D-02 2.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.92D-05 1.44D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-07 4.99D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.90D-10 1.56D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-13 4.24D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16392 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49764 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70221 0.72660 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81626 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93822 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96256 0.98252 1.02985 Alpha virt. eigenvalues -- 1.06449 1.08624 1.12204 1.14495 1.14722 Alpha virt. eigenvalues -- 1.19657 1.22466 1.23174 1.24550 1.29743 Alpha virt. eigenvalues -- 1.34488 1.37463 1.43126 1.44010 1.46358 Alpha virt. eigenvalues -- 1.47631 1.48043 1.54389 1.58073 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65742 1.71052 1.72672 1.75632 Alpha virt. eigenvalues -- 1.76378 1.78707 1.85417 1.86719 1.89052 Alpha virt. eigenvalues -- 1.90423 1.93703 1.97108 1.98520 1.99431 Alpha virt. eigenvalues -- 2.01699 2.02782 2.02907 2.07052 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15212 2.17238 2.19875 2.24158 Alpha virt. eigenvalues -- 2.24886 2.28815 2.29745 2.31930 2.32808 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41056 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46220 2.51502 2.54840 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65853 2.68552 2.69544 2.70088 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13300 4.01601 4.11848 4.15136 Alpha virt. eigenvalues -- 4.24721 4.28716 4.38998 4.42128 4.46472 Alpha virt. eigenvalues -- 4.52189 4.64570 4.89262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086121 0.334344 -0.038512 -0.029301 -0.024932 0.365875 2 C 0.334344 5.086018 0.365927 -0.024938 -0.029303 -0.038501 3 C -0.038512 0.365927 5.034188 0.528037 -0.040485 -0.023548 4 C -0.029301 -0.024938 0.528037 4.882503 0.551369 -0.040469 5 C -0.024932 -0.029303 -0.040485 0.551369 4.882696 0.527969 6 C 0.365875 -0.038501 -0.023548 -0.040469 0.527969 5.034230 7 H 0.363282 -0.035433 0.002071 0.002366 -0.006290 -0.033019 8 H -0.030675 0.359018 -0.039165 0.004049 0.000771 0.002018 9 H 0.005494 -0.051173 0.361981 -0.036892 0.006847 0.000278 10 H -0.000132 0.005176 -0.050520 0.368950 -0.050674 0.005937 11 H 0.005176 -0.000131 0.005937 -0.050667 0.368952 -0.050516 12 H -0.051165 0.005493 0.000279 0.006847 -0.036892 0.361979 13 H 0.359012 -0.030680 0.002021 0.000771 0.004050 -0.039164 14 H -0.035444 0.363293 -0.033031 -0.006288 0.002365 0.002074 15 C -0.000034 -0.000034 0.000365 -0.000109 -0.000105 0.000365 16 C -0.012991 -0.025121 0.159054 -0.021677 -0.036102 -0.012650 17 C -0.025169 -0.012974 -0.012637 -0.036055 -0.021733 0.159125 18 H -0.000039 -0.000039 0.001402 -0.000761 -0.000766 0.001403 19 H 0.000143 -0.002551 -0.034837 0.000166 0.001388 0.002270 20 H -0.002550 0.000141 0.002268 0.001385 0.000172 -0.034853 21 H 0.000005 0.000005 -0.000134 0.000461 0.000462 -0.000134 22 O 0.000866 0.000257 -0.000165 0.002950 0.003100 -0.032980 23 O 0.000257 0.000864 -0.032960 0.003093 0.002959 -0.000167 7 8 9 10 11 12 1 C 0.363282 -0.030675 0.005494 -0.000132 0.005176 -0.051165 2 C -0.035433 0.359018 -0.051173 0.005176 -0.000131 0.005493 3 C 0.002071 -0.039165 0.361981 -0.050520 0.005937 0.000279 4 C 0.002366 0.004049 -0.036892 0.368950 -0.050667 0.006847 5 C -0.006290 0.000771 0.006847 -0.050674 0.368952 -0.036892 6 C -0.033019 0.002018 0.000278 0.005937 -0.050516 0.361979 7 H 0.608923 0.004905 -0.000119 0.000005 -0.000024 -0.000899 8 H 0.004905 0.627279 -0.001366 -0.000175 0.000015 -0.000179 9 H -0.000119 -0.001366 0.607346 -0.007364 -0.000140 -0.000004 10 H 0.000005 -0.000175 -0.007364 0.612717 -0.007234 -0.000140 11 H -0.000024 0.000015 -0.000140 -0.007234 0.612708 -0.007364 12 H -0.000899 -0.000179 -0.000004 -0.000140 -0.007364 0.607346 13 H -0.042679 -0.012257 -0.000179 0.000015 -0.000175 -0.001364 14 H -0.011027 -0.042686 -0.000897 -0.000024 0.000005 -0.000119 15 C 0.000001 -0.000011 -0.000118 -0.000235 -0.000235 -0.000118 16 C 0.000493 -0.006434 -0.014481 0.000658 0.000523 0.001640 17 C 0.002911 0.000641 0.001636 0.000524 0.000656 -0.014499 18 H 0.000002 -0.000003 -0.000006 0.001128 0.001127 -0.000006 19 H 0.000025 0.008635 -0.000543 -0.000176 0.000013 -0.000062 20 H -0.000344 -0.000586 -0.000062 0.000013 -0.000176 -0.000547 21 H 0.000000 0.000000 0.000001 -0.000005 -0.000005 0.000001 22 O -0.000042 -0.000005 -0.000020 -0.000046 0.000095 0.001669 23 O -0.000001 0.000187 0.001669 0.000093 -0.000045 -0.000020 13 14 15 16 17 18 1 C 0.359012 -0.035444 -0.000034 -0.012991 -0.025169 -0.000039 2 C -0.030680 0.363293 -0.000034 -0.025121 -0.012974 -0.000039 3 C 0.002021 -0.033031 0.000365 0.159054 -0.012637 0.001402 4 C 0.000771 -0.006288 -0.000109 -0.021677 -0.036055 -0.000761 5 C 0.004050 0.002365 -0.000105 -0.036102 -0.021733 -0.000766 6 C -0.039164 0.002074 0.000365 -0.012650 0.159125 0.001403 7 H -0.042679 -0.011027 0.000001 0.000493 0.002911 0.000002 8 H -0.012257 -0.042686 -0.000011 -0.006434 0.000641 -0.000003 9 H -0.000179 -0.000897 -0.000118 -0.014481 0.001636 -0.000006 10 H 0.000015 -0.000024 -0.000235 0.000658 0.000524 0.001128 11 H -0.000175 0.000005 -0.000235 0.000523 0.000656 0.001127 12 H -0.001364 -0.000119 -0.000118 0.001640 -0.014499 -0.000006 13 H 0.627274 0.004905 -0.000011 0.000641 -0.006426 -0.000003 14 H 0.004905 0.608940 0.000001 0.002909 0.000493 0.000002 15 C -0.000011 0.000001 4.669248 -0.053331 -0.053346 0.361533 16 C 0.000641 0.002909 -0.053331 4.931975 0.471504 0.003751 17 C -0.006426 0.000493 -0.053346 0.471504 4.932040 0.003749 18 H -0.000003 0.000002 0.361533 0.003751 0.003749 0.626080 19 H -0.000587 -0.000344 0.005552 0.367980 -0.040677 -0.000344 20 H 0.008630 0.000025 0.005551 -0.040669 0.367985 -0.000345 21 H 0.000000 0.000000 0.355660 0.004156 0.004159 -0.059681 22 O 0.000187 -0.000001 0.250649 -0.036302 0.226590 -0.044657 23 O -0.000005 -0.000042 0.250631 0.226601 -0.036306 -0.044656 19 20 21 22 23 1 C 0.000143 -0.002550 0.000005 0.000866 0.000257 2 C -0.002551 0.000141 0.000005 0.000257 0.000864 3 C -0.034837 0.002268 -0.000134 -0.000165 -0.032960 4 C 0.000166 0.001385 0.000461 0.002950 0.003093 5 C 0.001388 0.000172 0.000462 0.003100 0.002959 6 C 0.002270 -0.034853 -0.000134 -0.032980 -0.000167 7 H 0.000025 -0.000344 0.000000 -0.000042 -0.000001 8 H 0.008635 -0.000586 0.000000 -0.000005 0.000187 9 H -0.000543 -0.000062 0.000001 -0.000020 0.001669 10 H -0.000176 0.000013 -0.000005 -0.000046 0.000093 11 H 0.000013 -0.000176 -0.000005 0.000095 -0.000045 12 H -0.000062 -0.000547 0.000001 0.001669 -0.000020 13 H -0.000587 0.008630 0.000000 0.000187 -0.000005 14 H -0.000344 0.000025 0.000000 -0.000001 -0.000042 15 C 0.005552 0.005551 0.355660 0.250649 0.250631 16 C 0.367980 -0.040669 0.004156 -0.036302 0.226601 17 C -0.040677 0.367985 0.004159 0.226590 -0.036306 18 H -0.000344 -0.000345 -0.059681 -0.044657 -0.044656 19 H 0.562654 -0.001619 0.000066 0.002058 -0.034804 20 H -0.001619 0.562681 0.000066 -0.034812 0.002058 21 H 0.000066 0.000066 0.620098 -0.037548 -0.037545 22 O 0.002058 -0.034812 -0.037548 8.234621 -0.040873 23 O -0.034804 0.002058 -0.037545 -0.040873 8.234571 Mulliken charges: 1 1 C -0.269631 2 C -0.269660 3 C -0.157536 4 C -0.105790 5 C -0.105816 6 C -0.157522 7 H 0.144891 8 H 0.126026 9 H 0.128111 10 H 0.121508 11 H 0.121505 12 H 0.128123 13 H 0.126024 14 H 0.144889 15 C 0.208130 16 C 0.087873 17 C 0.087809 18 H 0.151129 19 H 0.165593 20 H 0.165586 21 H 0.149910 22 O -0.495593 23 O -0.495559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001284 2 C 0.001255 3 C -0.029425 4 C 0.015718 5 C 0.015689 6 C -0.029399 15 C 0.509169 16 C 0.253466 17 C 0.253395 22 O -0.495593 23 O -0.495559 APT charges: 1 1 C -0.945878 2 C -0.945900 3 C -0.482125 4 C -0.497395 5 C -0.497444 6 C -0.482194 7 H 0.558159 8 H 0.407724 9 H 0.466528 10 H 0.489228 11 H 0.489226 12 H 0.466515 13 H 0.407747 14 H 0.558186 15 C -0.524166 16 C -0.353658 17 C -0.353794 18 H 0.304485 19 H 0.483129 20 H 0.483258 21 H 0.634353 22 O -0.333021 23 O -0.332962 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020027 2 C 0.020011 3 C -0.015597 4 C -0.008167 5 C -0.008218 6 C -0.015679 15 C 0.414672 16 C 0.129471 17 C 0.129464 22 O -0.333021 23 O -0.332962 Electronic spatial extent (au): = 1410.9151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4378 Y= 0.0000 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6245 YY= -66.2821 ZZ= -62.7808 XY= 0.0010 XZ= -3.8736 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0620 YY= -1.7196 ZZ= 1.7817 XY= 0.0010 XZ= -3.8736 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3744 YYY= 0.0025 ZZZ= -3.1480 XYY= 4.3879 XXY= -0.0044 XXZ= 2.3009 XZZ= -9.8007 YZZ= -0.0014 YYZ= -2.9593 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7140 YYYY= -455.1794 ZZZZ= -374.2089 XXXY= 0.0168 XXXZ= -9.5874 YYYX= -0.0046 YYYZ= -0.0031 ZZZX= -10.5900 ZZZY= 0.0009 XXYY= -266.3833 XXZZ= -239.5927 YYZZ= -133.3021 XXYZ= -0.0025 YYXZ= -2.6230 ZZXY= -0.0022 N-N= 6.586010450965D+02 E-N=-2.482271050287D+03 KE= 4.957890683206D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.808 -0.009 173.593 16.427 0.008 165.685 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 -0.014047999 -0.008926987 -0.000103810 2 6 -0.014041505 0.008921136 -0.000105107 3 6 0.011012915 -0.001661087 -0.018245756 4 6 -0.004973233 -0.015245334 0.013685731 5 6 -0.004978269 0.015239669 0.013696013 6 6 0.011015953 0.001653327 -0.018251117 7 1 0.005672193 0.002517864 -0.003751293 8 1 0.000760123 0.000221949 0.004954956 9 1 -0.001645439 0.000154044 0.003609845 10 1 0.001477195 0.000388469 -0.000141783 11 1 0.001479645 -0.000387685 -0.000141684 12 1 -0.001650386 -0.000151935 0.003611407 13 1 0.000764613 -0.000224302 0.004953170 14 1 0.005671769 -0.002515462 -0.003750003 15 6 -0.022880263 -0.000009844 -0.021290135 16 6 0.004297148 0.014622268 0.020476711 17 6 0.004293404 -0.014610256 0.020482437 18 1 0.008496533 0.000000843 -0.002826876 19 1 0.000376228 -0.003911099 -0.011779769 20 1 0.000357962 0.003915785 -0.011768432 21 1 0.000565642 0.000002979 0.007631536 22 8 0.003988083 0.018078533 -0.000475814 23 8 0.003987686 -0.018072875 -0.000470226 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880263 RMS 0.009294815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015479142 RMS 0.003590660 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 --- -0.04159 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19122 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31909 Eigenvalues --- 0.32176 0.32740 0.33970 0.35271 0.35273 Eigenvalues --- 0.35974 0.36063 0.37418 0.38795 0.39132 Eigenvalues --- 0.41543 0.41727 0.43883 Eigenvectors required to have negative eigenvalues: R16 R10 D75 D73 D82 1 0.55195 0.55175 -0.18635 0.18633 0.14238 D79 R21 D47 D28 D50 1 -0.14233 -0.13195 0.12185 -0.12184 0.12041 RFO step: Lambda0=4.214635163D-03 Lambda=-1.19690913D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03929716 RMS(Int)= 0.00049606 Iteration 2 RMS(Cart)= 0.00048818 RMS(Int)= 0.00016067 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91501 0.00339 0.00000 0.01879 0.01867 2.93368 R2 2.85369 0.00361 0.00000 0.00563 0.00559 2.85928 R3 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R4 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R5 2.85367 0.00361 0.00000 0.00564 0.00559 2.85926 R6 2.08946 -0.00452 0.00000 -0.01017 -0.01017 2.07929 R7 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R8 2.62359 0.01190 0.00000 -0.00452 -0.00466 2.61893 R9 2.05833 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R10 4.04843 0.00084 0.00000 0.18352 0.18364 4.23208 R11 2.66063 -0.01156 0.00000 0.00281 0.00251 2.66314 R12 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R13 2.62363 0.01190 0.00000 -0.00454 -0.00468 2.61896 R14 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R15 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R16 4.04733 0.00084 0.00000 0.18369 0.18381 4.23114 R17 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R18 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R19 2.74588 -0.01548 0.00000 -0.04368 -0.04348 2.70239 R20 2.74591 -0.01548 0.00000 -0.04369 -0.04349 2.70242 R21 2.64441 0.00246 0.00000 -0.02295 -0.02279 2.62163 R22 2.02809 0.00530 0.00000 0.00888 0.00888 2.03697 R23 2.66721 -0.00893 0.00000 -0.03076 -0.03084 2.63637 R24 2.02814 0.00529 0.00000 0.00886 0.00886 2.03700 R25 2.66730 -0.00893 0.00000 -0.03078 -0.03086 2.63645 A1 1.96890 -0.00151 0.00000 -0.00032 -0.00052 1.96839 A2 1.90605 0.00023 0.00000 -0.00330 -0.00316 1.90289 A3 1.92712 0.00171 0.00000 0.00918 0.00917 1.93629 A4 1.87873 0.00169 0.00000 0.00319 0.00324 1.88198 A5 1.93894 -0.00148 0.00000 -0.00834 -0.00827 1.93067 A6 1.83855 -0.00054 0.00000 -0.00057 -0.00060 1.83795 A7 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A8 1.92715 0.00171 0.00000 0.00917 0.00916 1.93631 A9 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A10 1.93890 -0.00148 0.00000 -0.00832 -0.00824 1.93066 A11 1.87877 0.00169 0.00000 0.00318 0.00324 1.88201 A12 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A13 2.09455 0.00006 0.00000 0.00583 0.00598 2.10053 A14 2.01603 -0.00078 0.00000 0.00429 0.00428 2.02031 A15 1.66217 0.00102 0.00000 -0.01262 -0.01278 1.64938 A16 2.09658 -0.00076 0.00000 -0.00754 -0.00769 2.08889 A17 1.70213 0.00253 0.00000 0.00324 0.00325 1.70538 A18 1.71234 0.00001 0.00000 0.00307 0.00326 1.71560 A19 2.06026 -0.00029 0.00000 0.00497 0.00481 2.06507 A20 2.10991 -0.00012 0.00000 -0.00752 -0.00760 2.10231 A21 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09468 A22 2.06024 -0.00030 0.00000 0.00495 0.00479 2.06503 A23 2.09697 0.00015 0.00000 -0.00216 -0.00227 2.09469 A24 2.10991 -0.00011 0.00000 -0.00750 -0.00758 2.10232 A25 2.09446 0.00006 0.00000 0.00586 0.00601 2.10047 A26 2.01601 -0.00079 0.00000 0.00428 0.00427 2.02028 A27 1.66240 0.00102 0.00000 -0.01267 -0.01283 1.64957 A28 2.09653 -0.00077 0.00000 -0.00753 -0.00767 2.08885 A29 1.70237 0.00252 0.00000 0.00319 0.00320 1.70557 A30 1.71224 0.00002 0.00000 0.00309 0.00328 1.71552 A31 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 A32 1.89743 0.00171 0.00000 0.01534 0.01504 1.91246 A33 1.89740 0.00171 0.00000 0.01534 0.01503 1.91243 A34 1.88611 0.00076 0.00000 0.01880 0.01841 1.90452 A35 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A36 1.85874 0.00363 0.00000 0.01215 0.01206 1.87080 A37 1.88252 -0.00062 0.00000 -0.00888 -0.00866 1.87385 A38 1.53280 0.00227 0.00000 0.00144 0.00061 1.53341 A39 1.77885 0.00558 0.00000 0.01672 0.01664 1.79549 A40 2.29961 -0.00319 0.00000 -0.03814 -0.03822 2.26139 A41 1.90623 -0.00306 0.00000 -0.00135 -0.00144 1.90479 A42 1.94744 0.00302 0.00000 0.03831 0.03844 1.98588 A43 1.88257 -0.00060 0.00000 -0.00882 -0.00860 1.87397 A44 1.53334 0.00225 0.00000 0.00127 0.00043 1.53377 A45 1.77897 0.00557 0.00000 0.01669 0.01661 1.79557 A46 2.29947 -0.00319 0.00000 -0.03812 -0.03821 2.26126 A47 1.90616 -0.00306 0.00000 -0.00136 -0.00144 1.90472 A48 1.94726 0.00302 0.00000 0.03838 0.03851 1.98576 A49 1.86978 0.00119 0.00000 -0.00281 -0.00281 1.86697 A50 1.86978 0.00119 0.00000 -0.00282 -0.00282 1.86695 D1 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00009 D2 2.18096 -0.00176 0.00000 -0.00409 -0.00416 2.17680 D3 -2.08845 -0.00132 0.00000 -0.00154 -0.00158 -2.09002 D4 2.08821 0.00132 0.00000 0.00157 0.00161 2.08982 D5 -2.01391 -0.00044 0.00000 -0.00253 -0.00256 -2.01647 D6 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D7 -2.18121 0.00176 0.00000 0.00414 0.00421 -2.17700 D8 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00011 D9 2.01363 0.00044 0.00000 0.00259 0.00262 2.01625 D10 0.58850 0.00301 0.00000 -0.01885 -0.01877 0.56973 D11 -2.96181 -0.00097 0.00000 -0.01402 -0.01390 -2.97571 D12 -1.18895 -0.00059 0.00000 -0.01614 -0.01594 -1.20488 D13 -1.51551 0.00251 0.00000 -0.01669 -0.01670 -1.53221 D14 1.21736 -0.00147 0.00000 -0.01186 -0.01182 1.20554 D15 2.99023 -0.00108 0.00000 -0.01397 -0.01386 2.97637 D16 2.76316 0.00298 0.00000 -0.01342 -0.01346 2.74971 D17 -0.78715 -0.00100 0.00000 -0.00859 -0.00858 -0.79573 D18 0.98571 -0.00062 0.00000 -0.01070 -0.01062 0.97509 D19 -0.58828 -0.00301 0.00000 0.01883 0.01875 -0.56953 D20 2.96161 0.00097 0.00000 0.01409 0.01397 2.97558 D21 1.18876 0.00059 0.00000 0.01620 0.01599 1.20475 D22 -2.76293 -0.00298 0.00000 0.01339 0.01343 -2.74950 D23 0.78696 0.00100 0.00000 0.00865 0.00865 0.79561 D24 -0.98589 0.00062 0.00000 0.01076 0.01067 -0.97522 D25 1.51574 -0.00251 0.00000 0.01666 0.01667 1.53241 D26 -1.21755 0.00147 0.00000 0.01192 0.01189 -1.20566 D27 -2.99040 0.00109 0.00000 0.01403 0.01391 -2.97649 D28 0.61820 0.00355 0.00000 -0.01810 -0.01807 0.60014 D29 -2.71474 0.00202 0.00000 -0.04601 -0.04602 -2.76077 D30 -2.95057 -0.00061 0.00000 -0.01019 -0.01014 -2.96070 D31 -0.00032 -0.00214 0.00000 -0.03810 -0.03810 -0.03842 D32 -1.13620 0.00078 0.00000 -0.00660 -0.00640 -1.14260 D33 1.81404 -0.00074 0.00000 -0.03451 -0.03436 1.77969 D34 -1.11684 -0.00138 0.00000 -0.00773 -0.00774 -1.12458 D35 1.21263 -0.00406 0.00000 -0.05061 -0.05067 1.16196 D36 -3.12273 -0.00025 0.00000 -0.01040 -0.01028 -3.13301 D37 0.99928 -0.00063 0.00000 -0.00380 -0.00369 0.99559 D38 -2.95443 -0.00331 0.00000 -0.04667 -0.04662 -3.00105 D39 -1.00661 0.00050 0.00000 -0.00647 -0.00623 -1.01284 D40 3.12890 -0.00079 0.00000 -0.01007 -0.01006 3.11884 D41 -0.82481 -0.00347 0.00000 -0.05295 -0.05299 -0.87781 D42 1.12301 0.00034 0.00000 -0.01274 -0.01260 1.11041 D43 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013 D44 2.95178 -0.00155 0.00000 -0.02835 -0.02848 2.92330 D45 -2.95156 0.00154 0.00000 0.02829 0.02842 -2.92314 D46 0.00006 0.00000 0.00000 -0.00004 -0.00003 0.00003 D47 -0.61847 -0.00355 0.00000 0.01813 0.01810 -0.60037 D48 2.95073 0.00061 0.00000 0.01013 0.01008 2.96081 D49 1.13634 -0.00079 0.00000 0.00655 0.00635 1.14269 D50 2.71456 -0.00202 0.00000 0.04606 0.04607 2.76063 D51 0.00058 0.00214 0.00000 0.03805 0.03805 0.03863 D52 -1.81381 0.00074 0.00000 0.03448 0.03432 -1.77949 D53 1.11673 0.00138 0.00000 0.00774 0.00774 1.12447 D54 -1.21283 0.00406 0.00000 0.05066 0.05073 -1.16210 D55 3.12261 0.00025 0.00000 0.01041 0.01029 3.13290 D56 -0.99940 0.00063 0.00000 0.00379 0.00369 -0.99572 D57 2.95423 0.00331 0.00000 0.04672 0.04667 3.00090 D58 1.00648 -0.00050 0.00000 0.00647 0.00623 1.01272 D59 -3.12900 0.00079 0.00000 0.01006 0.01005 -3.11895 D60 0.82463 0.00347 0.00000 0.05299 0.05303 0.87766 D61 -1.12312 -0.00034 0.00000 0.01274 0.01259 -1.11052 D62 1.88900 0.00396 0.00000 0.05222 0.05244 1.94145 D63 -2.17546 -0.00393 0.00000 -0.01703 -0.01731 -2.19277 D64 -0.15261 -0.00084 0.00000 0.02007 0.02008 -0.13253 D65 -1.88906 -0.00396 0.00000 -0.05222 -0.05244 -1.94150 D66 2.17543 0.00393 0.00000 0.01704 0.01731 2.19274 D67 0.15257 0.00084 0.00000 -0.02008 -0.02008 0.13249 D68 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00006 D69 1.80798 0.00091 0.00000 -0.02781 -0.02748 1.78050 D70 -1.92007 -0.00472 0.00000 -0.01440 -0.01435 -1.93442 D71 -1.80711 -0.00092 0.00000 0.02759 0.02726 -1.77984 D72 0.00081 0.00000 0.00000 -0.00021 -0.00021 0.00060 D73 2.55595 -0.00564 0.00000 0.01320 0.01292 2.56887 D74 1.92007 0.00472 0.00000 0.01439 0.01434 1.93441 D75 -2.55520 0.00564 0.00000 -0.01341 -0.01313 -2.56833 D76 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D77 1.89196 0.00058 0.00000 0.01088 0.01096 1.90292 D78 -0.09641 -0.00019 0.00000 0.01346 0.01337 -0.08305 D79 -2.77866 0.00602 0.00000 0.02796 0.02805 -2.75061 D80 -1.89195 -0.00060 0.00000 -0.01093 -0.01101 -1.90297 D81 0.09651 0.00019 0.00000 -0.01346 -0.01337 0.08315 D82 2.77808 -0.00602 0.00000 -0.02784 -0.02793 2.75016 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190824 0.001800 NO RMS Displacement 0.039253 0.001200 NO Predicted change in Energy=-4.005695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.098347 -0.776468 -0.574680 2 6 0 -2.098579 0.775968 -0.574894 3 6 0 -1.032511 1.362090 0.324717 4 6 0 -0.656839 0.704849 1.485560 5 6 0 -0.656656 -0.704426 1.485754 6 6 0 -1.032022 -1.362038 0.325001 7 1 0 -3.076663 -1.135858 -0.216553 8 1 0 -2.001337 1.169121 -1.597961 9 1 0 -0.880975 2.437032 0.240541 10 1 0 -0.180057 1.248809 2.296995 11 1 0 -0.179761 -1.248046 2.297346 12 1 0 -0.880287 -2.436981 0.241168 13 1 0 -2.001098 -1.169859 -1.597654 14 1 0 -3.077048 1.135160 -0.216979 15 6 0 2.441793 0.000273 0.278506 16 6 0 0.672402 0.693467 -0.964337 17 6 0 0.672463 -0.693838 -0.963973 18 1 0 2.338780 0.000550 1.370485 19 1 0 0.319681 1.379880 -1.716887 20 1 0 0.320215 -1.380582 -1.716464 21 1 0 3.493605 0.000293 -0.037919 22 8 0 1.789432 -1.150868 -0.264017 23 8 0 1.789228 1.151046 -0.264589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552436 0.000000 3 C 2.553105 1.513056 0.000000 4 C 2.918361 2.515779 1.385876 0.000000 5 C 2.515760 2.918386 2.399950 1.409275 0.000000 6 C 1.513066 2.553121 2.724128 2.399934 1.385894 7 H 1.102053 2.177186 3.272808 3.484386 2.990053 8 H 2.200416 1.100315 2.161609 3.395781 3.850668 9 H 3.531736 2.215090 1.088829 2.144939 3.386684 10 H 4.003511 3.485979 2.151602 1.087033 2.168037 11 H 3.485956 4.003531 3.381014 2.168041 1.087030 12 H 2.215081 3.531747 3.803037 3.386671 2.144937 13 H 1.100313 2.200405 3.323317 3.850684 3.395814 14 H 2.177183 1.102054 2.127220 2.990187 3.484490 15 C 4.684455 4.684546 3.731952 3.399253 3.399181 16 C 3.160631 2.799429 2.239519 2.787293 3.118243 17 C 2.799243 3.160757 2.965551 3.118265 2.787083 18 H 4.906681 4.906722 3.783256 3.079449 3.079434 19 H 3.435306 2.741685 2.448854 3.415395 3.943916 20 H 2.741909 3.435761 3.676756 3.944187 3.415503 21 H 5.671101 5.671202 4.740435 4.477004 4.476927 22 O 3.918101 4.350399 3.824255 3.533970 3.040453 23 O 4.350253 3.918164 2.890334 3.040617 3.533953 6 7 8 9 10 6 C 0.000000 7 H 2.127204 0.000000 8 H 3.323270 2.894399 0.000000 9 H 3.803010 4.218474 2.498579 0.000000 10 H 3.380995 4.516070 4.300476 2.476320 0.000000 11 H 2.151624 3.837228 4.932976 4.278077 2.496855 12 H 1.088831 2.593549 4.200372 4.874013 4.278060 13 H 2.161629 1.750838 2.338981 4.200393 4.932994 14 H 3.272900 2.271018 1.750834 2.593633 3.837387 15 C 3.731681 5.655902 4.962735 4.120682 3.536557 16 C 2.965224 4.238054 2.788657 2.627685 3.416340 17 C 2.239021 3.848371 3.319904 3.696805 3.890319 18 H 3.783119 5.756487 5.386450 4.192855 2.959917 19 H 3.676211 4.484986 2.333599 2.527977 4.046995 20 H 2.448769 3.721344 3.450309 4.454986 4.824087 21 H 4.740143 6.670170 5.830461 5.015195 4.528400 22 O 2.890007 4.866350 4.640226 4.500964 4.024440 23 O 3.823959 5.376722 4.018282 3.006475 3.232546 11 12 13 14 15 11 H 0.000000 12 H 2.476322 0.000000 13 H 4.300512 2.498616 0.000000 14 H 4.516168 4.218513 2.894312 0.000000 15 C 3.536462 4.120414 4.962707 5.656066 0.000000 16 C 3.890274 3.696456 3.319740 3.848637 2.270665 17 C 3.416085 2.627155 2.788561 4.238167 2.270699 18 H 2.959918 4.192769 5.386488 5.756611 1.096828 19 H 4.823848 4.454474 3.449841 3.721207 3.223084 20 H 4.047000 2.527748 2.333884 4.485399 3.223004 21 H 4.528293 5.014890 5.830419 6.670342 1.098378 22 O 3.232297 3.006110 4.018342 5.376874 1.430046 23 O 4.024435 4.500671 4.640068 4.866535 1.430061 16 17 18 19 20 16 C 0.000000 17 C 1.387305 0.000000 18 H 2.950990 2.951014 0.000000 19 H 1.077918 2.234199 3.938424 0.000000 20 H 2.234146 1.077932 3.938450 2.760462 0.000000 21 H 3.049250 3.049301 1.821325 3.846555 3.846392 22 O 2.267108 1.395148 2.073438 3.267368 2.078695 23 O 1.395108 2.267135 2.073431 2.078726 3.267274 21 22 23 21 H 0.000000 22 O 2.068936 0.000000 23 O 2.068940 2.301915 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082128 0.776366 -0.635393 2 6 0 2.082310 -0.776070 -0.635500 3 6 0 1.042512 -1.362095 0.294410 4 6 0 0.700364 -0.704759 1.465519 5 6 0 0.700226 0.704515 1.465615 6 6 0 1.042107 1.362033 0.294509 7 1 0 3.070340 1.135753 -0.305547 8 1 0 1.955705 -1.169294 -1.655323 9 1 0 0.888590 -2.437038 0.214701 10 1 0 0.247076 -1.248646 2.290357 11 1 0 0.246860 1.248209 2.290534 12 1 0 0.888056 2.436975 0.214992 13 1 0 1.955541 1.169687 -1.655179 14 1 0 3.070649 -1.135265 -0.305818 15 6 0 -2.431647 -0.000177 0.347934 16 6 0 -0.698713 -0.693514 -0.945179 17 6 0 -0.698724 0.693791 -0.944915 18 1 0 -2.297305 -0.000379 1.436504 19 1 0 -0.367777 -1.379992 -1.707502 20 1 0 -0.368221 1.380470 -1.707265 21 1 0 -3.492116 -0.000189 0.061858 22 8 0 -1.795111 1.150905 -0.213190 23 8 0 -1.794987 -1.151010 -0.213600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376487 1.0404332 0.9659610 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9148350927 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\endo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000037 -0.013854 0.000013 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121911 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004722990 -0.002882455 0.000218225 2 6 -0.004720392 0.002880570 0.000218487 3 6 0.004617086 -0.000733374 -0.006800995 4 6 -0.002929541 -0.004704697 0.004931013 5 6 -0.002930770 0.004703762 0.004933911 6 6 0.004615513 0.000727622 -0.006800630 7 1 0.001480014 0.000607668 -0.001111994 8 1 0.000430732 0.000035008 0.001383741 9 1 -0.000904132 0.000171823 0.001926791 10 1 0.000907459 0.000057016 -0.000292735 11 1 0.000908618 -0.000056713 -0.000293085 12 1 -0.000905424 -0.000171146 0.001927136 13 1 0.000432698 -0.000035994 0.001383580 14 1 0.001480073 -0.000606695 -0.001111359 15 6 -0.005964928 -0.000002921 -0.006585265 16 6 0.000432119 0.006637628 0.006954571 17 6 0.000441240 -0.006630778 0.006954204 18 1 0.002964590 0.000000246 -0.000671237 19 1 0.000168542 -0.002434743 -0.004641505 20 1 0.000156065 0.002436059 -0.004635564 21 1 0.000466824 0.000000911 0.002491261 22 8 0.001788719 0.004431686 -0.000189884 23 8 0.001787885 -0.004430482 -0.000188666 ------------------------------------------------------------------- Cartesian Forces: Max 0.006954571 RMS 0.003209454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003887392 RMS 0.001174773 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02883 0.03274 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09551 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19101 Eigenvalues --- 0.23560 0.25518 0.25893 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35273 Eigenvalues --- 0.35974 0.36065 0.37513 0.38795 0.39130 Eigenvalues --- 0.41541 0.41744 0.43863 Eigenvectors required to have negative eigenvalues: R16 R10 D75 D73 D82 1 0.55910 0.55893 -0.17960 0.17960 0.14577 D79 R21 D47 D28 D50 1 -0.14572 -0.12719 0.11963 -0.11961 0.11606 RFO step: Lambda0=5.907025350D-04 Lambda=-2.36940106D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504621 RMS(Int)= 0.00048789 Iteration 2 RMS(Cart)= 0.00053710 RMS(Int)= 0.00009791 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93368 0.00109 0.00000 0.01024 0.01023 2.94390 R2 2.85928 0.00122 0.00000 0.00296 0.00295 2.86223 R3 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R4 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R5 2.85926 0.00122 0.00000 0.00298 0.00298 2.86224 R6 2.07929 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R7 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R8 2.61893 0.00389 0.00000 -0.00448 -0.00453 2.61440 R9 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R10 4.23208 0.00085 0.00000 0.11020 0.11024 4.34231 R11 2.66314 -0.00349 0.00000 0.00358 0.00348 2.66662 R12 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R13 2.61896 0.00389 0.00000 -0.00453 -0.00458 2.61438 R14 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R15 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R16 4.23114 0.00085 0.00000 0.11108 0.11112 4.34225 R17 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R18 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07829 R19 2.70239 -0.00359 0.00000 -0.01187 -0.01183 2.69057 R20 2.70242 -0.00359 0.00000 -0.01191 -0.01187 2.69056 R21 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R22 2.03697 0.00163 0.00000 0.00461 0.00461 2.04158 R23 2.63637 -0.00146 0.00000 -0.01134 -0.01135 2.62502 R24 2.03700 0.00163 0.00000 0.00458 0.00458 2.04158 R25 2.63645 -0.00146 0.00000 -0.01143 -0.01145 2.62500 A1 1.96839 -0.00044 0.00000 0.00027 0.00018 1.96857 A2 1.90289 0.00005 0.00000 0.00061 0.00065 1.90354 A3 1.93629 0.00054 0.00000 0.00178 0.00178 1.93807 A4 1.88198 0.00060 0.00000 0.00301 0.00304 1.88501 A5 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A6 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A7 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A8 1.93631 0.00054 0.00000 0.00176 0.00177 1.93807 A9 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A10 1.93066 -0.00058 0.00000 -0.00579 -0.00576 1.92490 A11 1.88201 0.00060 0.00000 0.00299 0.00302 1.88503 A12 1.83794 -0.00014 0.00000 0.00030 0.00029 1.83823 A13 2.10053 -0.00011 0.00000 0.00307 0.00313 2.10366 A14 2.02031 -0.00020 0.00000 0.00406 0.00409 2.02440 A15 1.64938 0.00032 0.00000 -0.00903 -0.00911 1.64027 A16 2.08889 -0.00032 0.00000 -0.00971 -0.00981 2.07907 A17 1.70538 0.00112 0.00000 0.00252 0.00255 1.70793 A18 1.71560 0.00006 0.00000 0.01322 0.01331 1.72891 A19 2.06507 -0.00011 0.00000 0.00315 0.00310 2.06817 A20 2.10231 -0.00008 0.00000 -0.00572 -0.00588 2.09643 A21 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A22 2.06503 -0.00011 0.00000 0.00319 0.00313 2.06816 A23 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A24 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A25 2.10047 -0.00010 0.00000 0.00313 0.00319 2.10366 A26 2.02028 -0.00020 0.00000 0.00409 0.00412 2.02441 A27 1.64957 0.00032 0.00000 -0.00918 -0.00926 1.64030 A28 2.08885 -0.00032 0.00000 -0.00967 -0.00977 2.07908 A29 1.70557 0.00112 0.00000 0.00234 0.00237 1.70794 A30 1.71552 0.00007 0.00000 0.01322 0.01331 1.72883 A31 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A32 1.91246 0.00062 0.00000 0.00441 0.00445 1.91691 A33 1.91243 0.00062 0.00000 0.00444 0.00448 1.91692 A34 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A35 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A36 1.87080 0.00096 0.00000 0.00814 0.00775 1.87855 A37 1.87385 -0.00034 0.00000 -0.00514 -0.00507 1.86879 A38 1.53341 0.00095 0.00000 0.01049 0.01014 1.54355 A39 1.79549 0.00236 0.00000 0.01207 0.01206 1.80755 A40 2.26139 -0.00151 0.00000 -0.03799 -0.03795 2.22344 A41 1.90479 -0.00104 0.00000 0.00224 0.00211 1.90690 A42 1.98588 0.00117 0.00000 0.02795 0.02789 2.01376 A43 1.87397 -0.00033 0.00000 -0.00529 -0.00522 1.86875 A44 1.53377 0.00094 0.00000 0.01011 0.00975 1.54352 A45 1.79557 0.00236 0.00000 0.01199 0.01199 1.80756 A46 2.26126 -0.00151 0.00000 -0.03784 -0.03780 2.22346 A47 1.90472 -0.00104 0.00000 0.00232 0.00219 1.90691 A48 1.98576 0.00117 0.00000 0.02806 0.02801 2.01377 A49 1.86697 0.00056 0.00000 -0.00232 -0.00278 1.86419 A50 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86419 D1 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D2 2.17680 -0.00067 0.00000 -0.00599 -0.00601 2.17079 D3 -2.09002 -0.00050 0.00000 -0.00427 -0.00428 -2.09430 D4 2.08982 0.00050 0.00000 0.00446 0.00447 2.09429 D5 -2.01647 -0.00017 0.00000 -0.00162 -0.00163 -2.01811 D6 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00001 D7 -2.17700 0.00068 0.00000 0.00617 0.00619 -2.17081 D8 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00002 D9 2.01625 0.00017 0.00000 0.00181 0.00183 2.01808 D10 0.56973 0.00117 0.00000 -0.01231 -0.01229 0.55744 D11 -2.97571 -0.00053 0.00000 -0.02099 -0.02098 -2.99669 D12 -1.20488 -0.00033 0.00000 -0.01005 -0.01000 -1.21489 D13 -1.53221 0.00098 0.00000 -0.01528 -0.01527 -1.54748 D14 1.20554 -0.00072 0.00000 -0.02395 -0.02396 1.18158 D15 2.97637 -0.00051 0.00000 -0.01302 -0.01298 2.96338 D16 2.74971 0.00111 0.00000 -0.01426 -0.01426 2.73545 D17 -0.79573 -0.00059 0.00000 -0.02293 -0.02295 -0.81868 D18 0.97509 -0.00039 0.00000 -0.01200 -0.01197 0.96312 D19 -0.56953 -0.00117 0.00000 0.01212 0.01210 -0.55743 D20 2.97558 0.00053 0.00000 0.02116 0.02115 2.99673 D21 1.20475 0.00033 0.00000 0.01016 0.01010 1.21486 D22 -2.74950 -0.00111 0.00000 0.01407 0.01407 -2.73543 D23 0.79561 0.00059 0.00000 0.02311 0.02312 0.81874 D24 -0.97522 0.00039 0.00000 0.01211 0.01208 -0.96314 D25 1.53241 -0.00098 0.00000 0.01509 0.01508 1.54749 D26 -1.20566 0.00072 0.00000 0.02412 0.02413 -1.18153 D27 -2.97649 0.00052 0.00000 0.01312 0.01309 -2.96340 D28 0.60014 0.00134 0.00000 -0.01185 -0.01184 0.58830 D29 -2.76077 0.00062 0.00000 -0.04234 -0.04235 -2.80312 D30 -2.96070 -0.00040 0.00000 -0.01794 -0.01787 -2.97857 D31 -0.03842 -0.00112 0.00000 -0.04843 -0.04838 -0.08680 D32 -1.14260 0.00029 0.00000 -0.00346 -0.00337 -1.14597 D33 1.77969 -0.00043 0.00000 -0.03395 -0.03389 1.74580 D34 -1.12458 -0.00043 0.00000 -0.00443 -0.00444 -1.12902 D35 1.16196 -0.00176 0.00000 -0.04225 -0.04229 1.11966 D36 -3.13301 -0.00019 0.00000 -0.01035 -0.01022 3.13995 D37 0.99559 -0.00028 0.00000 -0.00272 -0.00268 0.99292 D38 -3.00105 -0.00161 0.00000 -0.04054 -0.04053 -3.04158 D39 -1.01284 -0.00004 0.00000 -0.00863 -0.00846 -1.02130 D40 3.11884 -0.00031 0.00000 -0.00889 -0.00887 3.10997 D41 -0.87781 -0.00164 0.00000 -0.04671 -0.04672 -0.92453 D42 1.11041 -0.00007 0.00000 -0.01481 -0.01465 1.09576 D43 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D44 2.92330 -0.00073 0.00000 -0.03071 -0.03077 2.89253 D45 -2.92314 0.00073 0.00000 0.03054 0.03060 -2.89254 D46 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D47 -0.60037 -0.00134 0.00000 0.01208 0.01207 -0.58830 D48 2.96081 0.00040 0.00000 0.01779 0.01773 2.97854 D49 1.14269 -0.00029 0.00000 0.00341 0.00332 1.14602 D50 2.76063 -0.00062 0.00000 0.04248 0.04250 2.80313 D51 0.03863 0.00112 0.00000 0.04820 0.04815 0.08678 D52 -1.77949 0.00043 0.00000 0.03381 0.03375 -1.74574 D53 1.12447 0.00043 0.00000 0.00447 0.00449 1.12896 D54 -1.16210 0.00176 0.00000 0.04232 0.04236 -1.11973 D55 3.13290 0.00020 0.00000 0.01039 0.01026 -3.14002 D56 -0.99572 0.00027 0.00000 0.00276 0.00273 -0.99299 D57 3.00090 0.00161 0.00000 0.04061 0.04060 3.04150 D58 1.01272 0.00004 0.00000 0.00868 0.00850 1.02122 D59 -3.11895 0.00030 0.00000 0.00894 0.00892 -3.11004 D60 0.87766 0.00164 0.00000 0.04678 0.04680 0.92446 D61 -1.11052 0.00007 0.00000 0.01485 0.01469 -1.09583 D62 1.94145 0.00147 0.00000 0.06291 0.06289 2.00434 D63 -2.19277 -0.00124 0.00000 0.02879 0.02876 -2.16401 D64 -0.13253 -0.00015 0.00000 0.05049 0.05049 -0.08204 D65 -1.94150 -0.00147 0.00000 -0.06282 -0.06281 -2.00431 D66 2.19274 0.00124 0.00000 -0.02873 -0.02870 2.16404 D67 0.13249 0.00015 0.00000 -0.05043 -0.05042 0.08207 D68 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00003 D69 1.78050 0.00026 0.00000 -0.00955 -0.00950 1.77100 D70 -1.93442 -0.00208 0.00000 -0.01238 -0.01234 -1.94676 D71 -1.77984 -0.00026 0.00000 0.00890 0.00885 -1.77099 D72 0.00060 0.00000 0.00000 -0.00063 -0.00063 -0.00002 D73 2.56887 -0.00234 0.00000 -0.00346 -0.00347 2.56540 D74 1.93441 0.00208 0.00000 0.01246 0.01243 1.94684 D75 -2.56833 0.00234 0.00000 0.00293 0.00295 -2.56538 D76 -0.00006 0.00000 0.00000 0.00010 0.00011 0.00004 D77 1.90292 0.00032 0.00000 0.03271 0.03269 1.93561 D78 -0.08305 -0.00001 0.00000 0.03184 0.03173 -0.05131 D79 -2.75061 0.00275 0.00000 0.05710 0.05737 -2.69324 D80 -1.90297 -0.00032 0.00000 -0.03270 -0.03267 -1.93564 D81 0.08315 0.00001 0.00000 -0.03201 -0.03190 0.05124 D82 2.75016 -0.00275 0.00000 -0.05667 -0.05692 2.69323 Item Value Threshold Converged? Maximum Force 0.003887 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217449 0.001800 NO RMS Displacement 0.035021 0.001200 NO Predicted change in Energy=-9.743595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110323 -0.779206 -0.578123 2 6 0 -2.110487 0.778641 -0.578370 3 6 0 -1.065764 1.365599 0.347988 4 6 0 -0.706060 0.705738 1.509543 5 6 0 -0.705915 -0.705378 1.509762 6 6 0 -1.065481 -1.365664 0.348415 7 1 0 -3.095420 -1.138141 -0.249561 8 1 0 -1.982278 1.172860 -1.595418 9 1 0 -0.923702 2.443264 0.285066 10 1 0 -0.213494 1.246605 2.314157 11 1 0 -0.213226 -1.245893 2.314538 12 1 0 -0.923171 -2.443313 0.285801 13 1 0 -1.982050 -1.173719 -1.595048 14 1 0 -3.095662 1.137477 -0.249937 15 6 0 2.486589 0.000318 0.242024 16 6 0 0.701392 0.690927 -0.956662 17 6 0 0.701554 -0.691135 -0.956415 18 1 0 2.453849 0.000528 1.338744 19 1 0 0.338989 1.346835 -1.734883 20 1 0 0.339295 -1.347425 -1.734377 21 1 0 3.530027 0.000358 -0.105476 22 8 0 1.813494 -1.149030 -0.261075 23 8 0 1.813263 1.149326 -0.261529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557847 0.000000 3 C 2.559097 1.514630 0.000000 4 C 2.921535 2.517362 1.383480 0.000000 5 C 2.517356 2.921546 2.401699 1.411115 0.000000 6 C 1.514628 2.559103 2.731263 2.401689 1.383472 7 H 1.098728 2.179968 3.278000 3.493333 2.998706 8 H 2.204960 1.098286 2.157307 3.389354 3.846950 9 H 3.540830 2.219223 1.088807 2.136752 3.385448 10 H 4.008386 3.490600 2.146240 1.087457 2.167894 11 H 3.490596 4.008398 3.378466 2.167894 1.087457 12 H 2.219222 3.540833 3.812088 3.385440 2.136750 13 H 1.098286 2.204958 3.326125 3.846947 3.389353 14 H 2.179971 1.098727 2.128389 2.998728 3.493357 15 C 4.734121 4.734124 3.807155 3.506740 3.506743 16 C 3.195360 2.838566 2.297854 2.839597 3.164400 17 C 2.838577 3.195424 3.009158 3.164424 2.839578 18 H 5.011390 5.011382 3.902908 3.242147 3.242168 19 H 3.443439 2.767724 2.512375 3.468347 3.978834 20 H 2.767747 3.443535 3.697422 3.978852 3.468303 21 H 5.713551 5.713558 4.815683 4.588058 4.588056 22 O 3.953938 4.383402 3.870974 3.594914 3.111288 23 O 4.383378 3.953936 2.950776 3.111343 3.594949 6 7 8 9 10 6 C 0.000000 7 H 2.128378 0.000000 8 H 3.326124 2.896747 0.000000 9 H 3.812092 4.222398 2.504143 0.000000 10 H 3.378457 4.534883 4.291715 2.460406 0.000000 11 H 2.146235 3.859178 4.926222 4.270060 2.492498 12 H 1.088807 2.590126 4.211579 4.886577 4.270055 13 H 2.157311 1.746768 2.346579 4.211591 4.926221 14 H 3.278013 2.275617 1.746766 2.590119 3.859194 15 C 3.807154 5.718091 4.972104 4.195225 3.624557 16 C 3.009091 4.273320 2.800420 2.693233 3.441519 17 C 2.297821 3.887991 3.329528 3.742618 3.910088 18 H 3.902937 5.883338 5.446365 4.299424 3.101429 19 H 3.697338 4.491820 2.331952 2.622353 4.087788 20 H 2.512320 3.747766 3.429409 4.476900 4.839959 21 H 4.815675 6.724098 5.829253 5.094704 4.628359 22 O 2.950746 4.908939 4.645377 4.549185 4.059504 23 O 3.870965 5.415517 4.023176 3.076365 3.278928 11 12 13 14 15 11 H 0.000000 12 H 2.460409 0.000000 13 H 4.291715 2.504134 0.000000 14 H 4.534911 4.222415 2.896737 0.000000 15 C 3.624549 4.195201 4.972115 5.718100 0.000000 16 C 3.910058 3.742510 3.329460 3.887992 2.258477 17 C 3.441470 2.693132 2.800442 4.273380 2.258475 18 H 3.101456 4.299455 5.446393 5.883335 1.097208 19 H 4.839936 4.476765 3.429281 3.747762 3.214569 20 H 4.087702 2.622196 2.332001 4.491907 3.214568 21 H 4.628342 5.094663 5.829260 6.724110 1.099782 22 O 3.278835 3.076292 4.023213 5.415537 1.423787 23 O 4.059539 4.549143 4.645343 4.908953 1.423781 16 17 18 19 20 16 C 0.000000 17 C 1.382062 0.000000 18 H 2.969284 2.969291 0.000000 19 H 1.080360 2.211512 3.966404 0.000000 20 H 2.211523 1.080358 3.966408 2.694259 0.000000 21 H 3.033575 3.033565 1.801092 3.827622 3.827611 22 O 2.259658 1.389091 2.071463 3.252017 2.093619 23 O 1.389099 2.259659 2.071464 2.093625 3.252019 21 22 23 21 H 0.000000 22 O 2.071664 0.000000 23 O 2.071656 2.298356 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082506 0.778916 -0.676250 2 6 0 2.082523 -0.778931 -0.676229 3 6 0 1.079780 -1.365631 0.295571 4 6 0 0.771905 -0.705535 1.471794 5 6 0 0.771892 0.705580 1.471771 6 6 0 1.079754 1.365632 0.295528 7 1 0 3.081213 1.137814 -0.391680 8 1 0 1.909384 -1.173313 -1.686535 9 1 0 0.934978 -2.443293 0.239189 10 1 0 0.315393 -1.246217 2.297520 11 1 0 0.315359 1.246281 2.297473 12 1 0 0.934905 2.443284 0.239085 13 1 0 1.909376 1.173267 -1.686570 14 1 0 3.081239 -1.137803 -0.391666 15 6 0 -2.473662 -0.000032 0.346723 16 6 0 -0.743338 -0.691016 -0.929692 17 6 0 -0.743369 0.691046 -0.929682 18 1 0 -2.392406 -0.000055 1.440918 19 1 0 -0.415796 -1.347092 -1.723077 20 1 0 -0.415846 1.347168 -1.723033 21 1 0 -3.531460 -0.000032 0.045753 22 8 0 -1.823398 1.149166 -0.185882 23 8 0 -1.823387 -1.149190 -0.185941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282111 1.0116543 0.9431894 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1564486379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\endo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000056 -0.008542 0.000026 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149407 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000502943 -0.000109545 0.000202344 2 6 -0.000499830 0.000109451 0.000202396 3 6 0.000535286 -0.000006174 -0.000930730 4 6 -0.000394263 -0.000457293 0.000591563 5 6 -0.000392371 0.000460388 0.000597017 6 6 0.000536400 0.000001067 -0.000936556 7 1 -0.000049928 -0.000021746 -0.000075445 8 1 0.000090275 -0.000019604 0.000022614 9 1 -0.000218849 0.000045971 0.000259848 10 1 -0.000031073 -0.000000498 0.000052916 11 1 -0.000031529 0.000000630 0.000052818 12 1 -0.000221172 -0.000046622 0.000261733 13 1 0.000090838 0.000019264 0.000022752 14 1 -0.000050136 0.000021810 -0.000074527 15 6 0.000491897 -0.000000608 0.000082657 16 6 -0.000663595 0.001227153 0.000485938 17 6 -0.000669614 -0.001224085 0.000490990 18 1 0.000191534 -0.000000091 -0.000208439 19 1 0.000240017 -0.000254579 -0.000523442 20 1 0.000239769 0.000255111 -0.000525028 21 1 0.000063366 -0.000000308 -0.000240750 22 8 0.000625299 0.000157392 0.000094720 23 8 0.000620623 -0.000157083 0.000094612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227153 RMS 0.000400047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850903 RMS 0.000235445 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05192 0.05463 0.07200 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09514 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19023 Eigenvalues --- 0.23549 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35270 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38795 0.39116 Eigenvalues --- 0.41536 0.41738 0.43848 Eigenvectors required to have negative eigenvalues: R10 R16 D73 D75 D79 1 -0.56208 -0.56205 -0.17467 0.17457 0.15438 D82 R21 D28 D47 D19 1 -0.15430 0.12449 0.11765 -0.11762 -0.11195 RFO step: Lambda0=7.316067459D-06 Lambda=-1.89239235D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396265 RMS(Int)= 0.00047514 Iteration 2 RMS(Cart)= 0.00056951 RMS(Int)= 0.00011893 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R2 2.86223 0.00019 0.00000 0.00066 0.00068 2.86292 R3 2.07630 0.00003 0.00000 0.00012 0.00012 2.07642 R4 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R5 2.86224 0.00018 0.00000 0.00062 0.00064 2.86288 R6 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R7 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R8 2.61440 0.00051 0.00000 -0.00040 -0.00042 2.61398 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R10 4.34231 0.00050 0.00000 0.02178 0.02178 4.36409 R11 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R12 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R13 2.61438 0.00051 0.00000 -0.00033 -0.00035 2.61403 R14 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R16 4.34225 0.00051 0.00000 0.02086 0.02086 4.36311 R17 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R18 2.07829 0.00014 0.00000 0.00206 0.00206 2.08034 R19 2.69057 0.00007 0.00000 -0.00006 -0.00007 2.69049 R20 2.69056 0.00008 0.00000 0.00002 0.00000 2.69055 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04158 0.00014 0.00000 0.00087 0.00087 2.04245 R23 2.62502 0.00072 0.00000 0.00068 0.00069 2.62571 R24 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R25 2.62500 0.00072 0.00000 0.00081 0.00082 2.62582 A1 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A2 1.90354 -0.00002 0.00000 0.00128 0.00128 1.90481 A3 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A4 1.88501 0.00007 0.00000 0.00081 0.00081 1.88582 A5 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A6 1.83823 0.00000 0.00000 -0.00002 -0.00002 1.83821 A7 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A8 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A9 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90480 A10 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92354 A11 1.88503 0.00006 0.00000 0.00083 0.00083 1.88586 A12 1.83823 0.00000 0.00000 -0.00005 -0.00005 1.83818 A13 2.10366 -0.00013 0.00000 0.00029 0.00028 2.10394 A14 2.02440 0.00000 0.00000 -0.00022 -0.00019 2.02421 A15 1.64027 -0.00002 0.00000 -0.00109 -0.00114 1.63914 A16 2.07907 -0.00001 0.00000 -0.00174 -0.00177 2.07730 A17 1.70793 0.00034 0.00000 -0.00035 -0.00032 1.70760 A18 1.72891 -0.00002 0.00000 0.00566 0.00567 1.73457 A19 2.06817 0.00000 0.00000 0.00068 0.00070 2.06886 A20 2.09643 0.00003 0.00000 0.00034 0.00033 2.09676 A21 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A22 2.06816 0.00000 0.00000 0.00062 0.00064 2.06880 A23 2.09117 -0.00003 0.00000 -0.00045 -0.00047 2.09071 A24 2.09643 0.00003 0.00000 0.00036 0.00035 2.09678 A25 2.10366 -0.00013 0.00000 0.00017 0.00016 2.10383 A26 2.02441 0.00000 0.00000 -0.00025 -0.00022 2.02419 A27 1.64030 -0.00002 0.00000 -0.00092 -0.00096 1.63934 A28 2.07908 -0.00001 0.00000 -0.00178 -0.00181 2.07727 A29 1.70794 0.00034 0.00000 -0.00014 -0.00011 1.70783 A30 1.72883 -0.00001 0.00000 0.00570 0.00571 1.73454 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91691 0.00009 0.00000 -0.00177 -0.00160 1.91531 A33 1.91692 0.00009 0.00000 -0.00183 -0.00167 1.91525 A34 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91552 A35 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86879 -0.00012 0.00000 -0.00130 -0.00129 1.86750 A38 1.54355 -0.00001 0.00000 0.00347 0.00344 1.54698 A39 1.80755 0.00078 0.00000 0.00151 0.00163 1.80918 A40 2.22344 -0.00006 0.00000 -0.00590 -0.00584 2.21760 A41 1.90690 -0.00029 0.00000 0.00033 0.00012 1.90702 A42 2.01376 0.00004 0.00000 0.00362 0.00373 2.01750 A43 1.86875 -0.00012 0.00000 -0.00102 -0.00101 1.86774 A44 1.54352 -0.00001 0.00000 0.00381 0.00377 1.54729 A45 1.80756 0.00078 0.00000 0.00152 0.00164 1.80920 A46 2.22346 -0.00006 0.00000 -0.00610 -0.00603 2.21743 A47 1.90691 -0.00029 0.00000 0.00025 0.00004 1.90695 A48 2.01377 0.00004 0.00000 0.00354 0.00364 2.01741 A49 1.86419 0.00037 0.00000 0.00224 0.00142 1.86562 A50 1.86419 0.00037 0.00000 0.00224 0.00141 1.86561 D1 0.00000 0.00000 0.00000 -0.00034 -0.00034 -0.00034 D2 2.17079 -0.00007 0.00000 -0.00262 -0.00261 2.16817 D3 -2.09430 -0.00007 0.00000 -0.00252 -0.00252 -2.09682 D4 2.09429 0.00007 0.00000 0.00183 0.00182 2.09611 D5 -2.01811 0.00000 0.00000 -0.00045 -0.00045 -2.01856 D6 -0.00001 0.00000 0.00000 -0.00036 -0.00036 -0.00037 D7 -2.17081 0.00007 0.00000 0.00196 0.00196 -2.16885 D8 -0.00002 0.00000 0.00000 -0.00032 -0.00032 -0.00033 D9 2.01808 0.00000 0.00000 -0.00022 -0.00022 2.01785 D10 0.55744 0.00022 0.00000 -0.00224 -0.00225 0.55519 D11 -2.99669 -0.00011 0.00000 -0.00745 -0.00746 -3.00415 D12 -1.21489 -0.00014 0.00000 -0.00154 -0.00156 -1.21644 D13 -1.54748 0.00020 0.00000 -0.00466 -0.00466 -1.55214 D14 1.18158 -0.00013 0.00000 -0.00986 -0.00986 1.17171 D15 2.96338 -0.00016 0.00000 -0.00396 -0.00396 2.95942 D16 2.73545 0.00020 0.00000 -0.00437 -0.00437 2.73107 D17 -0.81868 -0.00014 0.00000 -0.00958 -0.00958 -0.82826 D18 0.96312 -0.00016 0.00000 -0.00367 -0.00368 0.95944 D19 -0.55743 -0.00022 0.00000 0.00281 0.00282 -0.55461 D20 2.99673 0.00011 0.00000 0.00755 0.00756 3.00429 D21 1.21486 0.00014 0.00000 0.00178 0.00179 1.21665 D22 -2.73543 -0.00020 0.00000 0.00492 0.00492 -2.73051 D23 0.81874 0.00014 0.00000 0.00965 0.00965 0.82839 D24 -0.96314 0.00016 0.00000 0.00388 0.00389 -0.95925 D25 1.54749 -0.00020 0.00000 0.00523 0.00522 1.55272 D26 -1.18153 0.00013 0.00000 0.00996 0.00996 -1.17156 D27 -2.96340 0.00016 0.00000 0.00419 0.00420 -2.95921 D28 0.58830 0.00023 0.00000 -0.00273 -0.00273 0.58557 D29 -2.80312 0.00020 0.00000 -0.00035 -0.00036 -2.80348 D30 -2.97857 -0.00011 0.00000 -0.00724 -0.00722 -2.98579 D31 -0.08680 -0.00014 0.00000 -0.00486 -0.00485 -0.09165 D32 -1.14597 0.00008 0.00000 -0.00128 -0.00125 -1.14722 D33 1.74580 0.00005 0.00000 0.00110 0.00112 1.74692 D34 -1.12902 -0.00003 0.00000 -0.00004 -0.00007 -1.12909 D35 1.11966 -0.00012 0.00000 -0.00533 -0.00530 1.11437 D36 3.13995 -0.00001 0.00000 -0.00057 -0.00042 3.13954 D37 0.99292 -0.00011 0.00000 -0.00003 -0.00007 0.99284 D38 -3.04158 -0.00020 0.00000 -0.00532 -0.00530 -3.04688 D39 -1.02130 -0.00009 0.00000 -0.00056 -0.00042 -1.02171 D40 3.10997 -0.00003 0.00000 -0.00049 -0.00054 3.10943 D41 -0.92453 -0.00012 0.00000 -0.00577 -0.00577 -0.93030 D42 1.09576 -0.00001 0.00000 -0.00101 -0.00089 1.09487 D43 0.00000 0.00000 0.00000 0.00007 0.00007 0.00008 D44 2.89253 -0.00002 0.00000 0.00250 0.00249 2.89502 D45 -2.89254 0.00002 0.00000 -0.00242 -0.00240 -2.89495 D46 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D47 -0.58830 -0.00023 0.00000 0.00245 0.00244 -0.58585 D48 2.97854 0.00011 0.00000 0.00744 0.00742 2.98596 D49 1.14602 -0.00008 0.00000 0.00131 0.00128 1.14729 D50 2.80313 -0.00020 0.00000 0.00013 0.00014 2.80327 D51 0.08678 0.00014 0.00000 0.00512 0.00512 0.09190 D52 -1.74574 -0.00005 0.00000 -0.00100 -0.00103 -1.74677 D53 1.12896 0.00003 0.00000 0.00030 0.00033 1.12929 D54 -1.11973 0.00012 0.00000 0.00561 0.00558 -1.11415 D55 -3.14002 0.00001 0.00000 0.00086 0.00070 -3.13932 D56 -0.99299 0.00011 0.00000 0.00034 0.00038 -0.99261 D57 3.04150 0.00020 0.00000 0.00564 0.00563 3.04713 D58 1.02122 0.00009 0.00000 0.00089 0.00075 1.02197 D59 -3.11004 0.00003 0.00000 0.00076 0.00082 -3.10922 D60 0.92446 0.00012 0.00000 0.00607 0.00606 0.93052 D61 -1.09583 0.00001 0.00000 0.00131 0.00119 -1.09464 D62 2.00434 0.00016 0.00000 0.06478 0.06468 2.06902 D63 -2.16401 0.00022 0.00000 0.06453 0.06462 -2.09939 D64 -0.08204 0.00009 0.00000 0.06709 0.06708 -0.01497 D65 -2.00431 -0.00016 0.00000 -0.06499 -0.06490 -2.06920 D66 2.16404 -0.00022 0.00000 -0.06470 -0.06479 2.09925 D67 0.08207 -0.00009 0.00000 -0.06725 -0.06724 0.01482 D68 0.00003 0.00000 0.00000 -0.00017 -0.00017 -0.00014 D69 1.77100 -0.00014 0.00000 0.00123 0.00122 1.77222 D70 -1.94676 -0.00071 0.00000 -0.00155 -0.00159 -1.94835 D71 -1.77099 0.00014 0.00000 -0.00098 -0.00097 -1.77196 D72 -0.00002 0.00000 0.00000 0.00042 0.00042 0.00040 D73 2.56540 -0.00058 0.00000 -0.00235 -0.00239 2.56301 D74 1.94684 0.00071 0.00000 0.00109 0.00114 1.94797 D75 -2.56538 0.00058 0.00000 0.00249 0.00253 -2.56286 D76 0.00004 0.00000 0.00000 -0.00029 -0.00029 -0.00024 D77 1.93561 0.00018 0.00000 0.04160 0.04158 1.97719 D78 -0.05131 0.00006 0.00000 0.04219 0.04220 -0.00912 D79 -2.69324 0.00058 0.00000 0.04733 0.04738 -2.64585 D80 -1.93564 -0.00018 0.00000 -0.04143 -0.04142 -1.97706 D81 0.05124 -0.00006 0.00000 -0.04174 -0.04174 0.00950 D82 2.69323 -0.00058 0.00000 -0.04753 -0.04759 2.64565 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178948 0.001800 NO RMS Displacement 0.023920 0.001200 NO Predicted change in Energy=-9.471504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114420 -0.779428 -0.582837 2 6 0 -2.114595 0.778798 -0.583216 3 6 0 -1.079585 1.366563 0.354027 4 6 0 -0.729235 0.705992 1.517772 5 6 0 -0.728942 -0.705498 1.517986 6 6 0 -1.078947 -1.366508 0.354353 7 1 0 -3.103100 -1.139691 -0.266503 8 1 0 -1.973374 1.171878 -1.599014 9 1 0 -0.942568 2.445292 0.297209 10 1 0 -0.245000 1.246454 2.327707 11 1 0 -0.244484 -1.245526 2.328074 12 1 0 -0.941627 -2.445220 0.297895 13 1 0 -1.973451 -1.172954 -1.598495 14 1 0 -3.103483 1.138977 -0.267422 15 6 0 2.517628 0.000149 0.222829 16 6 0 0.708478 0.691103 -0.942048 17 6 0 0.708441 -0.691209 -0.941811 18 1 0 2.548544 0.000268 1.319448 19 1 0 0.351906 1.342321 -1.727506 20 1 0 0.352097 -1.342538 -1.727296 21 1 0 3.540080 0.000197 -0.185222 22 8 0 1.815621 -1.149463 -0.238295 23 8 0 1.815435 1.149617 -0.238471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558226 0.000000 3 C 2.560054 1.514971 0.000000 4 C 2.921946 2.517672 1.383257 0.000000 5 C 2.517633 2.922023 2.402329 1.411490 0.000000 6 C 1.514989 2.560067 2.733071 2.402312 1.383286 7 H 1.098792 2.181295 3.280393 3.496487 3.001592 8 H 2.204565 1.098317 2.156648 3.388110 3.845627 9 H 3.542109 2.219459 1.088880 2.135521 3.385766 10 H 4.008765 3.491068 2.146245 1.087463 2.167940 11 H 3.491033 4.008841 3.378944 2.167947 1.087461 12 H 2.219459 3.542104 3.814691 3.385756 2.135530 13 H 1.098315 2.204552 3.325730 3.845729 3.388181 14 H 2.181286 1.098797 2.129356 3.001907 3.496887 15 C 4.765785 4.765867 3.850226 3.566120 3.565891 16 C 3.203162 2.847138 2.309378 2.849203 3.173080 17 C 2.846962 3.202974 3.018387 3.173111 2.849013 18 H 5.096063 5.096186 3.995263 3.358752 3.358487 19 H 3.448891 2.776793 2.526368 3.479312 3.986855 20 H 2.776794 3.448703 3.704166 3.987006 3.479413 21 H 5.721825 5.721884 4.847581 4.650310 4.650104 22 O 3.962431 4.391328 3.881166 3.605937 3.123528 23 O 4.391306 3.962511 2.962982 3.123546 3.605613 6 7 8 9 10 6 C 0.000000 7 H 2.129344 0.000000 8 H 3.325515 2.897450 0.000000 9 H 3.814668 4.223479 2.505954 0.000000 10 H 3.378929 4.537879 4.290918 2.459011 0.000000 11 H 2.146285 3.861958 4.924929 4.270114 2.491980 12 H 1.088881 2.587455 4.212620 4.890512 4.270114 13 H 2.156667 1.746830 2.344832 4.212851 4.925051 14 H 3.280672 2.278668 1.746815 2.587435 3.862275 15 C 3.849728 5.755976 4.986097 4.237595 3.689972 16 C 3.018163 4.282090 2.802692 2.709039 3.450917 17 C 2.308858 3.896797 3.330938 3.754816 3.918333 18 H 3.994769 5.979618 5.507980 4.383034 3.220785 19 H 3.703948 4.497997 2.335056 2.644178 4.100028 20 H 2.526207 3.756787 3.427326 4.485803 4.847932 21 H 4.847106 6.740756 5.811181 5.128875 4.711135 22 O 2.962578 4.918812 4.647222 4.562525 4.070742 23 O 3.880693 5.425284 4.025749 3.093915 3.292421 11 12 13 14 15 11 H 0.000000 12 H 2.459044 0.000000 13 H 4.290982 2.505916 0.000000 14 H 4.538318 4.223704 2.897197 0.000000 15 C 3.689583 4.236969 4.986299 5.756228 0.000000 16 C 3.918209 3.754574 3.331422 3.897019 2.259951 17 C 3.450721 2.708532 2.802830 4.281956 2.259982 18 H 3.220301 4.382382 5.508110 5.979986 1.097055 19 H 4.847717 4.485637 3.427905 3.756714 3.208673 20 H 4.100163 2.644055 2.335277 4.497797 3.208632 21 H 4.710775 5.128270 5.811423 6.740957 1.100869 22 O 3.292341 3.093364 4.025886 5.425439 1.423747 23 O 4.070274 4.562010 4.647543 4.919015 1.423780 16 17 18 19 20 16 C 0.000000 17 C 1.382312 0.000000 18 H 2.996241 2.996233 0.000000 19 H 1.080820 2.209000 3.988766 0.000000 20 H 2.208917 1.080831 3.988754 2.684858 0.000000 21 H 3.011329 3.011419 1.801992 3.787399 3.787369 22 O 2.260247 1.389525 2.070175 3.251030 2.096736 23 O 1.389464 2.260258 2.070161 2.096730 3.250968 21 22 23 21 H 0.000000 22 O 2.073233 0.000000 23 O 2.073258 2.299080 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083199 0.779402 -0.689668 2 6 0 2.083326 -0.778824 -0.690071 3 6 0 1.092265 -1.366581 0.293533 4 6 0 0.795532 -0.706017 1.472094 5 6 0 0.795275 0.705473 1.472336 6 6 0 1.091694 1.366490 0.293917 7 1 0 3.085321 1.139643 -0.418890 8 1 0 1.895777 -1.171889 -1.698350 9 1 0 0.952773 -2.445307 0.243030 10 1 0 0.348846 -1.246480 2.303327 11 1 0 0.348394 1.245500 2.303744 12 1 0 0.951954 2.445205 0.243812 13 1 0 1.895920 1.172943 -1.697809 14 1 0 3.085619 -1.139025 -0.419851 15 6 0 -2.507158 -0.000100 0.327048 16 6 0 -0.753205 -0.691073 -0.919380 17 6 0 -0.753131 0.691239 -0.919130 18 1 0 -2.487875 -0.000232 1.423934 19 1 0 -0.432950 -1.342288 -1.720334 20 1 0 -0.433082 1.342570 -1.720087 21 1 0 -3.547206 -0.000126 -0.033802 22 8 0 -1.826960 1.149504 -0.165695 23 8 0 -1.826825 -1.149576 -0.165905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294218 1.0021256 0.9342753 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8474377368 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\endo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000089 -0.002195 -0.000031 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277006 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073046 0.000079482 -0.000036506 2 6 0.000065561 -0.000080323 -0.000035735 3 6 -0.000049200 0.000024903 0.000085003 4 6 -0.000113941 0.000064990 -0.000094467 5 6 -0.000114149 -0.000068336 -0.000103197 6 6 -0.000057581 -0.000021712 0.000095943 7 1 0.000041550 0.000015331 0.000016729 8 1 -0.000024620 -0.000015277 0.000009843 9 1 0.000001014 -0.000012337 -0.000033505 10 1 0.000005113 0.000016016 -0.000026649 11 1 0.000006237 -0.000015883 -0.000026895 12 1 0.000004065 0.000013144 -0.000035511 13 1 -0.000024877 0.000015283 0.000009576 14 1 0.000042263 -0.000015293 0.000016183 15 6 0.000012351 0.000003199 0.000306018 16 6 0.000081765 -0.000198661 -0.000081657 17 6 0.000103291 0.000198533 -0.000094501 18 1 0.000162750 -0.000000147 -0.000376506 19 1 -0.000046893 0.000071927 0.000102973 20 1 -0.000050083 -0.000072815 0.000106766 21 1 -0.000007738 0.000000308 -0.000180913 22 8 -0.000062102 0.000157384 0.000188711 23 8 -0.000047819 -0.000159718 0.000188296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376506 RMS 0.000099655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371372 RMS 0.000069721 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09513 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19000 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32074 0.32721 0.33949 0.35270 0.35272 Eigenvalues --- 0.35973 0.36063 0.37482 0.38795 0.39112 Eigenvalues --- 0.41534 0.41724 0.43838 Eigenvectors required to have negative eigenvalues: R16 R10 D73 D75 D79 1 -0.56184 -0.56181 -0.17444 0.17435 0.15277 D82 R21 D28 D47 D19 1 -0.15273 0.12459 0.11762 -0.11760 -0.11190 RFO step: Lambda0=2.237276551D-07 Lambda=-1.56747065D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03950174 RMS(Int)= 0.00176590 Iteration 2 RMS(Cart)= 0.00212951 RMS(Int)= 0.00050061 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00050061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R2 2.86292 -0.00005 0.00000 -0.00030 -0.00018 2.86273 R3 2.07642 -0.00004 0.00000 -0.00014 -0.00014 2.07628 R4 2.07551 -0.00002 0.00000 0.00010 0.00010 2.07562 R5 2.86288 -0.00005 0.00000 0.00002 0.00014 2.86302 R6 2.07552 -0.00002 0.00000 0.00006 0.00006 2.07558 R7 2.07642 -0.00004 0.00000 -0.00021 -0.00021 2.07621 R8 2.61398 -0.00015 0.00000 0.00023 0.00015 2.61413 R9 2.05768 -0.00001 0.00000 0.00010 0.00010 2.05778 R10 4.36409 0.00002 0.00000 -0.00715 -0.00719 4.35690 R11 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R12 2.05501 -0.00001 0.00000 -0.00036 -0.00036 2.05465 R13 2.61403 -0.00015 0.00000 -0.00024 -0.00032 2.61372 R14 2.05500 -0.00001 0.00000 -0.00032 -0.00032 2.05468 R15 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05776 R16 4.36311 0.00002 0.00000 0.00109 0.00104 4.36415 R17 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R18 2.08034 0.00006 0.00000 0.00403 0.00403 2.08437 R19 2.69049 -0.00011 0.00000 -0.00243 -0.00253 2.68797 R20 2.69055 -0.00012 0.00000 -0.00301 -0.00309 2.68747 R21 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R22 2.04245 -0.00002 0.00000 0.00064 0.00064 2.04310 R23 2.62571 0.00005 0.00000 0.00054 0.00059 2.62630 R24 2.04247 -0.00002 0.00000 0.00047 0.00047 2.04294 R25 2.62582 0.00005 0.00000 -0.00048 -0.00046 2.62536 A1 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A2 1.90481 0.00000 0.00000 0.00024 0.00023 1.90504 A3 1.93702 -0.00001 0.00000 0.00001 0.00005 1.93707 A4 1.88582 -0.00003 0.00000 0.00020 0.00022 1.88604 A5 1.92355 0.00002 0.00000 -0.00024 -0.00023 1.92332 A6 1.83821 0.00001 0.00000 -0.00023 -0.00023 1.83798 A7 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A8 1.93703 -0.00001 0.00000 -0.00012 -0.00008 1.93695 A9 1.90480 0.00000 0.00000 0.00038 0.00037 1.90517 A10 1.92354 0.00002 0.00000 -0.00017 -0.00016 1.92338 A11 1.88586 -0.00002 0.00000 -0.00013 -0.00012 1.88574 A12 1.83818 0.00001 0.00000 0.00005 0.00005 1.83823 A13 2.10394 -0.00002 0.00000 0.00018 0.00015 2.10408 A14 2.02421 0.00000 0.00000 -0.00104 -0.00089 2.02332 A15 1.63914 -0.00007 0.00000 0.00307 0.00290 1.64204 A16 2.07730 0.00002 0.00000 -0.00022 -0.00032 2.07698 A17 1.70760 0.00006 0.00000 -0.00201 -0.00189 1.70571 A18 1.73457 0.00000 0.00000 0.00163 0.00166 1.73624 A19 2.06886 0.00000 0.00000 -0.00042 -0.00034 2.06852 A20 2.09676 -0.00003 0.00000 0.00051 0.00047 2.09722 A21 2.09069 0.00002 0.00000 0.00054 0.00049 2.09118 A22 2.06880 0.00001 0.00000 0.00010 0.00018 2.06899 A23 2.09071 0.00002 0.00000 0.00041 0.00035 2.09106 A24 2.09678 -0.00003 0.00000 0.00028 0.00024 2.09702 A25 2.10383 -0.00002 0.00000 0.00120 0.00116 2.10498 A26 2.02419 0.00000 0.00000 -0.00079 -0.00064 2.02354 A27 1.63934 -0.00007 0.00000 0.00129 0.00112 1.64047 A28 2.07727 0.00002 0.00000 0.00004 -0.00006 2.07721 A29 1.70783 0.00006 0.00000 -0.00394 -0.00381 1.70401 A30 1.73454 0.00000 0.00000 0.00175 0.00178 1.73632 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 A32 1.91531 0.00006 0.00000 -0.00227 -0.00156 1.91374 A33 1.91525 0.00006 0.00000 -0.00171 -0.00100 1.91424 A34 1.91552 -0.00001 0.00000 0.00207 0.00270 1.91822 A35 1.91551 -0.00001 0.00000 0.00209 0.00272 1.91824 A36 1.87945 -0.00010 0.00000 0.00053 -0.00219 1.87726 A37 1.86750 0.00000 0.00000 0.00113 0.00115 1.86865 A38 1.54698 -0.00014 0.00000 0.00040 0.00029 1.54728 A39 1.80918 0.00018 0.00000 -0.00672 -0.00618 1.80300 A40 2.21760 0.00008 0.00000 0.00011 0.00035 2.21795 A41 1.90702 -0.00006 0.00000 -0.00107 -0.00195 1.90508 A42 2.01750 -0.00004 0.00000 0.00367 0.00414 2.02164 A43 1.86774 0.00000 0.00000 -0.00093 -0.00091 1.86683 A44 1.54729 -0.00014 0.00000 -0.00239 -0.00249 1.54480 A45 1.80920 0.00017 0.00000 -0.00695 -0.00642 1.80278 A46 2.21743 0.00009 0.00000 0.00160 0.00183 2.21926 A47 1.90695 -0.00005 0.00000 -0.00038 -0.00129 1.90566 A48 2.01741 -0.00004 0.00000 0.00447 0.00493 2.02234 A49 1.86562 0.00011 0.00000 0.00164 -0.00185 1.86377 A50 1.86561 0.00010 0.00000 0.00174 -0.00167 1.86393 D1 -0.00034 0.00000 0.00000 0.00303 0.00303 0.00269 D2 2.16817 0.00003 0.00000 0.00271 0.00272 2.17090 D3 -2.09682 0.00002 0.00000 0.00293 0.00295 -2.09387 D4 2.09611 -0.00002 0.00000 0.00346 0.00344 2.09955 D5 -2.01856 0.00000 0.00000 0.00314 0.00313 -2.01543 D6 -0.00037 0.00000 0.00000 0.00336 0.00336 0.00298 D7 -2.16885 -0.00003 0.00000 0.00333 0.00331 -2.16553 D8 -0.00033 0.00000 0.00000 0.00301 0.00301 0.00267 D9 2.01785 0.00000 0.00000 0.00323 0.00323 2.02109 D10 0.55519 0.00000 0.00000 -0.00346 -0.00349 0.55169 D11 -3.00415 0.00001 0.00000 -0.00235 -0.00238 -3.00653 D12 -1.21644 -0.00003 0.00000 0.00014 0.00008 -1.21636 D13 -1.55214 0.00001 0.00000 -0.00391 -0.00390 -1.55604 D14 1.17171 0.00002 0.00000 -0.00279 -0.00279 1.16892 D15 2.95942 -0.00002 0.00000 -0.00030 -0.00033 2.95909 D16 2.73107 0.00001 0.00000 -0.00362 -0.00363 2.72745 D17 -0.82826 0.00002 0.00000 -0.00251 -0.00251 -0.83078 D18 0.95944 -0.00002 0.00000 -0.00002 -0.00005 0.95939 D19 -0.55461 0.00000 0.00000 -0.00170 -0.00167 -0.55628 D20 3.00429 -0.00001 0.00000 0.00109 0.00113 3.00542 D21 1.21665 0.00003 0.00000 -0.00214 -0.00208 1.21457 D22 -2.73051 -0.00001 0.00000 -0.00141 -0.00141 -2.73192 D23 0.82839 -0.00002 0.00000 0.00138 0.00139 0.82978 D24 -0.95925 0.00002 0.00000 -0.00185 -0.00182 -0.96107 D25 1.55272 -0.00001 0.00000 -0.00131 -0.00132 1.55140 D26 -1.17156 -0.00002 0.00000 0.00148 0.00148 -1.17008 D27 -2.95921 0.00001 0.00000 -0.00175 -0.00172 -2.96093 D28 0.58557 0.00000 0.00000 0.00028 0.00029 0.58586 D29 -2.80348 -0.00002 0.00000 0.00318 0.00314 -2.80034 D30 -2.98579 0.00000 0.00000 -0.00278 -0.00272 -2.98852 D31 -0.09165 -0.00001 0.00000 0.00011 0.00012 -0.09153 D32 -1.14722 0.00004 0.00000 -0.00215 -0.00201 -1.14923 D33 1.74692 0.00003 0.00000 0.00075 0.00084 1.74776 D34 -1.12909 -0.00001 0.00000 -0.00003 -0.00013 -1.12922 D35 1.11437 0.00003 0.00000 0.00048 0.00060 1.11496 D36 3.13954 -0.00002 0.00000 0.00375 0.00438 -3.13927 D37 0.99284 -0.00003 0.00000 0.00045 0.00029 0.99314 D38 -3.04688 0.00001 0.00000 0.00096 0.00102 -3.04586 D39 -1.02171 -0.00005 0.00000 0.00423 0.00481 -1.01691 D40 3.10943 0.00000 0.00000 0.00009 -0.00013 3.10930 D41 -0.93030 0.00004 0.00000 0.00060 0.00059 -0.92970 D42 1.09487 -0.00001 0.00000 0.00388 0.00438 1.09925 D43 0.00008 0.00000 0.00000 -0.00069 -0.00069 -0.00062 D44 2.89502 -0.00002 0.00000 0.00288 0.00283 2.89785 D45 -2.89495 0.00002 0.00000 -0.00357 -0.00353 -2.89847 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -0.58585 0.00000 0.00000 0.00229 0.00228 -0.58358 D48 2.98596 0.00000 0.00000 0.00132 0.00125 2.98721 D49 1.14729 -0.00004 0.00000 0.00166 0.00151 1.14880 D50 2.80327 0.00002 0.00000 -0.00132 -0.00128 2.80199 D51 0.09190 0.00001 0.00000 -0.00229 -0.00230 0.08960 D52 -1.74677 -0.00003 0.00000 -0.00195 -0.00204 -1.74881 D53 1.12929 0.00001 0.00000 -0.00171 -0.00160 1.12769 D54 -1.11415 -0.00003 0.00000 -0.00232 -0.00244 -1.11659 D55 -3.13932 0.00003 0.00000 -0.00568 -0.00632 3.13755 D56 -0.99261 0.00003 0.00000 -0.00254 -0.00238 -0.99500 D57 3.04713 -0.00001 0.00000 -0.00316 -0.00322 3.04391 D58 1.02197 0.00005 0.00000 -0.00652 -0.00710 1.01487 D59 -3.10922 0.00000 0.00000 -0.00195 -0.00172 -3.11094 D60 0.93052 -0.00004 0.00000 -0.00257 -0.00256 0.92796 D61 -1.09464 0.00002 0.00000 -0.00593 -0.00644 -1.10108 D62 2.06902 0.00016 0.00000 0.13572 0.13529 2.20432 D63 -2.09939 0.00019 0.00000 0.13476 0.13514 -1.96425 D64 -0.01497 0.00011 0.00000 0.13876 0.13867 0.12371 D65 -2.06920 -0.00016 0.00000 -0.13406 -0.13363 -2.20284 D66 2.09925 -0.00019 0.00000 -0.13347 -0.13385 1.96540 D67 0.01482 -0.00010 0.00000 -0.13746 -0.13737 -0.12255 D68 -0.00014 0.00000 0.00000 0.00122 0.00122 0.00109 D69 1.77222 -0.00015 0.00000 -0.00200 -0.00201 1.77021 D70 -1.94835 -0.00018 0.00000 0.00991 0.00969 -1.93866 D71 -1.77196 0.00014 0.00000 -0.00031 -0.00029 -1.77225 D72 0.00040 0.00000 0.00000 -0.00353 -0.00353 -0.00313 D73 2.56301 -0.00003 0.00000 0.00838 0.00818 2.57119 D74 1.94797 0.00018 0.00000 -0.00649 -0.00627 1.94170 D75 -2.56286 0.00003 0.00000 -0.00972 -0.00951 -2.57236 D76 -0.00024 0.00000 0.00000 0.00219 0.00220 0.00196 D77 1.97719 0.00013 0.00000 0.08214 0.08198 2.05916 D78 -0.00912 0.00006 0.00000 0.08458 0.08448 0.07537 D79 -2.64585 0.00005 0.00000 0.08027 0.08036 -2.56549 D80 -1.97706 -0.00013 0.00000 -0.08343 -0.08326 -2.06032 D81 0.00950 -0.00007 0.00000 -0.08805 -0.08794 -0.07845 D82 2.64565 -0.00005 0.00000 -0.07849 -0.07856 2.56709 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301375 0.001800 NO RMS Displacement 0.039387 0.001200 NO Predicted change in Energy=-9.028124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116692 -0.779131 -0.594588 2 6 0 -2.116819 0.778780 -0.593849 3 6 0 -1.092958 1.365806 0.356132 4 6 0 -0.757825 0.705422 1.524551 5 6 0 -0.758783 -0.705875 1.524897 6 6 0 -1.095395 -1.366835 0.357489 7 1 0 -3.109973 -1.139795 -0.293760 8 1 0 -1.963187 1.172510 -1.607625 9 1 0 -0.956663 2.444808 0.301812 10 1 0 -0.285899 1.245904 2.341454 11 1 0 -0.287548 -1.246492 2.342129 12 1 0 -0.959390 -2.445876 0.303434 13 1 0 -1.960289 -1.172006 -1.608297 14 1 0 -3.109183 1.139114 -0.289738 15 6 0 2.554276 0.001430 0.197042 16 6 0 0.711708 0.690908 -0.910105 17 6 0 0.713200 -0.691393 -0.909848 18 1 0 2.708025 0.002200 1.281916 19 1 0 0.367557 1.342239 -1.701455 20 1 0 0.368351 -1.344844 -1.699031 21 1 0 3.526649 0.001158 -0.323629 22 8 0 1.803346 -1.146653 -0.178806 23 8 0 1.802910 1.148193 -0.180961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557912 0.000000 3 C 2.559816 1.515043 0.000000 4 C 2.922528 2.517909 1.383338 0.000000 5 C 2.518234 2.921908 2.401987 1.411297 0.000000 6 C 1.514892 2.559691 2.732642 2.402132 1.383118 7 H 1.098719 2.181132 3.281577 3.499097 3.003980 8 H 2.204249 1.098348 2.156619 3.388451 3.845987 9 H 3.541608 2.218968 1.088932 2.135438 3.385542 10 H 4.009104 3.490913 2.146444 1.087273 2.167908 11 H 3.491204 4.008482 3.378900 2.167847 1.087289 12 H 2.218971 3.541633 3.814385 3.385621 2.135373 13 H 1.098370 2.204353 3.324415 3.845178 3.387889 14 H 2.181201 1.098686 2.129250 3.001437 3.495893 15 C 4.801448 4.800928 3.897326 3.637018 3.638659 16 C 3.203189 2.847509 2.305573 2.843816 3.169003 17 C 2.848750 3.204727 3.016119 3.168802 2.845158 18 H 5.235422 5.234567 4.142942 3.544786 3.546712 19 H 3.449182 2.777841 2.523356 3.475505 3.984063 20 H 2.777637 3.450693 3.702262 3.982881 3.474539 21 H 5.703471 5.703197 4.864680 4.718949 4.720368 22 O 3.959122 4.387169 3.871329 3.590432 3.108278 23 O 4.387363 3.958690 2.953282 3.108405 3.593019 6 7 8 9 10 6 C 0.000000 7 H 2.129366 0.000000 8 H 3.326111 2.896224 0.000000 9 H 3.814573 4.223840 2.505550 0.000000 10 H 3.379024 4.539967 4.291143 2.459153 0.000000 11 H 2.146135 3.863338 4.925434 4.270399 2.492396 12 H 1.088920 2.586019 4.213369 4.890685 4.270404 13 H 2.156459 1.746659 2.344518 4.211546 4.924469 14 H 3.279334 2.278913 1.746782 2.586138 3.860765 15 C 3.901024 5.798879 5.003571 4.278758 3.770121 16 C 3.017735 4.282126 2.805983 2.707096 3.446139 17 C 2.309411 3.898369 3.335277 3.753973 3.914368 18 H 4.146664 6.134820 5.615986 4.511860 3.410719 19 H 3.703857 4.498368 2.338798 2.642403 4.096510 20 H 2.524343 3.757070 3.432418 4.485587 4.844123 21 H 4.868123 6.734050 5.758386 5.144190 4.815349 22 O 2.956145 4.914669 4.648313 4.554913 4.054748 23 O 3.874980 5.420704 4.027338 3.086993 3.276469 11 12 13 14 15 11 H 0.000000 12 H 2.458896 0.000000 13 H 4.290627 2.505845 0.000000 14 H 4.536460 4.222040 2.898246 0.000000 15 C 3.772887 4.283278 5.001749 5.797073 0.000000 16 C 3.915235 3.755617 3.331289 3.896788 2.257479 17 C 3.447461 2.710687 2.804703 4.283212 2.257160 18 H 3.414197 4.516684 5.614735 6.132095 1.095716 19 H 4.845747 4.486667 3.427677 3.757915 3.191207 20 H 4.095223 2.642922 2.336808 4.499933 3.191521 21 H 4.817780 5.148372 5.756142 6.732783 1.102999 22 O 3.276724 3.090833 4.026045 5.419408 1.422410 23 O 4.058388 4.558758 4.645673 4.913307 1.422147 16 17 18 19 20 16 C 0.000000 17 C 1.382301 0.000000 18 H 3.043774 3.043720 0.000000 19 H 1.081160 2.209473 4.021692 0.000000 20 H 2.210109 1.081077 4.021771 2.687084 0.000000 21 H 2.956958 2.956143 1.802199 3.698212 3.698418 22 O 2.259005 1.389282 2.066886 3.251851 2.099898 23 O 1.389778 2.258943 2.067013 2.099952 3.252342 21 22 23 21 H 0.000000 22 O 2.075625 0.000000 23 O 2.075408 2.294847 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083944 0.776811 -0.702399 2 6 0 2.083105 -0.781097 -0.699311 3 6 0 1.097602 -1.365996 0.291664 4 6 0 0.809794 -0.703644 1.471529 5 6 0 0.811667 0.707650 1.469703 6 6 0 1.101837 1.366641 0.288793 7 1 0 3.088671 1.137227 -0.442000 8 1 0 1.888880 -1.176224 -1.705552 9 1 0 0.958558 -2.444982 0.244457 10 1 0 0.370504 -1.242583 2.307432 11 1 0 0.373772 1.249809 2.304275 12 1 0 0.964473 2.445695 0.238579 13 1 0 1.887456 1.168290 -1.709650 14 1 0 3.086586 -1.141673 -0.434507 15 6 0 -2.552203 0.000691 0.276209 16 6 0 -0.755735 -0.691718 -0.902554 17 6 0 -0.756331 0.690582 -0.904326 18 1 0 -2.662529 0.001639 1.366356 19 1 0 -0.443859 -1.344464 -1.706024 20 1 0 -0.442839 1.342620 -1.707631 21 1 0 -3.544583 0.000869 -0.205236 22 8 0 -1.816139 1.147689 -0.131045 23 8 0 -1.817257 -1.147157 -0.129747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399826 0.9975006 0.9284028 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5648787629 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\endo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000725 -0.000518 0.000278 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424560 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175997 0.000077087 -0.000064129 2 6 0.000237724 -0.000067443 -0.000069049 3 6 -0.000055702 0.000036834 0.000181347 4 6 -0.000101240 0.000198656 -0.000173319 5 6 -0.000113910 -0.000176122 -0.000101922 6 6 0.000017155 -0.000064951 0.000102022 7 1 0.000009217 -0.000024365 0.000032123 8 1 0.000007232 -0.000021196 0.000004555 9 1 0.000049927 -0.000015967 -0.000021272 10 1 0.000139221 -0.000005282 -0.000063172 11 1 0.000129346 0.000003450 -0.000060608 12 1 0.000021531 0.000009371 -0.000003300 13 1 0.000008870 0.000021888 0.000007076 14 1 0.000002553 0.000023423 0.000034481 15 6 0.000052749 -0.000037364 0.000166579 16 6 -0.000022640 0.000044047 -0.000638135 17 6 -0.000223507 -0.000040312 -0.000543335 18 1 -0.000088896 0.000005508 -0.000217339 19 1 -0.000208164 -0.000013208 0.000096509 20 1 -0.000180483 0.000021728 0.000066788 21 1 -0.000222513 -0.000006470 -0.000314317 22 8 0.000257032 -0.000454594 0.000786393 23 8 0.000108500 0.000485283 0.000792024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792024 RMS 0.000215130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482549 RMS 0.000107227 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00008 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09507 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32030 0.32719 0.33947 0.35270 0.35271 Eigenvalues --- 0.35973 0.36063 0.37398 0.38794 0.39099 Eigenvalues --- 0.41531 0.41662 0.43836 Eigenvectors required to have negative eigenvalues: R10 R16 D73 D75 D79 1 -0.56176 -0.56168 -0.17479 0.17479 0.15246 D82 R21 D47 D28 D10 1 -0.15227 0.12435 -0.11768 0.11765 0.11196 RFO step: Lambda0=5.209574491D-09 Lambda=-4.57255489D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05932355 RMS(Int)= 0.03323602 Iteration 2 RMS(Cart)= 0.04507169 RMS(Int)= 0.00466730 Iteration 3 RMS(Cart)= 0.00282148 RMS(Int)= 0.00393613 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00393613 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00393613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94403 0.00002 0.00000 -0.00048 0.00184 2.94586 R2 2.86273 -0.00009 0.00000 0.00048 0.00140 2.86413 R3 2.07628 0.00001 0.00000 -0.00018 -0.00018 2.07610 R4 2.07562 -0.00001 0.00000 0.00004 0.00004 2.07566 R5 2.86302 -0.00011 0.00000 -0.00210 -0.00122 2.86180 R6 2.07558 -0.00001 0.00000 0.00032 0.00032 2.07590 R7 2.07621 0.00001 0.00000 0.00043 0.00043 2.07664 R8 2.61413 -0.00018 0.00000 -0.00315 -0.00360 2.61053 R9 2.05778 -0.00001 0.00000 0.00002 0.00002 2.05780 R10 4.35690 -0.00028 0.00000 0.01166 0.01122 4.36812 R11 2.66697 0.00020 0.00000 -0.00037 -0.00133 2.66563 R12 2.05465 0.00001 0.00000 -0.00071 -0.00071 2.05394 R13 2.61372 -0.00013 0.00000 0.00073 0.00027 2.61398 R14 2.05468 0.00001 0.00000 -0.00099 -0.00099 2.05369 R15 2.05776 -0.00001 0.00000 0.00025 0.00025 2.05801 R16 4.36415 -0.00028 0.00000 -0.05271 -0.05307 4.31109 R17 2.07060 -0.00023 0.00000 -0.00726 -0.00726 2.06334 R18 2.08437 -0.00005 0.00000 0.00951 0.00951 2.09388 R19 2.68797 0.00004 0.00000 -0.00747 -0.00786 2.68011 R20 2.68747 0.00009 0.00000 -0.00257 -0.00351 2.68396 R21 2.61217 0.00020 0.00000 0.00173 0.00121 2.61338 R22 2.04310 -0.00001 0.00000 0.00059 0.00059 2.04369 R23 2.62630 0.00040 0.00000 0.00289 0.00282 2.62912 R24 2.04294 0.00000 0.00000 0.00201 0.00201 2.04495 R25 2.62536 0.00048 0.00000 0.01149 0.01210 2.63746 A1 1.96894 0.00003 0.00000 -0.00023 -0.00054 1.96840 A2 1.90504 0.00000 0.00000 0.00143 0.00135 1.90639 A3 1.93707 -0.00001 0.00000 -0.00069 -0.00043 1.93664 A4 1.88604 -0.00004 0.00000 -0.00028 -0.00019 1.88585 A5 1.92332 0.00000 0.00000 -0.00109 -0.00099 1.92233 A6 1.83798 0.00001 0.00000 0.00099 0.00094 1.83892 A7 1.96894 0.00004 0.00000 -0.00007 -0.00042 1.96852 A8 1.93695 -0.00001 0.00000 0.00031 0.00059 1.93753 A9 1.90517 -0.00001 0.00000 0.00018 0.00011 1.90528 A10 1.92338 0.00000 0.00000 -0.00114 -0.00104 1.92234 A11 1.88574 -0.00004 0.00000 0.00173 0.00184 1.88758 A12 1.83823 0.00002 0.00000 -0.00101 -0.00106 1.83716 A13 2.10408 0.00000 0.00000 0.00674 0.00630 2.11038 A14 2.02332 0.00003 0.00000 0.00091 0.00201 2.02533 A15 1.64204 -0.00005 0.00000 -0.00006 -0.00131 1.64073 A16 2.07698 0.00001 0.00000 0.00035 -0.00046 2.07652 A17 1.70571 -0.00004 0.00000 -0.01881 -0.01797 1.68774 A18 1.73624 -0.00001 0.00000 0.00048 0.00078 1.73702 A19 2.06852 0.00002 0.00000 0.00193 0.00258 2.07110 A20 2.09722 -0.00004 0.00000 -0.00087 -0.00117 2.09605 A21 2.09118 0.00000 0.00000 -0.00107 -0.00149 2.08968 A22 2.06899 0.00001 0.00000 -0.00212 -0.00151 2.06748 A23 2.09106 0.00001 0.00000 0.00001 -0.00041 2.09065 A24 2.09702 -0.00003 0.00000 0.00072 0.00042 2.09744 A25 2.10498 -0.00001 0.00000 -0.00038 -0.00077 2.10421 A26 2.02354 0.00004 0.00000 -0.00146 -0.00035 2.02319 A27 1.64047 -0.00005 0.00000 0.01242 0.01117 1.65164 A28 2.07721 0.00001 0.00000 -0.00190 -0.00260 2.07461 A29 1.70401 -0.00004 0.00000 -0.00411 -0.00328 1.70073 A30 1.73632 0.00001 0.00000 0.00099 0.00126 1.73758 A31 1.92163 0.00022 0.00000 0.00797 0.00765 1.92928 A32 1.91374 -0.00014 0.00000 -0.00361 0.00250 1.91624 A33 1.91424 -0.00014 0.00000 -0.00838 -0.00226 1.91199 A34 1.91822 -0.00018 0.00000 0.00564 0.01020 1.92842 A35 1.91824 -0.00017 0.00000 0.00556 0.01015 1.92839 A36 1.87726 0.00041 0.00000 -0.00759 -0.02938 1.84789 A37 1.86865 0.00001 0.00000 -0.00729 -0.00694 1.86171 A38 1.54728 -0.00002 0.00000 -0.01292 -0.01329 1.53399 A39 1.80300 -0.00020 0.00000 -0.03233 -0.02796 1.77504 A40 2.21795 -0.00001 0.00000 0.00981 0.01101 2.22895 A41 1.90508 0.00006 0.00000 -0.00247 -0.01001 1.89506 A42 2.02164 0.00005 0.00000 0.02171 0.02506 2.04670 A43 1.86683 0.00001 0.00000 0.00929 0.00946 1.87629 A44 1.54480 -0.00001 0.00000 0.00894 0.00842 1.55321 A45 1.80278 -0.00018 0.00000 -0.02903 -0.02436 1.77842 A46 2.21926 -0.00002 0.00000 -0.00208 -0.00068 2.21858 A47 1.90566 0.00004 0.00000 -0.00823 -0.01505 1.89061 A48 2.02234 0.00006 0.00000 0.01526 0.01896 2.04130 A49 1.86377 -0.00027 0.00000 -0.01814 -0.04377 1.82000 A50 1.86393 -0.00027 0.00000 -0.01968 -0.04667 1.81726 D1 0.00269 0.00000 0.00000 -0.01946 -0.01944 -0.01675 D2 2.17090 0.00002 0.00000 -0.02078 -0.02069 2.15021 D3 -2.09387 0.00003 0.00000 -0.02172 -0.02157 -2.11545 D4 2.09955 -0.00003 0.00000 -0.01898 -0.01910 2.08044 D5 -2.01543 -0.00001 0.00000 -0.02030 -0.02035 -2.03578 D6 0.00298 0.00000 0.00000 -0.02124 -0.02124 -0.01825 D7 -2.16553 -0.00002 0.00000 -0.01732 -0.01740 -2.18294 D8 0.00267 0.00000 0.00000 -0.01864 -0.01865 -0.01597 D9 2.02109 0.00001 0.00000 -0.01958 -0.01953 2.00155 D10 0.55169 -0.00008 0.00000 0.01203 0.01181 0.56350 D11 -3.00653 0.00001 0.00000 0.00204 0.00180 -3.00473 D12 -1.21636 0.00000 0.00000 0.00928 0.00892 -1.20744 D13 -1.55604 -0.00007 0.00000 0.01058 0.01059 -1.54545 D14 1.16892 0.00002 0.00000 0.00058 0.00057 1.16950 D15 2.95909 0.00001 0.00000 0.00782 0.00769 2.96678 D16 2.72745 -0.00007 0.00000 0.01013 0.01009 2.73754 D17 -0.83078 0.00002 0.00000 0.00014 0.00008 -0.83069 D18 0.95939 0.00001 0.00000 0.00737 0.00720 0.96660 D19 -0.55628 0.00008 0.00000 0.02215 0.02241 -0.53387 D20 3.00542 -0.00002 0.00000 0.00194 0.00217 3.00758 D21 1.21457 0.00001 0.00000 0.00127 0.00159 1.21616 D22 -2.73192 0.00007 0.00000 0.02266 0.02275 -2.70917 D23 0.82978 -0.00004 0.00000 0.00246 0.00251 0.83229 D24 -0.96107 -0.00001 0.00000 0.00179 0.00193 -0.95913 D25 1.55140 0.00007 0.00000 0.02351 0.02354 1.57495 D26 -1.17008 -0.00003 0.00000 0.00331 0.00330 -1.16678 D27 -2.96093 0.00000 0.00000 0.00264 0.00273 -2.95820 D28 0.58586 -0.00010 0.00000 -0.01526 -0.01525 0.57061 D29 -2.80034 -0.00014 0.00000 -0.01545 -0.01584 -2.81618 D30 -2.98852 0.00002 0.00000 0.00575 0.00622 -2.98229 D31 -0.09153 -0.00002 0.00000 0.00556 0.00563 -0.08590 D32 -1.14923 -0.00001 0.00000 -0.00510 -0.00391 -1.15314 D33 1.74776 -0.00005 0.00000 -0.00529 -0.00450 1.74326 D34 -1.12922 0.00002 0.00000 0.00796 0.00720 -1.12202 D35 1.11496 0.00000 0.00000 0.01204 0.01266 1.12762 D36 -3.13927 0.00003 0.00000 0.02825 0.03312 -3.10615 D37 0.99314 0.00000 0.00000 0.01170 0.01048 1.00362 D38 -3.04586 -0.00002 0.00000 0.01578 0.01594 -3.02992 D39 -1.01691 0.00002 0.00000 0.03199 0.03640 -0.98051 D40 3.10930 -0.00001 0.00000 0.00697 0.00531 3.11460 D41 -0.92970 -0.00002 0.00000 0.01104 0.01076 -0.91894 D42 1.09925 0.00001 0.00000 0.02725 0.03122 1.13047 D43 -0.00062 0.00001 0.00000 0.00667 0.00666 0.00604 D44 2.89785 -0.00004 0.00000 0.00039 0.00002 2.89787 D45 -2.89847 0.00005 0.00000 0.00683 0.00721 -2.89127 D46 0.00000 0.00000 0.00000 0.00055 0.00056 0.00056 D47 -0.58358 0.00009 0.00000 -0.00447 -0.00452 -0.58810 D48 2.98721 -0.00001 0.00000 0.00571 0.00524 2.99245 D49 1.14880 0.00000 0.00000 0.00761 0.00650 1.15531 D50 2.80199 0.00013 0.00000 0.00193 0.00227 2.80427 D51 0.08960 0.00003 0.00000 0.01211 0.01203 0.10163 D52 -1.74881 0.00005 0.00000 0.01401 0.01329 -1.73552 D53 1.12769 -0.00002 0.00000 0.00325 0.00397 1.13166 D54 -1.11659 0.00000 0.00000 0.00021 -0.00059 -1.11718 D55 3.13755 -0.00005 0.00000 -0.01523 -0.01995 3.11760 D56 -0.99500 0.00001 0.00000 0.00182 0.00306 -0.99193 D57 3.04391 0.00002 0.00000 -0.00122 -0.00150 3.04241 D58 1.01487 -0.00002 0.00000 -0.01666 -0.02086 0.99401 D59 -3.11094 0.00000 0.00000 0.00469 0.00636 -3.10458 D60 0.92796 0.00002 0.00000 0.00165 0.00180 0.92976 D61 -1.10108 -0.00002 0.00000 -0.01379 -0.01756 -1.11864 D62 2.20432 0.00013 0.00000 0.35896 0.35517 2.55949 D63 -1.96425 0.00020 0.00000 0.37012 0.37295 -1.59130 D64 0.12371 0.00014 0.00000 0.37551 0.37335 0.49705 D65 -2.20284 -0.00015 0.00000 -0.37219 -0.36842 -2.57125 D66 1.96540 -0.00022 0.00000 -0.38024 -0.38302 1.58238 D67 -0.12255 -0.00015 0.00000 -0.38569 -0.38345 -0.50599 D68 0.00109 0.00000 0.00000 -0.00787 -0.00787 -0.00679 D69 1.77021 -0.00001 0.00000 0.01088 0.01104 1.78124 D70 -1.93866 0.00018 0.00000 0.02490 0.02250 -1.91615 D71 -1.77225 0.00003 0.00000 0.01091 0.01070 -1.76155 D72 -0.00313 0.00002 0.00000 0.02966 0.02961 0.02648 D73 2.57119 0.00021 0.00000 0.04368 0.04107 2.61227 D74 1.94170 -0.00020 0.00000 -0.04996 -0.04774 1.89396 D75 -2.57236 -0.00021 0.00000 -0.03121 -0.02883 -2.60119 D76 0.00196 -0.00002 0.00000 -0.01719 -0.01736 -0.01540 D77 2.05916 0.00002 0.00000 0.22587 0.22220 2.28136 D78 0.07537 0.00009 0.00000 0.25077 0.24687 0.32224 D79 -2.56549 -0.00009 0.00000 0.20076 0.19899 -2.36650 D80 -2.06032 0.00000 0.00000 -0.21688 -0.21360 -2.27391 D81 -0.07845 -0.00005 0.00000 -0.22371 -0.22018 -0.29862 D82 2.56709 0.00009 0.00000 -0.21666 -0.21571 2.35138 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.689780 0.001800 NO RMS Displacement 0.101405 0.001200 NO Predicted change in Energy=-4.925335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110111 -0.780114 -0.622137 2 6 0 -2.111351 0.778759 -0.627745 3 6 0 -1.133069 1.369668 0.365830 4 6 0 -0.826919 0.708426 1.539452 5 6 0 -0.819976 -0.702149 1.539360 6 6 0 -1.113495 -1.362665 0.359965 7 1 0 -3.110359 -1.141729 -0.346972 8 1 0 -1.910135 1.169195 -1.634627 9 1 0 -0.994978 2.448706 0.316829 10 1 0 -0.379695 1.249588 2.369203 11 1 0 -0.368210 -1.239838 2.368729 12 1 0 -0.973880 -2.441706 0.312891 13 1 0 -1.924312 -1.176533 -1.629510 14 1 0 -3.117656 1.139628 -0.373322 15 6 0 2.609307 -0.007114 0.129852 16 6 0 0.731350 0.691231 -0.820226 17 6 0 0.720699 -0.691667 -0.819000 18 1 0 3.073041 -0.009146 1.118354 19 1 0 0.417842 1.354455 -1.614852 20 1 0 0.415644 -1.343044 -1.627505 21 1 0 3.383559 -0.003889 -0.662779 22 8 0 1.764055 -1.137788 -0.006400 23 8 0 1.764067 1.127300 0.003772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558883 0.000000 3 C 2.559737 1.514399 0.000000 4 C 2.921438 2.520210 1.381433 0.000000 5 C 2.518451 2.925250 2.401589 1.410592 0.000000 6 C 1.515630 2.560661 2.732410 2.400569 1.383259 7 H 1.098625 2.182917 3.274887 3.492245 2.999556 8 H 2.205659 1.098517 2.155423 3.385328 3.842469 9 H 3.542662 2.219737 1.088941 2.133454 3.384242 10 H 4.007760 3.493138 2.143710 1.086900 2.166048 11 H 3.491540 4.011500 3.377297 2.166528 1.086763 12 H 2.219501 3.542602 3.815065 3.383694 2.134004 13 H 1.098394 2.204922 3.330253 3.847033 3.389149 14 H 2.182307 1.098912 2.130223 3.015314 3.511386 15 C 4.841066 4.845220 3.994570 3.782409 3.772236 16 C 3.205932 2.850554 2.311507 2.827823 3.148932 17 C 2.839025 3.196754 3.014860 3.149235 2.817029 18 H 5.521663 5.526986 4.489853 3.987721 3.976566 19 H 3.454333 2.775360 2.515682 3.452017 3.963694 20 H 2.776165 3.447791 3.705496 3.972670 3.459268 21 H 5.548386 5.550478 4.831627 4.804720 4.796529 22 O 3.939064 4.367836 3.849574 3.537133 3.042428 23 O 4.363398 3.941974 2.929714 3.040884 3.518834 6 7 8 9 10 6 C 0.000000 7 H 2.129798 0.000000 8 H 3.320143 2.904990 0.000000 9 H 3.813457 4.219798 2.506559 0.000000 10 H 3.376294 4.533490 4.287116 2.455340 0.000000 11 H 2.146082 3.860576 4.920146 4.267140 2.489453 12 H 1.089054 2.586484 4.208088 4.890459 4.266981 13 H 2.156405 1.747233 2.345776 4.218323 4.925607 14 H 3.288745 2.281521 1.746388 2.587616 3.876850 15 C 3.968592 5.850581 4.992238 4.365419 3.940574 16 C 3.002465 4.282808 2.805199 2.713268 3.423250 17 C 2.281330 3.886177 3.324055 3.754411 3.891526 18 H 4.464779 6.454794 5.813728 4.819985 3.882064 19 H 3.691563 4.504071 2.335420 2.631509 4.064450 20 H 2.507726 3.756726 3.423542 4.488614 4.829905 21 H 4.807887 6.600408 5.508521 5.113359 4.992614 22 O 2.909482 4.886299 4.633893 4.536483 3.992333 23 O 3.821932 5.388093 4.023166 3.075134 3.194672 11 12 13 14 15 11 H 0.000000 12 H 2.457193 0.000000 13 H 4.290848 2.505375 0.000000 14 H 4.554136 4.229967 2.892521 0.000000 15 C 3.924001 4.335893 5.001659 5.862278 0.000000 16 C 3.886837 3.742601 3.346046 3.900722 2.217443 17 C 3.412892 2.686152 2.808577 4.276125 2.221660 18 H 3.862674 4.789957 5.821261 6.470665 1.091875 19 H 4.818418 4.479277 3.448449 3.753305 3.114543 20 H 4.073692 2.627351 2.345873 4.496759 3.112101 21 H 4.979295 5.087452 5.521155 6.607361 1.108034 22 O 3.193463 3.049334 4.029892 5.399292 1.418252 23 O 3.967741 4.508848 4.645362 4.896281 1.420289 16 17 18 19 20 16 C 0.000000 17 C 1.382940 0.000000 18 H 3.119637 3.122930 0.000000 19 H 1.081473 2.216240 4.047209 0.000000 20 H 2.211254 1.082142 4.047319 2.697529 0.000000 21 H 2.746305 2.754681 1.808005 3.398090 3.395962 22 O 2.252577 1.395684 2.062123 3.257404 2.118566 23 O 1.391270 2.252601 2.060877 2.117514 3.252985 21 22 23 21 H 0.000000 22 O 2.083112 0.000000 23 O 2.084858 2.265111 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072519 0.794506 -0.718653 2 6 0 2.079961 -0.764232 -0.738560 3 6 0 1.125598 -1.368280 0.270262 4 6 0 0.841987 -0.719014 1.456169 5 6 0 0.829322 0.691462 1.469141 6 6 0 1.094821 1.363886 0.289835 7 1 0 3.076958 1.157860 -0.461647 8 1 0 1.858800 -1.146375 -1.744440 9 1 0 0.990867 -2.447406 0.214348 10 1 0 0.414844 -1.269574 2.290306 11 1 0 0.393255 1.219683 2.312872 12 1 0 0.949855 2.442707 0.255639 13 1 0 1.863570 1.199249 -1.718149 14 1 0 3.092942 -1.123113 -0.509034 15 6 0 -2.626528 -0.005336 0.127003 16 6 0 -0.766544 -0.687048 -0.869382 17 6 0 -0.761478 0.695815 -0.855722 18 1 0 -3.068979 -0.014238 1.125175 19 1 0 -0.467448 -1.341701 -1.676571 20 1 0 -0.476461 1.355787 -1.664569 21 1 0 -3.417568 -0.004665 -0.648882 22 8 0 -1.788983 1.130110 -0.016940 23 8 0 -1.779590 -1.134956 -0.027510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9699905 0.9967652 0.9245981 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6586839383 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\endo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005165 -0.000941 -0.002050 Ang= -0.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489902416 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459229 0.000412859 -0.000010202 2 6 -0.000064045 -0.000491647 0.000001036 3 6 0.000352010 0.000351335 -0.000576998 4 6 -0.000311521 0.000044139 0.000696647 5 6 -0.000167204 -0.000223389 0.000035422 6 6 -0.000231748 -0.000113614 0.000060555 7 1 0.000077980 0.000021871 0.000100608 8 1 0.000046224 -0.000126888 0.000106152 9 1 -0.000242378 0.000010431 -0.000021512 10 1 0.000097413 -0.000002922 -0.000029586 11 1 0.000180515 0.000017044 -0.000050684 12 1 0.000004720 0.000045545 -0.000155657 13 1 0.000012118 0.000121091 0.000079426 14 1 0.000136715 -0.000007547 0.000076606 15 6 -0.001610506 0.000368105 0.003344947 16 6 -0.003826783 0.001562097 -0.000242466 17 6 -0.001523283 -0.001628757 -0.000848919 18 1 -0.000713345 -0.000175708 0.000689692 19 1 0.000146930 -0.000025680 -0.000169780 20 1 -0.000067212 -0.000074645 0.000059360 21 1 -0.002286722 0.000130008 0.000304156 22 8 0.003881832 -0.002066683 -0.001663589 23 8 0.005649060 0.001852955 -0.001785212 ------------------------------------------------------------------- Cartesian Forces: Max 0.005649060 RMS 0.001239319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002910405 RMS 0.000572432 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00022 0.00187 0.00292 0.00413 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03481 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05188 Eigenvalues --- 0.05189 0.05472 0.07198 0.07202 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09514 0.09997 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12543 0.14557 0.18546 0.18958 Eigenvalues --- 0.22667 0.25190 0.25517 0.25888 0.28324 Eigenvalues --- 0.28656 0.29879 0.30408 0.31508 0.31775 Eigenvalues --- 0.31909 0.32732 0.33952 0.35263 0.35269 Eigenvalues --- 0.35972 0.36063 0.36912 0.38791 0.39041 Eigenvalues --- 0.41430 0.41517 0.43833 Eigenvectors required to have negative eigenvalues: R16 R10 D73 D75 D82 1 -0.56268 -0.56102 -0.17524 0.17458 -0.15600 D79 R21 D28 D47 D10 1 0.15475 0.12353 0.11779 -0.11775 0.11204 RFO step: Lambda0=1.047142163D-05 Lambda=-1.77376180D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05537794 RMS(Int)= 0.00370217 Iteration 2 RMS(Cart)= 0.00445112 RMS(Int)= 0.00123057 Iteration 3 RMS(Cart)= 0.00000763 RMS(Int)= 0.00123056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94586 -0.00024 0.00000 -0.00345 -0.00271 2.94315 R2 2.86413 -0.00029 0.00000 -0.00228 -0.00198 2.86214 R3 2.07610 -0.00005 0.00000 0.00020 0.00020 2.07630 R4 2.07566 -0.00011 0.00000 -0.00031 -0.00031 2.07535 R5 2.86180 -0.00011 0.00000 -0.00012 0.00015 2.86195 R6 2.07590 -0.00013 0.00000 -0.00036 -0.00036 2.07554 R7 2.07664 -0.00011 0.00000 -0.00035 -0.00035 2.07629 R8 2.61053 0.00067 0.00000 0.00246 0.00230 2.61283 R9 2.05780 -0.00002 0.00000 -0.00008 -0.00008 2.05772 R10 4.36812 -0.00021 0.00000 -0.00919 -0.00933 4.35879 R11 2.66563 0.00053 0.00000 0.00269 0.00234 2.66797 R12 2.05394 0.00002 0.00000 0.00035 0.00035 2.05429 R13 2.61398 0.00022 0.00000 -0.00071 -0.00089 2.61309 R14 2.05369 0.00003 0.00000 0.00058 0.00058 2.05427 R15 2.05801 -0.00004 0.00000 -0.00031 -0.00031 2.05770 R16 4.31109 -0.00023 0.00000 0.03512 0.03502 4.34611 R17 2.06334 0.00032 0.00000 0.00361 0.00361 2.06695 R18 2.09388 -0.00181 0.00000 -0.00762 -0.00762 2.08626 R19 2.68011 -0.00015 0.00000 0.00502 0.00497 2.68508 R20 2.68396 -0.00069 0.00000 0.00074 0.00046 2.68442 R21 2.61338 0.00209 0.00000 0.00150 0.00131 2.61469 R22 2.04369 0.00007 0.00000 -0.00030 -0.00030 2.04338 R23 2.62912 0.00291 0.00000 0.00524 0.00516 2.63428 R24 2.04495 0.00002 0.00000 -0.00131 -0.00131 2.04365 R25 2.63746 0.00192 0.00000 -0.00310 -0.00289 2.63457 A1 1.96840 0.00032 0.00000 0.00129 0.00121 1.96961 A2 1.90639 -0.00011 0.00000 -0.00086 -0.00089 1.90550 A3 1.93664 -0.00011 0.00000 -0.00026 -0.00018 1.93646 A4 1.88585 -0.00017 0.00000 -0.00106 -0.00103 1.88482 A5 1.92233 -0.00005 0.00000 0.00100 0.00103 1.92336 A6 1.83892 0.00010 0.00000 -0.00027 -0.00029 1.83863 A7 1.96852 0.00020 0.00000 0.00108 0.00096 1.96948 A8 1.93753 -0.00008 0.00000 -0.00085 -0.00076 1.93677 A9 1.90528 -0.00005 0.00000 0.00030 0.00028 1.90556 A10 1.92234 -0.00004 0.00000 0.00000 0.00004 1.92238 A11 1.88758 -0.00012 0.00000 -0.00133 -0.00130 1.88628 A12 1.83716 0.00008 0.00000 0.00077 0.00075 1.83792 A13 2.11038 -0.00030 0.00000 -0.00303 -0.00315 2.10723 A14 2.02533 0.00013 0.00000 -0.00231 -0.00195 2.02338 A15 1.64073 -0.00013 0.00000 0.00021 -0.00020 1.64053 A16 2.07652 0.00013 0.00000 0.00155 0.00128 2.07779 A17 1.68774 0.00017 0.00000 0.00912 0.00939 1.69714 A18 1.73702 0.00002 0.00000 -0.00022 -0.00013 1.73689 A19 2.07110 -0.00008 0.00000 -0.00185 -0.00163 2.06947 A20 2.09605 0.00002 0.00000 0.00034 0.00024 2.09629 A21 2.08968 0.00005 0.00000 0.00056 0.00041 2.09010 A22 2.06748 0.00009 0.00000 0.00108 0.00128 2.06875 A23 2.09065 -0.00004 0.00000 -0.00045 -0.00058 2.09007 A24 2.09744 -0.00005 0.00000 -0.00049 -0.00059 2.09686 A25 2.10421 -0.00022 0.00000 0.00053 0.00040 2.10461 A26 2.02319 0.00012 0.00000 0.00004 0.00038 2.02357 A27 1.65164 -0.00013 0.00000 -0.00574 -0.00615 1.64550 A28 2.07461 0.00012 0.00000 0.00308 0.00284 2.07745 A29 1.70073 0.00021 0.00000 -0.00067 -0.00038 1.70035 A30 1.73758 -0.00013 0.00000 -0.00232 -0.00224 1.73534 A31 1.92928 0.00121 0.00000 0.00299 0.00284 1.93212 A32 1.91624 -0.00021 0.00000 -0.00358 -0.00199 1.91425 A33 1.91199 -0.00003 0.00000 0.00140 0.00303 1.91501 A34 1.92842 -0.00160 0.00000 -0.01545 -0.01381 1.91461 A35 1.92839 -0.00173 0.00000 -0.01612 -0.01446 1.91393 A36 1.84789 0.00239 0.00000 0.03181 0.02510 1.87299 A37 1.86171 -0.00007 0.00000 0.00510 0.00523 1.86694 A38 1.53399 0.00035 0.00000 0.00978 0.00964 1.54363 A39 1.77504 0.00041 0.00000 0.01252 0.01379 1.78882 A40 2.22895 -0.00024 0.00000 -0.00720 -0.00681 2.22215 A41 1.89506 -0.00023 0.00000 0.00867 0.00626 1.90133 A42 2.04670 0.00015 0.00000 -0.01599 -0.01487 2.03182 A43 1.87629 -0.00017 0.00000 -0.00685 -0.00681 1.86948 A44 1.55321 0.00027 0.00000 -0.00485 -0.00507 1.54814 A45 1.77842 0.00010 0.00000 0.00595 0.00745 1.78588 A46 2.21858 -0.00019 0.00000 0.00095 0.00144 2.22003 A47 1.89061 0.00006 0.00000 0.01301 0.01087 1.90148 A48 2.04130 0.00003 0.00000 -0.01121 -0.01008 2.03122 A49 1.82000 -0.00051 0.00000 0.03589 0.02785 1.84785 A50 1.81726 -0.00058 0.00000 0.03951 0.03085 1.84811 D1 -0.01675 0.00003 0.00000 0.00652 0.00652 -0.01023 D2 2.15021 0.00007 0.00000 0.00668 0.00671 2.15692 D3 -2.11545 0.00009 0.00000 0.00730 0.00735 -2.10810 D4 2.08044 -0.00005 0.00000 0.00543 0.00539 2.08583 D5 -2.03578 -0.00001 0.00000 0.00558 0.00557 -2.03021 D6 -0.01825 0.00001 0.00000 0.00621 0.00621 -0.01204 D7 -2.18294 -0.00006 0.00000 0.00444 0.00441 -2.17853 D8 -0.01597 -0.00003 0.00000 0.00459 0.00459 -0.01139 D9 2.00155 0.00000 0.00000 0.00522 0.00523 2.00679 D10 0.56350 -0.00005 0.00000 -0.00564 -0.00571 0.55780 D11 -3.00473 0.00002 0.00000 0.00419 0.00410 -3.00063 D12 -1.20744 -0.00018 0.00000 -0.00140 -0.00153 -1.20898 D13 -1.54545 0.00000 0.00000 -0.00465 -0.00464 -1.55009 D14 1.16950 0.00007 0.00000 0.00517 0.00517 1.17466 D15 2.96678 -0.00013 0.00000 -0.00041 -0.00047 2.96632 D16 2.73754 0.00000 0.00000 -0.00427 -0.00427 2.73327 D17 -0.83069 0.00007 0.00000 0.00556 0.00554 -0.82516 D18 0.96660 -0.00012 0.00000 -0.00003 -0.00010 0.96650 D19 -0.53387 0.00001 0.00000 -0.00769 -0.00761 -0.54148 D20 3.00758 0.00006 0.00000 0.00210 0.00217 3.00975 D21 1.21616 0.00008 0.00000 0.00266 0.00277 1.21893 D22 -2.70917 -0.00001 0.00000 -0.00736 -0.00734 -2.71651 D23 0.83229 0.00004 0.00000 0.00242 0.00244 0.83472 D24 -0.95913 0.00007 0.00000 0.00298 0.00304 -0.95610 D25 1.57495 -0.00001 0.00000 -0.00754 -0.00754 1.56741 D26 -1.16678 0.00004 0.00000 0.00225 0.00224 -1.16454 D27 -2.95820 0.00006 0.00000 0.00281 0.00284 -2.95536 D28 0.57061 -0.00005 0.00000 0.00695 0.00697 0.57758 D29 -2.81618 -0.00009 0.00000 0.00271 0.00259 -2.81358 D30 -2.98229 -0.00011 0.00000 -0.00402 -0.00387 -2.98616 D31 -0.08590 -0.00014 0.00000 -0.00826 -0.00824 -0.09414 D32 -1.15314 0.00005 0.00000 0.00165 0.00203 -1.15111 D33 1.74326 0.00001 0.00000 -0.00260 -0.00234 1.74091 D34 -1.12202 0.00022 0.00000 -0.00252 -0.00278 -1.12480 D35 1.12762 0.00007 0.00000 -0.00570 -0.00547 1.12215 D36 -3.10615 0.00032 0.00000 -0.01914 -0.01755 -3.12370 D37 1.00362 -0.00008 0.00000 -0.00415 -0.00454 0.99908 D38 -3.02992 -0.00023 0.00000 -0.00733 -0.00724 -3.03716 D39 -0.98051 0.00002 0.00000 -0.02077 -0.01931 -0.99982 D40 3.11460 0.00010 0.00000 -0.00016 -0.00071 3.11389 D41 -0.91894 -0.00005 0.00000 -0.00333 -0.00340 -0.92235 D42 1.13047 0.00021 0.00000 -0.01678 -0.01548 1.11499 D43 0.00604 -0.00006 0.00000 -0.00634 -0.00635 -0.00030 D44 2.89787 -0.00005 0.00000 -0.00580 -0.00592 2.89195 D45 -2.89127 -0.00002 0.00000 -0.00209 -0.00196 -2.89323 D46 0.00056 -0.00001 0.00000 -0.00154 -0.00154 -0.00098 D47 -0.58810 0.00015 0.00000 0.00565 0.00563 -0.58246 D48 2.99245 0.00008 0.00000 -0.00371 -0.00386 2.98860 D49 1.15531 0.00008 0.00000 -0.00145 -0.00179 1.15351 D50 2.80427 0.00014 0.00000 0.00509 0.00520 2.80947 D51 0.10163 0.00007 0.00000 -0.00426 -0.00429 0.09734 D52 -1.73552 0.00006 0.00000 -0.00200 -0.00222 -1.73774 D53 1.13166 -0.00019 0.00000 -0.00264 -0.00240 1.12926 D54 -1.11718 -0.00005 0.00000 -0.00018 -0.00046 -1.11765 D55 3.11760 -0.00015 0.00000 0.01189 0.01041 3.12801 D56 -0.99193 0.00002 0.00000 -0.00189 -0.00150 -0.99344 D57 3.04241 0.00016 0.00000 0.00056 0.00043 3.04284 D58 0.99401 0.00006 0.00000 0.01264 0.01130 1.00531 D59 -3.10458 -0.00013 0.00000 -0.00434 -0.00380 -3.10838 D60 0.92976 0.00002 0.00000 -0.00188 -0.00186 0.92790 D61 -1.11864 -0.00008 0.00000 0.01019 0.00900 -1.10963 D62 2.55949 -0.00016 0.00000 -0.18254 -0.18357 2.37591 D63 -1.59130 0.00017 0.00000 -0.19138 -0.19033 -1.78163 D64 0.49705 -0.00135 0.00000 -0.20017 -0.20046 0.29660 D65 -2.57125 0.00051 0.00000 0.19405 0.19503 -2.37622 D66 1.58238 0.00014 0.00000 0.19990 0.19888 1.78126 D67 -0.50599 0.00157 0.00000 0.20825 0.20859 -0.29740 D68 -0.00679 -0.00001 0.00000 0.00341 0.00340 -0.00338 D69 1.78124 0.00012 0.00000 -0.00844 -0.00846 1.77278 D70 -1.91615 -0.00007 0.00000 -0.00611 -0.00686 -1.92301 D71 -1.76155 -0.00031 0.00000 -0.01078 -0.01081 -1.77237 D72 0.02648 -0.00018 0.00000 -0.02263 -0.02268 0.00380 D73 2.61227 -0.00037 0.00000 -0.02030 -0.02108 2.59119 D74 1.89396 0.00033 0.00000 0.02376 0.02439 1.91835 D75 -2.60119 0.00046 0.00000 0.01191 0.01253 -2.58866 D76 -0.01540 0.00027 0.00000 0.01424 0.01413 -0.00128 D77 2.28136 -0.00153 0.00000 -0.12135 -0.12228 2.15908 D78 0.32224 -0.00156 0.00000 -0.13578 -0.13680 0.18544 D79 -2.36650 -0.00088 0.00000 -0.10731 -0.10774 -2.47424 D80 -2.27391 0.00131 0.00000 0.11459 0.11537 -2.15854 D81 -0.29862 0.00119 0.00000 0.11445 0.11526 -0.18337 D82 2.35138 0.00094 0.00000 0.11990 0.11991 2.47129 Item Value Threshold Converged? Maximum Force 0.002910 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.359801 0.001800 NO RMS Displacement 0.055277 0.001200 NO Predicted change in Energy=-1.169249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116617 -0.779767 -0.605629 2 6 0 -2.114916 0.777674 -0.610571 3 6 0 -1.112932 1.367587 0.359829 4 6 0 -0.789489 0.706711 1.530449 5 6 0 -0.785653 -0.705112 1.529864 6 6 0 -1.106013 -1.365966 0.358220 7 1 0 -3.112881 -1.138668 -0.312615 8 1 0 -1.936611 1.167317 -1.621862 9 1 0 -0.977619 2.446763 0.307209 10 1 0 -0.324679 1.247126 2.351214 11 1 0 -0.317106 -1.243641 2.349727 12 1 0 -0.967095 -2.444648 0.305044 13 1 0 -1.950678 -1.175855 -1.616413 14 1 0 -3.113805 1.140635 -0.331868 15 6 0 2.581465 -0.002234 0.173849 16 6 0 0.718146 0.693240 -0.870079 17 6 0 0.716131 -0.690392 -0.871726 18 1 0 2.882643 -0.004821 1.225346 19 1 0 0.389994 1.350222 -1.663758 20 1 0 0.388524 -1.342782 -1.669596 21 1 0 3.466794 -0.001459 -0.485702 22 8 0 1.782766 -1.145537 -0.097904 23 8 0 1.785049 1.143179 -0.093865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557450 0.000000 3 C 2.559419 1.514478 0.000000 4 C 2.921252 2.519078 1.382651 0.000000 5 C 2.517413 2.923535 2.402535 1.411828 0.000000 6 C 1.514581 2.559616 2.733563 2.402145 1.382790 7 H 1.098730 2.181073 3.276170 3.492915 2.999782 8 H 2.203695 1.098329 2.155379 3.386017 3.842405 9 H 3.541339 2.218472 1.088898 2.135296 3.386156 10 H 4.007774 3.492492 2.145103 1.087085 2.167567 11 H 3.491066 4.010136 3.378098 2.167541 1.087071 12 H 2.218683 3.541074 3.815417 3.385886 2.135202 13 H 1.098229 2.203399 3.328130 3.846447 3.387911 14 H 2.181117 1.098725 2.129189 3.009810 3.506155 15 C 4.825361 4.824889 3.944561 3.702202 3.697336 16 C 3.205552 2.846175 2.306570 2.834728 3.158564 17 C 2.846622 3.199726 3.016202 3.160575 2.832526 18 H 5.380112 5.381308 4.312452 3.752855 3.746936 19 H 3.455371 2.776974 2.520713 3.465291 3.975647 20 H 2.779343 3.447475 3.703922 3.978495 3.467256 21 H 5.638672 5.637209 4.854184 4.762595 4.758249 22 O 3.949273 4.376470 3.861396 3.563545 3.072520 23 O 4.379797 3.950987 2.941851 3.075248 3.558256 6 7 8 9 10 6 C 0.000000 7 H 2.128193 0.000000 8 H 3.320865 2.900915 0.000000 9 H 3.815232 4.218867 2.505586 0.000000 10 H 3.377982 4.534542 4.288360 2.458336 0.000000 11 H 2.145562 3.862051 4.920268 4.269337 2.490779 12 H 1.088889 2.586791 4.207045 4.891423 4.269508 13 H 2.156102 1.746994 2.343221 4.215510 4.925117 14 H 3.284890 2.279385 1.746591 2.584120 3.871627 15 C 3.935892 5.826980 5.000544 4.322320 3.840246 16 C 3.012740 4.282922 2.799583 2.708592 3.430890 17 C 2.299864 3.895496 3.324279 3.755053 3.901872 18 H 4.302789 6.292633 5.718891 4.664211 3.622411 19 H 3.701906 4.504475 2.334160 2.637703 4.079386 20 H 2.519170 3.760704 3.421861 4.487177 4.835618 21 H 4.846095 6.679470 5.643907 5.135690 4.897175 22 O 2.932862 4.900357 4.637404 4.548458 4.020491 23 O 3.854663 5.407808 4.023197 3.080995 3.231125 11 12 13 14 15 11 H 0.000000 12 H 2.458785 0.000000 13 H 4.289920 2.503851 0.000000 14 H 4.549423 4.227089 2.892930 0.000000 15 C 3.831090 4.309857 5.012259 5.830780 0.000000 16 C 3.897487 3.750639 3.342626 3.895341 2.246202 17 C 3.428034 2.701009 2.811068 4.279313 2.246388 18 H 3.610720 4.649751 5.727818 6.300347 1.093783 19 H 4.830753 4.485411 3.444133 3.754259 3.163619 20 H 4.081997 2.636478 2.345754 4.497020 3.162965 21 H 4.888821 5.123848 5.657447 6.680743 1.104000 22 O 3.226450 3.067864 4.030557 5.409041 1.420884 23 O 4.010874 4.539375 4.653141 4.904633 1.420535 16 17 18 19 20 16 C 0.000000 17 C 1.383635 0.000000 18 H 3.092433 3.092166 0.000000 19 H 1.081312 2.213095 4.049242 0.000000 20 H 2.212072 1.081451 4.048636 2.693011 0.000000 21 H 2.861017 2.861781 1.808018 3.561117 3.560407 22 O 2.260702 1.394155 2.064450 3.258915 2.110221 23 O 1.394000 2.260450 2.064688 2.110358 3.257792 21 22 23 21 H 0.000000 22 O 2.072499 0.000000 23 O 2.071714 2.288721 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082909 0.782655 -0.705321 2 6 0 2.082334 -0.774776 -0.713053 3 6 0 1.109655 -1.367306 0.285170 4 6 0 0.820065 -0.708819 1.465956 5 6 0 0.815061 0.702999 1.468060 6 6 0 1.100462 1.366239 0.288752 7 1 0 3.087027 1.141893 -0.440928 8 1 0 1.874834 -1.162753 -1.719404 9 1 0 0.973742 -2.446502 0.234562 10 1 0 0.379911 -1.251115 2.298982 11 1 0 0.370265 1.239644 2.302262 12 1 0 0.959167 2.444894 0.241633 13 1 0 1.887142 1.180417 -1.710093 14 1 0 3.089247 -1.137370 -0.464359 15 6 0 -2.589717 -0.000362 0.209863 16 6 0 -0.757176 -0.692336 -0.889404 17 6 0 -0.756338 0.691298 -0.888584 18 1 0 -2.860001 0.000070 1.269725 19 1 0 -0.451851 -1.347603 -1.693542 20 1 0 -0.452750 1.345407 -1.694506 21 1 0 -3.493965 -0.000719 -0.423502 22 8 0 -1.800245 1.144122 -0.083056 23 8 0 -1.800542 -1.144599 -0.083129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9524041 0.9972672 0.9259228 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8381954691 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\endo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003628 0.001362 0.001407 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490576054 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035186 -0.000065248 -0.000005821 2 6 -0.000030411 0.000076111 -0.000000562 3 6 0.000107856 -0.000114388 0.000095345 4 6 0.000012205 -0.000070889 -0.000155701 5 6 0.000100703 0.000096308 -0.000079154 6 6 -0.000037732 0.000066650 0.000131078 7 1 -0.000010098 -0.000006909 -0.000044211 8 1 -0.000016864 0.000017345 -0.000019260 9 1 0.000024623 0.000006350 0.000060265 10 1 -0.000015421 -0.000004830 0.000015669 11 1 -0.000008894 0.000006593 0.000008151 12 1 0.000038771 -0.000007369 0.000031606 13 1 0.000021768 -0.000021160 -0.000018030 14 1 -0.000006658 0.000006301 -0.000001897 15 6 -0.000300717 -0.000181569 -0.001236596 16 6 0.001015568 -0.000357918 0.000420866 17 6 0.000778938 0.000342098 0.000264800 18 1 -0.000237702 0.000047667 -0.000129559 19 1 -0.000041279 0.000000818 0.000035253 20 1 -0.000106137 -0.000015676 0.000079078 21 1 0.000609860 -0.000047644 0.000275708 22 8 -0.000754489 0.000249138 0.000131744 23 8 -0.001108703 -0.000021779 0.000141228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236596 RMS 0.000303697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001005424 RMS 0.000153461 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00023 0.00189 0.00400 0.00454 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02370 0.02528 0.02834 0.03217 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09535 0.10114 0.10658 0.10960 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18600 0.18980 Eigenvalues --- 0.23120 0.25514 0.25772 0.25890 0.28657 Eigenvalues --- 0.29147 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31961 0.32746 0.33963 0.35268 0.35270 Eigenvalues --- 0.35972 0.36064 0.37264 0.38793 0.39083 Eigenvalues --- 0.41525 0.41588 0.43837 Eigenvectors required to have negative eigenvalues: R16 R10 D75 D73 D82 1 -0.56277 -0.56094 0.17450 -0.17443 -0.15682 D79 R21 D47 D28 D10 1 0.15616 0.12390 -0.11780 0.11752 0.11216 RFO step: Lambda0=6.246753646D-07 Lambda=-2.44994143D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856752 RMS(Int)= 0.00004881 Iteration 2 RMS(Cart)= 0.00005663 RMS(Int)= 0.00001706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94315 0.00001 0.00000 0.00039 0.00038 2.94353 R2 2.86214 0.00002 0.00000 -0.00054 -0.00054 2.86160 R3 2.07630 0.00000 0.00000 0.00011 0.00011 2.07641 R4 2.07535 0.00003 0.00000 0.00032 0.00032 2.07568 R5 2.86195 0.00002 0.00000 0.00099 0.00098 2.86293 R6 2.07554 0.00002 0.00000 -0.00012 -0.00012 2.07542 R7 2.07629 0.00001 0.00000 -0.00012 -0.00012 2.07616 R8 2.61283 -0.00014 0.00000 0.00108 0.00109 2.61392 R9 2.05772 0.00001 0.00000 0.00009 0.00009 2.05781 R10 4.35879 -0.00004 0.00000 -0.02461 -0.02462 4.33417 R11 2.66797 -0.00015 0.00000 -0.00078 -0.00076 2.66721 R12 2.05429 0.00000 0.00000 -0.00005 -0.00005 2.05424 R13 2.61309 -0.00008 0.00000 -0.00088 -0.00087 2.61222 R14 2.05427 0.00000 0.00000 0.00008 0.00008 2.05435 R15 2.05770 0.00001 0.00000 0.00003 0.00003 2.05774 R16 4.34611 -0.00002 0.00000 0.01775 0.01775 4.36386 R17 2.06695 -0.00019 0.00000 -0.00046 -0.00046 2.06649 R18 2.08626 0.00033 0.00000 0.00101 0.00101 2.08727 R19 2.68508 -0.00027 0.00000 0.00011 0.00011 2.68519 R20 2.68442 -0.00005 0.00000 -0.00076 -0.00076 2.68366 R21 2.61469 -0.00032 0.00000 -0.00044 -0.00045 2.61424 R22 2.04338 -0.00001 0.00000 0.00049 0.00049 2.04387 R23 2.63428 -0.00101 0.00000 -0.00059 -0.00059 2.63369 R24 2.04365 -0.00002 0.00000 -0.00045 -0.00045 2.04320 R25 2.63457 -0.00085 0.00000 -0.00509 -0.00509 2.62948 A1 1.96961 -0.00006 0.00000 -0.00049 -0.00056 1.96905 A2 1.90550 0.00002 0.00000 -0.00021 -0.00019 1.90531 A3 1.93646 0.00003 0.00000 0.00052 0.00054 1.93701 A4 1.88482 0.00003 0.00000 0.00203 0.00205 1.88687 A5 1.92336 0.00001 0.00000 -0.00084 -0.00082 1.92254 A6 1.83863 -0.00002 0.00000 -0.00100 -0.00101 1.83762 A7 1.96948 -0.00004 0.00000 -0.00019 -0.00026 1.96921 A8 1.93677 0.00002 0.00000 -0.00034 -0.00032 1.93645 A9 1.90556 0.00001 0.00000 0.00023 0.00026 1.90582 A10 1.92238 0.00001 0.00000 0.00067 0.00070 1.92307 A11 1.88628 0.00002 0.00000 -0.00128 -0.00125 1.88503 A12 1.83792 -0.00001 0.00000 0.00095 0.00093 1.83885 A13 2.10723 0.00005 0.00000 -0.00347 -0.00354 2.10370 A14 2.02338 -0.00002 0.00000 -0.00011 -0.00011 2.02327 A15 1.64053 0.00005 0.00000 0.00691 0.00691 1.64744 A16 2.07779 -0.00003 0.00000 -0.00115 -0.00116 2.07663 A17 1.69714 -0.00005 0.00000 0.00542 0.00544 1.70257 A18 1.73689 0.00001 0.00000 -0.00090 -0.00090 1.73600 A19 2.06947 0.00002 0.00000 -0.00156 -0.00157 2.06790 A20 2.09629 0.00000 0.00000 0.00097 0.00098 2.09727 A21 2.09010 -0.00002 0.00000 0.00045 0.00045 2.09055 A22 2.06875 -0.00001 0.00000 0.00118 0.00117 2.06992 A23 2.09007 0.00000 0.00000 -0.00004 -0.00004 2.09003 A24 2.09686 0.00002 0.00000 -0.00058 -0.00058 2.09628 A25 2.10461 0.00006 0.00000 0.00359 0.00355 2.10816 A26 2.02357 -0.00003 0.00000 0.00052 0.00052 2.02408 A27 1.64550 0.00004 0.00000 -0.00538 -0.00538 1.64012 A28 2.07745 -0.00002 0.00000 0.00001 0.00000 2.07745 A29 1.70035 -0.00007 0.00000 -0.00501 -0.00500 1.69535 A30 1.73534 0.00001 0.00000 0.00065 0.00065 1.73599 A31 1.93212 -0.00020 0.00000 -0.00239 -0.00239 1.92973 A32 1.91425 -0.00024 0.00000 -0.00331 -0.00331 1.91094 A33 1.91501 -0.00031 0.00000 -0.00200 -0.00201 1.91301 A34 1.91461 0.00033 0.00000 0.00360 0.00359 1.91820 A35 1.91393 0.00040 0.00000 0.00421 0.00421 1.91814 A36 1.87299 0.00003 0.00000 -0.00002 -0.00003 1.87295 A37 1.86694 0.00000 0.00000 0.00518 0.00516 1.87210 A38 1.54363 0.00002 0.00000 0.00718 0.00721 1.55083 A39 1.78882 -0.00026 0.00000 -0.00243 -0.00242 1.78641 A40 2.22215 -0.00001 0.00000 -0.00422 -0.00426 2.21789 A41 1.90133 0.00018 0.00000 -0.00061 -0.00062 1.90071 A42 2.03182 -0.00007 0.00000 -0.00094 -0.00096 2.03086 A43 1.86948 0.00003 0.00000 -0.00493 -0.00495 1.86453 A44 1.54814 -0.00002 0.00000 -0.00826 -0.00823 1.53991 A45 1.78588 -0.00022 0.00000 -0.00039 -0.00037 1.78551 A46 2.22003 0.00003 0.00000 0.00374 0.00368 2.22370 A47 1.90148 0.00010 0.00000 0.00131 0.00129 1.90277 A48 2.03122 -0.00003 0.00000 0.00266 0.00263 2.03384 A49 1.84785 -0.00019 0.00000 -0.00105 -0.00106 1.84680 A50 1.84811 -0.00023 0.00000 -0.00053 -0.00054 1.84757 D1 -0.01023 0.00001 0.00000 0.02402 0.02401 0.01378 D2 2.15692 0.00000 0.00000 0.02450 0.02449 2.18140 D3 -2.10810 0.00000 0.00000 0.02559 0.02559 -2.08251 D4 2.08583 0.00002 0.00000 0.02612 0.02612 2.11194 D5 -2.03021 0.00001 0.00000 0.02660 0.02659 -2.00363 D6 -0.01204 0.00001 0.00000 0.02769 0.02769 0.01565 D7 -2.17853 0.00002 0.00000 0.02508 0.02509 -2.15344 D8 -0.01139 0.00001 0.00000 0.02556 0.02556 0.01418 D9 2.00679 0.00001 0.00000 0.02665 0.02667 2.03345 D10 0.55780 -0.00002 0.00000 -0.01860 -0.01861 0.53919 D11 -3.00063 0.00000 0.00000 -0.00813 -0.00812 -3.00875 D12 -1.20898 0.00002 0.00000 -0.01007 -0.01006 -1.21904 D13 -1.55009 -0.00003 0.00000 -0.01942 -0.01942 -1.56952 D14 1.17466 0.00000 0.00000 -0.00895 -0.00894 1.16572 D15 2.96632 0.00002 0.00000 -0.01089 -0.01087 2.95544 D16 2.73327 -0.00003 0.00000 -0.01892 -0.01893 2.71434 D17 -0.82516 0.00000 0.00000 -0.00844 -0.00845 -0.83360 D18 0.96650 0.00002 0.00000 -0.01039 -0.01038 0.95612 D19 -0.54148 0.00000 0.00000 -0.02084 -0.02084 -0.56232 D20 3.00975 0.00001 0.00000 -0.00831 -0.00832 3.00143 D21 1.21893 -0.00002 0.00000 -0.01083 -0.01085 1.20809 D22 -2.71651 0.00001 0.00000 -0.02077 -0.02076 -2.73727 D23 0.83472 0.00001 0.00000 -0.00824 -0.00823 0.82649 D24 -0.95610 -0.00002 0.00000 -0.01076 -0.01076 -0.96686 D25 1.56741 0.00001 0.00000 -0.02154 -0.02154 1.54587 D26 -1.16454 0.00001 0.00000 -0.00901 -0.00902 -1.17356 D27 -2.95536 -0.00002 0.00000 -0.01153 -0.01154 -2.96690 D28 0.57758 0.00001 0.00000 0.00891 0.00889 0.58647 D29 -2.81358 0.00002 0.00000 0.00835 0.00834 -2.80525 D30 -2.98616 0.00001 0.00000 -0.00379 -0.00379 -2.98996 D31 -0.09414 0.00001 0.00000 -0.00435 -0.00435 -0.09849 D32 -1.15111 -0.00003 0.00000 -0.00187 -0.00187 -1.15298 D33 1.74091 -0.00002 0.00000 -0.00243 -0.00242 1.73849 D34 -1.12480 -0.00002 0.00000 -0.00599 -0.00600 -1.13080 D35 1.12215 -0.00003 0.00000 -0.00674 -0.00672 1.11542 D36 -3.12370 -0.00011 0.00000 -0.00623 -0.00623 -3.12992 D37 0.99908 0.00003 0.00000 -0.00733 -0.00734 0.99173 D38 -3.03716 0.00003 0.00000 -0.00809 -0.00807 -3.04523 D39 -0.99982 -0.00006 0.00000 -0.00757 -0.00757 -1.00739 D40 3.11389 -0.00001 0.00000 -0.00728 -0.00730 3.10659 D41 -0.92235 -0.00001 0.00000 -0.00804 -0.00802 -0.93036 D42 1.11499 -0.00010 0.00000 -0.00752 -0.00752 1.10747 D43 -0.00030 -0.00001 0.00000 -0.00203 -0.00203 -0.00233 D44 2.89195 0.00000 0.00000 0.00038 0.00039 2.89234 D45 -2.89323 -0.00002 0.00000 -0.00155 -0.00155 -2.89478 D46 -0.00098 -0.00001 0.00000 0.00086 0.00086 -0.00012 D47 -0.58246 0.00001 0.00000 0.00640 0.00642 -0.57604 D48 2.98860 -0.00002 0.00000 -0.00454 -0.00453 2.98406 D49 1.15351 0.00002 0.00000 -0.00225 -0.00226 1.15126 D50 2.80947 0.00000 0.00000 0.00391 0.00392 2.81339 D51 0.09734 -0.00003 0.00000 -0.00704 -0.00703 0.09031 D52 -1.73774 0.00001 0.00000 -0.00474 -0.00476 -1.74249 D53 1.12926 0.00005 0.00000 -0.00575 -0.00574 1.12352 D54 -1.11765 0.00002 0.00000 -0.00557 -0.00558 -1.12323 D55 3.12801 0.00007 0.00000 -0.00634 -0.00635 3.12166 D56 -0.99344 -0.00001 0.00000 -0.00752 -0.00750 -1.00094 D57 3.04284 -0.00004 0.00000 -0.00733 -0.00734 3.03550 D58 1.00531 0.00002 0.00000 -0.00810 -0.00810 0.99721 D59 -3.10838 0.00003 0.00000 -0.00632 -0.00631 -3.11469 D60 0.92790 0.00000 0.00000 -0.00613 -0.00615 0.92175 D61 -1.10963 0.00006 0.00000 -0.00691 -0.00691 -1.11654 D62 2.37591 -0.00020 0.00000 0.00136 0.00136 2.37727 D63 -1.78163 -0.00038 0.00000 -0.00143 -0.00143 -1.78306 D64 0.29660 0.00030 0.00000 0.00561 0.00561 0.30221 D65 -2.37622 0.00014 0.00000 0.00566 0.00566 -2.37057 D66 1.78126 0.00032 0.00000 0.00721 0.00721 1.78847 D67 -0.29740 -0.00031 0.00000 0.00056 0.00056 -0.29683 D68 -0.00338 -0.00001 0.00000 0.00873 0.00873 0.00535 D69 1.77278 0.00001 0.00000 -0.00472 -0.00474 1.76804 D70 -1.92301 0.00019 0.00000 0.01093 0.01094 -1.91208 D71 -1.77237 -0.00002 0.00000 -0.00328 -0.00325 -1.77562 D72 0.00380 -0.00001 0.00000 -0.01673 -0.01672 -0.01292 D73 2.59119 0.00017 0.00000 -0.00107 -0.00104 2.59014 D74 1.91835 -0.00023 0.00000 0.00813 0.00814 1.92649 D75 -2.58866 -0.00021 0.00000 -0.00532 -0.00534 -2.59400 D76 -0.00128 -0.00003 0.00000 0.01033 0.01034 0.00907 D77 2.15908 0.00015 0.00000 -0.00210 -0.00211 2.15697 D78 0.18544 0.00021 0.00000 -0.00656 -0.00655 0.17889 D79 -2.47424 0.00002 0.00000 0.00463 0.00465 -2.46959 D80 -2.15854 -0.00014 0.00000 -0.00446 -0.00444 -2.16298 D81 -0.18337 -0.00018 0.00000 -0.00968 -0.00969 -0.19305 D82 2.47129 0.00000 0.00000 0.00451 0.00451 2.47579 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.041653 0.001800 NO RMS Displacement 0.008567 0.001200 NO Predicted change in Energy=-1.210165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114851 -0.778336 -0.610617 2 6 0 -2.116020 0.779305 -0.605415 3 6 0 -1.102065 1.364615 0.356107 4 6 0 -0.783478 0.704544 1.529189 5 6 0 -0.788388 -0.706874 1.530006 6 6 0 -1.113732 -1.368089 0.360484 7 1 0 -3.114299 -1.140755 -0.332965 8 1 0 -1.952095 1.175500 -1.616523 9 1 0 -0.963405 2.443405 0.303308 10 1 0 -0.315888 1.243300 2.349431 11 1 0 -0.324293 -1.247463 2.351099 12 1 0 -0.977191 -2.447127 0.308012 13 1 0 -1.936016 -1.168142 -1.621831 14 1 0 -3.111228 1.138805 -0.309827 15 6 0 2.579398 0.004817 0.172682 16 6 0 0.713965 0.690377 -0.871812 17 6 0 0.719837 -0.693004 -0.870351 18 1 0 2.876721 0.008381 1.225019 19 1 0 0.386818 1.340199 -1.672127 20 1 0 0.389527 -1.352085 -1.661256 21 1 0 3.469093 0.002139 -0.481865 22 8 0 1.781620 -1.141167 -0.090652 23 8 0 1.781390 1.147227 -0.100932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557650 0.000000 3 C 2.559791 1.514998 0.000000 4 C 2.924083 2.517497 1.383225 0.000000 5 C 2.519301 2.920848 2.401561 1.411427 0.000000 6 C 1.514294 2.559071 2.732732 2.402238 1.382330 7 H 1.098788 2.181151 3.286455 3.507916 3.011441 8 H 2.203590 1.098263 2.156290 3.388653 3.846841 9 H 3.541285 2.218902 1.088945 2.135134 3.385214 10 H 4.010632 3.490971 2.146190 1.087058 2.167463 11 H 3.492555 4.007374 3.377554 2.167191 1.087113 12 H 2.218786 3.541347 3.814090 3.385532 2.134806 13 H 1.098401 2.204099 3.320026 3.842424 3.385837 14 H 2.181438 1.098659 2.128661 2.998164 3.491003 15 C 4.823159 4.822055 3.928849 3.693056 3.700109 16 C 3.198053 2.843887 2.293544 2.829725 3.158813 17 C 2.847842 3.206240 3.009538 3.157671 2.834898 18 H 5.376270 5.373293 4.292448 3.738210 3.746682 19 H 3.445772 2.777891 2.516169 3.467287 3.978099 20 H 2.775777 3.454764 3.697980 3.972985 3.462359 21 H 5.639694 5.640278 4.842935 4.756266 4.761981 22 O 3.947720 4.375476 3.846319 3.551093 3.069215 23 O 4.375873 3.947110 2.927533 3.071125 3.563903 6 7 8 9 10 6 C 0.000000 7 H 2.129512 0.000000 8 H 3.328851 2.891933 0.000000 9 H 3.814886 4.228166 2.504164 0.000000 10 H 3.378139 4.550833 4.290753 2.458892 0.000000 11 H 2.144834 3.872947 4.925699 4.269007 2.490778 12 H 1.088907 2.585476 4.216360 4.890553 4.268954 13 H 2.155389 1.746504 2.343703 4.206590 4.920446 14 H 3.274726 2.279680 1.747109 2.586708 3.859598 15 C 3.944534 5.829768 5.010606 4.302932 3.828152 16 C 3.016009 4.277734 2.810305 2.695845 3.426766 17 C 2.309257 3.897418 3.344742 3.748045 3.897306 18 H 4.308805 6.296042 5.723110 4.639554 3.603065 19 H 3.703780 4.495143 2.345365 2.634864 4.083640 20 H 2.519420 3.753107 3.445849 4.482820 4.829001 21 H 4.856888 6.683519 5.661581 5.120870 4.887003 22 O 2.939060 4.901911 4.651435 4.532055 4.004900 23 O 3.862829 5.408925 4.029482 3.062252 3.226776 11 12 13 14 15 11 H 0.000000 12 H 2.457575 0.000000 13 H 4.288136 2.505881 0.000000 14 H 4.532307 4.218382 2.902496 0.000000 15 C 3.839938 4.321998 4.998507 5.822539 0.000000 16 C 3.901328 3.754454 3.322502 3.892174 2.245173 17 C 3.431526 2.710238 2.800720 4.283313 2.243399 18 H 3.618244 4.660800 5.714122 6.284039 1.093539 19 H 4.836116 4.486124 3.419044 3.759355 3.161324 20 H 4.076700 2.635347 2.333139 4.504018 3.162285 21 H 4.896628 5.137339 5.646616 6.679987 1.104535 22 O 3.226192 3.078230 4.020702 5.402432 1.420942 23 O 4.022548 4.549327 4.636072 4.897083 1.420134 16 17 18 19 20 16 C 0.000000 17 C 1.383395 0.000000 18 H 3.088581 3.087825 0.000000 19 H 1.081572 2.210806 4.045591 0.000000 20 H 2.213625 1.081214 4.045688 2.692307 0.000000 21 H 2.866437 2.862263 1.806765 3.564764 3.564914 22 O 2.259348 1.391460 2.061965 3.256334 2.109314 23 O 1.393687 2.259502 2.062732 2.109673 3.258597 21 22 23 21 H 0.000000 22 O 2.075515 0.000000 23 O 2.074772 2.288417 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083429 0.769706 -0.715594 2 6 0 2.081217 -0.787876 -0.701127 3 6 0 1.094282 -1.365024 0.292893 4 6 0 0.811387 -0.697265 1.470765 5 6 0 0.819519 0.714117 1.463011 6 6 0 1.112267 1.367622 0.280613 7 1 0 3.091336 1.131318 -0.469233 8 1 0 1.887105 -1.189630 -1.704668 9 1 0 0.951702 -2.443765 0.250582 10 1 0 0.366589 -1.230028 2.307433 11 1 0 0.380687 1.260674 2.293984 12 1 0 0.976707 2.446660 0.225683 13 1 0 1.876193 1.153971 -1.723501 14 1 0 3.083770 -1.148052 -0.432404 15 6 0 -2.587862 0.002645 0.208269 16 6 0 -0.755101 -0.693618 -0.885810 17 6 0 -0.757792 0.689758 -0.892439 18 1 0 -2.854512 0.006018 1.268793 19 1 0 -0.452804 -1.348948 -1.691388 20 1 0 -0.449091 1.343351 -1.696519 21 1 0 -3.496178 0.003630 -0.420188 22 8 0 -1.795469 1.145105 -0.084945 23 8 0 -1.800727 -1.143303 -0.081563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531717 0.9986024 0.9270741 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0917402163 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\endo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003544 0.000178 0.001402 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490581419 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125755 0.000031348 -0.000013116 2 6 0.000158563 0.000035980 -0.000011325 3 6 -0.000168878 -0.000059930 0.000156058 4 6 0.000056126 0.000061320 -0.000136021 5 6 -0.000063344 0.000024592 0.000144433 6 6 0.000182917 -0.000094335 -0.000140532 7 1 0.000021173 -0.000008380 0.000006548 8 1 0.000006680 -0.000001918 -0.000009158 9 1 0.000052232 -0.000011191 -0.000025580 10 1 0.000050851 -0.000009685 -0.000024741 11 1 -0.000008929 -0.000004200 -0.000001585 12 1 -0.000075223 -0.000015523 0.000051295 13 1 -0.000000189 0.000009799 0.000012943 14 1 -0.000013000 0.000000264 -0.000006852 15 6 0.000125106 -0.000105057 0.000168963 16 6 0.000342599 0.000024786 -0.000375900 17 6 -0.000625531 0.000042343 0.000066028 18 1 0.000029519 0.000050462 0.000034543 19 1 -0.000067869 0.000018861 0.000054396 20 1 0.000038481 0.000035833 -0.000074727 21 1 -0.000042088 -0.000037411 -0.000032331 22 8 0.000441067 0.000042779 0.000046440 23 8 -0.000314508 -0.000030737 0.000110222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625531 RMS 0.000136052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402266 RMS 0.000051084 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00004 0.00266 0.00395 0.00476 Eigenvalues --- 0.01344 0.01443 0.01500 0.01602 0.02304 Eigenvalues --- 0.02374 0.02528 0.02836 0.03216 0.03510 Eigenvalues --- 0.03609 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05189 0.05473 0.07200 0.07203 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09195 0.09444 Eigenvalues --- 0.09545 0.10141 0.10659 0.10959 0.11803 Eigenvalues --- 0.11868 0.12634 0.14564 0.18599 0.18980 Eigenvalues --- 0.23118 0.25515 0.25783 0.25892 0.28657 Eigenvalues --- 0.29171 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31966 0.32750 0.33967 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37295 0.38793 0.39089 Eigenvalues --- 0.41529 0.41592 0.43837 Eigenvectors required to have negative eigenvalues: R16 R10 D75 D73 D82 1 -0.56274 -0.56092 0.17489 -0.17419 -0.15630 D79 R21 D47 D28 D10 1 0.15626 0.12383 -0.11813 0.11716 0.11217 RFO step: Lambda0=2.191073364D-11 Lambda=-1.38374399D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01630163 RMS(Int)= 0.00017045 Iteration 2 RMS(Cart)= 0.00021078 RMS(Int)= 0.00004845 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94353 0.00003 0.00000 0.00000 0.00006 2.94359 R2 2.86160 0.00006 0.00000 0.00106 0.00109 2.86269 R3 2.07641 -0.00001 0.00000 -0.00046 -0.00046 2.07595 R4 2.07568 -0.00002 0.00000 0.00039 0.00039 2.07606 R5 2.86293 -0.00006 0.00000 -0.00117 -0.00115 2.86178 R6 2.07542 0.00001 0.00000 -0.00046 -0.00046 2.07495 R7 2.07616 0.00001 0.00000 0.00047 0.00047 2.07663 R8 2.61392 -0.00010 0.00000 -0.00219 -0.00221 2.61171 R9 2.05781 0.00000 0.00000 -0.00029 -0.00029 2.05752 R10 4.33417 -0.00005 0.00000 0.02312 0.02311 4.35728 R11 2.66721 0.00001 0.00000 0.00010 0.00006 2.66727 R12 2.05424 0.00000 0.00000 0.00018 0.00018 2.05443 R13 2.61222 0.00009 0.00000 0.00217 0.00215 2.61437 R14 2.05435 0.00000 0.00000 -0.00021 -0.00021 2.05414 R15 2.05774 0.00000 0.00000 0.00028 0.00028 2.05801 R16 4.36386 -0.00001 0.00000 -0.02435 -0.02436 4.33950 R17 2.06649 0.00004 0.00000 0.00028 0.00028 2.06676 R18 2.08727 -0.00001 0.00000 -0.00015 -0.00015 2.08712 R19 2.68519 -0.00004 0.00000 -0.00174 -0.00175 2.68344 R20 2.68366 0.00012 0.00000 0.00207 0.00207 2.68574 R21 2.61424 -0.00005 0.00000 -0.00015 -0.00017 2.61407 R22 2.04387 -0.00001 0.00000 -0.00065 -0.00065 2.04322 R23 2.63369 -0.00006 0.00000 -0.00257 -0.00257 2.63112 R24 2.04320 0.00002 0.00000 0.00063 0.00063 2.04383 R25 2.62948 0.00040 0.00000 0.00487 0.00487 2.63435 A1 1.96905 -0.00002 0.00000 -0.00093 -0.00114 1.96791 A2 1.90531 0.00002 0.00000 0.00119 0.00126 1.90656 A3 1.93701 0.00000 0.00000 0.00002 0.00007 1.93708 A4 1.88687 0.00000 0.00000 0.00293 0.00299 1.88986 A5 1.92254 0.00000 0.00000 -0.00252 -0.00245 1.92009 A6 1.83762 0.00000 0.00000 -0.00052 -0.00055 1.83707 A7 1.96921 0.00002 0.00000 0.00071 0.00050 1.96972 A8 1.93645 -0.00001 0.00000 -0.00008 -0.00002 1.93642 A9 1.90582 -0.00001 0.00000 -0.00104 -0.00097 1.90485 A10 1.92307 0.00000 0.00000 0.00256 0.00262 1.92570 A11 1.88503 -0.00001 0.00000 -0.00283 -0.00277 1.88226 A12 1.83885 0.00000 0.00000 0.00053 0.00050 1.83935 A13 2.10370 0.00003 0.00000 -0.00240 -0.00246 2.10124 A14 2.02327 0.00000 0.00000 0.00293 0.00301 2.02627 A15 1.64744 -0.00001 0.00000 0.00284 0.00277 1.65021 A16 2.07663 -0.00001 0.00000 0.00180 0.00177 2.07841 A17 1.70257 -0.00001 0.00000 -0.00372 -0.00367 1.69890 A18 1.73600 -0.00003 0.00000 -0.00468 -0.00466 1.73134 A19 2.06790 0.00004 0.00000 0.00095 0.00090 2.06880 A20 2.09727 -0.00002 0.00000 0.00055 0.00057 2.09784 A21 2.09055 -0.00002 0.00000 -0.00044 -0.00042 2.09013 A22 2.06992 -0.00003 0.00000 -0.00096 -0.00102 2.06891 A23 2.09003 0.00002 0.00000 0.00034 0.00035 2.09039 A24 2.09628 0.00000 0.00000 -0.00091 -0.00089 2.09539 A25 2.10816 -0.00002 0.00000 0.00262 0.00256 2.11072 A26 2.02408 0.00002 0.00000 -0.00276 -0.00268 2.02140 A27 1.64012 -0.00001 0.00000 -0.00279 -0.00287 1.63725 A28 2.07745 -0.00001 0.00000 -0.00201 -0.00204 2.07542 A29 1.69535 -0.00002 0.00000 0.00285 0.00290 1.69825 A30 1.73599 0.00006 0.00000 0.00534 0.00536 1.74135 A31 1.92973 0.00002 0.00000 0.00039 0.00039 1.93012 A32 1.91094 0.00007 0.00000 0.00276 0.00276 1.91370 A33 1.91301 0.00003 0.00000 -0.00154 -0.00154 1.91147 A34 1.91820 -0.00002 0.00000 -0.00076 -0.00075 1.91745 A35 1.91814 0.00000 0.00000 -0.00049 -0.00049 1.91765 A36 1.87295 -0.00009 0.00000 -0.00038 -0.00039 1.87257 A37 1.87210 -0.00001 0.00000 -0.00650 -0.00657 1.86553 A38 1.55083 -0.00001 0.00000 -0.00482 -0.00475 1.54608 A39 1.78641 -0.00010 0.00000 -0.00999 -0.00995 1.77646 A40 2.21789 0.00003 0.00000 0.00562 0.00549 2.22338 A41 1.90071 0.00002 0.00000 0.00326 0.00325 1.90396 A42 2.03086 0.00001 0.00000 0.00249 0.00238 2.03324 A43 1.86453 0.00003 0.00000 0.00657 0.00649 1.87102 A44 1.53991 0.00004 0.00000 0.00614 0.00621 1.54611 A45 1.78551 0.00004 0.00000 0.00795 0.00798 1.79349 A46 2.22370 -0.00003 0.00000 -0.00475 -0.00489 2.21882 A47 1.90277 -0.00008 0.00000 -0.00360 -0.00360 1.89917 A48 2.03384 0.00006 0.00000 -0.00235 -0.00246 2.03139 A49 1.84680 0.00004 0.00000 0.00239 0.00238 1.84917 A50 1.84757 0.00012 0.00000 -0.00026 -0.00026 1.84731 D1 0.01378 -0.00002 0.00000 0.03577 0.03576 0.04955 D2 2.18140 -0.00001 0.00000 0.03961 0.03959 2.22099 D3 -2.08251 -0.00001 0.00000 0.03959 0.03960 -2.04291 D4 2.11194 -0.00002 0.00000 0.03968 0.03967 2.15161 D5 -2.00363 -0.00001 0.00000 0.04352 0.04349 -1.96013 D6 0.01565 -0.00001 0.00000 0.04350 0.04350 0.05916 D7 -2.15344 -0.00001 0.00000 0.03977 0.03979 -2.11365 D8 0.01418 0.00001 0.00000 0.04361 0.04361 0.05779 D9 2.03345 0.00000 0.00000 0.04359 0.04362 2.07708 D10 0.53919 0.00000 0.00000 -0.02502 -0.02501 0.51418 D11 -3.00875 -0.00002 0.00000 -0.03121 -0.03120 -3.03995 D12 -1.21904 0.00004 0.00000 -0.02713 -0.02711 -1.24615 D13 -1.56952 -0.00001 0.00000 -0.02793 -0.02792 -1.59743 D14 1.16572 -0.00003 0.00000 -0.03412 -0.03410 1.13162 D15 2.95544 0.00003 0.00000 -0.03004 -0.03002 2.92542 D16 2.71434 -0.00001 0.00000 -0.02760 -0.02762 2.68673 D17 -0.83360 -0.00003 0.00000 -0.03379 -0.03380 -0.86740 D18 0.95612 0.00003 0.00000 -0.02971 -0.02972 0.92640 D19 -0.56232 0.00003 0.00000 -0.02432 -0.02432 -0.58664 D20 3.00143 -0.00001 0.00000 -0.03066 -0.03067 2.97076 D21 1.20809 0.00002 0.00000 -0.02741 -0.02742 1.18067 D22 -2.73727 0.00002 0.00000 -0.02669 -0.02667 -2.76395 D23 0.82649 -0.00003 0.00000 -0.03304 -0.03303 0.79346 D24 -0.96686 0.00001 0.00000 -0.02979 -0.02978 -0.99664 D25 1.54587 0.00002 0.00000 -0.02710 -0.02711 1.51876 D26 -1.17356 -0.00003 0.00000 -0.03345 -0.03347 -1.20702 D27 -2.96690 0.00001 0.00000 -0.03019 -0.03021 -2.99712 D28 0.58647 -0.00004 0.00000 -0.00450 -0.00454 0.58193 D29 -2.80525 -0.00004 0.00000 0.00018 0.00014 -2.80511 D30 -2.98996 0.00001 0.00000 0.00226 0.00226 -2.98770 D31 -0.09849 0.00001 0.00000 0.00694 0.00693 -0.09155 D32 -1.15298 -0.00003 0.00000 -0.00500 -0.00497 -1.15795 D33 1.73849 -0.00003 0.00000 -0.00032 -0.00029 1.73820 D34 -1.13080 -0.00002 0.00000 -0.01141 -0.01127 -1.14207 D35 1.11542 0.00000 0.00000 -0.00870 -0.00863 1.10680 D36 -3.12992 0.00000 0.00000 -0.00815 -0.00809 -3.13802 D37 0.99173 0.00000 0.00000 -0.01393 -0.01386 0.97787 D38 -3.04523 0.00003 0.00000 -0.01121 -0.01122 -3.05644 D39 -1.00739 0.00003 0.00000 -0.01067 -0.01068 -1.01807 D40 3.10659 -0.00002 0.00000 -0.01427 -0.01418 3.09241 D41 -0.93036 0.00000 0.00000 -0.01155 -0.01154 -0.94190 D42 1.10747 0.00001 0.00000 -0.01101 -0.01100 1.09647 D43 -0.00233 0.00004 0.00000 0.01813 0.01813 0.01580 D44 2.89234 0.00002 0.00000 0.01110 0.01110 2.90344 D45 -2.89478 0.00004 0.00000 0.01333 0.01333 -2.88146 D46 -0.00012 0.00001 0.00000 0.00630 0.00630 0.00618 D47 -0.57604 -0.00001 0.00000 -0.00370 -0.00366 -0.57970 D48 2.98406 0.00001 0.00000 0.00280 0.00281 2.98688 D49 1.15126 -0.00005 0.00000 -0.00465 -0.00468 1.14658 D50 2.81339 0.00001 0.00000 0.00317 0.00320 2.81660 D51 0.09031 0.00003 0.00000 0.00967 0.00968 0.09999 D52 -1.74249 -0.00002 0.00000 0.00222 0.00218 -1.74031 D53 1.12352 -0.00002 0.00000 -0.01163 -0.01176 1.11176 D54 -1.12323 -0.00001 0.00000 -0.01013 -0.01020 -1.13343 D55 3.12166 -0.00008 0.00000 -0.00972 -0.00978 3.11188 D56 -1.00094 0.00001 0.00000 -0.01422 -0.01428 -1.01522 D57 3.03550 0.00002 0.00000 -0.01272 -0.01272 3.02278 D58 0.99721 -0.00005 0.00000 -0.01231 -0.01231 0.98490 D59 -3.11469 0.00000 0.00000 -0.01421 -0.01429 -3.12898 D60 0.92175 0.00002 0.00000 -0.01272 -0.01273 0.90902 D61 -1.11654 -0.00005 0.00000 -0.01231 -0.01231 -1.12886 D62 2.37727 -0.00006 0.00000 -0.00624 -0.00625 2.37103 D63 -1.78306 -0.00001 0.00000 -0.00447 -0.00446 -1.78752 D64 0.30221 -0.00008 0.00000 -0.00571 -0.00571 0.29650 D65 -2.37057 -0.00006 0.00000 -0.00050 -0.00050 -2.37107 D66 1.78847 -0.00010 0.00000 0.00032 0.00031 1.78878 D67 -0.29683 -0.00002 0.00000 0.00173 0.00172 -0.29511 D68 0.00535 0.00001 0.00000 0.01650 0.01650 0.02184 D69 1.76804 0.00007 0.00000 0.02805 0.02798 1.79602 D70 -1.91208 -0.00001 0.00000 0.00586 0.00585 -1.90623 D71 -1.77562 0.00003 0.00000 0.02573 0.02580 -1.74982 D72 -0.01292 0.00008 0.00000 0.03728 0.03728 0.02436 D73 2.59014 0.00000 0.00000 0.01509 0.01515 2.60530 D74 1.92649 -0.00010 0.00000 0.00338 0.00339 1.92988 D75 -2.59400 -0.00004 0.00000 0.01493 0.01488 -2.57913 D76 0.00907 -0.00012 0.00000 -0.00726 -0.00726 0.00181 D77 2.15697 0.00004 0.00000 -0.00745 -0.00749 2.14948 D78 0.17889 0.00008 0.00000 0.00327 0.00329 0.18218 D79 -2.46959 -0.00003 0.00000 -0.01748 -0.01746 -2.48705 D80 -2.16298 0.00008 0.00000 -0.00194 -0.00189 -2.16488 D81 -0.19305 0.00010 0.00000 0.00777 0.00776 -0.18530 D82 2.47579 0.00000 0.00000 -0.01249 -0.01249 2.46330 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.076231 0.001800 NO RMS Displacement 0.016299 0.001200 NO Predicted change in Energy=-7.199320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106358 -0.772477 -0.622211 2 6 0 -2.124840 0.784820 -0.592960 3 6 0 -1.100295 1.367487 0.357926 4 6 0 -0.775737 0.705940 1.527156 5 6 0 -0.792536 -0.705416 1.530211 6 6 0 -1.114627 -1.365144 0.357607 7 1 0 -3.106656 -1.151110 -0.371535 8 1 0 -1.988235 1.198054 -1.601037 9 1 0 -0.951519 2.444535 0.300432 10 1 0 -0.299019 1.241634 2.344272 11 1 0 -0.333863 -1.248861 2.352319 12 1 0 -0.988809 -2.445852 0.309860 13 1 0 -1.901950 -1.144581 -1.635468 14 1 0 -3.117630 1.127352 -0.269487 15 6 0 2.577750 0.008642 0.175279 16 6 0 0.715500 0.677742 -0.884548 17 6 0 0.716521 -0.705362 -0.860950 18 1 0 2.871552 0.030186 1.228541 19 1 0 0.377573 1.320485 -1.685633 20 1 0 0.397701 -1.372001 -1.650694 21 1 0 3.469334 -0.002690 -0.476470 22 8 0 1.782452 -1.140813 -0.075127 23 8 0 1.779109 1.147004 -0.118319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557682 0.000000 3 C 2.559742 1.514390 0.000000 4 C 2.928489 2.514198 1.382057 0.000000 5 C 2.522607 2.916109 2.401229 1.411460 0.000000 6 C 1.514869 2.558603 2.732669 2.402515 1.383468 7 H 1.098544 2.181930 3.301656 3.533673 3.028272 8 H 2.203417 1.098018 2.157471 3.390858 3.854557 9 H 3.540352 2.220244 1.088793 2.135056 3.385237 10 H 4.015363 3.488500 2.145566 1.087155 2.167316 11 H 3.495212 4.002264 3.377914 2.167347 1.087002 12 H 2.217623 3.541594 3.815272 3.385410 2.134689 13 H 1.098605 2.204335 3.305565 3.833403 3.383074 14 H 2.180925 1.098906 2.126253 2.981606 3.464681 15 C 4.815288 4.827732 3.925281 3.682346 3.701966 16 C 3.183526 2.857274 2.305775 2.835648 3.165180 17 C 2.833751 3.219595 3.013831 3.149866 2.827526 18 H 5.371139 5.371337 4.280410 3.721361 3.749354 19 H 3.417787 2.782614 2.522386 3.468400 3.976818 20 H 2.772637 3.483373 3.712592 3.974107 3.461092 21 H 5.630466 5.650533 4.843047 4.747347 4.762786 22 O 3.944339 4.386700 3.845690 3.538663 3.065493 23 O 4.362931 3.949339 2.926839 3.070727 3.572461 6 7 8 9 10 6 C 0.000000 7 H 2.132050 0.000000 8 H 3.342074 2.877692 0.000000 9 H 3.813598 4.245564 2.498815 0.000000 10 H 3.377476 4.580792 4.291947 2.459677 0.000000 11 H 2.145225 3.888099 4.934912 4.270002 2.490752 12 H 1.089055 2.574088 4.234198 4.890538 4.267575 13 H 2.154269 1.746106 2.344477 4.187217 4.909353 14 H 3.258497 2.280772 1.747442 2.598425 3.845694 15 C 3.943879 5.827221 5.041648 4.290103 3.807966 16 C 3.010930 4.268109 2.845041 2.702718 3.431108 17 C 2.296366 3.880065 3.389163 3.748735 3.885301 18 H 4.312203 6.300371 5.743514 4.615879 3.572811 19 H 3.689728 4.469394 2.370484 2.640914 4.087068 20 H 2.514052 3.737052 3.507184 4.493688 4.824548 21 H 4.854345 6.676341 5.700131 5.112380 4.868821 22 O 2.937797 4.898096 4.692204 4.524419 3.982722 23 O 3.861490 5.405197 4.048943 3.052093 3.223652 11 12 13 14 15 11 H 0.000000 12 H 2.456294 0.000000 13 H 4.286282 2.512256 0.000000 14 H 4.502178 4.199441 2.916412 0.000000 15 C 3.846857 4.331628 4.967538 5.821227 0.000000 16 C 3.910278 3.753415 3.276551 3.908111 2.244751 17 C 3.424002 2.703378 2.765715 4.290615 2.246718 18 H 3.629535 4.677299 5.689371 6.270419 1.093684 19 H 4.838671 4.475968 3.357870 3.776137 3.166181 20 H 4.071174 2.630464 2.310919 4.529023 3.161165 21 H 4.900949 5.144162 5.612297 6.686399 1.104458 22 O 3.222260 3.087269 4.001186 5.403068 1.420017 23 O 4.038425 4.555582 4.593833 4.899111 1.421231 16 17 18 19 20 16 C 0.000000 17 C 1.383306 0.000000 18 H 3.087562 3.090495 0.000000 19 H 1.081225 2.213378 4.046876 0.000000 20 H 2.211204 1.081550 4.046734 2.692787 0.000000 21 H 2.865854 2.866976 1.807066 3.573773 3.562126 22 O 2.258472 1.394038 2.063233 3.259663 2.110306 23 O 1.392329 2.260941 2.062704 2.109709 3.256048 21 22 23 21 H 0.000000 22 O 2.074120 0.000000 23 O 2.075314 2.288228 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.073273 0.766757 -0.726951 2 6 0 2.092293 -0.790273 -0.686134 3 6 0 1.095193 -1.365122 0.298101 4 6 0 0.804259 -0.694384 1.470939 5 6 0 0.821401 0.716947 1.462543 6 6 0 1.110020 1.367419 0.276133 7 1 0 3.080389 1.146917 -0.507872 8 1 0 1.926898 -1.211267 -1.686660 9 1 0 0.944637 -2.442523 0.253249 10 1 0 0.350955 -1.223523 2.305465 11 1 0 0.386478 1.266945 2.293156 12 1 0 0.983092 2.447774 0.223596 13 1 0 1.840101 1.131066 -1.736824 14 1 0 3.093846 -1.130688 -0.388471 15 6 0 -2.586313 -0.006235 0.209929 16 6 0 -0.755191 -0.684304 -0.897375 17 6 0 -0.755281 0.698942 -0.884509 18 1 0 -2.849940 -0.019481 1.271282 19 1 0 -0.440384 -1.333385 -1.702757 20 1 0 -0.459005 1.359299 -1.688187 21 1 0 -3.496131 0.000400 -0.416181 22 8 0 -1.798270 1.140917 -0.071997 23 8 0 -1.796588 -1.147169 -0.097483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531532 0.9991930 0.9276802 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1491221023 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\endo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000162 0.000305 -0.000724 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490555273 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166153 0.000102425 -0.000028147 2 6 -0.000205771 -0.000063589 0.000031790 3 6 0.000067161 0.000105535 -0.000348891 4 6 0.000097408 -0.000115931 0.000379730 5 6 -0.000029345 -0.000088444 -0.000400412 6 6 -0.000133854 0.000021018 0.000354356 7 1 -0.000023807 0.000051739 0.000144889 8 1 0.000126042 -0.000023674 -0.000022702 9 1 -0.000134319 0.000036937 0.000069754 10 1 -0.000015323 -0.000020579 -0.000010160 11 1 -0.000024559 -0.000022430 0.000036777 12 1 0.000155343 0.000034988 -0.000081840 13 1 -0.000123942 -0.000001074 -0.000009918 14 1 -0.000009230 0.000001816 -0.000129164 15 6 -0.000176890 0.000296941 -0.000290223 16 6 -0.000579084 0.000060359 0.000436404 17 6 0.001166193 -0.000020913 -0.000067749 18 1 -0.000039373 -0.000118168 -0.000039798 19 1 0.000195034 -0.000046369 -0.000108420 20 1 -0.000157815 -0.000046613 0.000127458 21 1 0.000059212 0.000104197 0.000045118 22 8 -0.000709017 -0.000147264 -0.000044556 23 8 0.000329785 -0.000100905 -0.000044298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166193 RMS 0.000231908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615136 RMS 0.000084591 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 -0.00012 0.00088 0.00318 0.00459 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02303 Eigenvalues --- 0.02376 0.02528 0.02835 0.03216 0.03518 Eigenvalues --- 0.03611 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05189 0.05473 0.07200 0.07201 0.07504 Eigenvalues --- 0.07546 0.07942 0.08524 0.09188 0.09452 Eigenvalues --- 0.09542 0.10099 0.10658 0.10962 0.11802 Eigenvalues --- 0.11867 0.12636 0.14564 0.18594 0.18977 Eigenvalues --- 0.23124 0.25513 0.25768 0.25886 0.28654 Eigenvalues --- 0.29193 0.29885 0.30411 0.31509 0.31909 Eigenvalues --- 0.31963 0.32738 0.33959 0.35269 0.35270 Eigenvalues --- 0.35973 0.36063 0.37235 0.38793 0.39079 Eigenvalues --- 0.41531 0.41587 0.43836 Eigenvectors required to have negative eigenvalues: R16 R10 D73 D75 D82 1 -0.56221 -0.56097 -0.17538 0.17484 -0.15405 D79 R21 D47 D28 D10 1 0.15380 0.12385 -0.11841 0.11705 0.11267 RFO step: Lambda0=3.089616329D-08 Lambda=-1.43682494D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06344872 RMS(Int)= 0.00239382 Iteration 2 RMS(Cart)= 0.00309246 RMS(Int)= 0.00066218 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00066217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94359 -0.00011 0.00000 0.00070 0.00053 2.94412 R2 2.86269 0.00002 0.00000 0.00134 0.00127 2.86396 R3 2.07595 0.00004 0.00000 -0.00017 -0.00017 2.07578 R4 2.07606 -0.00001 0.00000 -0.00123 -0.00123 2.07484 R5 2.86178 0.00005 0.00000 -0.00152 -0.00159 2.86019 R6 2.07495 0.00003 0.00000 0.00131 0.00131 2.07626 R7 2.07663 -0.00003 0.00000 0.00011 0.00011 2.07674 R8 2.61171 0.00031 0.00000 -0.00303 -0.00281 2.60890 R9 2.05752 0.00001 0.00000 0.00016 0.00016 2.05768 R10 4.35728 0.00002 0.00000 0.07120 0.07117 4.42845 R11 2.66727 0.00000 0.00000 0.00003 0.00044 2.66771 R12 2.05443 -0.00002 0.00000 0.00050 0.00050 2.05493 R13 2.61437 -0.00028 0.00000 0.00305 0.00323 2.61761 R14 2.05414 0.00003 0.00000 -0.00010 -0.00010 2.05404 R15 2.05801 -0.00001 0.00000 -0.00017 -0.00017 2.05784 R16 4.33950 0.00005 0.00000 -0.05916 -0.05927 4.28023 R17 2.06676 -0.00005 0.00000 0.00131 0.00131 2.06808 R18 2.08712 0.00002 0.00000 -0.00158 -0.00158 2.08555 R19 2.68344 0.00014 0.00000 -0.00377 -0.00361 2.67983 R20 2.68574 -0.00025 0.00000 0.00695 0.00738 2.69312 R21 2.61407 0.00006 0.00000 -0.00056 -0.00116 2.61291 R22 2.04322 -0.00001 0.00000 -0.00138 -0.00138 2.04184 R23 2.63112 0.00000 0.00000 -0.01150 -0.01143 2.61969 R24 2.04383 -0.00002 0.00000 0.00071 0.00071 2.04454 R25 2.63435 -0.00062 0.00000 0.00644 0.00613 2.64048 A1 1.96791 0.00010 0.00000 0.00255 -0.00092 1.96698 A2 1.90656 -0.00004 0.00000 -0.00095 0.00016 1.90672 A3 1.93708 -0.00006 0.00000 -0.00177 -0.00083 1.93625 A4 1.88986 -0.00004 0.00000 -0.00953 -0.00854 1.88132 A5 1.92009 0.00000 0.00000 0.00493 0.00608 1.92617 A6 1.83707 0.00003 0.00000 0.00461 0.00409 1.84117 A7 1.96972 -0.00007 0.00000 0.00143 -0.00196 1.96776 A8 1.93642 0.00002 0.00000 0.00143 0.00231 1.93873 A9 1.90485 0.00000 0.00000 -0.00004 0.00108 1.90593 A10 1.92570 0.00000 0.00000 -0.00601 -0.00493 1.92077 A11 1.88226 0.00005 0.00000 0.00785 0.00887 1.89113 A12 1.83935 -0.00001 0.00000 -0.00480 -0.00531 1.83404 A13 2.10124 -0.00002 0.00000 0.01804 0.01663 2.11787 A14 2.02627 -0.00002 0.00000 -0.00351 -0.00291 2.02336 A15 1.65021 0.00004 0.00000 -0.03044 -0.03084 1.61938 A16 2.07841 0.00002 0.00000 0.00037 0.00045 2.07885 A17 1.69890 -0.00005 0.00000 -0.01561 -0.01518 1.68372 A18 1.73134 0.00005 0.00000 0.01071 0.01094 1.74227 A19 2.06880 -0.00010 0.00000 0.00585 0.00519 2.07399 A20 2.09784 0.00006 0.00000 -0.00468 -0.00436 2.09348 A21 2.09013 0.00004 0.00000 -0.00081 -0.00047 2.08966 A22 2.06891 0.00009 0.00000 -0.00535 -0.00604 2.06286 A23 2.09039 -0.00004 0.00000 0.00114 0.00150 2.09189 A24 2.09539 -0.00005 0.00000 0.00473 0.00506 2.10045 A25 2.11072 -0.00001 0.00000 -0.01757 -0.01903 2.09168 A26 2.02140 0.00002 0.00000 0.00160 0.00219 2.02359 A27 1.63725 0.00002 0.00000 0.02660 0.02625 1.66350 A28 2.07542 0.00000 0.00000 0.00028 0.00034 2.07575 A29 1.69825 0.00001 0.00000 0.02365 0.02405 1.72230 A30 1.74135 -0.00007 0.00000 -0.01321 -0.01294 1.72841 A31 1.93012 -0.00002 0.00000 -0.00272 -0.00275 1.92737 A32 1.91370 -0.00016 0.00000 0.00577 0.00597 1.91967 A33 1.91147 0.00000 0.00000 -0.00565 -0.00552 1.90596 A34 1.91745 0.00009 0.00000 -0.00185 -0.00156 1.91589 A35 1.91765 -0.00005 0.00000 -0.00086 -0.00052 1.91714 A36 1.87257 0.00014 0.00000 0.00555 0.00455 1.87712 A37 1.86553 0.00004 0.00000 -0.01672 -0.01810 1.84743 A38 1.54608 0.00004 0.00000 -0.03308 -0.03245 1.51363 A39 1.77646 0.00008 0.00000 0.02558 0.02661 1.80307 A40 2.22338 -0.00003 0.00000 0.00911 0.00850 2.23188 A41 1.90396 -0.00004 0.00000 0.00550 0.00528 1.90924 A42 2.03324 0.00000 0.00000 0.00049 0.00080 2.03404 A43 1.87102 -0.00006 0.00000 0.01748 0.01630 1.88732 A44 1.54611 -0.00003 0.00000 0.02787 0.02843 1.57454 A45 1.79349 -0.00010 0.00000 -0.00713 -0.00615 1.78734 A46 2.21882 0.00001 0.00000 -0.01119 -0.01167 2.20715 A47 1.89917 0.00015 0.00000 0.00002 -0.00060 1.89857 A48 2.03139 -0.00007 0.00000 -0.01175 -0.01166 2.01973 A49 1.84917 -0.00011 0.00000 0.01102 0.00876 1.85794 A50 1.84731 -0.00015 0.00000 0.00752 0.00618 1.85348 D1 0.04955 -0.00001 0.00000 -0.15425 -0.15416 -0.10462 D2 2.22099 -0.00004 0.00000 -0.16001 -0.16036 2.06063 D3 -2.04291 -0.00004 0.00000 -0.16504 -0.16485 -2.20775 D4 2.15161 -0.00003 0.00000 -0.16530 -0.16543 1.98617 D5 -1.96013 -0.00006 0.00000 -0.17106 -0.17163 -2.13176 D6 0.05916 -0.00005 0.00000 -0.17609 -0.17611 -0.11696 D7 -2.11365 -0.00005 0.00000 -0.16128 -0.16085 -2.27450 D8 0.05779 -0.00008 0.00000 -0.16704 -0.16704 -0.10926 D9 2.07708 -0.00008 0.00000 -0.17207 -0.17153 1.90555 D10 0.51418 0.00003 0.00000 0.12141 0.12128 0.63546 D11 -3.03995 0.00006 0.00000 0.08112 0.08135 -2.95861 D12 -1.24615 0.00000 0.00000 0.08014 0.08070 -1.16545 D13 -1.59743 0.00004 0.00000 0.12753 0.12749 -1.46995 D14 1.13162 0.00008 0.00000 0.08724 0.08755 1.21918 D15 2.92542 0.00001 0.00000 0.08626 0.08691 3.01233 D16 2.68673 0.00003 0.00000 0.12469 0.12415 2.81087 D17 -0.86740 0.00006 0.00000 0.08440 0.08421 -0.78319 D18 0.92640 0.00000 0.00000 0.08342 0.08357 1.00996 D19 -0.58664 0.00002 0.00000 0.11755 0.11754 -0.46911 D20 2.97076 0.00006 0.00000 0.07968 0.07940 3.05016 D21 1.18067 -0.00001 0.00000 0.08408 0.08344 1.26411 D22 -2.76395 0.00004 0.00000 0.11925 0.11973 -2.64422 D23 0.79346 0.00008 0.00000 0.08138 0.08160 0.87505 D24 -0.99664 0.00000 0.00000 0.08577 0.08563 -0.91100 D25 1.51876 0.00002 0.00000 0.12374 0.12373 1.64249 D26 -1.20702 0.00005 0.00000 0.08587 0.08559 -1.12143 D27 -2.99712 -0.00002 0.00000 0.09026 0.08963 -2.90748 D28 0.58193 0.00002 0.00000 -0.02272 -0.02331 0.55863 D29 -2.80511 0.00002 0.00000 -0.02120 -0.02172 -2.82682 D30 -2.98770 -0.00003 0.00000 0.01553 0.01539 -2.97231 D31 -0.09155 -0.00003 0.00000 0.01705 0.01698 -0.07458 D32 -1.15795 0.00001 0.00000 0.01873 0.01914 -1.13880 D33 1.73820 0.00000 0.00000 0.02026 0.02073 1.75893 D34 -1.14207 0.00001 0.00000 0.05087 0.05106 -1.09101 D35 1.10680 0.00000 0.00000 0.04479 0.04560 1.15240 D36 -3.13802 0.00001 0.00000 0.03996 0.04076 -3.09725 D37 0.97787 -0.00001 0.00000 0.06056 0.06011 1.03798 D38 -3.05644 -0.00002 0.00000 0.05447 0.05465 -3.00180 D39 -1.01807 -0.00001 0.00000 0.04965 0.04981 -0.96827 D40 3.09241 0.00001 0.00000 0.05943 0.05915 -3.13162 D41 -0.94190 0.00000 0.00000 0.05335 0.05369 -0.88821 D42 1.09647 0.00001 0.00000 0.04852 0.04885 1.14532 D43 0.01580 -0.00002 0.00000 -0.02036 -0.02033 -0.00453 D44 2.90344 0.00001 0.00000 -0.01741 -0.01734 2.88610 D45 -2.88146 -0.00002 0.00000 -0.02131 -0.02135 -2.90281 D46 0.00618 0.00001 0.00000 -0.01836 -0.01836 -0.01218 D47 -0.57970 0.00002 0.00000 -0.02761 -0.02697 -0.60667 D48 2.98688 -0.00002 0.00000 0.01377 0.01391 3.00078 D49 1.14658 0.00006 0.00000 0.01486 0.01437 1.16095 D50 2.81660 -0.00002 0.00000 -0.03002 -0.02943 2.78716 D51 0.09999 -0.00005 0.00000 0.01136 0.01144 0.11143 D52 -1.74031 0.00002 0.00000 0.01244 0.01191 -1.72840 D53 1.11176 -0.00004 0.00000 0.05465 0.05450 1.16626 D54 -1.13343 -0.00002 0.00000 0.05234 0.05176 -1.08167 D55 3.11188 0.00006 0.00000 0.05833 0.05744 -3.11387 D56 -1.01522 -0.00004 0.00000 0.06372 0.06409 -0.95113 D57 3.02278 -0.00002 0.00000 0.06142 0.06135 3.08413 D58 0.98490 0.00006 0.00000 0.06741 0.06702 1.05193 D59 -3.12898 -0.00003 0.00000 0.06019 0.06046 -3.06852 D60 0.90902 -0.00001 0.00000 0.05789 0.05772 0.96674 D61 -1.12886 0.00007 0.00000 0.06388 0.06339 -1.06546 D62 2.37103 0.00010 0.00000 -0.09734 -0.09740 2.27363 D63 -1.78752 0.00004 0.00000 -0.09819 -0.09796 -1.88548 D64 0.29650 0.00011 0.00000 -0.09697 -0.09676 0.19974 D65 -2.37107 0.00009 0.00000 0.06090 0.06107 -2.31000 D66 1.78878 0.00015 0.00000 0.06846 0.06831 1.85710 D67 -0.29511 -0.00001 0.00000 0.06789 0.06778 -0.22733 D68 0.02184 -0.00003 0.00000 -0.07227 -0.07217 -0.05033 D69 1.79602 -0.00011 0.00000 -0.02557 -0.02605 1.76996 D70 -1.90623 0.00005 0.00000 -0.07244 -0.07265 -1.97888 D71 -1.74982 -0.00009 0.00000 -0.01803 -0.01742 -1.76724 D72 0.02436 -0.00018 0.00000 0.02866 0.02870 0.05305 D73 2.60530 -0.00002 0.00000 -0.01821 -0.01790 2.58739 D74 1.92988 0.00006 0.00000 -0.04840 -0.04799 1.88189 D75 -2.57913 -0.00002 0.00000 -0.00170 -0.00187 -2.58100 D76 0.00181 0.00013 0.00000 -0.04857 -0.04847 -0.04666 D77 2.14948 -0.00001 0.00000 -0.01769 -0.01856 2.13092 D78 0.18218 -0.00007 0.00000 -0.01281 -0.01270 0.16947 D79 -2.48705 0.00007 0.00000 -0.04224 -0.04187 -2.52892 D80 -2.16488 -0.00007 0.00000 0.07232 0.07343 -2.09145 D81 -0.18530 -0.00012 0.00000 0.08868 0.08867 -0.09662 D82 2.46330 0.00004 0.00000 0.04716 0.04718 2.51048 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.295565 0.001800 NO RMS Displacement 0.063480 0.001200 NO Predicted change in Energy=-9.340846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122261 -0.789542 -0.576595 2 6 0 -2.107478 0.767546 -0.626562 3 6 0 -1.140367 1.375719 0.366236 4 6 0 -0.796958 0.717143 1.529990 5 6 0 -0.753229 -0.693867 1.526169 6 6 0 -1.064109 -1.355059 0.349351 7 1 0 -3.101747 -1.130940 -0.215129 8 1 0 -1.883640 1.128318 -1.639926 9 1 0 -1.022510 2.456982 0.314943 10 1 0 -0.349929 1.268272 2.353949 11 1 0 -0.263564 -1.222271 2.340094 12 1 0 -0.906979 -2.431117 0.292341 13 1 0 -2.016354 -1.215445 -1.583024 14 1 0 -3.115056 1.145887 -0.404374 15 6 0 2.568612 -0.037576 0.183087 16 6 0 0.731776 0.710028 -0.876187 17 6 0 0.696083 -0.671969 -0.901789 18 1 0 2.798180 -0.070327 1.252615 19 1 0 0.392752 1.396634 -1.638492 20 1 0 0.358538 -1.291330 -1.722166 21 1 0 3.498986 -0.022461 -0.410343 22 8 0 1.786538 -1.163575 -0.179553 23 8 0 1.798134 1.128523 -0.095472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557960 0.000000 3 C 2.557617 1.513547 0.000000 4 C 2.909335 2.524028 1.380571 0.000000 5 C 2.510980 2.933252 2.403853 1.411693 0.000000 6 C 1.515543 2.558608 2.731895 2.399854 1.385179 7 H 1.098454 2.182223 3.235481 3.431167 2.956126 8 H 2.205856 1.098711 2.153683 3.376139 3.823917 9 H 3.541781 2.217607 1.088876 2.134069 3.386359 10 H 3.995479 3.496162 2.141807 1.087421 2.167455 11 H 3.485554 4.020005 3.378528 2.168434 1.086949 12 H 2.219624 3.537941 3.814700 3.384586 2.136354 13 H 1.097957 2.203493 3.358735 3.861694 3.396264 14 H 2.182015 1.098965 2.132149 3.049454 3.562291 15 C 4.811118 4.813478 3.973345 3.702810 3.642693 16 C 3.237900 2.850787 2.343434 2.850749 3.153962 17 C 2.839479 3.163528 3.028773 3.173697 2.827713 18 H 5.298493 5.319663 4.288225 3.690808 3.616095 19 H 3.497468 2.769639 2.523851 3.452013 3.962139 20 H 2.778216 3.394194 3.704226 3.993201 3.484919 21 H 5.675780 5.665977 4.907299 4.771482 4.720402 22 O 3.946677 4.369486 3.913142 3.624099 3.095243 23 O 4.390894 3.958051 2.984807 3.089638 3.529912 6 7 8 9 10 6 C 0.000000 7 H 2.126225 0.000000 8 H 3.285728 2.935656 0.000000 9 H 3.812423 4.180597 2.515633 0.000000 10 H 3.377918 4.464177 4.280525 2.454168 0.000000 11 H 2.149783 3.820051 4.898008 4.267803 2.492079 12 H 1.088964 2.600960 4.166185 4.889516 4.271535 13 H 2.158781 1.748244 2.348207 4.251674 4.944247 14 H 3.321027 2.284718 1.744500 2.571990 3.907589 15 C 3.867824 5.788522 4.950276 4.374512 3.864681 16 C 2.998621 4.303726 2.756568 2.747392 3.451884 17 C 2.265002 3.886601 3.231231 3.771516 3.931731 18 H 4.169376 6.171573 5.632316 4.675916 3.593797 19 H 3.694018 4.541598 2.292151 2.634998 4.062959 20 H 2.513795 3.777625 3.299821 4.484077 4.864997 21 H 4.814019 6.696007 5.639932 5.207457 4.911359 22 O 2.905614 4.888523 4.566801 4.609090 4.110597 23 O 3.815557 5.397066 3.992594 3.144722 3.260885 11 12 13 14 15 11 H 0.000000 12 H 2.463450 0.000000 13 H 4.296880 2.495108 0.000000 14 H 4.612081 4.260983 2.858716 0.000000 15 C 3.751986 4.221457 5.052567 5.835219 0.000000 16 C 3.881874 3.730652 3.429181 3.900090 2.248319 17 C 3.425428 2.662772 2.848993 4.251683 2.255166 18 H 3.447298 4.497072 5.703673 6.260284 1.094378 19 H 4.808176 4.479854 3.553846 3.727014 3.179540 20 H 4.110199 2.637970 2.380174 4.443248 3.175896 21 H 4.812611 5.070297 5.763451 6.716445 1.103623 22 O 3.248844 3.014030 4.053937 5.423079 1.418105 23 O 3.963434 4.487657 4.717766 4.922922 1.425137 16 17 18 19 20 16 C 0.000000 17 C 1.382695 0.000000 18 H 3.067699 3.069567 0.000000 19 H 1.080497 2.216723 4.036900 0.000000 20 H 2.204636 1.081926 4.036338 2.689483 0.000000 21 H 2.900172 2.918843 1.805228 3.629169 3.632262 22 O 2.260135 1.397280 2.066330 3.259726 2.105982 23 O 1.386280 2.259742 2.062685 2.104256 3.251808 21 22 23 21 H 0.000000 22 O 2.070720 0.000000 23 O 2.077692 2.293669 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078784 0.842182 -0.647668 2 6 0 2.082394 -0.711645 -0.761023 3 6 0 1.158613 -1.373449 0.238712 4 6 0 0.847708 -0.767671 1.439689 5 6 0 0.785631 0.641558 1.495349 6 6 0 1.046505 1.354386 0.336668 7 1 0 3.065838 1.182642 -0.306475 8 1 0 1.827867 -1.034143 -1.780031 9 1 0 1.053022 -2.453317 0.147136 10 1 0 0.436992 -1.358164 2.255236 11 1 0 0.317997 1.129392 2.346698 12 1 0 0.873572 2.429506 0.329367 13 1 0 1.932175 1.307039 -1.631499 14 1 0 3.101947 -1.084197 -0.589445 15 6 0 -2.572471 -0.007259 0.241794 16 6 0 -0.764370 -0.684791 -0.910014 17 6 0 -0.747469 0.697475 -0.880033 18 1 0 -2.764823 -0.021264 1.319044 19 1 0 -0.443417 -1.334939 -1.711120 20 1 0 -0.446916 1.354419 -1.685424 21 1 0 -3.522796 -0.011614 -0.319319 22 8 0 -1.818211 1.143646 -0.101036 23 8 0 -1.797214 -1.149905 -0.110841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9470387 0.9976904 0.9273873 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8044647834 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\endo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.021155 -0.000902 -0.006226 Ang= -2.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490410905 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000429552 0.000476877 -0.000210668 2 6 -0.000535404 -0.000313286 -0.000105326 3 6 0.000279492 0.000510158 -0.000886992 4 6 0.000233657 -0.000385982 0.000995327 5 6 0.000073456 -0.000051654 -0.000963528 6 6 -0.000282463 -0.000143812 0.000899438 7 1 -0.000124869 0.000078535 0.000050655 8 1 -0.000039008 -0.000025749 -0.000104331 9 1 -0.000172086 0.000071449 0.000183691 10 1 0.000038648 -0.000055965 -0.000062869 11 1 0.000042846 -0.000022053 0.000039694 12 1 0.000154830 0.000040732 -0.000036411 13 1 0.000084046 0.000189347 -0.000040254 14 1 0.000005022 -0.000211989 0.000098065 15 6 0.000288407 0.001308209 -0.000237463 16 6 -0.001771719 0.000373723 0.000223308 17 6 0.002360201 -0.000351759 -0.000623734 18 1 0.000079789 -0.000292626 -0.000025761 19 1 0.000153484 -0.000086544 -0.000174699 20 1 -0.000264363 -0.000110583 0.000237827 21 1 0.000142630 0.000334876 0.000024733 22 8 -0.002227275 -0.000415528 0.000431550 23 8 0.001051127 -0.000916375 0.000287748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002360201 RMS 0.000593416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033817 RMS 0.000212626 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00028 0.00082 0.00327 0.00478 Eigenvalues --- 0.01345 0.01443 0.01500 0.01602 0.02302 Eigenvalues --- 0.02381 0.02528 0.02835 0.03215 0.03528 Eigenvalues --- 0.03615 0.04079 0.04362 0.04644 0.05186 Eigenvalues --- 0.05187 0.05471 0.07196 0.07202 0.07503 Eigenvalues --- 0.07547 0.07943 0.08523 0.09184 0.09492 Eigenvalues --- 0.09541 0.10114 0.10658 0.10967 0.11802 Eigenvalues --- 0.11868 0.12657 0.14561 0.18584 0.18977 Eigenvalues --- 0.23265 0.25510 0.25867 0.25927 0.28644 Eigenvalues --- 0.29457 0.29890 0.30411 0.31509 0.31908 Eigenvalues --- 0.32013 0.32738 0.33959 0.35269 0.35271 Eigenvalues --- 0.35973 0.36064 0.37329 0.38794 0.39091 Eigenvalues --- 0.41543 0.41631 0.43833 Eigenvectors required to have negative eigenvalues: R16 R10 D73 D75 D82 1 -0.56346 -0.55973 -0.17591 0.17388 -0.15513 D79 R21 D28 D47 D71 1 0.15230 0.12403 0.11820 -0.11713 -0.11358 RFO step: Lambda0=2.254585702D-09 Lambda=-3.19442804D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03728010 RMS(Int)= 0.00149630 Iteration 2 RMS(Cart)= 0.00185852 RMS(Int)= 0.00048664 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00048664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94412 -0.00039 0.00000 -0.00142 -0.00126 2.94286 R2 2.86396 0.00018 0.00000 -0.00148 -0.00143 2.86253 R3 2.07578 0.00010 0.00000 0.00074 0.00074 2.07652 R4 2.07484 -0.00003 0.00000 0.00014 0.00014 2.07497 R5 2.86019 0.00032 0.00000 0.00236 0.00244 2.86263 R6 2.07626 0.00008 0.00000 -0.00010 -0.00010 2.07616 R7 2.07674 -0.00006 0.00000 -0.00064 -0.00064 2.07611 R8 2.60890 0.00079 0.00000 0.00444 0.00446 2.61336 R9 2.05768 0.00004 0.00000 0.00028 0.00028 2.05795 R10 4.42845 -0.00009 0.00000 -0.06674 -0.06675 4.36170 R11 2.66771 -0.00012 0.00000 -0.00080 -0.00079 2.66692 R12 2.05493 -0.00006 0.00000 -0.00078 -0.00078 2.05415 R13 2.61761 -0.00063 0.00000 -0.00482 -0.00483 2.61278 R14 2.05404 0.00006 0.00000 0.00020 0.00020 2.05424 R15 2.05784 -0.00002 0.00000 -0.00021 -0.00021 2.05763 R16 4.28023 -0.00012 0.00000 0.05143 0.05133 4.33157 R17 2.06808 0.00000 0.00000 -0.00230 -0.00230 2.06578 R18 2.08555 0.00011 0.00000 0.00262 0.00262 2.08816 R19 2.67983 0.00096 0.00000 0.00558 0.00528 2.68511 R20 2.69312 -0.00075 0.00000 -0.01124 -0.01116 2.68196 R21 2.61291 0.00012 0.00000 0.00208 0.00204 2.61496 R22 2.04184 0.00002 0.00000 0.00163 0.00163 2.04348 R23 2.61969 0.00060 0.00000 0.01271 0.01298 2.63267 R24 2.04454 -0.00003 0.00000 -0.00073 -0.00073 2.04381 R25 2.64048 -0.00103 0.00000 -0.00719 -0.00737 2.63311 A1 1.96698 0.00028 0.00000 0.00287 0.00252 1.96950 A2 1.90672 -0.00017 0.00000 -0.00222 -0.00212 1.90460 A3 1.93625 -0.00017 0.00000 -0.00038 -0.00028 1.93598 A4 1.88132 -0.00008 0.00000 0.00090 0.00100 1.88232 A5 1.92617 0.00002 0.00000 -0.00055 -0.00043 1.92574 A6 1.84117 0.00010 0.00000 -0.00086 -0.00092 1.84025 A7 1.96776 -0.00016 0.00000 0.00099 0.00066 1.96842 A8 1.93873 0.00001 0.00000 -0.00179 -0.00169 1.93704 A9 1.90593 -0.00006 0.00000 -0.00028 -0.00018 1.90575 A10 1.92077 0.00007 0.00000 -0.00054 -0.00044 1.92033 A11 1.89113 0.00014 0.00000 -0.00126 -0.00116 1.88997 A12 1.83404 0.00002 0.00000 0.00302 0.00298 1.83702 A13 2.11787 -0.00008 0.00000 -0.00554 -0.00581 2.11205 A14 2.02336 0.00008 0.00000 -0.00085 -0.00080 2.02256 A15 1.61938 0.00009 0.00000 0.01531 0.01520 1.63457 A16 2.07885 -0.00001 0.00000 -0.00234 -0.00244 2.07642 A17 1.68372 -0.00021 0.00000 0.00745 0.00758 1.69129 A18 1.74227 0.00017 0.00000 0.00026 0.00031 1.74258 A19 2.07399 -0.00020 0.00000 -0.00382 -0.00380 2.07019 A20 2.09348 0.00012 0.00000 0.00176 0.00173 2.09521 A21 2.08966 0.00008 0.00000 0.00053 0.00050 2.09016 A22 2.06286 0.00026 0.00000 0.00515 0.00515 2.06802 A23 2.09189 -0.00011 0.00000 -0.00189 -0.00191 2.08998 A24 2.10045 -0.00013 0.00000 -0.00232 -0.00233 2.09812 A25 2.09168 0.00000 0.00000 0.00864 0.00830 2.09998 A26 2.02359 0.00011 0.00000 0.00219 0.00226 2.02585 A27 1.66350 0.00000 0.00000 -0.00906 -0.00915 1.65435 A28 2.07575 -0.00005 0.00000 0.00156 0.00141 2.07716 A29 1.72230 -0.00004 0.00000 -0.02010 -0.02000 1.70230 A30 1.72841 -0.00009 0.00000 0.00224 0.00232 1.73073 A31 1.92737 -0.00009 0.00000 0.00351 0.00346 1.93083 A32 1.91967 -0.00021 0.00000 -0.00879 -0.00810 1.91157 A33 1.90596 0.00018 0.00000 0.00661 0.00727 1.91323 A34 1.91589 0.00038 0.00000 0.00298 0.00358 1.91947 A35 1.91714 -0.00009 0.00000 0.00062 0.00121 1.91834 A36 1.87712 -0.00018 0.00000 -0.00513 -0.00773 1.86939 A37 1.84743 0.00012 0.00000 0.01842 0.01819 1.86562 A38 1.51363 0.00006 0.00000 0.02409 0.02418 1.53781 A39 1.80307 0.00010 0.00000 -0.01317 -0.01238 1.79068 A40 2.23188 0.00001 0.00000 -0.00719 -0.00750 2.22438 A41 1.90924 -0.00031 0.00000 -0.00986 -0.01059 1.89865 A42 2.03404 0.00018 0.00000 0.00137 0.00160 2.03564 A43 1.88732 -0.00011 0.00000 -0.01624 -0.01624 1.87108 A44 1.57454 -0.00004 0.00000 -0.02219 -0.02200 1.55254 A45 1.78734 -0.00038 0.00000 -0.01512 -0.01461 1.77273 A46 2.20715 0.00002 0.00000 0.01328 0.01289 2.22004 A47 1.89857 0.00028 0.00000 0.00415 0.00278 1.90135 A48 2.01973 -0.00002 0.00000 0.01481 0.01474 2.03447 A49 1.85794 0.00003 0.00000 -0.01278 -0.01640 1.84154 A50 1.85348 0.00015 0.00000 -0.00770 -0.01034 1.84314 D1 -0.10462 0.00012 0.00000 0.04907 0.04908 -0.05554 D2 2.06063 0.00009 0.00000 0.04772 0.04770 2.10833 D3 -2.20775 0.00008 0.00000 0.05021 0.05024 -2.15751 D4 1.98617 0.00008 0.00000 0.05052 0.05050 2.03668 D5 -2.13176 0.00005 0.00000 0.04918 0.04913 -2.08264 D6 -0.11696 0.00004 0.00000 0.05167 0.05167 -0.06529 D7 -2.27450 0.00001 0.00000 0.04794 0.04797 -2.22653 D8 -0.10926 -0.00002 0.00000 0.04659 0.04660 -0.06266 D9 1.90555 -0.00002 0.00000 0.04908 0.04914 1.95469 D10 0.63546 -0.00012 0.00000 -0.04376 -0.04382 0.59163 D11 -2.95861 0.00001 0.00000 -0.01485 -0.01483 -2.97343 D12 -1.16545 -0.00007 0.00000 -0.01658 -0.01651 -1.18196 D13 -1.46995 -0.00003 0.00000 -0.04338 -0.04342 -1.51336 D14 1.21918 0.00010 0.00000 -0.01446 -0.01442 1.20475 D15 3.01233 0.00002 0.00000 -0.01619 -0.01610 2.99623 D16 2.81087 -0.00012 0.00000 -0.04256 -0.04265 2.76822 D17 -0.78319 0.00001 0.00000 -0.01365 -0.01366 -0.79685 D18 1.00996 -0.00007 0.00000 -0.01538 -0.01534 0.99462 D19 -0.46911 0.00003 0.00000 -0.03783 -0.03781 -0.50691 D20 3.05016 0.00007 0.00000 -0.01235 -0.01236 3.03780 D21 1.26411 -0.00017 0.00000 -0.02029 -0.02033 1.24378 D22 -2.64422 0.00008 0.00000 -0.03580 -0.03575 -2.67997 D23 0.87505 0.00013 0.00000 -0.01032 -0.01030 0.86475 D24 -0.91100 -0.00012 0.00000 -0.01826 -0.01827 -0.92927 D25 1.64249 -0.00005 0.00000 -0.03842 -0.03841 1.60408 D26 -1.12143 -0.00001 0.00000 -0.01294 -0.01296 -1.13439 D27 -2.90748 -0.00026 0.00000 -0.02088 -0.02093 -2.92841 D28 0.55863 -0.00004 0.00000 0.01419 0.01413 0.57276 D29 -2.82682 -0.00004 0.00000 0.00719 0.00710 -2.81972 D30 -2.97231 -0.00006 0.00000 -0.01180 -0.01177 -2.98408 D31 -0.07458 -0.00007 0.00000 -0.01880 -0.01880 -0.09337 D32 -1.13880 0.00001 0.00000 -0.00760 -0.00747 -1.14627 D33 1.75893 0.00000 0.00000 -0.01460 -0.01450 1.74443 D34 -1.09101 0.00001 0.00000 -0.01715 -0.01744 -1.10845 D35 1.15240 0.00006 0.00000 -0.01424 -0.01393 1.13848 D36 -3.09725 0.00026 0.00000 -0.00786 -0.00741 -3.10466 D37 1.03798 -0.00009 0.00000 -0.01930 -0.01966 1.01832 D38 -3.00180 -0.00004 0.00000 -0.01639 -0.01615 -3.01794 D39 -0.96827 0.00016 0.00000 -0.01002 -0.00963 -0.97790 D40 -3.13162 -0.00012 0.00000 -0.01966 -0.02006 3.13150 D41 -0.88821 -0.00007 0.00000 -0.01675 -0.01655 -0.90476 D42 1.14532 0.00014 0.00000 -0.01038 -0.01003 1.13529 D43 -0.00453 -0.00001 0.00000 -0.00577 -0.00577 -0.01030 D44 2.88610 0.00005 0.00000 -0.00199 -0.00202 2.88407 D45 -2.90281 -0.00001 0.00000 0.00104 0.00106 -2.90175 D46 -0.01218 0.00005 0.00000 0.00482 0.00481 -0.00738 D47 -0.60667 0.00016 0.00000 0.02011 0.02019 -0.58648 D48 3.00078 -0.00001 0.00000 -0.00989 -0.00993 2.99085 D49 1.16095 0.00014 0.00000 -0.00066 -0.00085 1.16009 D50 2.78716 0.00010 0.00000 0.01625 0.01636 2.80352 D51 0.11143 -0.00007 0.00000 -0.01376 -0.01376 0.09767 D52 -1.72840 0.00008 0.00000 -0.00452 -0.00468 -1.73309 D53 1.16626 -0.00015 0.00000 -0.02203 -0.02176 1.14450 D54 -1.08167 -0.00013 0.00000 -0.02271 -0.02278 -1.10445 D55 -3.11387 -0.00006 0.00000 -0.03075 -0.03134 3.13798 D56 -0.95113 -0.00014 0.00000 -0.02476 -0.02447 -0.97560 D57 3.08413 -0.00012 0.00000 -0.02544 -0.02549 3.05864 D58 1.05193 -0.00005 0.00000 -0.03348 -0.03404 1.01788 D59 -3.06852 -0.00005 0.00000 -0.02141 -0.02108 -3.08960 D60 0.96674 -0.00003 0.00000 -0.02209 -0.02210 0.94463 D61 -1.06546 0.00004 0.00000 -0.03013 -0.03066 -1.09612 D62 2.27363 0.00030 0.00000 0.14020 0.13980 2.41343 D63 -1.88548 0.00031 0.00000 0.14081 0.14117 -1.74431 D64 0.19974 0.00031 0.00000 0.14021 0.14006 0.33980 D65 -2.31000 0.00019 0.00000 -0.10806 -0.10763 -2.41763 D66 1.85710 0.00024 0.00000 -0.11696 -0.11733 1.73977 D67 -0.22733 -0.00006 0.00000 -0.11785 -0.11774 -0.34507 D68 -0.05033 -0.00001 0.00000 0.02524 0.02527 -0.02506 D69 1.76996 -0.00014 0.00000 -0.01147 -0.01160 1.75837 D70 -1.97888 0.00036 0.00000 0.04867 0.04860 -1.93028 D71 -1.76724 -0.00019 0.00000 -0.01914 -0.01893 -1.78617 D72 0.05305 -0.00032 0.00000 -0.05585 -0.05579 -0.00274 D73 2.58739 0.00018 0.00000 0.00429 0.00440 2.59180 D74 1.88189 0.00003 0.00000 0.01475 0.01509 1.89698 D75 -2.58100 -0.00011 0.00000 -0.02196 -0.02178 -2.60277 D76 -0.04666 0.00039 0.00000 0.03818 0.03842 -0.00824 D77 2.13092 -0.00009 0.00000 0.06038 0.06013 2.19105 D78 0.16947 -0.00014 0.00000 0.04974 0.04959 0.21906 D79 -2.52892 0.00008 0.00000 0.08165 0.08193 -2.44699 D80 -2.09145 -0.00019 0.00000 -0.08569 -0.08510 -2.17655 D81 -0.09662 -0.00038 0.00000 -0.10951 -0.10909 -0.20571 D82 2.51048 0.00005 0.00000 -0.05669 -0.05626 2.45422 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.222418 0.001800 NO RMS Displacement 0.037397 0.001200 NO Predicted change in Energy=-1.915572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121842 -0.784929 -0.596311 2 6 0 -2.107997 0.772014 -0.626327 3 6 0 -1.125579 1.369023 0.360163 4 6 0 -0.802330 0.709120 1.531715 5 6 0 -0.780918 -0.701989 1.528754 6 6 0 -1.096485 -1.363889 0.356594 7 1 0 -3.113995 -1.129996 -0.273779 8 1 0 -1.897958 1.144164 -1.638473 9 1 0 -1.000779 2.449791 0.311856 10 1 0 -0.348978 1.253849 2.355933 11 1 0 -0.305070 -1.235914 2.347402 12 1 0 -0.946407 -2.440937 0.301467 13 1 0 -1.982131 -1.197813 -1.604118 14 1 0 -3.111635 1.146855 -0.383037 15 6 0 2.584169 -0.014100 0.166805 16 6 0 0.722595 0.703873 -0.851946 17 6 0 0.713871 -0.679734 -0.871646 18 1 0 2.915879 -0.035232 1.208211 19 1 0 0.403954 1.374658 -1.637987 20 1 0 0.383655 -1.320130 -1.678230 21 1 0 3.451432 -0.003869 -0.517880 22 8 0 1.771623 -1.149748 -0.095916 23 8 0 1.780345 1.134506 -0.054084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557294 0.000000 3 C 2.558689 1.514836 0.000000 4 C 2.915783 2.523068 1.382930 0.000000 5 C 2.514131 2.928856 2.402808 1.411275 0.000000 6 C 1.514786 2.559565 2.733069 2.401001 1.382625 7 H 1.098847 2.180358 3.255883 3.462074 2.979189 8 H 2.204002 1.098659 2.154455 3.382271 3.832413 9 H 3.541886 2.218345 1.089021 2.134800 3.385690 10 H 4.001925 3.495739 2.144638 1.087010 2.167049 11 H 3.488480 4.015643 3.377580 2.166973 1.087056 12 H 2.220364 3.540219 3.814622 3.384838 2.134844 13 H 1.098029 2.202757 3.343760 3.855098 3.391702 14 H 2.181047 1.098629 2.132164 3.031630 3.536299 15 C 4.829395 4.823220 3.963919 3.722150 3.694848 16 C 3.220668 2.840387 2.308112 2.829711 3.147178 17 C 2.850989 3.182874 3.016345 3.162898 2.827862 18 H 5.403422 5.408928 4.361708 3.805757 3.770095 19 H 3.482607 2.774263 2.516368 3.456165 3.967950 20 H 2.781097 3.419341 3.696536 3.978463 3.467430 21 H 5.628285 5.614357 4.858480 4.775321 4.752775 22 O 3.942405 4.361876 3.866006 3.567886 3.058677 23 O 4.382386 3.946906 2.944656 3.060380 3.526777 6 7 8 9 10 6 C 0.000000 7 H 2.126598 0.000000 8 H 3.303480 2.917694 0.000000 9 H 3.815142 4.198038 2.512643 0.000000 10 H 3.377673 4.499269 4.285633 2.456292 0.000000 11 H 2.146166 3.843419 4.908081 4.267538 2.490165 12 H 1.088851 2.597675 4.185901 4.891041 4.269566 13 H 2.157856 1.748003 2.343741 4.235449 4.935569 14 H 3.303288 2.279471 1.746178 2.576088 3.891745 15 C 3.924941 5.823092 4.968910 4.352430 3.873414 16 C 3.007534 4.291476 2.771241 2.715268 3.426548 17 C 2.292167 3.900350 3.276626 3.759604 3.909688 18 H 4.311571 6.305091 5.715559 4.724298 3.693005 19 H 3.705309 4.528832 2.313424 2.632693 4.066067 20 H 2.516593 3.773882 3.358583 4.482120 4.841135 21 H 4.826792 6.665777 5.584773 5.150834 4.927858 22 O 2.911472 4.888895 4.594273 4.561707 4.035567 23 O 3.832335 5.397296 4.005034 3.098150 3.218143 11 12 13 14 15 11 H 0.000000 12 H 2.459520 0.000000 13 H 4.292842 2.499867 0.000000 14 H 4.583633 4.246058 2.874767 0.000000 15 C 3.820410 4.286331 5.038694 5.838863 0.000000 16 C 3.880038 3.742427 3.390828 3.888113 2.240267 17 C 3.421965 2.689712 2.841364 4.267277 2.240416 18 H 3.621313 4.639704 5.766393 6.345102 1.093163 19 H 4.816755 4.488176 3.508869 3.739808 3.152659 20 H 4.084990 2.635237 2.370105 4.469965 3.154699 21 H 4.882529 5.094273 5.668248 6.664548 1.105009 22 O 3.207785 3.035254 4.045696 5.403983 1.420897 23 O 3.966735 4.510586 4.690261 4.903043 1.419233 16 17 18 19 20 16 C 0.000000 17 C 1.383775 0.000000 18 H 3.098551 3.096777 0.000000 19 H 1.081362 2.214464 4.049493 0.000000 20 H 2.212287 1.081539 4.049032 2.695165 0.000000 21 H 2.838847 2.841864 1.807538 3.527335 3.534150 22 O 2.260079 1.393381 2.062090 3.259007 2.111683 23 O 1.393149 2.257707 2.061822 2.112078 3.257888 21 22 23 21 H 0.000000 22 O 2.076741 0.000000 23 O 2.074497 2.284654 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086415 0.801633 -0.684012 2 6 0 2.077597 -0.754786 -0.735427 3 6 0 1.123708 -1.369455 0.268070 4 6 0 0.828932 -0.727212 1.456820 5 6 0 0.802182 0.683704 1.474157 6 6 0 1.084330 1.363101 0.303489 7 1 0 3.085415 1.146253 -0.382845 8 1 0 1.842393 -1.113707 -1.746815 9 1 0 1.001715 -2.449950 0.207945 10 1 0 0.399458 -1.285184 2.284957 11 1 0 0.346047 1.204257 2.312404 12 1 0 0.928833 2.440186 0.267390 13 1 0 1.918699 1.227893 -1.681931 14 1 0 3.088680 -1.128852 -0.523837 15 6 0 -2.594980 0.001002 0.191538 16 6 0 -0.758185 -0.695123 -0.885678 17 6 0 -0.755147 0.688649 -0.886246 18 1 0 -2.899253 0.006313 1.241488 19 1 0 -0.457834 -1.353619 -1.689118 20 1 0 -0.448658 1.341529 -1.692187 21 1 0 -3.479912 -0.003278 -0.470218 22 8 0 -1.793872 1.143509 -0.076516 23 8 0 -1.792964 -1.141123 -0.066421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9569543 0.9991577 0.9271965 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2986878158 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\endo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.012700 0.000774 0.004199 Ang= 1.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490543623 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123262 -0.000059569 0.000112919 2 6 0.000196209 0.000097025 0.000007115 3 6 0.000033482 -0.000199093 0.000234933 4 6 -0.000192265 0.000226282 -0.000312255 5 6 0.000075269 -0.000033479 0.000280628 6 6 -0.000103912 -0.000041868 -0.000164857 7 1 0.000025139 -0.000069125 -0.000144353 8 1 -0.000109373 0.000035739 0.000036585 9 1 0.000060295 -0.000032533 -0.000039574 10 1 0.000013878 0.000017214 0.000006689 11 1 -0.000019576 0.000004640 -0.000019192 12 1 -0.000097562 -0.000014277 -0.000003823 13 1 0.000099777 -0.000012315 0.000017948 14 1 0.000020028 0.000029985 0.000105782 15 6 -0.000195953 -0.000682992 0.000246756 16 6 0.000293693 -0.000162236 0.000020897 17 6 -0.000781380 0.000136600 -0.000003399 18 1 -0.000107739 0.000099518 0.000087061 19 1 0.000010736 -0.000050259 -0.000020990 20 1 0.000072819 0.000006305 -0.000049735 21 1 -0.000184907 -0.000138577 -0.000001699 22 8 0.001139046 0.000196302 -0.000182636 23 8 -0.000124441 0.000646715 -0.000214798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139046 RMS 0.000235229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508543 RMS 0.000096045 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00081 0.00172 0.00335 0.00508 Eigenvalues --- 0.01345 0.01444 0.01500 0.01603 0.02304 Eigenvalues --- 0.02384 0.02528 0.02836 0.03216 0.03532 Eigenvalues --- 0.03618 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05189 0.05474 0.07197 0.07201 0.07504 Eigenvalues --- 0.07547 0.07947 0.08524 0.09193 0.09457 Eigenvalues --- 0.09547 0.10131 0.10659 0.10964 0.11803 Eigenvalues --- 0.11868 0.12625 0.14564 0.18583 0.18972 Eigenvalues --- 0.23034 0.25513 0.25703 0.25885 0.28657 Eigenvalues --- 0.29052 0.29883 0.30411 0.31509 0.31910 Eigenvalues --- 0.31932 0.32748 0.33967 0.35268 0.35270 Eigenvalues --- 0.35973 0.36064 0.37198 0.38793 0.39075 Eigenvalues --- 0.41545 0.41560 0.43836 Eigenvectors required to have negative eigenvalues: R16 R10 D75 D73 D82 1 0.56529 0.55774 -0.17565 0.17480 0.15542 D79 R21 D47 D28 D10 1 -0.15291 -0.12373 0.11829 -0.11713 -0.11345 RFO step: Lambda0=4.525114231D-08 Lambda=-7.88033583D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01899240 RMS(Int)= 0.00028490 Iteration 2 RMS(Cart)= 0.00036599 RMS(Int)= 0.00007824 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94286 0.00009 0.00000 0.00024 0.00029 2.94315 R2 2.86253 -0.00008 0.00000 0.00006 0.00008 2.86261 R3 2.07652 -0.00004 0.00000 -0.00023 -0.00023 2.07629 R4 2.07497 0.00000 0.00000 0.00037 0.00037 2.07534 R5 2.86263 -0.00013 0.00000 -0.00044 -0.00042 2.86220 R6 2.07616 -0.00004 0.00000 -0.00042 -0.00042 2.07574 R7 2.07611 0.00002 0.00000 0.00020 0.00020 2.07630 R8 2.61336 -0.00029 0.00000 -0.00048 -0.00049 2.61287 R9 2.05795 -0.00002 0.00000 -0.00016 -0.00016 2.05779 R10 4.36170 0.00004 0.00000 -0.00096 -0.00097 4.36073 R11 2.66692 0.00012 0.00000 0.00017 0.00016 2.66708 R12 2.05415 0.00002 0.00000 0.00018 0.00018 2.05433 R13 2.61278 0.00021 0.00000 0.00082 0.00081 2.61360 R14 2.05424 -0.00002 0.00000 0.00003 0.00003 2.05427 R15 2.05763 0.00000 0.00000 0.00012 0.00012 2.05775 R16 4.33157 0.00012 0.00000 0.00394 0.00393 4.33550 R17 2.06578 0.00005 0.00000 0.00088 0.00088 2.06666 R18 2.08816 -0.00014 0.00000 -0.00096 -0.00096 2.08720 R19 2.68511 -0.00051 0.00000 -0.00126 -0.00126 2.68385 R20 2.68196 0.00038 0.00000 0.00324 0.00324 2.68520 R21 2.61496 -0.00002 0.00000 -0.00064 -0.00067 2.61428 R22 2.04348 -0.00002 0.00000 -0.00016 -0.00016 2.04332 R23 2.63267 -0.00004 0.00000 -0.00218 -0.00218 2.63049 R24 2.04381 0.00001 0.00000 -0.00012 -0.00012 2.04369 R25 2.63311 0.00050 0.00000 -0.00037 -0.00036 2.63275 A1 1.96950 -0.00007 0.00000 -0.00005 -0.00022 1.96928 A2 1.90460 0.00005 0.00000 0.00064 0.00069 1.90529 A3 1.93598 0.00004 0.00000 0.00026 0.00031 1.93629 A4 1.88232 0.00002 0.00000 0.00235 0.00240 1.88472 A5 1.92574 -0.00001 0.00000 -0.00207 -0.00201 1.92372 A6 1.84025 -0.00003 0.00000 -0.00109 -0.00112 1.83913 A7 1.96842 0.00008 0.00000 0.00084 0.00066 1.96909 A8 1.93704 -0.00001 0.00000 -0.00021 -0.00016 1.93688 A9 1.90575 0.00002 0.00000 -0.00043 -0.00038 1.90537 A10 1.92033 -0.00002 0.00000 0.00170 0.00175 1.92208 A11 1.88997 -0.00007 0.00000 -0.00274 -0.00269 1.88728 A12 1.83702 0.00000 0.00000 0.00074 0.00071 1.83773 A13 2.11205 0.00001 0.00000 -0.00356 -0.00363 2.10843 A14 2.02256 -0.00002 0.00000 0.00092 0.00099 2.02355 A15 1.63457 -0.00001 0.00000 0.00506 0.00502 1.63959 A16 2.07642 0.00001 0.00000 0.00059 0.00058 2.07700 A17 1.69129 0.00007 0.00000 0.00365 0.00369 1.69498 A18 1.74258 -0.00004 0.00000 -0.00386 -0.00385 1.73873 A19 2.07019 0.00006 0.00000 -0.00039 -0.00042 2.06977 A20 2.09521 -0.00004 0.00000 0.00081 0.00082 2.09603 A21 2.09016 -0.00002 0.00000 0.00001 0.00002 2.09018 A22 2.06802 -0.00009 0.00000 0.00014 0.00012 2.06814 A23 2.08998 0.00005 0.00000 0.00039 0.00040 2.09038 A24 2.09812 0.00004 0.00000 -0.00079 -0.00078 2.09735 A25 2.09998 -0.00001 0.00000 0.00329 0.00323 2.10322 A26 2.02585 -0.00002 0.00000 -0.00174 -0.00168 2.02417 A27 1.65435 0.00000 0.00000 -0.00580 -0.00586 1.64849 A28 2.07716 0.00003 0.00000 -0.00036 -0.00037 2.07679 A29 1.70230 -0.00001 0.00000 -0.00023 -0.00019 1.70211 A30 1.73073 0.00003 0.00000 0.00327 0.00328 1.73401 A31 1.93083 0.00012 0.00000 -0.00129 -0.00129 1.92954 A32 1.91157 0.00005 0.00000 0.00098 0.00106 1.91264 A33 1.91323 -0.00009 0.00000 -0.00201 -0.00192 1.91131 A34 1.91947 -0.00026 0.00000 -0.00131 -0.00120 1.91827 A35 1.91834 -0.00004 0.00000 -0.00038 -0.00029 1.91805 A36 1.86939 0.00021 0.00000 0.00417 0.00379 1.87318 A37 1.86562 -0.00002 0.00000 -0.00002 -0.00007 1.86555 A38 1.53781 0.00005 0.00000 0.00334 0.00335 1.54116 A39 1.79068 -0.00008 0.00000 -0.00269 -0.00257 1.78811 A40 2.22438 -0.00007 0.00000 -0.00187 -0.00186 2.22252 A41 1.89865 0.00014 0.00000 0.00363 0.00352 1.90217 A42 2.03564 -0.00006 0.00000 -0.00258 -0.00252 2.03312 A43 1.87108 0.00002 0.00000 0.00018 0.00013 1.87121 A44 1.55254 0.00002 0.00000 -0.00198 -0.00196 1.55058 A45 1.77273 0.00013 0.00000 0.00995 0.01004 1.78277 A46 2.22004 -0.00001 0.00000 -0.00092 -0.00092 2.21912 A47 1.90135 -0.00009 0.00000 0.00027 0.00015 1.90150 A48 2.03447 0.00003 0.00000 -0.00327 -0.00321 2.03126 A49 1.84154 -0.00002 0.00000 0.00746 0.00699 1.84853 A50 1.84314 -0.00017 0.00000 0.00540 0.00489 1.84804 D1 -0.05554 0.00001 0.00000 0.03351 0.03351 -0.02203 D2 2.10833 0.00003 0.00000 0.03621 0.03619 2.14452 D3 -2.15751 0.00003 0.00000 0.03672 0.03674 -2.12078 D4 2.03668 0.00003 0.00000 0.03688 0.03687 2.07354 D5 -2.08264 0.00005 0.00000 0.03958 0.03955 -2.04309 D6 -0.06529 0.00005 0.00000 0.04009 0.04009 -0.02520 D7 -2.22653 0.00005 0.00000 0.03608 0.03609 -2.19044 D8 -0.06266 0.00007 0.00000 0.03877 0.03877 -0.02389 D9 1.95469 0.00007 0.00000 0.03929 0.03932 1.99401 D10 0.59163 -0.00001 0.00000 -0.02376 -0.02376 0.56787 D11 -2.97343 -0.00002 0.00000 -0.02093 -0.02093 -2.99436 D12 -1.18196 0.00001 0.00000 -0.02060 -0.02058 -1.20254 D13 -1.51336 -0.00005 0.00000 -0.02612 -0.02612 -1.53948 D14 1.20475 -0.00006 0.00000 -0.02329 -0.02328 1.18147 D15 2.99623 -0.00003 0.00000 -0.02296 -0.02294 2.97329 D16 2.76822 -0.00002 0.00000 -0.02504 -0.02506 2.74316 D17 -0.79685 -0.00003 0.00000 -0.02222 -0.02223 -0.81908 D18 0.99462 0.00000 0.00000 -0.02188 -0.02189 0.97274 D19 -0.50691 -0.00005 0.00000 -0.02653 -0.02652 -0.53343 D20 3.03780 -0.00004 0.00000 -0.02128 -0.02129 3.01651 D21 1.24378 0.00002 0.00000 -0.01969 -0.01971 1.22408 D22 -2.67997 -0.00007 0.00000 -0.02815 -0.02813 -2.70810 D23 0.86475 -0.00006 0.00000 -0.02291 -0.02290 0.84185 D24 -0.92927 0.00000 0.00000 -0.02132 -0.02132 -0.95059 D25 1.60408 -0.00003 0.00000 -0.02842 -0.02842 1.57565 D26 -1.13439 -0.00001 0.00000 -0.02317 -0.02319 -1.15758 D27 -2.92841 0.00004 0.00000 -0.02158 -0.02161 -2.95002 D28 0.57276 0.00002 0.00000 0.00434 0.00431 0.57707 D29 -2.81972 0.00001 0.00000 0.00624 0.00620 -2.81352 D30 -2.98408 0.00000 0.00000 -0.00103 -0.00103 -2.98511 D31 -0.09337 -0.00001 0.00000 0.00087 0.00086 -0.09251 D32 -1.14627 -0.00001 0.00000 -0.00320 -0.00316 -1.14943 D33 1.74443 -0.00002 0.00000 -0.00130 -0.00126 1.74317 D34 -1.10845 0.00001 0.00000 -0.01066 -0.01063 -1.11907 D35 1.13848 -0.00005 0.00000 -0.01144 -0.01140 1.12708 D36 -3.10466 -0.00011 0.00000 -0.01352 -0.01340 -3.11807 D37 1.01832 0.00003 0.00000 -0.01281 -0.01282 1.00550 D38 -3.01794 -0.00003 0.00000 -0.01360 -0.01359 -3.03153 D39 -0.97790 -0.00009 0.00000 -0.01568 -0.01560 -0.99350 D40 3.13150 0.00004 0.00000 -0.01214 -0.01215 3.11935 D41 -0.90476 -0.00002 0.00000 -0.01293 -0.01292 -0.91768 D42 1.13529 -0.00007 0.00000 -0.01501 -0.01493 1.12036 D43 -0.01030 0.00000 0.00000 0.00803 0.00802 -0.00228 D44 2.88407 -0.00001 0.00000 0.00674 0.00674 2.89081 D45 -2.90175 0.00001 0.00000 0.00601 0.00601 -2.89573 D46 -0.00738 -0.00001 0.00000 0.00473 0.00473 -0.00265 D47 -0.58648 -0.00002 0.00000 0.00126 0.00129 -0.58519 D48 2.99085 0.00000 0.00000 -0.00136 -0.00136 2.98950 D49 1.16009 -0.00004 0.00000 -0.00496 -0.00500 1.15510 D50 2.80352 -0.00001 0.00000 0.00238 0.00240 2.80593 D51 0.09767 0.00001 0.00000 -0.00024 -0.00024 0.09743 D52 -1.73309 -0.00002 0.00000 -0.00385 -0.00388 -1.73697 D53 1.14450 0.00001 0.00000 -0.00966 -0.00970 1.13479 D54 -1.10445 0.00001 0.00000 -0.00796 -0.00800 -1.11245 D55 3.13798 -0.00004 0.00000 -0.00500 -0.00512 3.13285 D56 -0.97560 0.00002 0.00000 -0.01179 -0.01178 -0.98738 D57 3.05864 0.00002 0.00000 -0.01008 -0.01008 3.04856 D58 1.01788 -0.00002 0.00000 -0.00713 -0.00720 1.01068 D59 -3.08960 -0.00001 0.00000 -0.01218 -0.01218 -3.10178 D60 0.94463 -0.00001 0.00000 -0.01048 -0.01047 0.93416 D61 -1.09612 -0.00006 0.00000 -0.00752 -0.00759 -1.10372 D62 2.41343 -0.00015 0.00000 -0.04905 -0.04911 2.36432 D63 -1.74431 -0.00012 0.00000 -0.05085 -0.05080 -1.79511 D64 0.33980 -0.00019 0.00000 -0.04958 -0.04959 0.29022 D65 -2.41763 -0.00001 0.00000 0.04833 0.04837 -2.36926 D66 1.73977 -0.00008 0.00000 0.05147 0.05140 1.79117 D67 -0.34507 0.00012 0.00000 0.05080 0.05078 -0.29430 D68 -0.02506 0.00003 0.00000 0.01446 0.01445 -0.01060 D69 1.75837 0.00007 0.00000 0.01150 0.01149 1.76986 D70 -1.93028 -0.00008 0.00000 0.00283 0.00279 -1.92749 D71 -1.78617 0.00001 0.00000 0.01085 0.01087 -1.77529 D72 -0.00274 0.00005 0.00000 0.00790 0.00791 0.00517 D73 2.59180 -0.00011 0.00000 -0.00077 -0.00079 2.59101 D74 1.89698 -0.00001 0.00000 0.01299 0.01305 1.91003 D75 -2.60277 0.00004 0.00000 0.01003 0.01008 -2.59269 D76 -0.00824 -0.00012 0.00000 0.00136 0.00139 -0.00685 D77 2.19105 -0.00008 0.00000 -0.03202 -0.03211 2.15894 D78 0.21906 -0.00007 0.00000 -0.03216 -0.03220 0.18687 D79 -2.44699 -0.00007 0.00000 -0.03026 -0.03025 -2.47724 D80 -2.17655 0.00013 0.00000 0.02461 0.02470 -2.15184 D81 -0.20571 0.00018 0.00000 0.02948 0.02954 -0.17617 D82 2.45422 0.00003 0.00000 0.02252 0.02256 2.47678 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.091992 0.001800 NO RMS Displacement 0.018981 0.001200 NO Predicted change in Energy=-4.122556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117541 -0.781188 -0.601611 2 6 0 -2.113973 0.776212 -0.612984 3 6 0 -1.114410 1.368469 0.358693 4 6 0 -0.787871 0.708301 1.528877 5 6 0 -0.778521 -0.703026 1.528059 6 6 0 -1.099347 -1.364327 0.356480 7 1 0 -3.111691 -1.137403 -0.298339 8 1 0 -1.931088 1.161609 -1.625200 9 1 0 -0.982026 2.448091 0.306974 10 1 0 -0.325230 1.250483 2.349731 11 1 0 -0.306626 -1.240136 2.346931 12 1 0 -0.957080 -2.442587 0.303106 13 1 0 -1.960610 -1.181452 -1.612185 14 1 0 -3.113707 1.141292 -0.340110 15 6 0 2.577106 -0.007388 0.175381 16 6 0 0.719208 0.695727 -0.870242 17 6 0 0.713269 -0.687665 -0.876454 18 1 0 2.867199 -0.014786 1.229807 19 1 0 0.391463 1.356555 -1.660845 20 1 0 0.383104 -1.335721 -1.676833 21 1 0 3.471380 -0.003940 -0.472830 22 8 0 1.779526 -1.148088 -0.106985 23 8 0 1.782886 1.140542 -0.090256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557446 0.000000 3 C 2.559195 1.514613 0.000000 4 C 2.919859 2.520065 1.382671 0.000000 5 C 2.516859 2.925003 2.402359 1.411358 0.000000 6 C 1.514830 2.559538 2.732838 2.401524 1.383056 7 H 1.098726 2.180910 3.271119 3.485037 2.994677 8 H 2.203851 1.098435 2.155363 3.385356 3.840354 9 H 3.541633 2.218739 1.088937 2.134857 3.385558 10 H 4.006305 3.493167 2.144984 1.087106 2.167214 11 H 3.490551 4.011641 3.377932 2.167306 1.087071 12 H 2.219331 3.540945 3.814707 3.385149 2.135056 13 H 1.098225 2.203264 3.332043 3.848734 3.389300 14 H 2.180977 1.098732 2.130053 3.014981 3.513497 15 C 4.821016 4.820972 3.943840 3.696922 3.684275 16 C 3.209452 2.845975 2.307600 2.833234 3.154608 17 C 2.845658 3.194628 3.015574 3.160341 2.829727 18 H 5.365547 5.369695 4.304119 3.737891 3.722083 19 H 3.462228 2.777052 2.519192 3.461992 3.972385 20 H 2.777920 3.439103 3.701156 3.978164 3.467133 21 H 5.644178 5.641316 4.858437 4.759763 4.749099 22 O 3.945429 4.372448 3.863260 3.565635 3.068396 23 O 4.378112 3.948606 2.940719 3.068748 3.546617 6 7 8 9 10 6 C 0.000000 7 H 2.128335 0.000000 8 H 3.316505 2.905141 0.000000 9 H 3.814544 4.213982 2.507798 0.000000 10 H 3.377800 4.525333 4.287978 2.457336 0.000000 11 H 2.146095 3.856993 4.917834 4.268561 2.490690 12 H 1.088914 2.589902 4.202058 4.890743 4.269270 13 H 2.156585 1.747318 2.343283 4.220708 4.928037 14 H 3.289531 2.279079 1.746556 2.582732 3.875922 15 C 3.923059 5.819258 4.993242 4.325982 3.838436 16 C 3.009288 4.285234 2.794830 2.711238 3.430281 17 C 2.294248 3.894458 3.312561 3.755994 3.904250 18 H 4.279889 6.272370 5.706008 4.661965 3.612027 19 H 3.700718 4.510913 2.330991 2.636330 4.075490 20 H 2.516514 3.762071 3.405116 4.485120 4.837707 21 H 4.840450 6.682216 5.645629 5.143285 4.894352 22 O 2.923948 4.894971 4.626915 4.553025 4.027232 23 O 3.844634 5.402705 4.018719 3.084187 3.226419 11 12 13 14 15 11 H 0.000000 12 H 2.458901 0.000000 13 H 4.291120 2.503173 0.000000 14 H 4.557532 4.231898 2.888416 0.000000 15 C 3.814605 4.293830 5.016442 5.828427 0.000000 16 C 3.892314 3.746425 3.354952 3.894972 2.244880 17 C 3.425729 2.694657 2.816870 4.275336 2.245668 18 H 3.580868 4.623645 5.722391 6.290659 1.093628 19 H 4.826221 4.484323 3.460649 3.751919 3.163717 20 H 4.083570 2.634655 2.349676 4.488888 3.163670 21 H 4.873661 5.114717 5.673727 6.685249 1.104498 22 O 3.222143 3.054982 4.031794 5.407342 1.420233 23 O 3.996695 4.527798 4.660653 4.902964 1.420948 16 17 18 19 20 16 C 0.000000 17 C 1.383419 0.000000 18 H 3.086892 3.086829 0.000000 19 H 1.081279 2.213067 4.045456 0.000000 20 H 2.211410 1.081477 4.045263 2.692336 0.000000 21 H 2.867390 2.870117 1.806689 3.570464 3.572214 22 O 2.259755 1.393189 2.062624 3.257981 2.109413 23 O 1.391995 2.259321 2.062301 2.109376 3.257068 21 22 23 21 H 0.000000 22 O 2.074919 0.000000 23 O 2.075383 2.288694 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.083014 0.791470 -0.694670 2 6 0 2.083048 -0.765803 -0.717907 3 6 0 1.113327 -1.368176 0.277502 4 6 0 0.818898 -0.717831 1.461623 5 6 0 0.805969 0.693430 1.471923 6 6 0 1.091315 1.364506 0.296729 7 1 0 3.084569 1.148091 -0.417351 8 1 0 1.872114 -1.143984 -1.727384 9 1 0 0.982235 -2.447732 0.221310 10 1 0 0.381414 -1.267512 2.291236 11 1 0 0.356455 1.222996 2.308117 12 1 0 0.944852 2.442746 0.255754 13 1 0 1.896088 1.198982 -1.697212 14 1 0 3.091131 -1.130206 -0.476678 15 6 0 -2.585391 -0.001091 0.210891 16 6 0 -0.756551 -0.691130 -0.893045 17 6 0 -0.754282 0.692280 -0.888791 18 1 0 -2.845070 -0.002515 1.273241 19 1 0 -0.450003 -1.345021 -1.697793 20 1 0 -0.448898 1.347311 -1.693319 21 1 0 -3.497918 -0.002058 -0.411371 22 8 0 -1.799137 1.143908 -0.085493 23 8 0 -1.796242 -1.144785 -0.086268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529767 0.9992794 0.9276834 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1602092282 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\endo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002424 0.000115 0.000603 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582088 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014776 -0.000078011 0.000029281 2 6 0.000018747 0.000094159 0.000017585 3 6 0.000061659 -0.000080575 -0.000015628 4 6 -0.000046263 0.000048429 -0.000006940 5 6 0.000002298 -0.000030684 -0.000002795 6 6 -0.000048418 0.000032687 0.000017369 7 1 0.000007467 -0.000039122 -0.000042264 8 1 -0.000026448 0.000025893 0.000011202 9 1 0.000000656 -0.000002269 -0.000008277 10 1 0.000005232 0.000001401 -0.000003000 11 1 -0.000001094 -0.000001618 -0.000001499 12 1 -0.000013645 0.000001016 -0.000012747 13 1 0.000024782 -0.000013603 0.000011141 14 1 0.000016715 0.000024919 0.000011589 15 6 0.000079886 0.000109243 0.000062868 16 6 -0.000189504 0.000003974 -0.000020320 17 6 0.000034801 0.000037078 -0.000071386 18 1 0.000041142 -0.000019727 0.000013443 19 1 0.000020439 -0.000010573 -0.000026779 20 1 0.000008016 0.000003668 -0.000010228 21 1 -0.000043293 0.000017634 -0.000023210 22 8 -0.000043193 -0.000059695 0.000064743 23 8 0.000075243 -0.000064223 0.000005851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189504 RMS 0.000044375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100833 RMS 0.000021011 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00041 0.00214 0.00345 0.00521 Eigenvalues --- 0.01345 0.01447 0.01499 0.01604 0.02307 Eigenvalues --- 0.02387 0.02528 0.02836 0.03214 0.03533 Eigenvalues --- 0.03620 0.04080 0.04362 0.04646 0.05185 Eigenvalues --- 0.05189 0.05473 0.07150 0.07201 0.07504 Eigenvalues --- 0.07526 0.07951 0.08524 0.09178 0.09470 Eigenvalues --- 0.09561 0.10180 0.10660 0.10966 0.11804 Eigenvalues --- 0.11868 0.12641 0.14567 0.18599 0.18971 Eigenvalues --- 0.23124 0.25515 0.25830 0.25892 0.28658 Eigenvalues --- 0.29221 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31968 0.32758 0.33974 0.35269 0.35270 Eigenvalues --- 0.35973 0.36064 0.37316 0.38794 0.39093 Eigenvalues --- 0.41548 0.41601 0.43837 Eigenvectors required to have negative eigenvalues: R16 R10 D75 D73 D82 1 -0.56629 -0.55704 0.17639 -0.17379 -0.15656 D79 R21 D47 D28 D69 1 0.15290 0.12365 -0.11855 0.11637 0.11320 RFO step: Lambda0=4.144064102D-09 Lambda=-1.41129790D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01459713 RMS(Int)= 0.00012109 Iteration 2 RMS(Cart)= 0.00015537 RMS(Int)= 0.00003347 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94315 0.00010 0.00000 0.00074 0.00072 2.94387 R2 2.86261 -0.00005 0.00000 -0.00059 -0.00060 2.86201 R3 2.07629 -0.00001 0.00000 -0.00003 -0.00003 2.07626 R4 2.07534 0.00000 0.00000 0.00030 0.00030 2.07564 R5 2.86220 -0.00005 0.00000 -0.00001 -0.00001 2.86219 R6 2.07574 -0.00001 0.00000 -0.00036 -0.00036 2.07538 R7 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R8 2.61287 -0.00003 0.00000 0.00023 0.00024 2.61311 R9 2.05779 0.00000 0.00000 -0.00004 -0.00004 2.05776 R10 4.36073 -0.00003 0.00000 -0.01782 -0.01782 4.34291 R11 2.66708 0.00002 0.00000 0.00020 0.00023 2.66731 R12 2.05433 0.00000 0.00000 -0.00007 -0.00007 2.05426 R13 2.61360 -0.00001 0.00000 -0.00079 -0.00078 2.61282 R14 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R15 2.05775 0.00000 0.00000 0.00005 0.00005 2.05780 R16 4.33550 0.00002 0.00000 0.01745 0.01744 4.35294 R17 2.06666 0.00002 0.00000 -0.00017 -0.00017 2.06648 R18 2.08720 -0.00002 0.00000 0.00014 0.00014 2.08734 R19 2.68385 0.00008 0.00000 0.00082 0.00083 2.68468 R20 2.68520 -0.00004 0.00000 -0.00120 -0.00118 2.68403 R21 2.61428 -0.00003 0.00000 -0.00018 -0.00022 2.61407 R22 2.04332 0.00001 0.00000 0.00036 0.00036 2.04368 R23 2.63049 0.00008 0.00000 0.00235 0.00235 2.63284 R24 2.04369 0.00000 0.00000 -0.00018 -0.00018 2.04352 R25 2.63275 0.00007 0.00000 -0.00109 -0.00111 2.63164 A1 1.96928 -0.00002 0.00000 -0.00012 -0.00030 1.96898 A2 1.90529 0.00002 0.00000 0.00066 0.00072 1.90601 A3 1.93629 0.00002 0.00000 0.00055 0.00059 1.93688 A4 1.88472 0.00000 0.00000 0.00206 0.00211 1.88683 A5 1.92372 -0.00001 0.00000 -0.00171 -0.00165 1.92207 A6 1.83913 -0.00001 0.00000 -0.00145 -0.00147 1.83766 A7 1.96909 -0.00001 0.00000 0.00022 0.00004 1.96913 A8 1.93688 0.00002 0.00000 -0.00027 -0.00023 1.93665 A9 1.90537 0.00002 0.00000 0.00041 0.00047 1.90584 A10 1.92208 -0.00001 0.00000 0.00101 0.00106 1.92315 A11 1.88728 -0.00001 0.00000 -0.00215 -0.00209 1.88519 A12 1.83773 -0.00001 0.00000 0.00076 0.00074 1.83846 A13 2.10843 0.00001 0.00000 -0.00366 -0.00374 2.10468 A14 2.02355 -0.00002 0.00000 0.00023 0.00026 2.02381 A15 1.63959 -0.00001 0.00000 0.00679 0.00678 1.64637 A16 2.07700 0.00000 0.00000 -0.00007 -0.00006 2.07694 A17 1.69498 0.00002 0.00000 0.00511 0.00513 1.70011 A18 1.73873 0.00000 0.00000 -0.00352 -0.00351 1.73522 A19 2.06977 0.00000 0.00000 -0.00127 -0.00130 2.06846 A20 2.09603 0.00000 0.00000 0.00102 0.00104 2.09707 A21 2.09018 0.00000 0.00000 0.00010 0.00012 2.09030 A22 2.06814 0.00000 0.00000 0.00117 0.00114 2.06927 A23 2.09038 0.00000 0.00000 -0.00019 -0.00017 2.09021 A24 2.09735 0.00000 0.00000 -0.00105 -0.00104 2.09631 A25 2.10322 0.00001 0.00000 0.00459 0.00451 2.10773 A26 2.02417 -0.00001 0.00000 -0.00090 -0.00087 2.02330 A27 1.64849 -0.00001 0.00000 -0.00679 -0.00680 1.64169 A28 2.07679 0.00000 0.00000 0.00016 0.00016 2.07696 A29 1.70211 0.00001 0.00000 -0.00539 -0.00537 1.69674 A30 1.73401 0.00000 0.00000 0.00320 0.00322 1.73723 A31 1.92954 0.00000 0.00000 0.00062 0.00062 1.93016 A32 1.91264 0.00002 0.00000 -0.00088 -0.00088 1.91176 A33 1.91131 0.00005 0.00000 0.00139 0.00139 1.91270 A34 1.91827 0.00000 0.00000 -0.00018 -0.00017 1.91809 A35 1.91805 -0.00003 0.00000 -0.00009 -0.00008 1.91797 A36 1.87318 -0.00004 0.00000 -0.00089 -0.00092 1.87226 A37 1.86555 0.00001 0.00000 0.00413 0.00406 1.86961 A38 1.54116 0.00001 0.00000 0.00789 0.00793 1.54910 A39 1.78811 0.00001 0.00000 -0.00533 -0.00527 1.78284 A40 2.22252 0.00000 0.00000 -0.00268 -0.00271 2.21981 A41 1.90217 -0.00002 0.00000 -0.00079 -0.00080 1.90137 A42 2.03312 0.00000 0.00000 -0.00066 -0.00066 2.03246 A43 1.87121 -0.00001 0.00000 -0.00397 -0.00405 1.86716 A44 1.55058 0.00000 0.00000 -0.00675 -0.00672 1.54386 A45 1.78277 0.00000 0.00000 0.00310 0.00315 1.78591 A46 2.21912 0.00000 0.00000 0.00244 0.00242 2.22154 A47 1.90150 0.00000 0.00000 0.00005 0.00003 1.90153 A48 2.03126 0.00000 0.00000 0.00217 0.00217 2.03343 A49 1.84853 0.00001 0.00000 -0.00193 -0.00201 1.84652 A50 1.84804 0.00006 0.00000 -0.00127 -0.00131 1.84672 D1 -0.02203 0.00001 0.00000 0.03538 0.03537 0.01334 D2 2.14452 0.00000 0.00000 0.03665 0.03663 2.18115 D3 -2.12078 0.00001 0.00000 0.03767 0.03767 -2.08310 D4 2.07354 0.00001 0.00000 0.03836 0.03835 2.11189 D5 -2.04309 0.00000 0.00000 0.03963 0.03960 -2.00349 D6 -0.02520 0.00001 0.00000 0.04064 0.04065 0.01545 D7 -2.19044 0.00002 0.00000 0.03731 0.03733 -2.15311 D8 -0.02389 0.00001 0.00000 0.03858 0.03858 0.01470 D9 1.99401 0.00002 0.00000 0.03959 0.03962 2.03363 D10 0.56787 0.00000 0.00000 -0.02765 -0.02765 0.54023 D11 -2.99436 0.00000 0.00000 -0.01796 -0.01795 -3.01231 D12 -1.20254 -0.00001 0.00000 -0.01803 -0.01799 -1.22053 D13 -1.53948 -0.00002 0.00000 -0.02981 -0.02981 -1.56929 D14 1.18147 -0.00002 0.00000 -0.02013 -0.02011 1.16136 D15 2.97329 -0.00002 0.00000 -0.02019 -0.02015 2.95313 D16 2.74316 0.00000 0.00000 -0.02833 -0.02836 2.71480 D17 -0.81908 0.00000 0.00000 -0.01865 -0.01866 -0.83774 D18 0.97274 0.00000 0.00000 -0.01871 -0.01870 0.95404 D19 -0.53343 -0.00002 0.00000 -0.02738 -0.02738 -0.56082 D20 3.01651 -0.00001 0.00000 -0.01825 -0.01827 2.99824 D21 1.22408 0.00000 0.00000 -0.01782 -0.01785 1.20622 D22 -2.70810 -0.00002 0.00000 -0.02795 -0.02792 -2.73602 D23 0.84185 -0.00002 0.00000 -0.01882 -0.01881 0.82304 D24 -0.95059 0.00000 0.00000 -0.01839 -0.01840 -0.96898 D25 1.57565 0.00000 0.00000 -0.02820 -0.02820 1.54745 D26 -1.15758 0.00001 0.00000 -0.01907 -0.01909 -1.17667 D27 -2.95002 0.00002 0.00000 -0.01864 -0.01867 -2.96869 D28 0.57707 0.00001 0.00000 0.00602 0.00599 0.58306 D29 -2.81352 0.00000 0.00000 0.00537 0.00534 -2.80818 D30 -2.98511 0.00000 0.00000 -0.00335 -0.00336 -2.98847 D31 -0.09251 -0.00001 0.00000 -0.00400 -0.00401 -0.09651 D32 -1.14943 0.00001 0.00000 -0.00440 -0.00438 -1.15382 D33 1.74317 0.00000 0.00000 -0.00506 -0.00503 1.73814 D34 -1.11907 -0.00003 0.00000 -0.01296 -0.01296 -1.13203 D35 1.12708 -0.00002 0.00000 -0.01207 -0.01204 1.11504 D36 -3.11807 -0.00001 0.00000 -0.01134 -0.01131 -3.12937 D37 1.00550 -0.00001 0.00000 -0.01460 -0.01462 0.99087 D38 -3.03153 -0.00001 0.00000 -0.01372 -0.01371 -3.04524 D39 -0.99350 0.00000 0.00000 -0.01298 -0.01297 -1.00647 D40 3.11935 -0.00001 0.00000 -0.01415 -0.01417 3.10518 D41 -0.91768 0.00000 0.00000 -0.01327 -0.01325 -0.93093 D42 1.12036 0.00001 0.00000 -0.01253 -0.01252 1.10784 D43 -0.00228 0.00000 0.00000 0.00421 0.00421 0.00193 D44 2.89081 -0.00001 0.00000 0.00375 0.00376 2.89457 D45 -2.89573 0.00001 0.00000 0.00472 0.00472 -2.89101 D46 -0.00265 0.00000 0.00000 0.00427 0.00427 0.00162 D47 -0.58519 -0.00001 0.00000 0.00619 0.00623 -0.57896 D48 2.98950 -0.00001 0.00000 -0.00357 -0.00356 2.98594 D49 1.15510 -0.00001 0.00000 -0.00411 -0.00413 1.15097 D50 2.80593 0.00000 0.00000 0.00652 0.00655 2.81248 D51 0.09743 0.00000 0.00000 -0.00324 -0.00324 0.09420 D52 -1.73697 -0.00001 0.00000 -0.00378 -0.00381 -1.74077 D53 1.13479 0.00001 0.00000 -0.01258 -0.01258 1.12221 D54 -1.11245 0.00001 0.00000 -0.01174 -0.01176 -1.12422 D55 3.13285 0.00001 0.00000 -0.01267 -0.01270 3.12015 D56 -0.98738 -0.00001 0.00000 -0.01497 -0.01495 -1.00233 D57 3.04856 0.00000 0.00000 -0.01413 -0.01413 3.03443 D58 1.01068 -0.00001 0.00000 -0.01506 -0.01507 0.99561 D59 -3.10178 -0.00001 0.00000 -0.01448 -0.01447 -3.11624 D60 0.93416 -0.00001 0.00000 -0.01364 -0.01365 0.92051 D61 -1.10372 -0.00001 0.00000 -0.01457 -0.01459 -1.11830 D62 2.36432 0.00004 0.00000 0.01782 0.01782 2.38214 D63 -1.79511 0.00006 0.00000 0.01791 0.01791 -1.77720 D64 0.29022 0.00000 0.00000 0.01716 0.01717 0.30739 D65 -2.36926 -0.00001 0.00000 -0.00977 -0.00976 -2.37902 D66 1.79117 -0.00003 0.00000 -0.01137 -0.01138 1.77979 D67 -0.29430 0.00001 0.00000 -0.01057 -0.01057 -0.30487 D68 -0.01060 0.00002 0.00000 0.01723 0.01723 0.00663 D69 1.76986 0.00001 0.00000 0.00599 0.00596 1.77582 D70 -1.92749 0.00001 0.00000 0.01554 0.01553 -1.91196 D71 -1.77529 -0.00001 0.00000 0.00443 0.00446 -1.77083 D72 0.00517 -0.00002 0.00000 -0.00681 -0.00681 -0.00164 D73 2.59101 -0.00001 0.00000 0.00274 0.00276 2.59376 D74 1.91003 0.00002 0.00000 0.01273 0.01275 1.92278 D75 -2.59269 0.00002 0.00000 0.00149 0.00148 -2.59121 D76 -0.00685 0.00002 0.00000 0.01104 0.01104 0.00419 D77 2.15894 0.00000 0.00000 0.00177 0.00172 2.16065 D78 0.18687 -0.00001 0.00000 -0.00009 -0.00008 0.18678 D79 -2.47724 0.00002 0.00000 0.00790 0.00792 -2.46933 D80 -2.15184 -0.00001 0.00000 -0.01417 -0.01410 -2.16595 D81 -0.17617 -0.00001 0.00000 -0.01717 -0.01717 -0.19334 D82 2.47678 -0.00001 0.00000 -0.00859 -0.00859 2.46820 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.068479 0.001800 NO RMS Displacement 0.014594 0.001200 NO Predicted change in Energy=-7.264005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114088 -0.777544 -0.611536 2 6 0 -2.117017 0.780268 -0.605018 3 6 0 -1.104279 1.365638 0.357134 4 6 0 -0.783305 0.705168 1.528839 5 6 0 -0.788574 -0.706302 1.529860 6 6 0 -1.112037 -1.366973 0.359140 7 1 0 -3.112893 -1.142028 -0.334576 8 1 0 -1.953397 1.177703 -1.615671 9 1 0 -0.964100 2.444170 0.303663 10 1 0 -0.313985 1.243689 2.348257 11 1 0 -0.324581 -1.247035 2.350868 12 1 0 -0.977332 -2.446314 0.307515 13 1 0 -1.934123 -1.166154 -1.622991 14 1 0 -3.112833 1.138433 -0.309608 15 6 0 2.579241 0.004115 0.172954 16 6 0 0.715133 0.688394 -0.872767 17 6 0 0.718154 -0.694898 -0.867530 18 1 0 2.881397 0.009568 1.223903 19 1 0 0.386857 1.338299 -1.672412 20 1 0 0.391886 -1.353696 -1.660574 21 1 0 3.465667 0.001050 -0.486076 22 8 0 1.780409 -1.141855 -0.085747 23 8 0 1.779219 1.145877 -0.098464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557829 0.000000 3 C 2.559544 1.514606 0.000000 4 C 2.924145 2.517493 1.382800 0.000000 5 C 2.519453 2.921020 2.401643 1.411480 0.000000 6 C 1.514512 2.559342 2.732623 2.402088 1.382643 7 H 1.098712 2.181773 3.286545 3.508764 3.011386 8 H 2.203883 1.098246 2.155987 3.388266 3.847162 9 H 3.541116 2.218893 1.088917 2.134917 3.385239 10 H 4.010752 3.491062 2.145695 1.087066 2.167365 11 H 3.492649 4.007499 3.377716 2.167315 1.087076 12 H 2.218482 3.541530 3.814388 3.385428 2.134807 13 H 1.098383 2.204150 3.319564 3.841908 3.385885 14 H 2.181656 1.098726 2.128487 2.999051 3.491257 15 C 4.822215 4.823121 3.931411 3.692779 3.699738 16 C 3.197140 2.846261 2.298168 2.830779 3.158944 17 C 2.844988 3.206746 3.011125 3.155495 2.831578 18 H 5.379894 5.378018 4.298353 3.742578 3.751635 19 H 3.443396 2.778509 2.518589 3.466719 3.977006 20 H 2.777109 3.458699 3.701950 3.973959 3.462872 21 H 5.635212 5.638057 4.843296 4.754937 4.760557 22 O 3.946680 4.376543 3.847739 3.548382 3.065871 23 O 4.372714 3.946000 2.927529 3.067388 3.560276 6 7 8 9 10 6 C 0.000000 7 H 2.129618 0.000000 8 H 3.329136 2.892540 0.000000 9 H 3.814417 4.229122 2.503295 0.000000 10 H 3.377726 4.552266 4.290076 2.458489 0.000000 11 H 2.145099 3.872638 4.926035 4.269078 2.490748 12 H 1.088939 2.583421 4.217209 4.890504 4.268581 13 H 2.155226 1.746452 2.343948 4.205636 4.919655 14 H 3.275282 2.280598 1.746893 2.588070 3.861202 15 C 3.942091 5.828518 5.012115 4.304209 3.826126 16 C 3.013416 4.277134 2.812895 2.699363 3.426723 17 C 2.303476 3.893699 3.347168 3.749055 3.894190 18 H 4.311635 6.299726 5.727386 4.643488 3.605231 19 H 3.700322 4.493337 2.346443 2.636837 4.082391 20 H 2.518175 3.753206 3.451137 4.485612 4.828602 21 H 4.851932 6.678850 5.659218 5.120094 4.885014 22 O 2.935105 4.899625 4.654280 4.532499 4.000210 23 O 3.857872 5.405832 4.029311 3.061546 3.221414 11 12 13 14 15 11 H 0.000000 12 H 2.457569 0.000000 13 H 4.288207 2.506215 0.000000 14 H 4.532432 4.218012 2.902663 0.000000 15 C 3.839383 4.321102 4.996540 5.824024 0.000000 16 C 3.901116 3.752852 3.319750 3.895255 2.244253 17 C 3.427861 2.706079 2.797745 4.283555 2.243852 18 H 3.623175 4.664860 5.716325 6.289419 1.093536 19 H 4.834964 4.483795 3.414919 3.760985 3.161008 20 H 4.076318 2.634758 2.333860 4.507646 3.160696 21 H 4.896115 5.134162 5.640272 6.678431 1.104573 22 O 3.221667 3.075940 4.020132 5.403115 1.420672 23 O 4.018859 4.546123 4.632341 4.896612 1.420326 16 17 18 19 20 16 C 0.000000 17 C 1.383305 0.000000 18 H 3.090232 3.090305 0.000000 19 H 1.081469 2.211670 4.046839 0.000000 20 H 2.212523 1.081382 4.046773 2.692026 0.000000 21 H 2.861365 2.859839 1.807062 3.560155 3.558498 22 O 2.259209 1.392602 2.062313 3.257401 2.110202 23 O 1.393239 2.259596 2.062681 2.110216 3.257722 21 22 23 21 H 0.000000 22 O 2.075232 0.000000 23 O 2.074845 2.287769 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081969 0.771873 -0.714599 2 6 0 2.083274 -0.785893 -0.700591 3 6 0 1.097407 -1.365297 0.292579 4 6 0 0.810383 -0.698762 1.469646 5 6 0 0.817315 0.712688 1.463655 6 6 0 1.108386 1.367280 0.281078 7 1 0 3.088613 1.136394 -0.467698 8 1 0 1.890745 -1.187990 -1.704282 9 1 0 0.954524 -2.443892 0.248329 10 1 0 0.363743 -1.232711 2.304585 11 1 0 0.377297 1.257980 2.294784 12 1 0 0.973531 2.446533 0.228025 13 1 0 1.873991 1.155827 -1.722453 14 1 0 3.086612 -1.143918 -0.431649 15 6 0 -2.588263 0.000095 0.205754 16 6 0 -0.755194 -0.691641 -0.888791 17 6 0 -0.756462 0.691663 -0.890198 18 1 0 -2.860655 0.000108 1.264822 19 1 0 -0.450362 -1.345824 -1.694209 20 1 0 -0.451934 1.346201 -1.695324 21 1 0 -3.492924 0.001128 -0.428018 22 8 0 -1.795719 1.143766 -0.080946 23 8 0 -1.797541 -1.144001 -0.082567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537992 0.9991326 0.9274659 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1719630944 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\endo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005540 -0.000097 0.001689 Ang= 0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584866 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008351 0.000078508 -0.000045568 2 6 -0.000019033 -0.000084107 -0.000016957 3 6 -0.000017573 0.000064284 -0.000017172 4 6 0.000032898 -0.000068967 0.000019917 5 6 -0.000006079 0.000054925 0.000035748 6 6 0.000026253 -0.000051521 -0.000028866 7 1 -0.000010650 0.000040573 0.000035977 8 1 0.000023349 -0.000028485 -0.000016263 9 1 0.000005225 0.000002379 0.000000024 10 1 -0.000006292 -0.000002316 0.000002680 11 1 -0.000002032 0.000001929 0.000001920 12 1 0.000002246 -0.000003106 0.000012852 13 1 -0.000014480 0.000013795 -0.000013644 14 1 -0.000014487 -0.000027046 -0.000003492 15 6 -0.000028593 -0.000063552 0.000027953 16 6 0.000052306 0.000110887 -0.000025079 17 6 -0.000093006 -0.000119112 0.000023992 18 1 -0.000017460 0.000024378 0.000000809 19 1 -0.000006447 0.000022797 0.000024682 20 1 -0.000005181 -0.000006008 0.000007683 21 1 -0.000013547 -0.000018001 0.000001806 22 8 0.000125217 0.000025182 -0.000043304 23 8 -0.000004284 0.000032585 0.000014302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125217 RMS 0.000039726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109294 RMS 0.000019068 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00066 0.00278 0.00342 0.00531 Eigenvalues --- 0.01346 0.01446 0.01494 0.01604 0.02307 Eigenvalues --- 0.02387 0.02527 0.02829 0.03212 0.03531 Eigenvalues --- 0.03622 0.04080 0.04362 0.04643 0.05176 Eigenvalues --- 0.05189 0.05468 0.07064 0.07199 0.07504 Eigenvalues --- 0.07512 0.07954 0.08524 0.09174 0.09462 Eigenvalues --- 0.09553 0.10213 0.10660 0.10966 0.11804 Eigenvalues --- 0.11868 0.12637 0.14567 0.18597 0.18954 Eigenvalues --- 0.23093 0.25505 0.25807 0.25892 0.28658 Eigenvalues --- 0.29174 0.29885 0.30411 0.31510 0.31912 Eigenvalues --- 0.31942 0.32769 0.33979 0.35269 0.35270 Eigenvalues --- 0.35973 0.36064 0.37356 0.38793 0.39102 Eigenvalues --- 0.41545 0.41597 0.43837 Eigenvectors required to have negative eigenvalues: R10 R16 D73 D75 D79 1 -0.56433 -0.55911 -0.17567 0.17419 0.15452 D82 R21 D28 D47 D19 1 -0.15265 0.12353 0.11835 -0.11682 -0.11251 RFO step: Lambda0=1.834707076D-08 Lambda=-3.38391697D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00554238 RMS(Int)= 0.00001760 Iteration 2 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94387 -0.00009 0.00000 -0.00034 -0.00034 2.94353 R2 2.86201 0.00005 0.00000 0.00024 0.00024 2.86225 R3 2.07626 0.00001 0.00000 0.00002 0.00002 2.07629 R4 2.07564 0.00000 0.00000 -0.00012 -0.00012 2.07553 R5 2.86219 0.00005 0.00000 0.00005 0.00005 2.86224 R6 2.07538 0.00001 0.00000 0.00014 0.00014 2.07553 R7 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R8 2.61311 0.00005 0.00000 -0.00005 -0.00005 2.61306 R9 2.05776 0.00000 0.00000 0.00002 0.00002 2.05777 R10 4.34291 -0.00001 0.00000 0.00578 0.00578 4.34868 R11 2.66731 -0.00004 0.00000 -0.00010 -0.00010 2.66721 R12 2.05426 0.00000 0.00000 0.00002 0.00002 2.05428 R13 2.61282 0.00004 0.00000 0.00026 0.00026 2.61307 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.05780 0.00000 0.00000 -0.00002 -0.00002 2.05777 R16 4.35294 0.00000 0.00000 -0.00510 -0.00510 4.34784 R17 2.06648 -0.00001 0.00000 0.00008 0.00008 2.06656 R18 2.08734 -0.00001 0.00000 -0.00009 -0.00009 2.08725 R19 2.68468 -0.00004 0.00000 -0.00032 -0.00032 2.68436 R20 2.68403 0.00003 0.00000 0.00042 0.00042 2.68445 R21 2.61407 0.00011 0.00000 0.00021 0.00020 2.61427 R22 2.04368 0.00000 0.00000 -0.00012 -0.00012 2.04356 R23 2.63284 0.00000 0.00000 -0.00073 -0.00073 2.63211 R24 2.04352 0.00000 0.00000 0.00004 0.00004 2.04355 R25 2.63164 0.00004 0.00000 0.00052 0.00052 2.63216 A1 1.96898 0.00002 0.00000 0.00022 0.00020 1.96918 A2 1.90601 -0.00003 0.00000 -0.00040 -0.00040 1.90561 A3 1.93688 -0.00001 0.00000 -0.00023 -0.00023 1.93665 A4 1.88683 0.00000 0.00000 -0.00085 -0.00084 1.88599 A5 1.92207 0.00001 0.00000 0.00065 0.00066 1.92273 A6 1.83766 0.00001 0.00000 0.00060 0.00060 1.83826 A7 1.96913 0.00002 0.00000 0.00007 0.00005 1.96918 A8 1.93665 -0.00002 0.00000 0.00001 0.00002 1.93667 A9 1.90584 -0.00003 0.00000 -0.00025 -0.00024 1.90559 A10 1.92315 0.00001 0.00000 -0.00039 -0.00039 1.92276 A11 1.88519 0.00001 0.00000 0.00076 0.00077 1.88595 A12 1.83846 0.00001 0.00000 -0.00019 -0.00020 1.83827 A13 2.10468 -0.00002 0.00000 0.00139 0.00138 2.10606 A14 2.02381 0.00002 0.00000 -0.00012 -0.00012 2.02370 A15 1.64637 0.00000 0.00000 -0.00243 -0.00243 1.64394 A16 2.07694 0.00000 0.00000 -0.00001 -0.00001 2.07693 A17 1.70011 0.00000 0.00000 -0.00172 -0.00172 1.69839 A18 1.73522 -0.00001 0.00000 0.00119 0.00119 1.73641 A19 2.06846 0.00001 0.00000 0.00049 0.00048 2.06894 A20 2.09707 0.00000 0.00000 -0.00040 -0.00040 2.09668 A21 2.09030 -0.00001 0.00000 -0.00007 -0.00006 2.09024 A22 2.06927 0.00000 0.00000 -0.00034 -0.00035 2.06893 A23 2.09021 0.00000 0.00000 0.00004 0.00004 2.09025 A24 2.09631 0.00000 0.00000 0.00036 0.00037 2.09667 A25 2.10773 -0.00002 0.00000 -0.00164 -0.00165 2.10608 A26 2.02330 0.00002 0.00000 0.00039 0.00039 2.02369 A27 1.64169 0.00000 0.00000 0.00228 0.00228 1.64397 A28 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A29 1.69674 0.00001 0.00000 0.00180 0.00181 1.69855 A30 1.73723 0.00000 0.00000 -0.00109 -0.00108 1.73614 A31 1.93016 0.00001 0.00000 -0.00013 -0.00013 1.93003 A32 1.91176 0.00001 0.00000 0.00047 0.00048 1.91224 A33 1.91270 -0.00003 0.00000 -0.00051 -0.00051 1.91219 A34 1.91809 -0.00003 0.00000 -0.00015 -0.00015 1.91794 A35 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 A36 1.87226 0.00004 0.00000 0.00036 0.00035 1.87261 A37 1.86961 -0.00001 0.00000 -0.00130 -0.00131 1.86830 A38 1.54910 -0.00001 0.00000 -0.00298 -0.00297 1.54612 A39 1.78284 0.00001 0.00000 0.00199 0.00200 1.78484 A40 2.21981 0.00001 0.00000 0.00108 0.00107 2.22089 A41 1.90137 0.00000 0.00000 0.00021 0.00021 1.90158 A42 2.03246 0.00000 0.00000 0.00016 0.00016 2.03262 A43 1.86716 -0.00001 0.00000 0.00131 0.00130 1.86846 A44 1.54386 0.00000 0.00000 0.00218 0.00218 1.54604 A45 1.78591 0.00003 0.00000 -0.00110 -0.00109 1.78482 A46 2.22154 0.00001 0.00000 -0.00064 -0.00064 2.22090 A47 1.90153 -0.00002 0.00000 0.00001 0.00000 1.90154 A48 2.03343 0.00001 0.00000 -0.00082 -0.00082 2.03262 A49 1.84652 0.00000 0.00000 0.00081 0.00080 1.84732 A50 1.84672 -0.00001 0.00000 0.00056 0.00056 1.84728 D1 0.01334 0.00000 0.00000 -0.01325 -0.01325 0.00009 D2 2.18115 0.00000 0.00000 -0.01371 -0.01371 2.16744 D3 -2.08310 0.00000 0.00000 -0.01409 -0.01409 -2.09719 D4 2.11189 -0.00001 0.00000 -0.01446 -0.01446 2.09743 D5 -2.00349 0.00000 0.00000 -0.01492 -0.01492 -2.01841 D6 0.01545 -0.00001 0.00000 -0.01529 -0.01529 0.00015 D7 -2.15311 -0.00002 0.00000 -0.01410 -0.01410 -2.16721 D8 0.01470 -0.00001 0.00000 -0.01455 -0.01455 0.00014 D9 2.03363 -0.00002 0.00000 -0.01493 -0.01493 2.01870 D10 0.54023 0.00000 0.00000 0.01018 0.01018 0.55041 D11 -3.01231 -0.00001 0.00000 0.00692 0.00693 -3.00538 D12 -1.22053 0.00000 0.00000 0.00694 0.00695 -1.21358 D13 -1.56929 0.00002 0.00000 0.01113 0.01113 -1.55817 D14 1.16136 0.00002 0.00000 0.00787 0.00787 1.16923 D15 2.95313 0.00002 0.00000 0.00789 0.00790 2.96103 D16 2.71480 0.00000 0.00000 0.01053 0.01053 2.72533 D17 -0.83774 -0.00001 0.00000 0.00728 0.00728 -0.83046 D18 0.95404 0.00000 0.00000 0.00730 0.00730 0.96134 D19 -0.56082 0.00001 0.00000 0.01028 0.01028 -0.55053 D20 2.99824 0.00001 0.00000 0.00709 0.00709 3.00533 D21 1.20622 0.00001 0.00000 0.00702 0.00702 1.21324 D22 -2.73602 0.00002 0.00000 0.01052 0.01052 -2.72550 D23 0.82304 0.00001 0.00000 0.00732 0.00733 0.83037 D24 -0.96898 0.00002 0.00000 0.00726 0.00725 -0.96173 D25 1.54745 -0.00001 0.00000 0.01053 0.01053 1.55799 D26 -1.17667 -0.00001 0.00000 0.00734 0.00734 -1.16933 D27 -2.96869 -0.00001 0.00000 0.00727 0.00727 -2.96143 D28 0.58306 -0.00001 0.00000 -0.00209 -0.00210 0.58096 D29 -2.80818 0.00000 0.00000 -0.00200 -0.00200 -2.81018 D30 -2.98847 0.00000 0.00000 0.00118 0.00118 -2.98729 D31 -0.09651 0.00001 0.00000 0.00128 0.00128 -0.09524 D32 -1.15382 -0.00001 0.00000 0.00153 0.00154 -1.15228 D33 1.73814 0.00000 0.00000 0.00163 0.00163 1.73977 D34 -1.13203 0.00002 0.00000 0.00505 0.00505 -1.12698 D35 1.11504 0.00002 0.00000 0.00479 0.00480 1.11984 D36 -3.12937 0.00002 0.00000 0.00444 0.00444 -3.12493 D37 0.99087 0.00000 0.00000 0.00569 0.00569 0.99656 D38 -3.04524 0.00001 0.00000 0.00544 0.00544 -3.03980 D39 -1.00647 0.00000 0.00000 0.00508 0.00508 -1.00139 D40 3.10518 0.00000 0.00000 0.00552 0.00552 3.11070 D41 -0.93093 0.00001 0.00000 0.00526 0.00526 -0.92567 D42 1.10784 0.00000 0.00000 0.00490 0.00491 1.11275 D43 0.00193 0.00000 0.00000 -0.00191 -0.00191 0.00002 D44 2.89457 0.00001 0.00000 -0.00158 -0.00158 2.89299 D45 -2.89101 -0.00001 0.00000 -0.00196 -0.00196 -2.89297 D46 0.00162 0.00000 0.00000 -0.00163 -0.00163 -0.00001 D47 -0.57896 0.00001 0.00000 -0.00199 -0.00198 -0.58095 D48 2.98594 0.00001 0.00000 0.00129 0.00129 2.98722 D49 1.15097 0.00000 0.00000 0.00147 0.00147 1.15243 D50 2.81248 0.00000 0.00000 -0.00227 -0.00227 2.81021 D51 0.09420 0.00000 0.00000 0.00100 0.00100 0.09520 D52 -1.74077 0.00000 0.00000 0.00119 0.00118 -1.73959 D53 1.12221 -0.00001 0.00000 0.00491 0.00491 1.12712 D54 -1.12422 -0.00001 0.00000 0.00451 0.00451 -1.11971 D55 3.12015 -0.00002 0.00000 0.00494 0.00493 3.12508 D56 -1.00233 0.00001 0.00000 0.00585 0.00585 -0.99647 D57 3.03443 0.00000 0.00000 0.00545 0.00545 3.03988 D58 0.99561 0.00000 0.00000 0.00587 0.00587 1.00149 D59 -3.11624 0.00001 0.00000 0.00564 0.00564 -3.11060 D60 0.92051 0.00000 0.00000 0.00524 0.00524 0.92575 D61 -1.11830 0.00000 0.00000 0.00567 0.00566 -1.11264 D62 2.38214 -0.00002 0.00000 -0.00661 -0.00661 2.37553 D63 -1.77720 -0.00002 0.00000 -0.00655 -0.00655 -1.78375 D64 0.30739 -0.00001 0.00000 -0.00647 -0.00647 0.30092 D65 -2.37902 -0.00001 0.00000 0.00340 0.00340 -2.37562 D66 1.77979 -0.00001 0.00000 0.00391 0.00391 1.78370 D67 -0.30487 0.00000 0.00000 0.00390 0.00389 -0.30098 D68 0.00663 -0.00001 0.00000 -0.00669 -0.00669 -0.00006 D69 1.77582 -0.00001 0.00000 -0.00297 -0.00297 1.77285 D70 -1.91196 -0.00003 0.00000 -0.00606 -0.00606 -1.91802 D71 -1.77083 0.00001 0.00000 -0.00212 -0.00211 -1.77294 D72 -0.00164 0.00001 0.00000 0.00161 0.00161 -0.00003 D73 2.59376 -0.00001 0.00000 -0.00148 -0.00148 2.59228 D74 1.92278 0.00000 0.00000 -0.00493 -0.00493 1.91785 D75 -2.59121 0.00000 0.00000 -0.00121 -0.00121 -2.59242 D76 0.00419 -0.00002 0.00000 -0.00429 -0.00429 -0.00010 D77 2.16065 -0.00001 0.00000 -0.00029 -0.00030 2.16035 D78 0.18678 0.00000 0.00000 0.00016 0.00016 0.18695 D79 -2.46933 -0.00001 0.00000 -0.00264 -0.00263 -2.47196 D80 -2.16595 0.00003 0.00000 0.00558 0.00559 -2.16035 D81 -0.19334 0.00003 0.00000 0.00655 0.00655 -0.18679 D82 2.46820 0.00001 0.00000 0.00386 0.00386 2.47206 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.025967 0.001800 NO RMS Displacement 0.005543 0.001200 NO Predicted change in Energy=-1.689929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115538 -0.779017 -0.607751 2 6 0 -2.115731 0.778632 -0.608171 3 6 0 -1.107889 1.366582 0.357581 4 6 0 -0.785066 0.706287 1.528846 5 6 0 -0.784945 -0.705139 1.529285 6 6 0 -1.107631 -1.366200 0.358410 7 1 0 -3.112780 -1.140099 -0.320835 8 1 0 -1.944720 1.171319 -1.619537 9 1 0 -0.970613 2.445529 0.304755 10 1 0 -0.318230 1.246204 2.348779 11 1 0 -0.318014 -1.244478 2.349546 12 1 0 -0.970122 -2.445148 0.306205 13 1 0 -1.944284 -1.172188 -1.618889 14 1 0 -3.113027 1.139603 -0.321295 15 6 0 2.578606 -0.000098 0.173860 16 6 0 0.716606 0.691372 -0.871624 17 6 0 0.716473 -0.692038 -0.871111 18 1 0 2.876463 0.000260 1.226092 19 1 0 0.388704 1.345638 -1.667771 20 1 0 0.388420 -1.346839 -1.666755 21 1 0 3.467770 -0.000361 -0.481397 22 8 0 1.780431 -1.144179 -0.094147 23 8 0 1.780534 1.143931 -0.094913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557649 0.000000 3 C 2.559456 1.514631 0.000000 4 C 2.922555 2.518481 1.382774 0.000000 5 C 2.518504 2.922549 2.401919 1.411426 0.000000 6 C 1.514638 2.559464 2.732783 2.401910 1.382779 7 H 1.098724 2.181330 3.280745 3.499816 3.005155 8 H 2.203792 1.098321 2.155786 3.387236 3.844640 9 H 3.541357 2.218845 1.088927 2.134898 3.385359 10 H 4.009103 3.491875 2.145442 1.087078 2.167287 11 H 3.491898 4.009096 3.377789 2.167295 1.087078 12 H 2.218848 3.541365 3.814565 3.385357 2.134912 13 H 1.098322 2.203780 3.324356 3.844566 3.387212 14 H 2.181317 1.098725 2.129077 3.005026 3.499670 15 C 4.822097 4.822323 3.935965 3.694491 3.694284 16 C 3.201985 2.845901 2.301224 2.831518 3.157414 17 C 2.845559 3.202091 3.012623 3.157487 2.831312 18 H 5.374972 5.375164 4.300722 3.741248 3.741046 19 H 3.450945 2.777848 2.518388 3.464803 3.975463 20 H 2.777358 3.450942 3.701287 3.975457 3.464569 21 H 5.638758 5.639005 4.848615 4.756789 4.756589 22 O 3.946606 4.375100 3.853618 3.555292 3.067481 23 O 4.374941 3.946867 2.932118 3.067643 3.555104 6 7 8 9 10 6 C 0.000000 7 H 2.129112 0.000000 8 H 3.324455 2.897179 0.000000 9 H 3.814568 4.223384 2.505074 0.000000 10 H 3.377778 4.542114 4.289361 2.458052 0.000000 11 H 2.145445 3.866852 4.922994 4.268865 2.490682 12 H 1.088927 2.585985 4.211551 4.890677 4.268859 13 H 2.155769 1.746813 2.343507 4.211451 4.922912 14 H 3.280650 2.279703 1.746820 2.585985 3.866724 15 C 3.935561 5.825479 5.004895 4.312214 3.830823 16 C 3.012379 4.280403 2.805776 2.703264 3.427786 17 C 2.300775 3.894450 3.333795 3.751432 3.898087 18 H 4.300360 6.290027 5.719510 4.650613 3.608167 19 H 3.701147 4.500390 2.340424 2.635974 4.079499 20 H 2.517903 3.756680 3.433204 4.485072 4.831950 21 H 4.848204 6.680451 5.653605 5.128319 4.888518 22 O 2.931723 4.898460 4.643823 4.540194 4.010760 23 O 3.853279 5.404846 4.025264 3.069643 3.222872 11 12 13 14 15 11 H 0.000000 12 H 2.458068 0.000000 13 H 4.289342 2.505076 0.000000 14 H 4.541952 4.223298 2.897256 0.000000 15 C 3.830470 4.311526 5.004426 5.825701 0.000000 16 C 3.897934 3.751012 3.333406 3.894850 2.244597 17 C 3.427533 2.702603 2.805235 4.280453 2.244613 18 H 3.607798 4.649993 5.719105 6.290191 1.093577 19 H 4.831872 4.484757 3.432881 3.757335 3.162006 20 H 4.079240 2.635240 2.339723 4.500310 3.162038 21 H 4.888172 5.127590 5.653087 6.680721 1.104524 22 O 3.222602 3.068931 4.024813 5.404922 1.420505 23 O 4.010459 4.539658 4.643402 4.898797 1.420549 16 17 18 19 20 16 C 0.000000 17 C 1.383411 0.000000 18 H 3.089180 3.089190 0.000000 19 H 1.081403 2.212289 4.046410 0.000000 20 H 2.212294 1.081402 4.046430 2.692477 0.000000 21 H 2.863508 2.863552 1.806976 3.563684 3.563772 22 O 2.259523 1.392878 2.062537 3.257665 2.109943 23 O 1.392851 2.259534 2.062546 2.109919 3.257698 21 22 23 21 H 0.000000 22 O 2.074945 0.000000 23 O 2.074978 2.288110 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082627 0.779119 -0.707134 2 6 0 2.082962 -0.778530 -0.707338 3 6 0 1.103038 -1.366435 0.286757 4 6 0 0.813574 -0.706000 1.466630 5 6 0 0.813324 0.705426 1.466872 6 6 0 1.102532 1.366348 0.287203 7 1 0 3.087586 1.140338 -0.448732 8 1 0 1.883312 -1.171380 -1.713378 9 1 0 0.964423 -2.445402 0.238008 10 1 0 0.370286 -1.245843 2.299579 11 1 0 0.369845 1.244839 2.299997 12 1 0 0.963488 2.445275 0.238773 13 1 0 1.882661 1.172127 -1.713052 14 1 0 3.088046 -1.139364 -0.448874 15 6 0 -2.587326 -0.000132 0.207704 16 6 0 -0.755727 -0.691578 -0.890186 17 6 0 -0.755717 0.691833 -0.889874 18 1 0 -2.855153 -0.000366 1.267978 19 1 0 -0.450523 -1.345928 -1.695239 20 1 0 -0.450478 1.346549 -1.694615 21 1 0 -3.494756 -0.000049 -0.422013 22 8 0 -1.797204 1.143986 -0.083046 23 8 0 -1.797103 -1.144124 -0.083483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534114 0.9991021 0.9274741 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1505304314 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\endo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002062 0.000023 -0.000584 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586529 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001901 -0.000006027 0.000001429 2 6 0.000002353 0.000003567 0.000002222 3 6 0.000000612 -0.000002792 0.000000849 4 6 0.000001026 0.000001093 -0.000002471 5 6 -0.000006392 -0.000001465 0.000004934 6 6 0.000004421 0.000001810 -0.000008949 7 1 0.000001405 -0.000001665 -0.000002065 8 1 0.000001457 0.000001218 0.000000490 9 1 0.000002977 -0.000000505 -0.000004560 10 1 -0.000001775 0.000000588 0.000000455 11 1 -0.000002593 0.000000160 0.000000511 12 1 -0.000003740 -0.000000244 0.000001002 13 1 -0.000000504 -0.000002197 -0.000000183 14 1 0.000000739 0.000002673 -0.000003923 15 6 -0.000007245 0.000012868 -0.000010421 16 6 0.000000760 -0.000003143 0.000002240 17 6 0.000013570 0.000008063 0.000016304 18 1 -0.000002198 -0.000000743 -0.000000320 19 1 -0.000002513 0.000000861 0.000003135 20 1 0.000007530 0.000002213 -0.000003843 21 1 0.000001396 0.000001424 0.000002716 22 8 -0.000011318 -0.000011747 -0.000000971 23 8 0.000001935 -0.000006009 0.000001421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016304 RMS 0.000004854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011518 RMS 0.000002522 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00063 0.00234 0.00322 0.00532 Eigenvalues --- 0.01345 0.01445 0.01494 0.01605 0.02307 Eigenvalues --- 0.02394 0.02528 0.02816 0.03209 0.03534 Eigenvalues --- 0.03625 0.04080 0.04362 0.04640 0.05164 Eigenvalues --- 0.05189 0.05466 0.06927 0.07198 0.07492 Eigenvalues --- 0.07504 0.07956 0.08524 0.09155 0.09467 Eigenvalues --- 0.09542 0.10234 0.10660 0.10968 0.11804 Eigenvalues --- 0.11868 0.12640 0.14567 0.18598 0.18942 Eigenvalues --- 0.23092 0.25501 0.25825 0.25893 0.28656 Eigenvalues --- 0.29190 0.29885 0.30411 0.31510 0.31912 Eigenvalues --- 0.31931 0.32771 0.33984 0.35269 0.35270 Eigenvalues --- 0.35973 0.36064 0.37362 0.38793 0.39102 Eigenvalues --- 0.41544 0.41599 0.43837 Eigenvectors required to have negative eigenvalues: R10 R16 D73 D75 D79 1 -0.56452 -0.55985 -0.17487 0.17423 0.15463 D82 R21 D28 D47 D71 1 -0.15379 0.12326 0.11804 -0.11647 -0.11232 RFO step: Lambda0=1.125285871D-10 Lambda=-1.56233795D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016126 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94353 0.00000 0.00000 0.00002 0.00002 2.94355 R2 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R3 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R4 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R5 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R6 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R7 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R8 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34868 -0.00001 0.00000 -0.00013 -0.00013 4.34855 R11 2.66721 0.00000 0.00000 0.00001 0.00001 2.66722 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61307 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34784 0.00001 0.00000 0.00022 0.00022 4.34806 R17 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R18 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R19 2.68436 0.00000 0.00000 0.00005 0.00005 2.68441 R20 2.68445 -0.00001 0.00000 -0.00006 -0.00006 2.68439 R21 2.61427 0.00000 0.00000 -0.00002 -0.00002 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R23 2.63211 -0.00001 0.00000 0.00001 0.00001 2.63211 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63216 -0.00001 0.00000 -0.00004 -0.00004 2.63212 A1 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A2 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A3 1.93665 0.00000 0.00000 0.00001 0.00001 1.93666 A4 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A5 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A6 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A7 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A8 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A9 1.90559 0.00000 0.00000 0.00003 0.00003 1.90562 A10 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A11 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A12 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83824 A13 2.10606 0.00000 0.00000 0.00002 0.00002 2.10608 A14 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02369 A15 1.64394 0.00000 0.00000 -0.00004 -0.00004 1.64390 A16 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A17 1.69839 0.00000 0.00000 0.00006 0.00006 1.69845 A18 1.73641 0.00000 0.00000 -0.00010 -0.00010 1.73632 A19 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A20 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A21 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A22 2.06893 0.00000 0.00000 0.00000 0.00000 2.06892 A23 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A24 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A25 2.10608 0.00000 0.00000 -0.00002 -0.00002 2.10606 A26 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A27 1.64397 0.00000 0.00000 0.00002 0.00002 1.64399 A28 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A29 1.69855 0.00000 0.00000 -0.00003 -0.00003 1.69852 A30 1.73614 0.00000 0.00000 0.00007 0.00007 1.73622 A31 1.93003 0.00000 0.00000 0.00001 0.00001 1.93004 A32 1.91224 0.00000 0.00000 -0.00005 -0.00005 1.91219 A33 1.91219 0.00000 0.00000 0.00001 0.00001 1.91221 A34 1.91794 0.00000 0.00000 0.00001 0.00001 1.91796 A35 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A36 1.87261 0.00001 0.00000 0.00000 0.00000 1.87261 A37 1.86830 0.00000 0.00000 0.00003 0.00003 1.86833 A38 1.54612 0.00000 0.00000 -0.00007 -0.00007 1.54605 A39 1.78484 0.00000 0.00000 0.00001 0.00001 1.78484 A40 2.22089 0.00000 0.00000 0.00001 0.00001 2.22090 A41 1.90158 0.00000 0.00000 -0.00001 -0.00001 1.90157 A42 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A43 1.86846 0.00000 0.00000 -0.00003 -0.00003 1.86844 A44 1.54604 0.00000 0.00000 0.00004 0.00004 1.54608 A45 1.78482 0.00000 0.00000 -0.00001 -0.00001 1.78481 A46 2.22090 0.00000 0.00000 -0.00004 -0.00004 2.22086 A47 1.90154 0.00001 0.00000 0.00002 0.00002 1.90156 A48 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A49 1.84732 -0.00001 0.00000 -0.00010 -0.00010 1.84722 A50 1.84728 0.00000 0.00000 -0.00006 -0.00006 1.84722 D1 0.00009 0.00000 0.00000 -0.00013 -0.00013 -0.00004 D2 2.16744 0.00000 0.00000 -0.00016 -0.00016 2.16728 D3 -2.09719 0.00000 0.00000 -0.00017 -0.00017 -2.09736 D4 2.09743 0.00000 0.00000 -0.00015 -0.00015 2.09728 D5 -2.01841 0.00000 0.00000 -0.00018 -0.00018 -2.01859 D6 0.00015 0.00000 0.00000 -0.00019 -0.00019 -0.00004 D7 -2.16721 0.00000 0.00000 -0.00015 -0.00015 -2.16736 D8 0.00014 0.00000 0.00000 -0.00018 -0.00018 -0.00004 D9 2.01870 0.00000 0.00000 -0.00019 -0.00019 2.01851 D10 0.55041 0.00000 0.00000 0.00011 0.00011 0.55052 D11 -3.00538 0.00000 0.00000 0.00005 0.00005 -3.00534 D12 -1.21358 0.00000 0.00000 0.00014 0.00014 -1.21345 D13 -1.55817 0.00000 0.00000 0.00012 0.00012 -1.55805 D14 1.16923 0.00000 0.00000 0.00005 0.00005 1.16928 D15 2.96103 0.00000 0.00000 0.00014 0.00014 2.96117 D16 2.72533 0.00000 0.00000 0.00014 0.00014 2.72546 D17 -0.83046 0.00000 0.00000 0.00007 0.00007 -0.83039 D18 0.96134 0.00000 0.00000 0.00016 0.00016 0.96150 D19 -0.55053 0.00000 0.00000 0.00010 0.00010 -0.55043 D20 3.00533 0.00000 0.00000 0.00002 0.00002 3.00535 D21 1.21324 0.00000 0.00000 0.00015 0.00015 1.21339 D22 -2.72550 0.00000 0.00000 0.00012 0.00012 -2.72538 D23 0.83037 0.00000 0.00000 0.00004 0.00004 0.83040 D24 -0.96173 0.00000 0.00000 0.00017 0.00017 -0.96156 D25 1.55799 0.00000 0.00000 0.00015 0.00015 1.55813 D26 -1.16933 0.00000 0.00000 0.00007 0.00007 -1.16927 D27 -2.96143 0.00000 0.00000 0.00020 0.00020 -2.96123 D28 0.58096 0.00000 0.00000 -0.00004 -0.00004 0.58092 D29 -2.81018 0.00000 0.00000 -0.00002 -0.00002 -2.81019 D30 -2.98729 0.00000 0.00000 0.00004 0.00004 -2.98725 D31 -0.09524 0.00000 0.00000 0.00006 0.00006 -0.09517 D32 -1.15228 0.00000 0.00000 -0.00003 -0.00003 -1.15231 D33 1.73977 0.00000 0.00000 -0.00001 -0.00001 1.73976 D34 -1.12698 0.00000 0.00000 -0.00011 -0.00011 -1.12709 D35 1.11984 0.00000 0.00000 -0.00011 -0.00011 1.11973 D36 -3.12493 0.00000 0.00000 -0.00011 -0.00011 -3.12504 D37 0.99656 0.00000 0.00000 -0.00009 -0.00009 0.99648 D38 -3.03980 0.00000 0.00000 -0.00010 -0.00010 -3.03990 D39 -1.00139 0.00000 0.00000 -0.00009 -0.00009 -1.00148 D40 3.11070 0.00000 0.00000 -0.00007 -0.00007 3.11063 D41 -0.92567 0.00000 0.00000 -0.00008 -0.00008 -0.92575 D42 1.11275 0.00000 0.00000 -0.00007 -0.00007 1.11267 D43 0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 D44 2.89299 0.00000 0.00000 0.00000 0.00000 2.89299 D45 -2.89297 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D46 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D47 -0.58095 0.00000 0.00000 -0.00005 -0.00005 -0.58100 D48 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D49 1.15243 0.00000 0.00000 -0.00005 -0.00005 1.15238 D50 2.81021 0.00000 0.00000 -0.00004 -0.00004 2.81017 D51 0.09520 0.00000 0.00000 0.00003 0.00003 0.09523 D52 -1.73959 0.00000 0.00000 -0.00004 -0.00004 -1.73963 D53 1.12712 0.00000 0.00000 -0.00009 -0.00009 1.12703 D54 -1.11971 0.00000 0.00000 -0.00006 -0.00006 -1.11977 D55 3.12508 0.00000 0.00000 -0.00009 -0.00009 3.12499 D56 -0.99647 0.00000 0.00000 -0.00008 -0.00008 -0.99655 D57 3.03988 0.00000 0.00000 -0.00004 -0.00004 3.03984 D58 1.00149 0.00000 0.00000 -0.00007 -0.00007 1.00142 D59 -3.11060 0.00000 0.00000 -0.00009 -0.00009 -3.11069 D60 0.92575 0.00000 0.00000 -0.00005 -0.00005 0.92570 D61 -1.11264 0.00000 0.00000 -0.00008 -0.00008 -1.11272 D62 2.37553 0.00000 0.00000 0.00043 0.00043 2.37596 D63 -1.78375 0.00000 0.00000 0.00042 0.00042 -1.78333 D64 0.30092 0.00000 0.00000 0.00044 0.00044 0.30136 D65 -2.37562 0.00000 0.00000 -0.00031 -0.00031 -2.37593 D66 1.78370 0.00000 0.00000 -0.00034 -0.00034 1.78336 D67 -0.30098 0.00000 0.00000 -0.00036 -0.00036 -0.30134 D68 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D69 1.77285 0.00000 0.00000 0.00010 0.00010 1.77295 D70 -1.91802 0.00000 0.00000 0.00011 0.00011 -1.91790 D71 -1.77294 0.00000 0.00000 0.00016 0.00016 -1.77278 D72 -0.00003 0.00000 0.00000 0.00017 0.00017 0.00013 D73 2.59228 0.00000 0.00000 0.00018 0.00018 2.59246 D74 1.91785 0.00000 0.00000 0.00011 0.00011 1.91796 D75 -2.59242 0.00000 0.00000 0.00012 0.00012 -2.59230 D76 -0.00010 0.00000 0.00000 0.00013 0.00013 0.00003 D77 2.16035 0.00000 0.00000 0.00017 0.00017 2.16053 D78 0.18695 0.00000 0.00000 0.00015 0.00015 0.18709 D79 -2.47196 0.00000 0.00000 0.00010 0.00010 -2.47186 D80 -2.16035 0.00000 0.00000 -0.00031 -0.00031 -2.16067 D81 -0.18679 0.00000 0.00000 -0.00034 -0.00034 -0.18713 D82 2.47206 0.00000 0.00000 -0.00035 -0.00035 2.47171 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-7.755490D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0987 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,16) 2.3012 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4114 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0871 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3008 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8256 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.1836 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.9618 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.0594 -DE/DX = 0.0 ! ! A5 A(6,1,13) 110.1642 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.3244 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8255 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.9628 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.1825 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.1661 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.0571 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.325 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.6684 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.9492 -DE/DX = 0.0 ! ! A15 A(2,3,16) 94.1906 -DE/DX = 0.0 ! ! A16 A(4,3,9) 118.9993 -DE/DX = 0.0 ! ! A17 A(4,3,16) 97.3103 -DE/DX = 0.0 ! ! A18 A(9,3,16) 99.4892 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.5417 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.1307 -DE/DX = 0.0 ! ! A21 A(5,4,10) 119.7619 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.5407 -DE/DX = 0.0 ! ! A23 A(4,5,11) 119.7626 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.1306 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6695 -DE/DX = 0.0 ! ! A26 A(1,6,12) 115.949 -DE/DX = 0.0 ! ! A27 A(1,6,17) 94.1923 -DE/DX = 0.0 ! ! A28 A(5,6,12) 119.0002 -DE/DX = 0.0 ! ! A29 A(5,6,17) 97.3198 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4736 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5825 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5631 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5607 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8902 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8897 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2927 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.046 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5863 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.2635 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2475 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9523 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4604 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.055 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.5817 -DE/DX = 0.0 ! ! A45 A(6,17,22) 102.2627 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.248 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.95 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4604 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8434 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8413 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 124.185 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -120.1601 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 120.1739 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -115.6461 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 0.0088 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -124.1718 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 0.0082 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 115.6631 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 31.5359 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -172.1957 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -69.5332 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -89.2763 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 66.9921 -DE/DX = 0.0 ! ! D15 D(7,1,6,17) 169.6546 -DE/DX = 0.0 ! ! D16 D(13,1,6,5) 156.1497 -DE/DX = 0.0 ! ! D17 D(13,1,6,12) -47.5819 -DE/DX = 0.0 ! ! D18 D(13,1,6,17) 55.0806 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -31.5432 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 172.193 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 69.5136 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -156.1597 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) 47.5764 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) -55.1029 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) 89.266 -DE/DX = 0.0 ! ! D26 D(14,2,3,9) -66.9979 -DE/DX = 0.0 ! ! D27 D(14,2,3,16) -169.6772 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 33.2865 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) -161.0112 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -171.159 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) -5.4566 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) -66.0208 -DE/DX = 0.0 ! ! D33 D(16,3,4,10) 99.6815 -DE/DX = 0.0 ! ! D34 D(2,3,16,17) -64.5712 -DE/DX = 0.0 ! ! D35 D(2,3,16,19) 64.1621 -DE/DX = 0.0 ! ! D36 D(2,3,16,23) -179.0455 -DE/DX = 0.0 ! ! D37 D(4,3,16,17) 57.0989 -DE/DX = 0.0 ! ! D38 D(4,3,16,19) -174.1678 -DE/DX = 0.0 ! ! D39 D(4,3,16,23) -57.3754 -DE/DX = 0.0 ! ! D40 D(9,3,16,17) 178.2299 -DE/DX = 0.0 ! ! D41 D(9,3,16,19) -53.0368 -DE/DX = 0.0 ! ! D42 D(9,3,16,23) 63.7556 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 0.0013 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 165.7561 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) -165.7551 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) -0.0003 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -33.2857 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 171.1553 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 66.0296 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 161.0134 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 5.4545 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) -99.6712 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 64.5793 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -64.1548 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 179.054 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -57.0937 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) 174.1722 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 57.3809 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -178.2243 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 53.0417 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -63.7496 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.108 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.2015 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2416 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1128 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1985 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2449 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) -0.0036 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 101.5767 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -109.8944 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -101.5823 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0019 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5269 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 109.8849 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5348 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0059 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 123.7792 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7112 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.633 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -123.7792 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7024 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 141.6386 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.115538 -0.779017 -0.607751 2 6 0 -2.115731 0.778632 -0.608171 3 6 0 -1.107889 1.366582 0.357581 4 6 0 -0.785066 0.706287 1.528846 5 6 0 -0.784945 -0.705139 1.529285 6 6 0 -1.107631 -1.366200 0.358410 7 1 0 -3.112780 -1.140099 -0.320835 8 1 0 -1.944720 1.171319 -1.619537 9 1 0 -0.970613 2.445529 0.304755 10 1 0 -0.318230 1.246204 2.348779 11 1 0 -0.318014 -1.244478 2.349546 12 1 0 -0.970122 -2.445148 0.306205 13 1 0 -1.944284 -1.172188 -1.618889 14 1 0 -3.113027 1.139603 -0.321295 15 6 0 2.578606 -0.000098 0.173860 16 6 0 0.716606 0.691372 -0.871624 17 6 0 0.716473 -0.692038 -0.871111 18 1 0 2.876463 0.000260 1.226092 19 1 0 0.388704 1.345638 -1.667771 20 1 0 0.388420 -1.346839 -1.666755 21 1 0 3.467770 -0.000361 -0.481397 22 8 0 1.780431 -1.144179 -0.094147 23 8 0 1.780534 1.143931 -0.094913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557649 0.000000 3 C 2.559456 1.514631 0.000000 4 C 2.922555 2.518481 1.382774 0.000000 5 C 2.518504 2.922549 2.401919 1.411426 0.000000 6 C 1.514638 2.559464 2.732783 2.401910 1.382779 7 H 1.098724 2.181330 3.280745 3.499816 3.005155 8 H 2.203792 1.098321 2.155786 3.387236 3.844640 9 H 3.541357 2.218845 1.088927 2.134898 3.385359 10 H 4.009103 3.491875 2.145442 1.087078 2.167287 11 H 3.491898 4.009096 3.377789 2.167295 1.087078 12 H 2.218848 3.541365 3.814565 3.385357 2.134912 13 H 1.098322 2.203780 3.324356 3.844566 3.387212 14 H 2.181317 1.098725 2.129077 3.005026 3.499670 15 C 4.822097 4.822323 3.935965 3.694491 3.694284 16 C 3.201985 2.845901 2.301224 2.831518 3.157414 17 C 2.845559 3.202091 3.012623 3.157487 2.831312 18 H 5.374972 5.375164 4.300722 3.741248 3.741046 19 H 3.450945 2.777848 2.518388 3.464803 3.975463 20 H 2.777358 3.450942 3.701287 3.975457 3.464569 21 H 5.638758 5.639005 4.848615 4.756789 4.756589 22 O 3.946606 4.375100 3.853618 3.555292 3.067481 23 O 4.374941 3.946867 2.932118 3.067643 3.555104 6 7 8 9 10 6 C 0.000000 7 H 2.129112 0.000000 8 H 3.324455 2.897179 0.000000 9 H 3.814568 4.223384 2.505074 0.000000 10 H 3.377778 4.542114 4.289361 2.458052 0.000000 11 H 2.145445 3.866852 4.922994 4.268865 2.490682 12 H 1.088927 2.585985 4.211551 4.890677 4.268859 13 H 2.155769 1.746813 2.343507 4.211451 4.922912 14 H 3.280650 2.279703 1.746820 2.585985 3.866724 15 C 3.935561 5.825479 5.004895 4.312214 3.830823 16 C 3.012379 4.280403 2.805776 2.703264 3.427786 17 C 2.300775 3.894450 3.333795 3.751432 3.898087 18 H 4.300360 6.290027 5.719510 4.650613 3.608167 19 H 3.701147 4.500390 2.340424 2.635974 4.079499 20 H 2.517903 3.756680 3.433204 4.485072 4.831950 21 H 4.848204 6.680451 5.653605 5.128319 4.888518 22 O 2.931723 4.898460 4.643823 4.540194 4.010760 23 O 3.853279 5.404846 4.025264 3.069643 3.222872 11 12 13 14 15 11 H 0.000000 12 H 2.458068 0.000000 13 H 4.289342 2.505076 0.000000 14 H 4.541952 4.223298 2.897256 0.000000 15 C 3.830470 4.311526 5.004426 5.825701 0.000000 16 C 3.897934 3.751012 3.333406 3.894850 2.244597 17 C 3.427533 2.702603 2.805235 4.280453 2.244613 18 H 3.607798 4.649993 5.719105 6.290191 1.093577 19 H 4.831872 4.484757 3.432881 3.757335 3.162006 20 H 4.079240 2.635240 2.339723 4.500310 3.162038 21 H 4.888172 5.127590 5.653087 6.680721 1.104524 22 O 3.222602 3.068931 4.024813 5.404922 1.420505 23 O 4.010459 4.539658 4.643402 4.898797 1.420549 16 17 18 19 20 16 C 0.000000 17 C 1.383411 0.000000 18 H 3.089180 3.089190 0.000000 19 H 1.081403 2.212289 4.046410 0.000000 20 H 2.212294 1.081402 4.046430 2.692477 0.000000 21 H 2.863508 2.863552 1.806976 3.563684 3.563772 22 O 2.259523 1.392878 2.062537 3.257665 2.109943 23 O 1.392851 2.259534 2.062546 2.109919 3.257698 21 22 23 21 H 0.000000 22 O 2.074945 0.000000 23 O 2.074978 2.288110 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082627 0.779119 -0.707134 2 6 0 2.082962 -0.778530 -0.707338 3 6 0 1.103038 -1.366435 0.286757 4 6 0 0.813574 -0.706000 1.466630 5 6 0 0.813324 0.705426 1.466872 6 6 0 1.102532 1.366348 0.287203 7 1 0 3.087586 1.140338 -0.448732 8 1 0 1.883312 -1.171380 -1.713378 9 1 0 0.964423 -2.445402 0.238008 10 1 0 0.370286 -1.245843 2.299579 11 1 0 0.369845 1.244839 2.299997 12 1 0 0.963488 2.445275 0.238773 13 1 0 1.882661 1.172127 -1.713052 14 1 0 3.088046 -1.139364 -0.448874 15 6 0 -2.587326 -0.000132 0.207704 16 6 0 -0.755727 -0.691578 -0.890186 17 6 0 -0.755717 0.691833 -0.889874 18 1 0 -2.855153 -0.000366 1.267978 19 1 0 -0.450523 -1.345928 -1.695239 20 1 0 -0.450478 1.346549 -1.694615 21 1 0 -3.494756 -0.000049 -0.422013 22 8 0 -1.797204 1.143986 -0.083046 23 8 0 -1.797103 -1.144124 -0.083483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534114 0.9991021 0.9274741 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23678 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36267 -0.35120 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48731 0.50573 0.53040 Alpha virt. eigenvalues -- 0.53408 0.54681 0.57017 0.57365 0.58251 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69178 0.72548 0.73815 0.74715 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90401 0.91951 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98561 1.01138 Alpha virt. eigenvalues -- 1.05345 1.07609 1.12047 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25151 1.29001 Alpha virt. eigenvalues -- 1.31436 1.32933 1.39993 1.41503 1.44142 Alpha virt. eigenvalues -- 1.46299 1.48674 1.53315 1.56381 1.58415 Alpha virt. eigenvalues -- 1.62903 1.64400 1.67991 1.73240 1.74684 Alpha virt. eigenvalues -- 1.75981 1.79214 1.85800 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94419 1.96128 1.96312 1.98886 Alpha virt. eigenvalues -- 2.01311 2.01546 2.02325 2.05921 2.07781 Alpha virt. eigenvalues -- 2.09885 2.11358 2.18127 2.18378 2.23783 Alpha virt. eigenvalues -- 2.26188 2.27816 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44859 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55044 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69190 2.70149 2.75473 Alpha virt. eigenvalues -- 2.76765 2.80347 2.88865 2.89670 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01193 4.12428 4.12774 Alpha virt. eigenvalues -- 4.22314 4.28834 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075104 0.329151 -0.035093 -0.030117 -0.024794 0.371231 2 C 0.329151 5.075061 0.371242 -0.024798 -0.030116 -0.035091 3 C -0.035093 0.371242 4.996720 0.567556 -0.040457 -0.023076 4 C -0.030117 -0.024798 0.567556 4.863738 0.513853 -0.040449 5 C -0.024794 -0.030116 -0.040457 0.513853 4.863769 0.567540 6 C 0.371231 -0.035091 -0.023076 -0.040449 0.567540 4.996786 7 H 0.368635 -0.035154 0.002206 0.001827 -0.005804 -0.034283 8 H -0.028745 0.356915 -0.037702 0.003489 0.000899 0.001629 9 H 0.005215 -0.053190 0.361729 -0.038392 0.007059 0.000197 10 H -0.000116 0.005622 -0.049076 0.366953 -0.050072 0.005863 11 H 0.005622 -0.000116 0.005863 -0.050072 0.366956 -0.049076 12 H -0.053189 0.005215 0.000197 0.007059 -0.038390 0.361726 13 H 0.356910 -0.028747 0.001629 0.000899 0.003489 -0.037715 14 H -0.035159 0.368643 -0.034294 -0.005807 0.001828 0.002205 15 C 0.000003 0.000003 0.001061 0.002093 0.002094 0.001062 16 C -0.008678 -0.016319 0.108682 -0.014266 -0.027148 -0.005109 17 C -0.016344 -0.008676 -0.005094 -0.027138 -0.014293 0.108714 18 H -0.000003 -0.000003 0.000223 -0.000027 -0.000027 0.000224 19 H 0.000178 -0.002063 -0.025372 -0.000242 0.001155 0.001567 20 H -0.002068 0.000177 0.001566 0.001155 -0.000241 -0.025398 21 H 0.000003 0.000003 -0.000104 0.000173 0.000173 -0.000104 22 O 0.000367 0.000172 -0.000063 0.002494 0.001624 -0.020461 23 O 0.000172 0.000367 -0.020441 0.001625 0.002497 -0.000064 7 8 9 10 11 12 1 C 0.368635 -0.028745 0.005215 -0.000116 0.005622 -0.053189 2 C -0.035154 0.356915 -0.053190 0.005622 -0.000116 0.005215 3 C 0.002206 -0.037702 0.361729 -0.049076 0.005863 0.000197 4 C 0.001827 0.003489 -0.038392 0.366953 -0.050072 0.007059 5 C -0.005804 0.000899 0.007059 -0.050072 0.366956 -0.038390 6 C -0.034283 0.001629 0.000197 0.005863 -0.049076 0.361726 7 H 0.601475 0.004711 -0.000109 -0.000002 -0.000064 -0.000543 8 H 0.004711 0.625235 -0.001212 -0.000185 0.000016 -0.000165 9 H -0.000109 -0.001212 0.610159 -0.007911 -0.000146 -0.000003 10 H -0.000002 -0.000185 -0.007911 0.612041 -0.007056 -0.000146 11 H -0.000064 0.000016 -0.000146 -0.007056 0.612038 -0.007911 12 H -0.000543 -0.000165 -0.000003 -0.000146 -0.007911 0.610154 13 H -0.043448 -0.011488 -0.000165 0.000016 -0.000185 -0.001210 14 H -0.010680 -0.043449 -0.000542 -0.000064 -0.000002 -0.000109 15 C 0.000000 -0.000011 -0.000074 0.000109 0.000109 -0.000074 16 C 0.000388 -0.005285 -0.008919 0.000047 0.000247 0.000945 17 C 0.002107 0.000464 0.000944 0.000247 0.000046 -0.008933 18 H 0.000000 -0.000001 0.000003 0.000088 0.000088 0.000003 19 H 0.000014 0.007905 0.000008 -0.000105 0.000012 -0.000045 20 H -0.000275 -0.000510 -0.000045 0.000012 -0.000105 0.000006 21 H 0.000000 0.000001 0.000000 0.000002 0.000002 0.000000 22 O -0.000024 -0.000004 -0.000014 -0.000013 0.000455 0.000696 23 O -0.000001 0.000142 0.000694 0.000454 -0.000013 -0.000014 13 14 15 16 17 18 1 C 0.356910 -0.035159 0.000003 -0.008678 -0.016344 -0.000003 2 C -0.028747 0.368643 0.000003 -0.016319 -0.008676 -0.000003 3 C 0.001629 -0.034294 0.001061 0.108682 -0.005094 0.000223 4 C 0.000899 -0.005807 0.002093 -0.014266 -0.027138 -0.000027 5 C 0.003489 0.001828 0.002094 -0.027148 -0.014293 -0.000027 6 C -0.037715 0.002205 0.001062 -0.005109 0.108714 0.000224 7 H -0.043448 -0.010680 0.000000 0.000388 0.002107 0.000000 8 H -0.011488 -0.043449 -0.000011 -0.005285 0.000464 -0.000001 9 H -0.000165 -0.000542 -0.000074 -0.008919 0.000944 0.000003 10 H 0.000016 -0.000064 0.000109 0.000047 0.000247 0.000088 11 H -0.000185 -0.000002 0.000109 0.000247 0.000046 0.000088 12 H -0.001210 -0.000109 -0.000074 0.000945 -0.008933 0.000003 13 H 0.625258 0.004712 -0.000011 0.000464 -0.005292 -0.000001 14 H 0.004712 0.601482 0.000000 0.002105 0.000388 0.000000 15 C -0.000011 0.000000 4.653368 -0.062505 -0.062505 0.370044 16 C 0.000464 0.002105 -0.062505 4.925758 0.511375 0.005084 17 C -0.005292 0.000388 -0.062505 0.511375 4.925841 0.005084 18 H -0.000001 0.000000 0.370044 0.005084 0.005084 0.603124 19 H -0.000511 -0.000275 0.005511 0.363420 -0.045551 -0.000316 20 H 0.007917 0.000014 0.005511 -0.045544 0.363409 -0.000316 21 H 0.000001 0.000000 0.344933 0.005053 0.005052 -0.067661 22 O 0.000142 -0.000001 0.265674 -0.040895 0.232644 -0.034092 23 O -0.000004 -0.000024 0.265657 0.232668 -0.040891 -0.034090 19 20 21 22 23 1 C 0.000178 -0.002068 0.000003 0.000367 0.000172 2 C -0.002063 0.000177 0.000003 0.000172 0.000367 3 C -0.025372 0.001566 -0.000104 -0.000063 -0.020441 4 C -0.000242 0.001155 0.000173 0.002494 0.001625 5 C 0.001155 -0.000241 0.000173 0.001624 0.002497 6 C 0.001567 -0.025398 -0.000104 -0.020461 -0.000064 7 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 8 H 0.007905 -0.000510 0.000001 -0.000004 0.000142 9 H 0.000008 -0.000045 0.000000 -0.000014 0.000694 10 H -0.000105 0.000012 0.000002 -0.000013 0.000454 11 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 12 H -0.000045 0.000006 0.000000 0.000696 -0.000014 13 H -0.000511 0.007917 0.000001 0.000142 -0.000004 14 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 15 C 0.005511 0.005511 0.344933 0.265674 0.265657 16 C 0.363420 -0.045544 0.005053 -0.040895 0.232668 17 C -0.045551 0.363409 0.005052 0.232644 -0.040891 18 H -0.000316 -0.000316 -0.067661 -0.034092 -0.034090 19 H 0.566934 -0.000242 0.000720 0.002095 -0.034866 20 H -0.000242 0.566942 0.000720 -0.034861 0.002095 21 H 0.000720 0.000720 0.685929 -0.050463 -0.050457 22 O 0.002095 -0.034861 -0.050463 8.198888 -0.046009 23 O -0.034866 0.002095 -0.050457 -0.046009 8.198847 Mulliken charges: 1 1 C -0.278285 2 C -0.278298 3 C -0.147901 4 C -0.101605 5 C -0.101595 6 C -0.147915 7 H 0.149023 8 H 0.127350 9 H 0.124715 10 H 0.123294 11 H 0.123294 12 H 0.124731 13 H 0.127339 14 H 0.149027 15 C 0.207943 16 C 0.078432 17 C 0.078403 18 H 0.152570 19 H 0.160070 20 H 0.160080 21 H 0.126026 22 O -0.478353 23 O -0.478344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001923 2 C -0.001922 3 C -0.023187 4 C 0.021689 5 C 0.021700 6 C -0.023185 15 C 0.486540 16 C 0.238502 17 C 0.238483 22 O -0.478353 23 O -0.478344 Electronic spatial extent (au): = 1485.1188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= 0.0004 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5586 YY= -66.3033 ZZ= -62.1438 XY= 0.0003 XZ= -2.8256 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4433 YY= -2.3014 ZZ= 1.8581 XY= 0.0003 XZ= -2.8256 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7639 YYY= 0.0017 ZZZ= -0.9085 XYY= 4.0789 XXY= -0.0023 XXZ= 0.4520 XZZ= -11.0212 YZZ= -0.0029 YYZ= -2.8064 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8452 YYYY= -453.5196 ZZZZ= -374.8249 XXXY= 0.0112 XXXZ= -18.8493 YYYX= -0.0058 YYYZ= -0.0024 ZZZX= -10.3978 ZZZY= 0.0038 XXYY= -281.2116 XXZZ= -255.2186 YYZZ= -134.5003 XXYZ= -0.0024 YYXZ= -1.1877 ZZXY= 0.0000 N-N= 6.491505304314D+02 E-N=-2.463408745657D+03 KE= 4.958692028107D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RB3LYP|6-31G(d)|C9H12O2|HDA14|24-Ja n-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine||Title Card Required||0,1|C,-2.1155375633, -0.7790165617,-0.6077513682|C,-2.1157307308,0.7786324063,-0.6081713991 |C,-1.107889058,1.3665819511,0.3575811631|C,-0.7850664249,0.7062867829 ,1.5288458401|C,-0.7849445731,-0.7051392275,1.5292854577|C,-1.10763060 45,-1.366200494,0.3584099727|H,-3.1127800728,-1.1400992548,-0.32083491 16|H,-1.9447204342,1.1713187796,-1.6195373107|H,-0.9706132624,2.445528 7518,0.3047546888|H,-0.3182297555,1.2462042821,2.3487792097|H,-0.31801 40327,-1.244477672,2.3495462757|H,-0.9701216839,-2.4451482952,0.306204 6946|H,-1.9442839445,-1.1721882999,-1.6188888288|H,-3.1130269028,1.139 6031911,-0.3212949753|C,2.578606499,-0.0000981762,0.1738597775|C,0.716 6055637,0.6913724186,-0.8716236576|C,0.7164725898,-0.6920384346,-0.871 1105041|H,2.8764633535,0.0002602218,1.2260921082|H,0.3887037893,1.3456 379703,-1.6677705491|H,0.38842041,-1.3468385426,-1.6667548592|H,3.4677 698264,-0.0003605444,-0.4813966814|O,1.7804305623,-1.1441789277,-0.094 1469653|O,1.7805344494,1.143930675,-0.0949131778||Version=EM64W-G09Rev D.01|State=1-A|HF=-500.4905865|RMSD=4.904e-009|RMSF=4.854e-006|Dipole= -0.0623941,-0.0002001,-0.424756|Quadrupole=0.4498476,-1.7110501,1.2612 025,0.000314,2.1272344,0.0010489|PG=C01 [X(C9H12O2)]||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 30 minutes 33.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 24 14:46:56 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=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: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\endo\TS_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1155375633,-0.7790165617,-0.6077513682 C,0,-2.1157307308,0.7786324063,-0.6081713991 C,0,-1.107889058,1.3665819511,0.3575811631 C,0,-0.7850664249,0.7062867829,1.5288458401 C,0,-0.7849445731,-0.7051392275,1.5292854577 C,0,-1.1076306045,-1.366200494,0.3584099727 H,0,-3.1127800728,-1.1400992548,-0.3208349116 H,0,-1.9447204342,1.1713187796,-1.6195373107 H,0,-0.9706132624,2.4455287518,0.3047546888 H,0,-0.3182297555,1.2462042821,2.3487792097 H,0,-0.3180140327,-1.244477672,2.3495462757 H,0,-0.9701216839,-2.4451482952,0.3062046946 H,0,-1.9442839445,-1.1721882999,-1.6188888288 H,0,-3.1130269028,1.1396031911,-0.3212949753 C,0,2.578606499,-0.0000981762,0.1738597775 C,0,0.7166055637,0.6913724186,-0.8716236576 C,0,0.7164725898,-0.6920384346,-0.8711105041 H,0,2.8764633535,0.0002602218,1.2260921082 H,0,0.3887037893,1.3456379703,-1.6677705491 H,0,0.38842041,-1.3468385426,-1.6667548592 H,0,3.4677698264,-0.0003605444,-0.4813966814 O,0,1.7804305623,-1.1441789277,-0.0941469653 O,0,1.7805344494,1.143930675,-0.0949131778 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5146 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5146 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0987 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.3012 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4114 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3008 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8256 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.1836 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.9618 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.0594 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 110.1642 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.3244 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8255 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.9628 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.1825 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.1661 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 108.0571 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.325 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.6684 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.9492 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 94.1906 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 118.9993 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 97.3103 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 99.4892 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.5417 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.1307 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 119.7619 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.5407 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 119.7626 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.1306 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6695 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 115.949 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 94.1923 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 119.0002 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 97.3198 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.4736 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5825 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5631 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5607 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.8902 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.8897 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2927 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.046 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 88.5863 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 102.2635 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2475 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9523 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.4604 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.055 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 88.5817 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 102.2627 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.248 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.95 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.4604 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8434 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8413 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 124.185 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -120.1601 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 120.1739 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -115.6461 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 0.0088 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -124.1718 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 0.0082 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 115.6631 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 31.5359 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -172.1957 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) -69.5332 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -89.2763 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 66.9921 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,17) 169.6546 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 156.1497 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -47.5819 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,17) 55.0806 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -31.5432 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 172.193 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 69.5136 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -156.1597 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,9) 47.5764 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,16) -55.1029 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,4) 89.266 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,9) -66.9979 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,16) -169.6772 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 33.2865 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) -161.0112 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) -171.159 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,10) -5.4566 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) -66.0208 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,10) 99.6815 calculate D2E/DX2 analytically ! ! D34 D(2,3,16,17) -64.5712 calculate D2E/DX2 analytically ! ! D35 D(2,3,16,19) 64.1621 calculate D2E/DX2 analytically ! ! D36 D(2,3,16,23) -179.0455 calculate D2E/DX2 analytically ! ! D37 D(4,3,16,17) 57.0989 calculate D2E/DX2 analytically ! ! D38 D(4,3,16,19) -174.1678 calculate D2E/DX2 analytically ! ! D39 D(4,3,16,23) -57.3754 calculate D2E/DX2 analytically ! ! D40 D(9,3,16,17) 178.2299 calculate D2E/DX2 analytically ! ! D41 D(9,3,16,19) -53.0368 calculate D2E/DX2 analytically ! ! D42 D(9,3,16,23) 63.7556 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 0.0013 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) 165.7561 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) -165.7551 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) -0.0003 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.2857 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 171.1553 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 66.0296 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 161.0134 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 5.4545 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) -99.6712 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 64.5793 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -64.1548 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 179.054 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -57.0937 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) 174.1722 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 57.3809 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -178.2243 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 53.0417 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) -63.7496 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 136.108 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -102.2015 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 17.2416 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -136.1128 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 102.1985 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -17.2449 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) -0.0036 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 101.5767 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -109.8944 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -101.5823 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0019 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 148.5269 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 109.8849 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -148.5348 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0059 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 123.7792 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 10.7112 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -141.633 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -123.7792 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -10.7024 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 141.6386 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 -2.115538 -0.779017 -0.607751 2 6 0 -2.115731 0.778632 -0.608171 3 6 0 -1.107889 1.366582 0.357581 4 6 0 -0.785066 0.706287 1.528846 5 6 0 -0.784945 -0.705139 1.529285 6 6 0 -1.107631 -1.366200 0.358410 7 1 0 -3.112780 -1.140099 -0.320835 8 1 0 -1.944720 1.171319 -1.619537 9 1 0 -0.970613 2.445529 0.304755 10 1 0 -0.318230 1.246204 2.348779 11 1 0 -0.318014 -1.244478 2.349546 12 1 0 -0.970122 -2.445148 0.306205 13 1 0 -1.944284 -1.172188 -1.618889 14 1 0 -3.113027 1.139603 -0.321295 15 6 0 2.578606 -0.000098 0.173860 16 6 0 0.716606 0.691372 -0.871624 17 6 0 0.716473 -0.692038 -0.871111 18 1 0 2.876463 0.000260 1.226092 19 1 0 0.388704 1.345638 -1.667771 20 1 0 0.388420 -1.346839 -1.666755 21 1 0 3.467770 -0.000361 -0.481397 22 8 0 1.780431 -1.144179 -0.094147 23 8 0 1.780534 1.143931 -0.094913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557649 0.000000 3 C 2.559456 1.514631 0.000000 4 C 2.922555 2.518481 1.382774 0.000000 5 C 2.518504 2.922549 2.401919 1.411426 0.000000 6 C 1.514638 2.559464 2.732783 2.401910 1.382779 7 H 1.098724 2.181330 3.280745 3.499816 3.005155 8 H 2.203792 1.098321 2.155786 3.387236 3.844640 9 H 3.541357 2.218845 1.088927 2.134898 3.385359 10 H 4.009103 3.491875 2.145442 1.087078 2.167287 11 H 3.491898 4.009096 3.377789 2.167295 1.087078 12 H 2.218848 3.541365 3.814565 3.385357 2.134912 13 H 1.098322 2.203780 3.324356 3.844566 3.387212 14 H 2.181317 1.098725 2.129077 3.005026 3.499670 15 C 4.822097 4.822323 3.935965 3.694491 3.694284 16 C 3.201985 2.845901 2.301224 2.831518 3.157414 17 C 2.845559 3.202091 3.012623 3.157487 2.831312 18 H 5.374972 5.375164 4.300722 3.741248 3.741046 19 H 3.450945 2.777848 2.518388 3.464803 3.975463 20 H 2.777358 3.450942 3.701287 3.975457 3.464569 21 H 5.638758 5.639005 4.848615 4.756789 4.756589 22 O 3.946606 4.375100 3.853618 3.555292 3.067481 23 O 4.374941 3.946867 2.932118 3.067643 3.555104 6 7 8 9 10 6 C 0.000000 7 H 2.129112 0.000000 8 H 3.324455 2.897179 0.000000 9 H 3.814568 4.223384 2.505074 0.000000 10 H 3.377778 4.542114 4.289361 2.458052 0.000000 11 H 2.145445 3.866852 4.922994 4.268865 2.490682 12 H 1.088927 2.585985 4.211551 4.890677 4.268859 13 H 2.155769 1.746813 2.343507 4.211451 4.922912 14 H 3.280650 2.279703 1.746820 2.585985 3.866724 15 C 3.935561 5.825479 5.004895 4.312214 3.830823 16 C 3.012379 4.280403 2.805776 2.703264 3.427786 17 C 2.300775 3.894450 3.333795 3.751432 3.898087 18 H 4.300360 6.290027 5.719510 4.650613 3.608167 19 H 3.701147 4.500390 2.340424 2.635974 4.079499 20 H 2.517903 3.756680 3.433204 4.485072 4.831950 21 H 4.848204 6.680451 5.653605 5.128319 4.888518 22 O 2.931723 4.898460 4.643823 4.540194 4.010760 23 O 3.853279 5.404846 4.025264 3.069643 3.222872 11 12 13 14 15 11 H 0.000000 12 H 2.458068 0.000000 13 H 4.289342 2.505076 0.000000 14 H 4.541952 4.223298 2.897256 0.000000 15 C 3.830470 4.311526 5.004426 5.825701 0.000000 16 C 3.897934 3.751012 3.333406 3.894850 2.244597 17 C 3.427533 2.702603 2.805235 4.280453 2.244613 18 H 3.607798 4.649993 5.719105 6.290191 1.093577 19 H 4.831872 4.484757 3.432881 3.757335 3.162006 20 H 4.079240 2.635240 2.339723 4.500310 3.162038 21 H 4.888172 5.127590 5.653087 6.680721 1.104524 22 O 3.222602 3.068931 4.024813 5.404922 1.420505 23 O 4.010459 4.539658 4.643402 4.898797 1.420549 16 17 18 19 20 16 C 0.000000 17 C 1.383411 0.000000 18 H 3.089180 3.089190 0.000000 19 H 1.081403 2.212289 4.046410 0.000000 20 H 2.212294 1.081402 4.046430 2.692477 0.000000 21 H 2.863508 2.863552 1.806976 3.563684 3.563772 22 O 2.259523 1.392878 2.062537 3.257665 2.109943 23 O 1.392851 2.259534 2.062546 2.109919 3.257698 21 22 23 21 H 0.000000 22 O 2.074945 0.000000 23 O 2.074978 2.288110 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082627 0.779119 -0.707134 2 6 0 2.082962 -0.778530 -0.707338 3 6 0 1.103038 -1.366435 0.286757 4 6 0 0.813574 -0.706000 1.466630 5 6 0 0.813324 0.705426 1.466872 6 6 0 1.102532 1.366348 0.287203 7 1 0 3.087586 1.140338 -0.448732 8 1 0 1.883312 -1.171380 -1.713378 9 1 0 0.964423 -2.445402 0.238008 10 1 0 0.370286 -1.245843 2.299579 11 1 0 0.369845 1.244839 2.299997 12 1 0 0.963488 2.445275 0.238773 13 1 0 1.882661 1.172127 -1.713052 14 1 0 3.088046 -1.139364 -0.448874 15 6 0 -2.587326 -0.000132 0.207704 16 6 0 -0.755727 -0.691578 -0.890186 17 6 0 -0.755717 0.691833 -0.889874 18 1 0 -2.855153 -0.000366 1.267978 19 1 0 -0.450523 -1.345928 -1.695239 20 1 0 -0.450478 1.346549 -1.694615 21 1 0 -3.494756 -0.000049 -0.422013 22 8 0 -1.797204 1.143986 -0.083046 23 8 0 -1.797103 -1.144124 -0.083483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534114 0.9991021 0.9274741 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1505304314 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 2\endo\TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586529 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 9.84D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.52D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23678 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37954 -0.36267 -0.35120 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48731 0.50573 0.53040 Alpha virt. eigenvalues -- 0.53408 0.54681 0.57017 0.57365 0.58251 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69178 0.72548 0.73815 0.74715 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85909 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88806 0.89108 0.89725 0.90401 0.91951 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98561 1.01138 Alpha virt. eigenvalues -- 1.05345 1.07609 1.12047 1.12966 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25151 1.29001 Alpha virt. eigenvalues -- 1.31436 1.32933 1.39993 1.41503 1.44142 Alpha virt. eigenvalues -- 1.46299 1.48674 1.53315 1.56381 1.58415 Alpha virt. eigenvalues -- 1.62903 1.64400 1.67991 1.73240 1.74684 Alpha virt. eigenvalues -- 1.75981 1.79214 1.85800 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94419 1.96128 1.96312 1.98886 Alpha virt. eigenvalues -- 2.01311 2.01546 2.02325 2.05921 2.07781 Alpha virt. eigenvalues -- 2.09885 2.11358 2.18127 2.18378 2.23783 Alpha virt. eigenvalues -- 2.26188 2.27816 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44859 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55044 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69190 2.70149 2.75473 Alpha virt. eigenvalues -- 2.76765 2.80347 2.88865 2.89670 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01193 4.12428 4.12774 Alpha virt. eigenvalues -- 4.22314 4.28834 4.36077 4.37993 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075104 0.329151 -0.035093 -0.030117 -0.024794 0.371231 2 C 0.329151 5.075061 0.371242 -0.024798 -0.030116 -0.035091 3 C -0.035093 0.371242 4.996719 0.567556 -0.040457 -0.023076 4 C -0.030117 -0.024798 0.567556 4.863738 0.513853 -0.040449 5 C -0.024794 -0.030116 -0.040457 0.513853 4.863769 0.567539 6 C 0.371231 -0.035091 -0.023076 -0.040449 0.567539 4.996787 7 H 0.368635 -0.035154 0.002206 0.001827 -0.005804 -0.034283 8 H -0.028745 0.356915 -0.037702 0.003489 0.000899 0.001629 9 H 0.005215 -0.053190 0.361729 -0.038392 0.007059 0.000197 10 H -0.000116 0.005622 -0.049076 0.366953 -0.050072 0.005863 11 H 0.005622 -0.000116 0.005863 -0.050072 0.366956 -0.049076 12 H -0.053189 0.005215 0.000197 0.007059 -0.038390 0.361726 13 H 0.356910 -0.028747 0.001629 0.000899 0.003489 -0.037715 14 H -0.035159 0.368643 -0.034294 -0.005807 0.001828 0.002205 15 C 0.000003 0.000003 0.001061 0.002093 0.002094 0.001062 16 C -0.008678 -0.016319 0.108682 -0.014266 -0.027148 -0.005109 17 C -0.016344 -0.008676 -0.005094 -0.027138 -0.014293 0.108714 18 H -0.000003 -0.000003 0.000223 -0.000027 -0.000027 0.000224 19 H 0.000178 -0.002063 -0.025372 -0.000242 0.001155 0.001567 20 H -0.002068 0.000177 0.001566 0.001155 -0.000241 -0.025398 21 H 0.000003 0.000003 -0.000104 0.000173 0.000173 -0.000104 22 O 0.000367 0.000172 -0.000063 0.002494 0.001624 -0.020461 23 O 0.000172 0.000367 -0.020441 0.001625 0.002497 -0.000064 7 8 9 10 11 12 1 C 0.368635 -0.028745 0.005215 -0.000116 0.005622 -0.053189 2 C -0.035154 0.356915 -0.053190 0.005622 -0.000116 0.005215 3 C 0.002206 -0.037702 0.361729 -0.049076 0.005863 0.000197 4 C 0.001827 0.003489 -0.038392 0.366953 -0.050072 0.007059 5 C -0.005804 0.000899 0.007059 -0.050072 0.366956 -0.038390 6 C -0.034283 0.001629 0.000197 0.005863 -0.049076 0.361726 7 H 0.601475 0.004711 -0.000109 -0.000002 -0.000064 -0.000543 8 H 0.004711 0.625235 -0.001212 -0.000185 0.000016 -0.000165 9 H -0.000109 -0.001212 0.610159 -0.007911 -0.000146 -0.000003 10 H -0.000002 -0.000185 -0.007911 0.612041 -0.007056 -0.000146 11 H -0.000064 0.000016 -0.000146 -0.007056 0.612038 -0.007911 12 H -0.000543 -0.000165 -0.000003 -0.000146 -0.007911 0.610154 13 H -0.043448 -0.011488 -0.000165 0.000016 -0.000185 -0.001210 14 H -0.010680 -0.043449 -0.000542 -0.000064 -0.000002 -0.000109 15 C 0.000000 -0.000011 -0.000074 0.000109 0.000109 -0.000074 16 C 0.000388 -0.005285 -0.008919 0.000047 0.000247 0.000945 17 C 0.002107 0.000464 0.000944 0.000247 0.000046 -0.008933 18 H 0.000000 -0.000001 0.000003 0.000088 0.000088 0.000003 19 H 0.000014 0.007905 0.000008 -0.000105 0.000012 -0.000045 20 H -0.000275 -0.000510 -0.000045 0.000012 -0.000105 0.000006 21 H 0.000000 0.000001 0.000000 0.000002 0.000002 0.000000 22 O -0.000024 -0.000004 -0.000014 -0.000013 0.000455 0.000696 23 O -0.000001 0.000142 0.000694 0.000454 -0.000013 -0.000014 13 14 15 16 17 18 1 C 0.356910 -0.035159 0.000003 -0.008678 -0.016344 -0.000003 2 C -0.028747 0.368643 0.000003 -0.016319 -0.008676 -0.000003 3 C 0.001629 -0.034294 0.001061 0.108682 -0.005094 0.000223 4 C 0.000899 -0.005807 0.002093 -0.014266 -0.027138 -0.000027 5 C 0.003489 0.001828 0.002094 -0.027148 -0.014293 -0.000027 6 C -0.037715 0.002205 0.001062 -0.005109 0.108714 0.000224 7 H -0.043448 -0.010680 0.000000 0.000388 0.002107 0.000000 8 H -0.011488 -0.043449 -0.000011 -0.005285 0.000464 -0.000001 9 H -0.000165 -0.000542 -0.000074 -0.008919 0.000944 0.000003 10 H 0.000016 -0.000064 0.000109 0.000047 0.000247 0.000088 11 H -0.000185 -0.000002 0.000109 0.000247 0.000046 0.000088 12 H -0.001210 -0.000109 -0.000074 0.000945 -0.008933 0.000003 13 H 0.625258 0.004712 -0.000011 0.000464 -0.005292 -0.000001 14 H 0.004712 0.601482 0.000000 0.002105 0.000388 0.000000 15 C -0.000011 0.000000 4.653368 -0.062505 -0.062505 0.370044 16 C 0.000464 0.002105 -0.062505 4.925758 0.511375 0.005084 17 C -0.005292 0.000388 -0.062505 0.511375 4.925841 0.005084 18 H -0.000001 0.000000 0.370044 0.005084 0.005084 0.603124 19 H -0.000511 -0.000275 0.005511 0.363420 -0.045551 -0.000316 20 H 0.007917 0.000014 0.005511 -0.045544 0.363409 -0.000316 21 H 0.000001 0.000000 0.344933 0.005053 0.005052 -0.067661 22 O 0.000142 -0.000001 0.265674 -0.040895 0.232644 -0.034092 23 O -0.000004 -0.000024 0.265657 0.232668 -0.040891 -0.034090 19 20 21 22 23 1 C 0.000178 -0.002068 0.000003 0.000367 0.000172 2 C -0.002063 0.000177 0.000003 0.000172 0.000367 3 C -0.025372 0.001566 -0.000104 -0.000063 -0.020441 4 C -0.000242 0.001155 0.000173 0.002494 0.001625 5 C 0.001155 -0.000241 0.000173 0.001624 0.002497 6 C 0.001567 -0.025398 -0.000104 -0.020461 -0.000064 7 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 8 H 0.007905 -0.000510 0.000001 -0.000004 0.000142 9 H 0.000008 -0.000045 0.000000 -0.000014 0.000694 10 H -0.000105 0.000012 0.000002 -0.000013 0.000454 11 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 12 H -0.000045 0.000006 0.000000 0.000696 -0.000014 13 H -0.000511 0.007917 0.000001 0.000142 -0.000004 14 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 15 C 0.005511 0.005511 0.344933 0.265674 0.265657 16 C 0.363420 -0.045544 0.005053 -0.040895 0.232668 17 C -0.045551 0.363409 0.005052 0.232644 -0.040891 18 H -0.000316 -0.000316 -0.067661 -0.034092 -0.034090 19 H 0.566934 -0.000242 0.000720 0.002095 -0.034866 20 H -0.000242 0.566942 0.000720 -0.034861 0.002095 21 H 0.000720 0.000720 0.685929 -0.050463 -0.050457 22 O 0.002095 -0.034861 -0.050463 8.198888 -0.046009 23 O -0.034866 0.002095 -0.050457 -0.046009 8.198847 Mulliken charges: 1 1 C -0.278285 2 C -0.278298 3 C -0.147901 4 C -0.101605 5 C -0.101594 6 C -0.147916 7 H 0.149023 8 H 0.127350 9 H 0.124715 10 H 0.123294 11 H 0.123294 12 H 0.124731 13 H 0.127339 14 H 0.149027 15 C 0.207944 16 C 0.078432 17 C 0.078403 18 H 0.152570 19 H 0.160070 20 H 0.160080 21 H 0.126026 22 O -0.478353 23 O -0.478344 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001923 2 C -0.001922 3 C -0.023186 4 C 0.021689 5 C 0.021700 6 C -0.023185 15 C 0.486540 16 C 0.238502 17 C 0.238483 22 O -0.478353 23 O -0.478344 APT charges: 1 1 C 0.094294 2 C 0.094283 3 C 0.096372 4 C -0.068019 5 C -0.068097 6 C 0.096370 7 H -0.051919 8 H -0.045908 9 H -0.023362 10 H 0.007980 11 H 0.007985 12 H -0.023339 13 H -0.045919 14 H -0.051924 15 C 0.812934 16 C 0.311580 17 C 0.311552 18 H -0.052771 19 H 0.010273 20 H 0.010300 21 H -0.128391 22 O -0.647143 23 O -0.647130 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003544 2 C -0.003550 3 C 0.073010 4 C -0.060039 5 C -0.060112 6 C 0.073031 15 C 0.631771 16 C 0.321854 17 C 0.321852 22 O -0.647143 23 O -0.647130 Electronic spatial extent (au): = 1485.1188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= 0.0004 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5585 YY= -66.3033 ZZ= -62.1438 XY= 0.0002 XZ= -2.8256 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4434 YY= -2.3014 ZZ= 1.8581 XY= 0.0002 XZ= -2.8256 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7639 YYY= 0.0017 ZZZ= -0.9085 XYY= 4.0789 XXY= -0.0023 XXZ= 0.4520 XZZ= -11.0212 YZZ= -0.0029 YYZ= -2.8064 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8451 YYYY= -453.5196 ZZZZ= -374.8249 XXXY= 0.0112 XXXZ= -18.8493 YYYX= -0.0058 YYYZ= -0.0024 ZZZX= -10.3978 ZZZY= 0.0038 XXYY= -281.2116 XXZZ= -255.2186 YYZZ= -134.5003 XXYZ= -0.0024 YYXZ= -1.1877 ZZXY= 0.0000 N-N= 6.491505304314D+02 E-N=-2.463408748275D+03 KE= 4.958692030922D+02 Exact polarizability: 113.354 -0.003 96.187 1.768 0.000 95.221 Approx polarizability: 162.475 -0.008 176.000 16.888 0.006 166.129 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 --- -520.9773 -6.4013 -4.5478 -4.4156 -0.0008 -0.0006 Low frequencies --- 0.0007 65.8837 111.0024 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1858580 6.7605225 5.4641268 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 -- -520.9773 65.8734 111.0017 Red. masses -- 7.0577 3.4201 2.2863 Frc consts -- 1.1286 0.0087 0.0166 IR Inten -- 0.5117 0.3406 1.2908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 2 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 3 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 4 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 5 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 6 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 7 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 8 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 9 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 10 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 11 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 12 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 13 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 14 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 15 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 16 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 17 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 19 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 20 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 21 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 22 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8354 162.6137 167.5781 Red. masses -- 4.4003 2.6034 4.6626 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0285 0.0364 1.0798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 2 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 3 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 4 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 5 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 6 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 7 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 8 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 9 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 10 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 11 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 12 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 13 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 14 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 19 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 20 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 21 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 22 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 23 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 232.5720 264.5701 391.1494 Red. masses -- 4.1742 4.1080 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0752 0.7801 3.5629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 2 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 3 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 4 6 -0.04 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 5 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 6 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 7 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 8 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 9 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 10 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 11 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 12 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 13 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 14 1 0.02 0.21 0.29 0.18 -0.01 0.28 -0.05 0.02 0.30 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 17 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 18 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 20 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 21 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 22 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.5213 549.2914 582.5764 Red. masses -- 3.2835 5.4808 3.8355 Frc consts -- 0.5384 0.9743 0.7670 IR Inten -- 3.0241 0.0081 1.1360 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.16 0.21 -0.14 -0.03 0.01 0.00 2 6 -0.01 -0.02 0.01 -0.16 0.21 0.14 0.03 0.01 0.00 3 6 -0.09 0.02 -0.05 -0.08 -0.06 0.16 0.07 -0.03 0.04 4 6 0.23 -0.03 0.08 -0.07 -0.18 0.20 -0.12 -0.03 -0.03 5 6 -0.23 -0.03 -0.08 0.07 -0.18 -0.20 0.12 -0.03 0.02 6 6 0.09 0.02 0.05 0.08 -0.06 -0.16 -0.07 -0.03 -0.04 7 1 0.07 -0.03 -0.20 0.17 0.13 -0.06 -0.07 0.02 0.16 8 1 0.13 -0.05 -0.01 -0.25 0.16 0.18 -0.10 0.03 0.01 9 1 0.04 0.00 0.02 0.09 -0.07 -0.09 0.04 -0.03 -0.02 10 1 0.52 -0.08 0.21 -0.04 -0.02 0.31 -0.28 0.00 -0.09 11 1 -0.52 -0.08 -0.21 0.04 -0.02 -0.31 0.28 -0.01 0.09 12 1 -0.04 0.00 -0.02 -0.09 -0.07 0.09 -0.04 -0.03 0.02 13 1 -0.13 -0.05 0.01 0.25 0.16 -0.18 0.10 0.03 -0.01 14 1 -0.07 -0.03 0.20 -0.17 0.13 0.06 0.06 0.02 -0.16 15 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 16 6 0.12 0.01 0.10 -0.01 0.02 -0.02 0.20 0.01 0.22 17 6 -0.12 0.01 -0.10 0.01 0.02 0.02 -0.20 0.01 -0.22 18 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 19 1 0.05 0.05 0.03 -0.01 0.04 -0.03 0.36 -0.05 0.34 20 1 -0.05 0.05 -0.03 0.01 0.04 0.03 -0.36 -0.05 -0.34 21 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 22 8 0.03 0.01 0.05 -0.02 0.01 -0.01 0.04 0.01 0.09 23 8 -0.03 0.01 -0.05 0.02 0.01 0.01 -0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 597.3808 701.0003 744.6400 Red. masses -- 5.4918 1.1696 6.5822 Frc consts -- 1.1547 0.3386 2.1504 IR Inten -- 2.4058 19.8428 1.5289 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 2 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 3 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 4 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 5 6 -0.07 -0.03 0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 6 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 7 1 0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 8 1 -0.09 -0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 9 1 0.08 0.31 -0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 10 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 11 1 -0.04 0.22 0.08 0.37 0.04 0.18 0.20 0.05 0.09 12 1 0.08 -0.31 -0.01 0.40 0.10 0.21 0.17 0.02 0.07 13 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 14 1 0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 0.06 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 16 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 17 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 18 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 19 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 20 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 21 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 22 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 23 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.2032 817.5924 818.3662 Red. masses -- 1.1467 1.6031 1.5533 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4393 0.9527 26.6300 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 -0.01 2 6 0.02 -0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 0.01 3 6 0.01 -0.04 0.01 0.03 0.06 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 0.02 0.07 -0.04 0.08 0.01 0.00 -0.03 5 6 0.04 0.00 0.02 -0.07 -0.04 -0.08 -0.01 0.00 0.03 6 6 0.01 0.04 0.01 -0.03 0.06 -0.02 0.01 0.00 0.01 7 1 0.05 0.10 -0.20 -0.10 -0.01 0.15 0.07 -0.02 -0.11 8 1 -0.19 0.10 0.02 -0.10 -0.02 0.04 0.06 -0.02 0.00 9 1 -0.12 -0.02 -0.03 -0.49 0.14 -0.29 -0.02 0.00 -0.02 10 1 -0.27 0.08 -0.09 -0.28 0.01 -0.07 0.13 -0.05 0.00 11 1 -0.27 -0.08 -0.09 0.28 0.01 0.07 -0.13 -0.05 0.00 12 1 -0.12 0.02 -0.03 0.49 0.14 0.29 0.02 0.00 0.02 13 1 -0.19 -0.10 0.02 0.10 -0.02 -0.04 -0.06 -0.02 0.00 14 1 0.05 -0.10 -0.20 0.10 -0.01 -0.15 -0.07 -0.02 0.11 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 0.01 -0.02 0.00 -0.02 0.04 0.01 -0.12 0.07 0.03 17 6 0.01 0.02 0.00 0.02 0.04 -0.01 0.12 0.07 -0.03 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 19 1 -0.38 0.18 -0.34 0.01 0.02 0.04 0.40 -0.20 0.48 20 1 -0.38 -0.18 -0.33 -0.01 0.02 -0.04 -0.40 -0.20 -0.48 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 22 8 0.00 0.01 0.00 0.03 -0.03 -0.02 -0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 -0.03 -0.04 0.02 0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.6111 849.3943 866.8401 Red. masses -- 1.9913 1.6198 3.8479 Frc consts -- 0.8231 0.6885 1.7035 IR Inten -- 0.6362 1.7941 11.9632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 2 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 3 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 4 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 5 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 6 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 7 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 8 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 9 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 10 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 11 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 12 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 13 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 14 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 17 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 20 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 21 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8521 961.4568 961.7372 Red. masses -- 2.1422 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6558 0.1787 0.7950 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 2 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 3 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 4 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 5 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 6 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.02 0.10 0.00 7 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 8 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 9 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 10 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.14 0.53 -0.12 0.32 11 1 0.10 -0.23 0.24 -0.31 -0.09 -0.14 -0.53 -0.12 -0.32 12 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.11 13 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 14 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 17 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 20 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 -0.01 0.01 21 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1041 1008.1348 1016.8551 Red. masses -- 3.5430 1.7772 5.8241 Frc consts -- 1.9726 1.0642 3.5481 IR Inten -- 62.0103 6.3567 2.3115 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 2 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 3 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 4 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 5 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 6 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 7 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 8 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 9 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 10 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 11 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 12 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 13 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 14 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 16 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 17 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 18 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 19 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 20 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 21 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 22 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 23 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9586 1051.8591 1072.3396 Red. masses -- 2.8531 2.0157 1.8902 Frc consts -- 1.7659 1.3140 1.2806 IR Inten -- 4.6147 5.3964 82.5647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 2 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 3 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 4 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 5 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 6 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 7 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 8 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 9 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 10 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 11 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 12 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 13 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 14 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 15 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 16 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 17 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 18 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 19 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 20 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 21 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.12 22 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 23 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2078 1111.3851 1163.9565 Red. masses -- 3.0201 1.7462 1.5056 Frc consts -- 2.0763 1.2708 1.2018 IR Inten -- 1.4147 4.7832 9.4298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 4 6 0.01 0.00 -0.01 0.01 0.10 -0.04 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 7 1 -0.01 -0.03 0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 8 1 -0.03 0.03 0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 9 1 -0.02 -0.01 0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 10 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 11 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 12 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 13 1 0.03 0.03 -0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 14 1 0.01 -0.03 -0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 15 6 0.00 -0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 17 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 18 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 19 1 0.60 -0.07 0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 20 1 -0.60 -0.07 -0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 21 1 0.00 0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 22 8 0.12 0.05 -0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 23 8 -0.12 0.05 0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6603 1191.3249 1198.8552 Red. masses -- 1.1790 1.1627 1.9782 Frc consts -- 0.9798 0.9723 1.6751 IR Inten -- 65.2930 0.0072 235.7434 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 -0.02 0.04 0.06 -0.01 0.00 0.00 4 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 5 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 6 6 0.00 0.00 -0.02 0.02 0.04 -0.06 -0.01 0.00 0.00 7 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 -0.04 0.10 0.02 8 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 -0.05 -0.12 0.05 9 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 0.13 -0.01 -0.19 10 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 -0.03 0.21 0.13 11 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 -0.03 -0.21 0.13 12 1 0.22 0.02 -0.34 0.24 0.05 -0.49 0.13 0.01 -0.19 13 1 -0.14 0.28 0.14 -0.02 0.07 0.03 -0.05 0.12 0.05 14 1 0.03 0.01 -0.04 0.04 0.09 -0.02 -0.04 -0.10 0.02 15 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 16 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 17 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 18 1 -0.12 0.00 0.02 0.00 0.01 0.00 0.17 0.00 -0.04 19 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 0.37 0.35 -0.20 20 1 -0.03 0.06 0.07 0.03 0.00 0.01 0.37 -0.35 -0.20 21 1 0.03 0.00 -0.05 0.00 -0.01 0.00 0.02 0.00 0.05 22 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 23 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 37 38 39 A A A Frequencies -- 1212.5295 1233.9383 1290.6028 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9328 0.9895 1.0718 IR Inten -- 0.3200 4.8149 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 2 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 3 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 7 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 8 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 9 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 10 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 11 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 12 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 13 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 14 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 17 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 18 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 19 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 20 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 21 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 22 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0032 1324.0179 1370.2932 Red. masses -- 1.2559 1.9314 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5258 9.8646 0.9093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 2 6 0.00 0.00 0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 3 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 5 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 6 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 7 1 0.02 -0.07 -0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 8 1 0.00 0.07 -0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 9 1 0.00 0.00 0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 10 1 0.00 0.01 0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 11 1 0.00 0.01 -0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 12 1 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 13 1 0.00 0.07 0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 14 1 -0.02 -0.06 0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17 6 -0.06 0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 0.22 0.14 0.07 -0.02 0.01 0.00 0.00 20 1 0.36 -0.46 -0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 21 1 0.00 0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1394 1459.6503 1461.2360 Red. masses -- 1.5824 1.3463 2.8433 Frc consts -- 1.8408 1.6901 3.5770 IR Inten -- 2.7890 5.4404 58.7678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 2 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 3 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 5 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 6 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 7 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 8 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 9 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 10 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 11 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 12 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 13 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 14 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 16 6 0.00 0.00 0.00 -0.04 -0.03 0.04 0.07 0.23 -0.01 17 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 18 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 19 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.18 20 1 0.00 0.00 0.00 -0.11 0.15 0.05 -0.41 0.16 0.17 21 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 22 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1483.5673 1518.1567 1539.0040 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7081 0.8048 9.8784 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 2 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 3 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 4 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 5 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 6 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 7 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 8 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 9 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 10 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 11 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 12 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 13 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 14 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 19 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 20 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 21 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9779 1573.4921 1613.1320 Red. masses -- 2.7062 1.2320 3.8023 Frc consts -- 3.9250 1.7971 5.8296 IR Inten -- 18.5995 1.2387 1.7832 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 2 6 0.02 0.02 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 3 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 4 6 -0.02 0.19 0.09 0.00 0.05 0.02 0.07 -0.12 -0.21 5 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 -0.07 -0.12 0.21 6 6 0.03 0.08 -0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 7 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 8 1 -0.31 0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 9 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 10 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 11 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 12 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 13 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 14 1 -0.06 0.04 0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 15 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 0.05 -0.01 0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 18 1 -0.38 0.00 -0.12 0.67 0.00 0.19 0.00 0.00 0.00 19 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 20 1 -0.08 0.05 0.13 -0.04 0.02 0.04 0.02 0.01 0.02 21 1 -0.23 0.00 0.35 0.38 0.00 -0.57 0.00 0.00 0.00 22 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7561 3016.4902 3032.3203 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5609 5.6902 5.7450 IR Inten -- 203.7083 36.2123 76.4981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 2 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.53 0.18 0.15 0.49 0.16 0.14 8 1 0.00 0.00 -0.01 0.09 0.13 0.36 -0.10 -0.15 -0.41 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 13 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 -0.10 0.16 -0.43 14 1 0.01 0.00 0.00 -0.53 0.18 -0.15 0.49 -0.16 0.14 15 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4155 3058.2829 3111.3747 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2500 IR Inten -- 3.7346 54.7741 40.9764 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 2 6 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.36 -0.13 -0.09 0.42 0.15 0.10 0.00 0.00 0.00 8 1 0.11 0.21 0.54 0.10 0.19 0.49 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.11 0.20 -0.53 0.10 -0.19 0.49 0.00 0.00 0.00 14 1 0.35 -0.13 0.08 0.42 -0.15 0.10 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3519 3163.3300 3182.8015 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0037 2.4067 29.6884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 5 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 6 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 7 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 9 1 0.08 0.62 0.03 0.09 0.67 0.03 -0.04 -0.31 -0.02 10 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 -0.26 -0.31 0.49 11 1 0.13 -0.16 -0.24 -0.08 0.10 0.16 0.26 -0.31 -0.49 12 1 -0.09 0.62 -0.03 0.09 -0.66 0.03 0.04 -0.31 0.02 13 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6345 3240.2404 3259.6212 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2855 0.3582 8.2259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.20 0.44 0.51 20 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.892011806.363101945.86692 X 0.99964 0.00000 -0.02685 Y 0.00000 1.00000 -0.00005 Z 0.02685 0.00005 0.99964 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 0.04795 0.04451 Rotational constants (GHZ): 1.95341 0.99910 0.92747 1 imaginary frequencies ignored. Zero-point vibrational energy 507884.5 (Joules/Mol) 121.38731 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.71 189.68 233.96 241.11 (Kelvin) 334.62 380.66 562.78 758.98 790.31 838.20 859.50 1008.58 1071.37 1123.98 1176.33 1177.44 1205.13 1222.09 1247.19 1332.09 1383.32 1383.72 1398.64 1450.48 1463.03 1474.68 1513.39 1542.86 1554.18 1599.03 1674.67 1708.78 1714.05 1724.88 1744.56 1775.36 1856.89 1877.61 1904.96 1971.54 2021.68 2100.11 2102.39 2134.52 2184.29 2214.28 2257.41 2263.90 2320.93 4268.49 4340.05 4362.83 4364.40 4400.18 4476.57 4547.04 4551.32 4579.34 4602.12 4661.98 4689.86 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297144 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.636 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.104 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.251 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133303D-72 -72.875161 -167.801258 Total V=0 0.126546D+17 16.102249 37.076797 Vib (Bot) 0.280314D-86 -86.552356 -199.294165 Vib (Bot) 1 0.313260D+01 0.495905 1.141864 Vib (Bot) 2 0.184473D+01 0.265932 0.612332 Vib (Bot) 3 0.154565D+01 0.189110 0.435443 Vib (Bot) 4 0.124222D+01 0.094198 0.216900 Vib (Bot) 5 0.120352D+01 0.080455 0.185253 Vib (Bot) 6 0.845913D+00 -0.072674 -0.167338 Vib (Bot) 7 0.732479D+00 -0.135205 -0.311321 Vib (Bot) 8 0.458606D+00 -0.338561 -0.779565 Vib (Bot) 9 0.303870D+00 -0.517312 -1.191155 Vib (Bot) 10 0.285894D+00 -0.543795 -1.252133 Vib (Bot) 11 0.260891D+00 -0.583541 -1.343654 Vib (Bot) 12 0.250631D+00 -0.600966 -1.383775 Vib (V=0) 0.266105D+03 2.425053 5.583891 Vib (V=0) 1 0.367225D+01 0.564933 1.300805 Vib (V=0) 2 0.241129D+01 0.382249 0.880161 Vib (V=0) 3 0.212451D+01 0.327258 0.753540 Vib (V=0) 4 0.183907D+01 0.264598 0.609260 Vib (V=0) 5 0.180325D+01 0.256057 0.589592 Vib (V=0) 6 0.148263D+01 0.171034 0.393820 Vib (V=0) 7 0.138686D+01 0.142033 0.327044 Vib (V=0) 8 0.117847D+01 0.071318 0.164215 Vib (V=0) 9 0.108510D+01 0.035468 0.081668 Vib (V=0) 10 0.107596D+01 0.031798 0.073218 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645084D+06 5.809616 13.377135 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001967 -0.000005987 0.000001412 2 6 0.000002369 0.000003602 0.000002252 3 6 0.000000577 -0.000002799 0.000000912 4 6 0.000001016 0.000001105 -0.000002540 5 6 -0.000006375 -0.000001420 0.000004986 6 6 0.000004427 0.000001789 -0.000008926 7 1 0.000001416 -0.000001672 -0.000002066 8 1 0.000001458 0.000001208 0.000000483 9 1 0.000002979 -0.000000527 -0.000004565 10 1 -0.000001775 0.000000580 0.000000452 11 1 -0.000002595 0.000000153 0.000000495 12 1 -0.000003737 -0.000000271 0.000000993 13 1 -0.000000493 -0.000002213 -0.000000203 14 1 0.000000759 0.000002660 -0.000003931 15 6 -0.000007261 0.000012812 -0.000010435 16 6 0.000000712 -0.000003107 0.000002224 17 6 0.000013635 0.000008003 0.000016309 18 1 -0.000002206 -0.000000736 -0.000000327 19 1 -0.000002522 0.000000875 0.000003117 20 1 0.000007505 0.000002205 -0.000003856 21 1 0.000001385 0.000001436 0.000002721 22 8 -0.000011305 -0.000011702 -0.000000961 23 8 0.000001998 -0.000005995 0.000001456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016309 RMS 0.000004852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011527 RMS 0.000002520 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 --- -0.03049 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04633 Eigenvalues --- 0.04969 0.05213 0.05370 0.05408 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13269 0.14273 0.18201 0.19476 Eigenvalues --- 0.24540 0.25586 0.26775 0.27962 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34738 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42543 0.43449 0.44314 Eigenvectors required to have negative eigenvalues: R16 R10 D75 D73 D82 1 -0.56945 -0.56943 0.17308 -0.17306 -0.15254 D79 D47 D28 D10 D19 1 0.15251 -0.12041 0.12039 0.11465 -0.11462 Angle between quadratic step and forces= 70.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020827 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94353 0.00000 0.00000 0.00002 0.00002 2.94355 R2 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86224 R3 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R4 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R5 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R6 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R7 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34868 -0.00001 0.00000 -0.00037 -0.00037 4.34832 R11 2.66721 0.00000 0.00000 0.00002 0.00002 2.66722 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34784 0.00001 0.00000 0.00049 0.00049 4.34833 R17 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R18 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R19 2.68436 0.00000 0.00000 0.00003 0.00003 2.68440 R20 2.68445 -0.00001 0.00000 -0.00005 -0.00005 2.68440 R21 2.61427 0.00000 0.00000 -0.00002 -0.00002 2.61425 R22 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63211 -0.00001 0.00000 0.00002 0.00002 2.63212 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63216 -0.00001 0.00000 -0.00004 -0.00004 2.63212 A1 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A2 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A3 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A4 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A5 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A6 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A7 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A8 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A9 1.90559 0.00000 0.00000 0.00003 0.00003 1.90562 A10 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A11 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A12 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A13 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A14 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A15 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A16 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A17 1.69839 0.00000 0.00000 0.00011 0.00011 1.69849 A18 1.73641 0.00000 0.00000 -0.00015 -0.00015 1.73626 A19 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A20 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A21 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A22 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A23 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A24 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A25 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A26 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A27 1.64397 0.00000 0.00000 -0.00003 -0.00003 1.64394 A28 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A29 1.69855 0.00000 0.00000 -0.00006 -0.00006 1.69849 A30 1.73614 0.00000 0.00000 0.00012 0.00012 1.73626 A31 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 A32 1.91224 0.00000 0.00000 -0.00003 -0.00003 1.91220 A33 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A34 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A35 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A36 1.87261 0.00001 0.00000 -0.00001 -0.00001 1.87260 A37 1.86830 0.00000 0.00000 0.00008 0.00008 1.86838 A38 1.54612 0.00000 0.00000 -0.00007 -0.00007 1.54605 A39 1.78484 0.00000 0.00000 0.00000 0.00000 1.78483 A40 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A41 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A42 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A43 1.86846 0.00000 0.00000 -0.00008 -0.00008 1.86838 A44 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A45 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A46 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A47 1.90154 0.00001 0.00000 0.00002 0.00002 1.90156 A48 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A49 1.84732 -0.00001 0.00000 -0.00010 -0.00010 1.84721 A50 1.84728 0.00000 0.00000 -0.00007 -0.00007 1.84721 D1 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D2 2.16744 0.00000 0.00000 -0.00012 -0.00012 2.16732 D3 -2.09719 0.00000 0.00000 -0.00013 -0.00013 -2.09732 D4 2.09743 0.00000 0.00000 -0.00011 -0.00011 2.09732 D5 -2.01841 0.00000 0.00000 -0.00015 -0.00015 -2.01855 D6 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D7 -2.16721 0.00000 0.00000 -0.00011 -0.00011 -2.16732 D8 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D9 2.01870 0.00000 0.00000 -0.00015 -0.00015 2.01855 D10 0.55041 0.00000 0.00000 0.00007 0.00007 0.55048 D11 -3.00538 0.00000 0.00000 0.00004 0.00004 -3.00534 D12 -1.21358 0.00000 0.00000 0.00016 0.00016 -1.21342 D13 -1.55817 0.00000 0.00000 0.00008 0.00008 -1.55809 D14 1.16923 0.00000 0.00000 0.00005 0.00005 1.16928 D15 2.96103 0.00000 0.00000 0.00017 0.00017 2.96120 D16 2.72533 0.00000 0.00000 0.00010 0.00010 2.72543 D17 -0.83046 0.00000 0.00000 0.00007 0.00007 -0.83039 D18 0.96134 0.00000 0.00000 0.00019 0.00019 0.96153 D19 -0.55053 0.00000 0.00000 0.00006 0.00006 -0.55047 D20 3.00533 0.00000 0.00000 0.00001 0.00001 3.00534 D21 1.21324 0.00000 0.00000 0.00018 0.00018 1.21342 D22 -2.72550 0.00000 0.00000 0.00008 0.00008 -2.72542 D23 0.83037 0.00000 0.00000 0.00003 0.00003 0.83039 D24 -0.96173 0.00000 0.00000 0.00020 0.00020 -0.96152 D25 1.55799 0.00000 0.00000 0.00010 0.00010 1.55809 D26 -1.16933 0.00000 0.00000 0.00005 0.00005 -1.16928 D27 -2.96143 0.00000 0.00000 0.00023 0.00023 -2.96120 D28 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D29 -2.81018 0.00000 0.00000 -0.00001 -0.00001 -2.81018 D30 -2.98729 0.00000 0.00000 0.00005 0.00005 -2.98724 D31 -0.09524 0.00000 0.00000 0.00004 0.00004 -0.09520 D32 -1.15228 0.00000 0.00000 -0.00006 -0.00006 -1.15234 D33 1.73977 0.00000 0.00000 -0.00008 -0.00008 1.73970 D34 -1.12698 0.00000 0.00000 -0.00008 -0.00008 -1.12706 D35 1.11984 0.00000 0.00000 -0.00009 -0.00009 1.11975 D36 -3.12493 0.00000 0.00000 -0.00008 -0.00008 -3.12502 D37 0.99656 0.00000 0.00000 -0.00005 -0.00005 0.99651 D38 -3.03980 0.00000 0.00000 -0.00006 -0.00006 -3.03987 D39 -1.00139 0.00000 0.00000 -0.00006 -0.00006 -1.00145 D40 3.11070 0.00000 0.00000 -0.00004 -0.00004 3.11066 D41 -0.92567 0.00000 0.00000 -0.00005 -0.00005 -0.92572 D42 1.11275 0.00000 0.00000 -0.00005 -0.00005 1.11270 D43 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D44 2.89299 0.00000 0.00000 -0.00001 -0.00001 2.89298 D45 -2.89297 0.00000 0.00000 -0.00001 -0.00001 -2.89299 D46 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D47 -0.58095 0.00000 0.00000 -0.00001 -0.00001 -0.58096 D48 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D49 1.15243 0.00000 0.00000 -0.00009 -0.00009 1.15234 D50 2.81021 0.00000 0.00000 -0.00003 -0.00003 2.81018 D51 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D52 -1.73959 0.00000 0.00000 -0.00011 -0.00011 -1.73970 D53 1.12712 0.00000 0.00000 -0.00006 -0.00006 1.12706 D54 -1.11971 0.00000 0.00000 -0.00004 -0.00004 -1.11975 D55 3.12508 0.00000 0.00000 -0.00006 -0.00006 3.12502 D56 -0.99647 0.00000 0.00000 -0.00004 -0.00004 -0.99651 D57 3.03988 0.00000 0.00000 -0.00001 -0.00001 3.03987 D58 1.00149 0.00000 0.00000 -0.00004 -0.00004 1.00145 D59 -3.11060 0.00000 0.00000 -0.00005 -0.00005 -3.11065 D60 0.92575 0.00000 0.00000 -0.00003 -0.00003 0.92572 D61 -1.11264 0.00000 0.00000 -0.00006 -0.00006 -1.11270 D62 2.37553 0.00000 0.00000 0.00050 0.00050 2.37604 D63 -1.78375 0.00000 0.00000 0.00051 0.00051 -1.78325 D64 0.30092 0.00000 0.00000 0.00052 0.00052 0.30144 D65 -2.37562 0.00000 0.00000 -0.00042 -0.00042 -2.37604 D66 1.78370 0.00000 0.00000 -0.00045 -0.00045 1.78325 D67 -0.30098 0.00000 0.00000 -0.00046 -0.00046 -0.30144 D68 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D69 1.77285 0.00000 0.00000 0.00000 0.00000 1.77285 D70 -1.91802 0.00000 0.00000 0.00008 0.00008 -1.91794 D71 -1.77294 0.00000 0.00000 0.00009 0.00009 -1.77285 D72 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D73 2.59228 0.00000 0.00000 0.00011 0.00011 2.59239 D74 1.91785 0.00000 0.00000 0.00009 0.00009 1.91794 D75 -2.59242 0.00000 0.00000 0.00002 0.00002 -2.59240 D76 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D77 2.16035 0.00000 0.00000 0.00030 0.00030 2.16065 D78 0.18695 0.00000 0.00000 0.00022 0.00022 0.18717 D79 -2.47196 0.00000 0.00000 0.00022 0.00022 -2.47174 D80 -2.16035 0.00000 0.00000 -0.00030 -0.00030 -2.16065 D81 -0.18679 0.00000 0.00000 -0.00038 -0.00038 -0.18717 D82 2.47206 0.00000 0.00000 -0.00032 -0.00032 2.47174 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001059 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-9.134113D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0987 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,16) 2.3012 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4114 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0871 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3008 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8256 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.1836 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.9618 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.0594 -DE/DX = 0.0 ! ! A5 A(6,1,13) 110.1642 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.3244 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8255 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.9628 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.1825 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.1661 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.0571 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.325 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.6684 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.9492 -DE/DX = 0.0 ! ! A15 A(2,3,16) 94.1906 -DE/DX = 0.0 ! ! A16 A(4,3,9) 118.9993 -DE/DX = 0.0 ! ! A17 A(4,3,16) 97.3103 -DE/DX = 0.0 ! ! A18 A(9,3,16) 99.4892 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.5417 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.1307 -DE/DX = 0.0 ! ! A21 A(5,4,10) 119.7619 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.5407 -DE/DX = 0.0 ! ! A23 A(4,5,11) 119.7626 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.1306 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6695 -DE/DX = 0.0 ! ! A26 A(1,6,12) 115.949 -DE/DX = 0.0 ! ! A27 A(1,6,17) 94.1923 -DE/DX = 0.0 ! ! A28 A(5,6,12) 119.0002 -DE/DX = 0.0 ! ! A29 A(5,6,17) 97.3198 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4736 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5825 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5631 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5607 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8902 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8897 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2927 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.046 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5863 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.2635 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2475 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9523 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4604 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.055 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.5817 -DE/DX = 0.0 ! ! A45 A(6,17,22) 102.2627 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.248 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.95 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4604 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8434 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8413 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 124.185 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -120.1601 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 120.1739 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -115.6461 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 0.0088 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -124.1718 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 0.0082 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 115.6631 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 31.5359 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -172.1957 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -69.5332 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -89.2763 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 66.9921 -DE/DX = 0.0 ! ! D15 D(7,1,6,17) 169.6546 -DE/DX = 0.0 ! ! D16 D(13,1,6,5) 156.1497 -DE/DX = 0.0 ! ! D17 D(13,1,6,12) -47.5819 -DE/DX = 0.0 ! ! D18 D(13,1,6,17) 55.0806 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -31.5432 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 172.193 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 69.5136 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -156.1597 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) 47.5764 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) -55.1029 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) 89.266 -DE/DX = 0.0 ! ! D26 D(14,2,3,9) -66.9979 -DE/DX = 0.0 ! ! D27 D(14,2,3,16) -169.6772 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 33.2865 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) -161.0112 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -171.159 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) -5.4566 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) -66.0208 -DE/DX = 0.0 ! ! D33 D(16,3,4,10) 99.6815 -DE/DX = 0.0 ! ! D34 D(2,3,16,17) -64.5712 -DE/DX = 0.0 ! ! D35 D(2,3,16,19) 64.1621 -DE/DX = 0.0 ! ! D36 D(2,3,16,23) -179.0455 -DE/DX = 0.0 ! ! D37 D(4,3,16,17) 57.0989 -DE/DX = 0.0 ! ! D38 D(4,3,16,19) -174.1678 -DE/DX = 0.0 ! ! D39 D(4,3,16,23) -57.3754 -DE/DX = 0.0 ! ! D40 D(9,3,16,17) 178.2299 -DE/DX = 0.0 ! ! D41 D(9,3,16,19) -53.0368 -DE/DX = 0.0 ! ! D42 D(9,3,16,23) 63.7556 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 0.0013 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 165.7561 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) -165.7551 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) -0.0003 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -33.2857 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 171.1553 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 66.0296 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 161.0134 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 5.4545 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) -99.6712 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 64.5793 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -64.1548 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 179.054 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -57.0937 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) 174.1722 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 57.3809 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -178.2243 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 53.0417 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -63.7496 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.108 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.2015 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2416 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1128 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1985 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2449 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) -0.0036 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 101.5767 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -109.8944 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -101.5823 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0019 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5269 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 109.8849 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5348 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0059 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 123.7792 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7112 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.633 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -123.7792 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7024 -DE/DX = 0.0 ! ! 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0200,0.00000599,-0.00000146|||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 12 minutes 25.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 24 14:59:21 2017.