Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10556. 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 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endop roduct - 631 TS.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 -2.45055 0.6044 0. C -0.8375 1.26169 1.24698 C -0.83761 -1.45167 1.24709 C -2.4507 -0.79495 0.00037 H -2.12315 1.31884 -0.73089 H -2.12362 -1.50984 -0.73024 C -1.22779 0.60906 2.40854 C -1.22774 -0.79889 2.40864 H -0.99192 -2.52509 1.14515 H -0.99197 2.33504 1.14474 C 0.25271 -0.86634 0.38165 H 1.22632 -1.23229 0.77295 H 0.18967 -1.25181 -0.65276 C 0.2531 0.67622 0.38198 H 1.2266 1.0415 0.77421 H 0.19102 1.0622 -0.65229 O -3.57743 -1.25921 0.71254 O -3.5772 1.0693 0.71184 H -1.68964 1.15451 3.22622 H -1.68943 -1.34427 3.22646 C -4.23205 -0.09472 1.28423 H -4.06567 -0.09442 2.3694 H -5.27762 -0.09471 0.95178 Add virtual bond connecting atoms C1 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C4 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1422 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3993 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0732 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.4114 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3883 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1419 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3884 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.5101 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.4115 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.408 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.086 calculate D2E/DX2 analytically ! ! R16 R(8,20) 1.086 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1113 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1057 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1113 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.8642 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 87.8483 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 101.9123 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 131.7523 calculate D2E/DX2 analytically ! ! A5 A(4,1,18) 109.2177 calculate D2E/DX2 analytically ! ! A6 A(5,1,18) 111.574 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 97.5334 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 98.102 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 95.2452 calculate D2E/DX2 analytically ! ! A10 A(7,2,10) 120.1254 calculate D2E/DX2 analytically ! ! A11 A(7,2,14) 120.0014 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 115.5127 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 97.5382 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 98.1057 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 95.2407 calculate D2E/DX2 analytically ! ! A16 A(8,3,9) 120.1221 calculate D2E/DX2 analytically ! ! A17 A(8,3,11) 120.0079 calculate D2E/DX2 analytically ! ! A18 A(9,3,11) 115.5079 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.8595 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 131.7508 calculate D2E/DX2 analytically ! ! A21 A(1,4,17) 109.2169 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 87.8503 calculate D2E/DX2 analytically ! ! A23 A(3,4,17) 101.9263 calculate D2E/DX2 analytically ! ! A24 A(6,4,17) 111.5713 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 118.0428 calculate D2E/DX2 analytically ! ! A26 A(2,7,19) 120.8898 calculate D2E/DX2 analytically ! ! A27 A(8,7,19) 120.1466 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 118.043 calculate D2E/DX2 analytically ! ! A29 A(3,8,20) 120.8886 calculate D2E/DX2 analytically ! ! A30 A(7,8,20) 120.1472 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 107.6457 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 111.0913 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.8093 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.3411 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 109.2089 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.4162 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 112.8081 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 107.6408 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 111.0958 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 109.2074 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 110.4179 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.3423 calculate D2E/DX2 analytically ! ! A43 A(4,17,21) 107.13 calculate D2E/DX2 analytically ! ! A44 A(1,18,21) 107.1301 calculate D2E/DX2 analytically ! ! A45 A(17,21,18) 106.4974 calculate D2E/DX2 analytically ! ! A46 A(17,21,22) 108.7136 calculate D2E/DX2 analytically ! ! A47 A(17,21,23) 108.0668 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 108.7139 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 108.0661 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.2425 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -179.2611 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 63.9983 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 169.2833 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 47.2647 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -69.4759 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,7) 57.6827 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,10) -64.3359 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,14) 178.9235 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0168 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -103.5947 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,17) 109.9966 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 103.5637 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -0.0143 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,17) -146.423 calculate D2E/DX2 analytically ! ! D16 D(18,1,4,3) -110.0165 calculate D2E/DX2 analytically ! ! D17 D(18,1,4,6) 146.4055 calculate D2E/DX2 analytically ! ! D18 D(18,1,4,17) -0.0032 calculate D2E/DX2 analytically ! ! D19 D(2,1,18,21) -108.3937 calculate D2E/DX2 analytically ! ! D20 D(4,1,18,21) 5.5319 calculate D2E/DX2 analytically ! ! D21 D(5,1,18,21) 159.1906 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) 65.0995 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,19) -103.9335 calculate D2E/DX2 analytically ! ! D24 D(10,2,7,8) 169.0511 calculate D2E/DX2 analytically ! ! D25 D(10,2,7,19) 0.0181 calculate D2E/DX2 analytically ! ! D26 D(14,2,7,8) -35.4356 calculate D2E/DX2 analytically ! ! D27 D(14,2,7,19) 155.5314 calculate D2E/DX2 analytically ! ! D28 D(1,2,14,11) -68.0864 calculate D2E/DX2 analytically ! ! D29 D(1,2,14,15) 171.3673 calculate D2E/DX2 analytically ! ! D30 D(1,2,14,16) 56.5159 calculate D2E/DX2 analytically ! ! D31 D(7,2,14,11) 33.7448 calculate D2E/DX2 analytically ! ! D32 D(7,2,14,15) -86.8015 calculate D2E/DX2 analytically ! ! D33 D(7,2,14,16) 158.3472 calculate D2E/DX2 analytically ! ! D34 D(10,2,14,11) -169.6604 calculate D2E/DX2 analytically ! ! D35 D(10,2,14,15) 69.7933 calculate D2E/DX2 analytically ! ! D36 D(10,2,14,16) -45.0581 calculate D2E/DX2 analytically ! ! D37 D(8,3,4,1) 57.2711 calculate D2E/DX2 analytically ! ! D38 D(8,3,4,6) -169.2567 calculate D2E/DX2 analytically ! ! D39 D(8,3,4,17) -57.6578 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,1) 179.2883 calculate D2E/DX2 analytically ! ! D41 D(9,3,4,6) -47.2395 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,17) 64.3594 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,1) -63.9763 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,6) 69.4959 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,17) -178.9052 calculate D2E/DX2 analytically ! ! D46 D(4,3,8,7) -65.1029 calculate D2E/DX2 analytically ! ! D47 D(4,3,8,20) 103.9284 calculate D2E/DX2 analytically ! ! D48 D(9,3,8,7) -169.0609 calculate D2E/DX2 analytically ! ! D49 D(9,3,8,20) -0.0297 calculate D2E/DX2 analytically ! ! D50 D(11,3,8,7) 35.4314 calculate D2E/DX2 analytically ! ! D51 D(11,3,8,20) -155.5374 calculate D2E/DX2 analytically ! ! D52 D(4,3,11,12) -171.3024 calculate D2E/DX2 analytically ! ! D53 D(4,3,11,13) -56.452 calculate D2E/DX2 analytically ! ! D54 D(4,3,11,14) 68.1454 calculate D2E/DX2 analytically ! ! D55 D(8,3,11,12) 86.8621 calculate D2E/DX2 analytically ! ! D56 D(8,3,11,13) -158.2875 calculate D2E/DX2 analytically ! ! D57 D(8,3,11,14) -33.6901 calculate D2E/DX2 analytically ! ! D58 D(9,3,11,12) -69.7275 calculate D2E/DX2 analytically ! ! D59 D(9,3,11,13) 45.1229 calculate D2E/DX2 analytically ! ! D60 D(9,3,11,14) 169.7203 calculate D2E/DX2 analytically ! ! D61 D(1,4,17,21) -5.5269 calculate D2E/DX2 analytically ! ! D62 D(3,4,17,21) 108.3999 calculate D2E/DX2 analytically ! ! D63 D(6,4,17,21) -159.1771 calculate D2E/DX2 analytically ! ! D64 D(2,7,8,3) -0.0102 calculate D2E/DX2 analytically ! ! D65 D(2,7,8,20) -169.1259 calculate D2E/DX2 analytically ! ! D66 D(19,7,8,3) 169.1073 calculate D2E/DX2 analytically ! ! D67 D(19,7,8,20) -0.0083 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) -0.0368 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 119.6091 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -125.0089 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -119.6905 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) -0.0447 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 115.3373 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 124.929 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -115.4251 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) -0.0431 calculate D2E/DX2 analytically ! ! D77 D(4,17,21,18) 8.7457 calculate D2E/DX2 analytically ! ! D78 D(4,17,21,22) -108.2306 calculate D2E/DX2 analytically ! ! D79 D(4,17,21,23) 124.6465 calculate D2E/DX2 analytically ! ! D80 D(1,18,21,17) -8.7476 calculate D2E/DX2 analytically ! ! D81 D(1,18,21,22) 108.2284 calculate D2E/DX2 analytically ! ! D82 D(1,18,21,23) -124.6488 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 -2.450549 0.604396 0.000000 2 6 0 -0.837499 1.261689 1.246979 3 6 0 -0.837612 -1.451672 1.247086 4 6 0 -2.450701 -0.794948 0.000372 5 1 0 -2.123145 1.318843 -0.730886 6 1 0 -2.123622 -1.509843 -0.730244 7 6 0 -1.227790 0.609059 2.408537 8 6 0 -1.227743 -0.798892 2.408635 9 1 0 -0.991916 -2.525088 1.145153 10 1 0 -0.991973 2.335039 1.144743 11 6 0 0.252715 -0.866339 0.381646 12 1 0 1.226323 -1.232292 0.772948 13 1 0 0.189673 -1.251805 -0.652760 14 6 0 0.253096 0.676225 0.381982 15 1 0 1.226598 1.041502 0.774210 16 1 0 0.191024 1.062201 -0.652285 17 8 0 -3.577428 -1.259213 0.712538 18 8 0 -3.577195 1.069297 0.711844 19 1 0 -1.689639 1.154513 3.226220 20 1 0 -1.689433 -1.344272 3.226455 21 6 0 -4.232050 -0.094724 1.284229 22 1 0 -4.065665 -0.094422 2.369404 23 1 0 -5.277623 -0.094712 0.951781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.142177 0.000000 3 C 2.895549 2.713361 0.000000 4 C 1.399344 2.895895 2.141877 0.000000 5 H 1.073230 2.359683 3.638780 2.260563 0.000000 6 H 2.260563 3.639356 2.359457 1.073245 2.828686 7 C 2.701150 1.388334 2.397461 3.044011 3.340873 8 C 3.044010 2.397442 1.388352 2.700995 3.891419 9 H 3.637672 3.791292 1.089230 2.536131 4.424365 10 H 2.536337 1.089217 3.791237 3.637897 2.414578 11 C 3.101024 2.542808 1.510104 2.731103 3.414302 12 H 4.182136 3.271698 2.129028 3.782677 4.470877 13 H 3.292772 3.313871 2.169027 2.758056 3.458824 14 C 2.731440 1.510094 2.542832 3.101692 2.701473 15 H 3.783104 2.128964 3.271161 4.182571 3.682799 16 H 2.759161 2.169069 3.314402 3.294492 2.329683 17 O 2.291420 3.761354 2.798102 1.411466 3.293142 18 O 1.411448 2.798092 3.761261 2.291417 2.063493 19 H 3.360076 2.157551 3.381586 3.845219 3.984171 20 H 3.845337 3.381590 2.157553 3.359895 4.789659 21 C 2.304725 3.655711 3.655803 2.304736 3.241349 22 H 2.951444 3.676946 3.677234 2.951467 3.922053 23 H 3.063819 4.652060 4.652122 3.063821 3.844507 6 7 8 9 10 6 H 0.000000 7 C 3.891556 0.000000 8 C 3.340750 1.407951 0.000000 9 H 2.414248 3.387426 2.152151 0.000000 10 H 4.424853 2.152160 3.387408 4.860127 0.000000 11 C 2.701365 2.911526 2.510974 2.209864 3.518577 12 H 3.682221 3.476837 2.980897 2.594310 4.217217 13 H 2.328931 3.852734 3.403871 2.499979 4.182434 14 C 3.415367 2.510868 2.911387 3.518649 2.209902 15 H 4.471769 2.980277 3.475944 4.216630 2.594723 16 H 3.461080 3.403969 3.853025 4.183153 2.499782 17 O 2.063489 3.447847 2.934222 2.911094 4.448598 18 O 3.293092 2.934330 3.448065 4.448711 2.910821 19 H 4.789649 1.086016 2.167391 4.284521 2.492574 20 H 3.983893 2.167396 1.086014 2.492524 4.284543 21 C 3.241316 3.284046 3.284205 4.052713 4.052321 22 H 3.922087 2.924030 2.924315 4.105467 4.104833 23 H 3.844415 4.361030 4.361172 4.930660 4.930286 11 12 13 14 15 11 C 0.000000 12 H 1.111284 0.000000 13 H 1.105692 1.762858 0.000000 14 C 1.542564 2.177720 2.189067 0.000000 15 H 2.177708 2.273794 2.893219 1.111295 0.000000 16 H 2.189083 2.892720 2.314006 1.105685 1.762875 17 O 3.864432 4.804206 4.006887 4.304428 5.326890 18 O 4.303943 5.326803 4.630222 3.864511 4.804278 19 H 3.993518 4.496467 4.936463 3.477451 3.811766 20 H 3.477542 3.812331 4.311369 3.993351 4.495404 21 C 4.639306 5.599045 4.964111 4.639499 5.598926 22 H 4.816165 5.643453 5.346112 4.816164 5.642962 23 H 5.612940 6.605103 5.814185 5.613187 6.605104 16 17 18 19 20 16 H 0.000000 17 O 4.631731 0.000000 18 O 4.007539 2.328510 0.000000 19 H 4.311405 3.963385 3.145189 0.000000 20 H 4.936786 3.145082 3.963865 2.498785 0.000000 21 C 4.965093 1.453064 1.453067 3.434498 3.434896 22 H 5.346754 2.083343 2.083351 2.817707 2.818358 23 H 5.815288 2.074599 2.074594 4.428009 4.428391 21 22 23 21 C 0.000000 22 H 1.097856 0.000000 23 H 1.097153 1.865073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622437 -0.699407 -0.956056 2 6 0 -0.990613 -1.356700 0.290923 3 6 0 -0.990500 1.356661 0.291030 4 6 0 0.622589 0.699937 -0.955684 5 1 0 0.295033 -1.413854 -1.686942 6 1 0 0.295510 1.414832 -1.686300 7 6 0 -0.600322 -0.704070 1.452481 8 6 0 -0.600369 0.703881 1.452579 9 1 0 -0.836196 2.430077 0.189097 10 1 0 -0.836139 -2.430050 0.188687 11 6 0 -2.080827 0.771328 -0.574410 12 1 0 -3.054435 1.137282 -0.183108 13 1 0 -2.017785 1.156794 -1.608816 14 6 0 -2.081208 -0.771236 -0.574074 15 1 0 -3.054710 -1.136512 -0.181846 16 1 0 -2.019136 -1.157212 -1.608341 17 8 0 1.749316 1.164202 -0.243518 18 8 0 1.749083 -1.164308 -0.244212 19 1 0 -0.138473 -1.249524 2.270164 20 1 0 -0.138679 1.249261 2.270399 21 6 0 2.403938 -0.000287 0.328173 22 1 0 2.237553 -0.000589 1.413348 23 1 0 3.449511 -0.000300 -0.004275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533355 1.0814465 0.9943067 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 658.6050650398 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= 9.75D-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=164758057. 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) = -500.485118128 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= 1.54D-01 2.24D-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= 3.72D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.51D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-06 1.36D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-09 5.61D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.44D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 385 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 -- -19.16390 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -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 -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32776 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64146 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72662 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77591 0.80107 0.81625 0.83723 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06448 1.08626 1.12203 1.14493 1.14720 Alpha virt. eigenvalues -- 1.19660 1.22467 1.23177 1.24549 1.29741 Alpha virt. eigenvalues -- 1.34489 1.37463 1.43126 1.44013 1.46359 Alpha virt. eigenvalues -- 1.47633 1.48044 1.54389 1.58076 1.63309 Alpha virt. eigenvalues -- 1.65282 1.65744 1.71052 1.72673 1.75629 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85415 1.86718 1.89050 Alpha virt. eigenvalues -- 1.90425 1.93703 1.97111 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01700 2.02782 2.02906 2.07053 2.09494 Alpha virt. eigenvalues -- 2.12023 2.15211 2.17239 2.19874 2.24160 Alpha virt. eigenvalues -- 2.24888 2.28817 2.29746 2.31931 2.32811 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41055 2.44797 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51506 2.54842 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65853 2.68553 2.69546 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85336 2.86958 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13299 4.01600 4.11847 4.15138 Alpha virt. eigenvalues -- 4.24721 4.28718 4.38999 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932007 0.159085 -0.012653 0.471486 0.367983 -0.040674 2 C 0.159085 5.034158 -0.023546 -0.012638 -0.034824 0.002268 3 C -0.012653 -0.023546 5.034187 0.159121 0.002269 -0.034846 4 C 0.471486 -0.012638 0.159121 4.932016 -0.040675 0.367980 5 H 0.367983 -0.034824 0.002269 -0.040675 0.562666 -0.001619 6 H -0.040674 0.002268 -0.034846 0.367980 -0.001619 0.562675 7 C -0.021678 0.528004 -0.040470 -0.036065 0.000169 0.001386 8 C -0.036084 -0.040490 0.527996 -0.021717 0.001386 0.000171 9 H 0.001639 0.000279 0.361980 -0.014495 -0.000062 -0.000546 10 H -0.014490 0.361982 0.000278 0.001637 -0.000544 -0.000062 11 C -0.012990 -0.038504 0.365902 -0.025154 0.000142 -0.002556 12 H 0.000494 0.002076 -0.033015 0.002911 0.000025 -0.000344 13 H 0.000642 0.002017 -0.039179 -0.006434 -0.000588 0.008637 14 C -0.025137 0.365910 -0.038512 -0.012977 -0.002543 0.000142 15 H 0.002910 -0.033039 0.002069 0.000493 -0.000343 0.000025 16 H -0.006422 -0.039142 0.002022 0.000640 0.008620 -0.000585 17 O -0.036303 -0.000167 -0.032979 0.226595 0.002058 -0.034809 18 O 0.226600 -0.032976 -0.000166 -0.036308 -0.034811 0.002058 19 H 0.000658 -0.050519 0.005936 0.000524 -0.000176 0.000013 20 H 0.000523 0.005937 -0.050515 0.000657 0.000013 -0.000176 21 C -0.053336 0.000364 0.000365 -0.053341 0.005552 0.005552 22 H 0.003749 0.001403 0.001403 0.003750 -0.000345 -0.000345 23 H 0.004158 -0.000134 -0.000134 0.004158 0.000066 0.000066 7 8 9 10 11 12 1 C -0.021678 -0.036084 0.001639 -0.014490 -0.012990 0.000494 2 C 0.528004 -0.040490 0.000279 0.361982 -0.038504 0.002076 3 C -0.040470 0.527996 0.361980 0.000278 0.365902 -0.033015 4 C -0.036065 -0.021717 -0.014495 0.001637 -0.025154 0.002911 5 H 0.000169 0.001386 -0.000062 -0.000544 0.000142 0.000025 6 H 0.001386 0.000171 -0.000546 -0.000062 -0.002556 -0.000344 7 C 4.882620 0.551358 0.006847 -0.036896 -0.029312 0.002363 8 C 0.551358 4.882623 -0.036893 0.006848 -0.024933 -0.006285 9 H 0.006847 -0.036893 0.607352 -0.000004 -0.051168 -0.000901 10 H -0.036896 0.006848 -0.000004 0.607339 0.005494 -0.000119 11 C -0.029312 -0.024933 -0.051168 0.005494 5.086112 0.363281 12 H 0.002363 -0.006285 -0.000901 -0.000119 0.363281 0.608933 13 H 0.000771 0.004049 -0.001361 -0.000179 0.359006 -0.042685 14 C -0.024942 -0.029296 0.005493 -0.051164 0.334343 -0.035432 15 H -0.006297 0.002369 -0.000119 -0.000894 -0.035447 -0.011027 16 H 0.004051 0.000770 -0.000179 -0.001370 -0.030676 0.004902 17 O 0.002955 0.003098 0.001669 -0.000020 0.000865 -0.000042 18 O 0.003092 0.002955 -0.000020 0.001671 0.000257 -0.000001 19 H 0.368951 -0.050672 -0.000140 -0.007364 -0.000131 0.000006 20 H -0.050669 0.368951 -0.007365 -0.000140 0.005177 -0.000024 21 C -0.000110 -0.000108 -0.000118 -0.000118 -0.000034 0.000001 22 H -0.000761 -0.000766 -0.000006 -0.000006 -0.000039 0.000002 23 H 0.000462 0.000462 0.000001 0.000001 0.000005 0.000000 13 14 15 16 17 18 1 C 0.000642 -0.025137 0.002910 -0.006422 -0.036303 0.226600 2 C 0.002017 0.365910 -0.033039 -0.039142 -0.000167 -0.032976 3 C -0.039179 -0.038512 0.002069 0.002022 -0.032979 -0.000166 4 C -0.006434 -0.012977 0.000493 0.000640 0.226595 -0.036308 5 H -0.000588 -0.002543 -0.000343 0.008620 0.002058 -0.034811 6 H 0.008637 0.000142 0.000025 -0.000585 -0.034809 0.002058 7 C 0.000771 -0.024942 -0.006297 0.004051 0.002955 0.003092 8 C 0.004049 -0.029296 0.002369 0.000770 0.003098 0.002955 9 H -0.001361 0.005493 -0.000119 -0.000179 0.001669 -0.000020 10 H -0.000179 -0.051164 -0.000894 -0.001370 -0.000020 0.001671 11 C 0.359006 0.334343 -0.035447 -0.030676 0.000865 0.000257 12 H -0.042685 -0.035432 -0.011027 0.004902 -0.000042 -0.000001 13 H 0.627305 -0.030677 0.004908 -0.012256 0.000187 -0.000005 14 C -0.030677 5.086024 0.363291 0.359023 0.000257 0.000866 15 H 0.004908 0.363291 0.608949 -0.042679 -0.000001 -0.000042 16 H -0.012256 0.359023 -0.042679 0.627238 -0.000005 0.000186 17 O 0.000187 0.000257 -0.000001 -0.000005 8.234618 -0.040873 18 O -0.000005 0.000866 -0.000042 0.000186 -0.040873 8.234598 19 H 0.000015 0.005176 -0.000024 -0.000175 -0.000046 0.000093 20 H -0.000175 -0.000132 0.000005 0.000015 0.000095 -0.000045 21 C -0.000011 -0.000034 0.000001 -0.000011 0.250638 0.250640 22 H -0.000003 -0.000039 0.000002 -0.000003 -0.044659 -0.044659 23 H 0.000000 0.000005 0.000000 0.000000 -0.037544 -0.037544 19 20 21 22 23 1 C 0.000658 0.000523 -0.053336 0.003749 0.004158 2 C -0.050519 0.005937 0.000364 0.001403 -0.000134 3 C 0.005936 -0.050515 0.000365 0.001403 -0.000134 4 C 0.000524 0.000657 -0.053341 0.003750 0.004158 5 H -0.000176 0.000013 0.005552 -0.000345 0.000066 6 H 0.000013 -0.000176 0.005552 -0.000345 0.000066 7 C 0.368951 -0.050669 -0.000110 -0.000761 0.000462 8 C -0.050672 0.368951 -0.000108 -0.000766 0.000462 9 H -0.000140 -0.007365 -0.000118 -0.000006 0.000001 10 H -0.007364 -0.000140 -0.000118 -0.000006 0.000001 11 C -0.000131 0.005177 -0.000034 -0.000039 0.000005 12 H 0.000006 -0.000024 0.000001 0.000002 0.000000 13 H 0.000015 -0.000175 -0.000011 -0.000003 0.000000 14 C 0.005176 -0.000132 -0.000034 -0.000039 0.000005 15 H -0.000024 0.000005 0.000001 0.000002 0.000000 16 H -0.000175 0.000015 -0.000011 -0.000003 0.000000 17 O -0.000046 0.000095 0.250638 -0.044659 -0.037544 18 O 0.000093 -0.000045 0.250640 -0.044659 -0.037544 19 H 0.612712 -0.007234 -0.000235 0.001129 -0.000005 20 H -0.007234 0.612704 -0.000234 0.001126 -0.000005 21 C -0.000235 -0.000234 4.669260 0.361531 0.355660 22 H 0.001129 0.001126 0.361531 0.626090 -0.059681 23 H -0.000005 -0.000005 0.355660 -0.059681 0.620094 Mulliken charges: 1 1 C 0.087835 2 C -0.157504 3 C -0.157515 4 C 0.087837 5 H 0.165579 6 H 0.165587 7 C -0.105827 8 C -0.105793 9 H 0.128116 10 H 0.128120 11 C -0.269639 12 H 0.144883 13 H 0.126015 14 C -0.269646 15 H 0.144890 16 H 0.126034 17 O -0.495587 18 O -0.495565 19 H 0.121509 20 H 0.121511 21 C 0.208128 22 H 0.151125 23 H 0.149909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253414 2 C -0.029385 3 C -0.029400 4 C 0.253424 7 C 0.015682 8 C 0.015717 11 C 0.001259 14 C 0.001278 17 O -0.495587 18 O -0.495565 21 C 0.509162 APT charges: 1 1 C -0.353752 2 C -0.482106 3 C -0.482220 4 C -0.353755 5 H 0.483216 6 H 0.483259 7 C -0.497386 8 C -0.497400 9 H 0.466526 10 H 0.466482 11 C -0.945796 12 H 0.558201 13 H 0.407627 14 C -0.945983 15 H 0.558085 16 H 0.407892 17 O -0.333001 18 O -0.333008 19 H 0.489209 20 H 0.489253 21 C -0.524152 22 H 0.304450 23 H 0.634360 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.129464 2 C -0.015624 3 C -0.015693 4 C 0.129503 7 C -0.008178 8 C -0.008148 11 C 0.020032 14 C 0.019995 17 O -0.333001 18 O -0.333008 21 C 0.414658 Electronic spatial extent (au): = 1410.8864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4378 Y= 0.0001 Z= -0.6646 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6256 YY= -66.2824 ZZ= -62.7794 XY= -0.0012 XZ= 3.8730 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0632 YY= -1.7199 ZZ= 1.7831 XY= -0.0012 XZ= 3.8730 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3725 YYY= 0.0041 ZZZ= -3.1499 XYY= -4.3868 XXY= -0.0038 XXZ= 2.3020 XZZ= 9.8005 YZZ= -0.0017 YYZ= -2.9594 XYZ= -0.0053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6888 YYYY= -455.1770 ZZZZ= -374.2095 XXXY= -0.0186 XXXZ= 9.5877 YYYX= 0.0002 YYYZ= -0.0010 ZZZX= 10.5871 ZZZY= 0.0098 XXYY= -266.3763 XXZZ= -239.5861 YYZZ= -133.3006 XXYZ= -0.0046 YYXZ= 2.6219 ZZXY= 0.0037 N-N= 6.586050650398D+02 E-N=-2.482279282875D+03 KE= 4.957891857388D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.801 0.005 173.591 -16.429 0.001 165.689 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 -0.004296641 0.014645928 0.020483403 2 6 -0.011010491 -0.001654873 -0.018275473 3 6 -0.011012037 0.001642257 -0.018263382 4 6 -0.004292322 -0.014637106 0.020489984 5 1 -0.000360001 -0.003913371 -0.011769258 6 1 -0.000360556 0.003915051 -0.011765802 7 6 0.004959890 -0.015256228 0.013697658 8 6 0.004974532 0.015253605 0.013700116 9 1 0.001649822 -0.000150682 0.003610508 10 1 0.001650822 0.000158403 0.003612566 11 6 0.014046609 -0.008923328 -0.000111396 12 1 -0.005670613 0.002519952 -0.003748908 13 1 -0.000760987 -0.000227212 0.004951952 14 6 0.014052448 0.008918448 -0.000090409 15 1 -0.005671594 -0.002514286 -0.003757929 16 1 -0.000768169 0.000221200 0.004952176 17 8 -0.003986394 0.018080936 -0.000479174 18 8 -0.004001903 -0.018074727 -0.000465775 19 1 -0.001477797 0.000387906 -0.000140498 20 1 -0.001479466 -0.000387679 -0.000141980 21 6 0.022877618 -0.000007301 -0.021293094 22 1 -0.008497658 0.000000603 -0.002826116 23 1 -0.000565111 0.000002505 0.007630830 ------------------------------------------------------------------- Cartesian Forces: Max 0.022877618 RMS 0.009298357 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480297 RMS 0.003591427 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 --- -0.04160 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 0.19123 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31515 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35270 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41546 0.41729 0.43886 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 0.55190 0.55186 0.18634 -0.18629 -0.14236 D21 R2 D26 D50 D27 1 0.14231 -0.13194 0.12184 -0.12183 0.12042 RFO step: Lambda0=4.220514381D-03 Lambda=-1.19698857D-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)= 0.03930446 RMS(Int)= 0.00049668 Iteration 2 RMS(Cart)= 0.00048878 RMS(Int)= 0.00016084 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04813 0.00083 0.00000 0.18351 0.18363 4.23176 R2 2.64438 0.00248 0.00000 -0.02291 -0.02275 2.62163 R3 2.02811 0.00530 0.00000 0.00887 0.00887 2.03698 R4 2.66725 -0.00892 0.00000 -0.03075 -0.03084 2.63641 R5 2.62357 0.01192 0.00000 -0.00450 -0.00464 2.61893 R6 2.05832 -0.00042 0.00000 -0.00074 -0.00074 2.05758 R7 2.85367 0.00361 0.00000 0.00564 0.00560 2.85926 R8 4.04756 0.00084 0.00000 0.18370 0.18382 4.23138 R9 2.62360 0.01191 0.00000 -0.00452 -0.00466 2.61895 R10 2.05835 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R11 2.85368 0.00361 0.00000 0.00564 0.00559 2.85927 R12 2.02814 0.00529 0.00000 0.00885 0.00885 2.03699 R13 2.66728 -0.00893 0.00000 -0.03079 -0.03087 2.63641 R14 2.66064 -0.01157 0.00000 0.00279 0.00250 2.66315 R15 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R16 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R17 2.10002 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R18 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07930 R19 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R20 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08259 R21 2.08944 -0.00451 0.00000 -0.01016 -0.01016 2.07928 R22 2.74589 -0.01548 0.00000 -0.04368 -0.04348 2.70242 R23 2.74590 -0.01548 0.00000 -0.04370 -0.04349 2.70241 R24 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R25 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 A1 1.88258 -0.00062 0.00000 -0.00887 -0.00865 1.87393 A2 1.53324 0.00226 0.00000 0.00131 0.00047 1.53372 A3 1.77870 0.00559 0.00000 0.01676 0.01667 1.79538 A4 2.29951 -0.00319 0.00000 -0.03811 -0.03819 2.26132 A5 1.90621 -0.00306 0.00000 -0.00136 -0.00144 1.90477 A6 1.94733 0.00302 0.00000 0.03835 0.03847 1.98581 A7 1.70228 0.00252 0.00000 0.00320 0.00321 1.70549 A8 1.71220 0.00001 0.00000 0.00310 0.00328 1.71549 A9 1.66234 0.00102 0.00000 -0.01263 -0.01280 1.64954 A10 2.09658 -0.00076 0.00000 -0.00754 -0.00768 2.08890 A11 2.09442 0.00006 0.00000 0.00586 0.00601 2.10042 A12 2.01608 -0.00078 0.00000 0.00427 0.00426 2.02034 A13 1.70236 0.00252 0.00000 0.00315 0.00317 1.70553 A14 1.71227 0.00002 0.00000 0.00310 0.00328 1.71555 A15 1.66226 0.00102 0.00000 -0.01267 -0.01283 1.64943 A16 2.09653 -0.00077 0.00000 -0.00753 -0.00768 2.08885 A17 2.09453 0.00006 0.00000 0.00587 0.00602 2.10055 A18 2.01599 -0.00078 0.00000 0.00429 0.00428 2.02027 A19 1.88250 -0.00061 0.00000 -0.00883 -0.00861 1.87389 A20 2.29948 -0.00319 0.00000 -0.03810 -0.03819 2.26130 A21 1.90619 -0.00307 0.00000 -0.00137 -0.00145 1.90475 A22 1.53328 0.00225 0.00000 0.00124 0.00040 1.53368 A23 1.77895 0.00558 0.00000 0.01673 0.01664 1.79559 A24 1.94729 0.00302 0.00000 0.03837 0.03850 1.98579 A25 2.06023 -0.00029 0.00000 0.00496 0.00480 2.06504 A26 2.10992 -0.00011 0.00000 -0.00751 -0.00759 2.10233 A27 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A28 2.06024 -0.00030 0.00000 0.00497 0.00481 2.06505 A29 2.10990 -0.00011 0.00000 -0.00751 -0.00760 2.10231 A30 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09469 A31 1.87877 0.00169 0.00000 0.00320 0.00325 1.88202 A32 1.93891 -0.00148 0.00000 -0.00833 -0.00826 1.93065 A33 1.96889 -0.00151 0.00000 -0.00032 -0.00052 1.96837 A34 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A35 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90289 A36 1.92713 0.00171 0.00000 0.00919 0.00918 1.93630 A37 1.96887 -0.00150 0.00000 -0.00029 -0.00049 1.96838 A38 1.87869 0.00169 0.00000 0.00320 0.00326 1.88194 A39 1.93899 -0.00149 0.00000 -0.00835 -0.00828 1.93071 A40 1.90603 0.00023 0.00000 -0.00330 -0.00316 1.90286 A41 1.92716 0.00171 0.00000 0.00917 0.00915 1.93631 A42 1.83857 -0.00054 0.00000 -0.00058 -0.00061 1.83797 A43 1.86977 0.00120 0.00000 -0.00280 -0.00280 1.86697 A44 1.86977 0.00119 0.00000 -0.00281 -0.00282 1.86695 A45 1.85873 0.00364 0.00000 0.01216 0.01206 1.87079 A46 1.89741 0.00171 0.00000 0.01534 0.01503 1.91244 A47 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A48 1.89742 0.00171 0.00000 0.01534 0.01504 1.91245 A49 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A50 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95708 D1 -0.99907 0.00063 0.00000 0.00379 0.00368 -0.99539 D2 -3.12870 0.00079 0.00000 0.01006 0.01005 -3.11865 D3 1.11698 0.00138 0.00000 0.00774 0.00775 1.12473 D4 2.95455 0.00331 0.00000 0.04670 0.04665 3.00120 D5 0.82492 0.00347 0.00000 0.05297 0.05302 0.87794 D6 -1.21258 0.00406 0.00000 0.05065 0.05072 -1.16187 D7 1.00675 -0.00050 0.00000 0.00647 0.00624 1.01299 D8 -1.12287 -0.00034 0.00000 0.01275 0.01261 -1.11027 D9 3.12280 0.00025 0.00000 0.01043 0.01030 3.13311 D10 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00030 D11 -1.80807 -0.00091 0.00000 0.02785 0.02751 -1.78056 D12 1.91980 0.00473 0.00000 0.01442 0.01437 1.93417 D13 1.80753 0.00091 0.00000 -0.02780 -0.02747 1.78006 D14 -0.00025 0.00000 0.00000 0.00005 0.00005 -0.00020 D15 -2.55556 0.00564 0.00000 -0.01337 -0.01309 -2.56865 D16 -1.92015 -0.00473 0.00000 -0.01445 -0.01440 -1.93455 D17 2.55526 -0.00564 0.00000 0.01340 0.01312 2.56838 D18 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00008 D19 -1.89183 -0.00059 0.00000 -0.01089 -0.01097 -1.90280 D20 0.09655 0.00019 0.00000 -0.01345 -0.01336 0.08319 D21 2.77840 -0.00602 0.00000 -0.02785 -0.02794 2.75046 D22 1.13620 -0.00078 0.00000 0.00664 0.00644 1.14264 D23 -1.81398 0.00074 0.00000 0.03453 0.03437 -1.77961 D24 2.95050 0.00061 0.00000 0.01023 0.01019 2.96068 D25 0.00032 0.00214 0.00000 0.03812 0.03812 0.03843 D26 -0.61847 -0.00355 0.00000 0.01817 0.01814 -0.60033 D27 2.71454 -0.00202 0.00000 0.04606 0.04607 2.76061 D28 -1.18833 -0.00059 0.00000 -0.01621 -0.01601 -1.20434 D29 2.99092 -0.00109 0.00000 -0.01407 -0.01395 2.97697 D30 0.98639 -0.00062 0.00000 -0.01079 -0.01071 0.97568 D31 0.58896 0.00301 0.00000 -0.01889 -0.01881 0.57015 D32 -1.51497 0.00251 0.00000 -0.01675 -0.01676 -1.53173 D33 2.76368 0.00298 0.00000 -0.01347 -0.01351 2.75017 D34 -2.96113 -0.00097 0.00000 -0.01412 -0.01400 -2.97513 D35 1.21812 -0.00147 0.00000 -0.01198 -0.01194 1.20618 D36 -0.78641 -0.00101 0.00000 -0.00870 -0.00870 -0.79511 D37 0.99957 -0.00063 0.00000 -0.00377 -0.00366 0.99591 D38 -2.95409 -0.00331 0.00000 -0.04669 -0.04664 -3.00073 D39 -1.00632 0.00050 0.00000 -0.00645 -0.00621 -1.01253 D40 3.12917 -0.00079 0.00000 -0.01005 -0.01004 3.11914 D41 -0.82448 -0.00347 0.00000 -0.05297 -0.05301 -0.87750 D42 1.12328 0.00034 0.00000 -0.01273 -0.01259 1.11070 D43 -1.11660 -0.00138 0.00000 -0.00772 -0.00773 -1.12432 D44 1.21293 -0.00406 0.00000 -0.05064 -0.05070 1.16223 D45 -3.12248 -0.00025 0.00000 -0.01040 -0.01028 -3.13276 D46 -1.13626 0.00079 0.00000 -0.00656 -0.00635 -1.14261 D47 1.81389 -0.00074 0.00000 -0.03448 -0.03433 1.77957 D48 -2.95067 -0.00061 0.00000 -0.01012 -0.01007 -2.96074 D49 -0.00052 -0.00214 0.00000 -0.03804 -0.03804 -0.03856 D50 0.61839 0.00355 0.00000 -0.01815 -0.01812 0.60027 D51 -2.71464 0.00202 0.00000 -0.04608 -0.04609 -2.76073 D52 -2.98979 0.00108 0.00000 0.01396 0.01385 -2.97594 D53 -0.98527 0.00062 0.00000 0.01069 0.01060 -0.97467 D54 1.18936 0.00059 0.00000 0.01613 0.01593 1.20529 D55 1.51603 -0.00251 0.00000 0.01672 0.01672 1.53275 D56 -2.76264 -0.00298 0.00000 0.01344 0.01348 -2.74916 D57 -0.58800 -0.00301 0.00000 0.01888 0.01880 -0.56920 D58 -1.21697 0.00147 0.00000 0.01186 0.01182 -1.20515 D59 0.78754 0.00100 0.00000 0.00858 0.00858 0.79612 D60 2.96218 0.00097 0.00000 0.01402 0.01390 2.97608 D61 -0.09646 -0.00019 0.00000 0.01348 0.01339 -0.08307 D62 1.89193 0.00060 0.00000 0.01095 0.01103 1.90297 D63 -2.77816 0.00602 0.00000 0.02783 0.02792 -2.75024 D64 -0.00018 0.00000 0.00000 -0.00001 -0.00001 -0.00019 D65 -2.95180 0.00154 0.00000 0.02832 0.02845 -2.92336 D66 2.95148 -0.00154 0.00000 -0.02830 -0.02842 2.92306 D67 -0.00015 0.00000 0.00000 0.00003 0.00003 -0.00011 D68 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D69 2.08757 0.00132 0.00000 0.00159 0.00163 2.08920 D70 -2.18182 0.00176 0.00000 0.00414 0.00421 -2.17761 D71 -2.08899 -0.00132 0.00000 -0.00156 -0.00160 -2.09060 D72 -0.00078 0.00000 0.00000 0.00002 0.00002 -0.00076 D73 2.01302 0.00044 0.00000 0.00257 0.00261 2.01562 D74 2.18042 -0.00176 0.00000 -0.00412 -0.00419 2.17623 D75 -2.01455 -0.00044 0.00000 -0.00253 -0.00256 -2.01711 D76 -0.00075 0.00000 0.00000 0.00002 0.00002 -0.00073 D77 0.15264 0.00084 0.00000 -0.02009 -0.02009 0.13255 D78 -1.88898 -0.00396 0.00000 -0.05224 -0.05246 -1.94144 D79 2.17549 0.00393 0.00000 0.01702 0.01729 2.19278 D80 -0.15267 -0.00084 0.00000 0.02008 0.02008 -0.13259 D81 1.88894 0.00396 0.00000 0.05222 0.05244 1.94139 D82 -2.17553 -0.00393 0.00000 -0.01703 -0.01730 -2.19283 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190954 0.001800 NO RMS Displacement 0.039260 0.001200 NO Predicted change in Energy=-4.002930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.500474 0.598403 -0.008320 2 6 0 -0.795864 1.267044 1.280835 3 6 0 -0.795906 -1.457070 1.280964 4 6 0 -2.500624 -0.788902 -0.007945 5 1 0 -2.147931 1.284734 -0.761038 6 1 0 -2.148369 -1.475702 -0.760379 7 6 0 -1.171428 0.609694 2.441655 8 6 0 -1.171337 -0.799581 2.441759 9 1 0 -0.947505 -2.532029 1.197069 10 1 0 -0.947609 2.341955 1.196673 11 6 0 0.270163 -0.871291 0.381121 12 1 0 1.248591 -1.230876 0.738748 13 1 0 0.172503 -1.264334 -0.641949 14 6 0 0.270512 0.681148 0.381442 15 1 0 1.248842 1.040123 0.739962 16 1 0 0.173779 1.074664 -0.641528 17 8 0 -3.617524 -1.245883 0.692117 18 8 0 -3.617321 1.056031 0.691407 19 1 0 -1.648345 1.153512 3.253104 20 1 0 -1.648093 -1.343342 3.253340 21 6 0 -4.269835 -0.094696 1.234636 22 1 0 -4.166714 -0.094375 2.326605 23 1 0 -5.321676 -0.094695 0.918311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.239351 0.000000 3 C 2.965261 2.724114 0.000000 4 C 1.387305 2.965480 2.239151 0.000000 5 H 1.077925 2.449009 3.676307 2.234168 0.000000 6 H 2.234163 3.676749 2.448792 1.077931 2.760436 7 C 2.787268 1.385878 2.399945 3.118232 3.415623 8 C 3.118309 2.399930 1.385888 2.787143 3.944112 9 H 3.696522 3.803020 1.088832 2.627304 4.454535 10 H 2.627426 1.088827 3.802987 3.696651 2.528067 11 C 3.160395 2.553111 1.513062 2.799182 3.435135 12 H 4.237907 3.273111 2.127235 3.848311 4.484865 13 H 3.319048 3.323057 2.161610 2.788118 3.449108 14 C 2.799486 1.513057 2.553109 3.160991 2.741978 15 H 3.848690 2.127172 3.272561 4.238300 3.721680 16 H 2.789158 2.161642 3.323544 3.320653 2.334256 17 O 2.267114 3.824023 2.890133 1.395129 3.267321 18 O 1.395130 2.890081 3.824087 2.267131 2.078703 19 H 3.416307 2.151618 3.380996 3.890218 4.047239 20 H 3.890418 3.381003 2.151610 3.416167 4.824091 21 C 2.270675 3.731614 3.731808 2.270691 3.223045 22 H 2.950961 3.782820 3.783206 2.950991 3.938397 23 H 3.049297 4.740119 4.740272 3.049296 3.846518 6 7 8 9 10 6 H 0.000000 7 C 3.944149 0.000000 8 C 3.415468 1.409276 0.000000 9 H 2.527747 3.386674 2.144930 0.000000 10 H 4.454928 2.144948 3.386672 4.873984 0.000000 11 C 2.741831 2.918441 2.515809 2.215071 3.531719 12 H 3.721110 3.484836 2.990370 2.593433 4.218780 13 H 2.333484 3.850552 3.395756 2.498691 4.200060 14 C 3.436094 2.515705 2.918287 3.531759 2.215107 15 H 4.485693 2.989772 3.483948 4.218193 2.593791 16 H 3.451212 3.395849 3.850817 4.200709 2.498503 17 O 2.078697 3.533757 3.040438 3.006351 4.500623 18 O 3.267289 3.040555 3.534101 4.500865 3.006036 19 H 4.823986 1.087032 2.168039 4.278045 2.476356 20 H 4.046942 2.168039 1.087030 2.476298 4.278080 21 C 3.223023 3.398998 3.399220 4.120664 4.120181 22 H 3.938433 3.079073 3.079425 4.193007 4.192265 23 H 3.846434 4.476751 4.476949 5.015144 5.014700 11 12 13 14 15 11 C 0.000000 12 H 1.102052 0.000000 13 H 1.100316 1.750831 0.000000 14 C 1.552439 2.177186 2.200418 0.000000 15 H 2.177173 2.270999 2.894600 1.102057 0.000000 16 H 2.200419 2.894114 2.338999 1.100308 1.750847 17 O 3.918055 4.866362 4.018007 4.350494 5.376768 18 O 4.350101 5.376735 4.639472 3.918145 4.866431 19 H 4.003597 4.516584 4.932840 3.485913 3.836983 20 H 3.485997 3.837525 4.300476 4.003424 4.515552 21 C 4.684354 5.655955 4.962256 4.684509 5.655821 22 H 4.906565 5.756601 5.386086 4.906534 5.756107 23 H 5.671009 6.670199 5.829963 5.671219 6.670182 16 17 18 19 20 16 H 0.000000 17 O 4.640854 0.000000 18 O 4.018644 2.301914 0.000000 19 H 4.300525 4.024104 3.232439 0.000000 20 H 4.933150 3.232340 4.024718 2.496854 0.000000 21 C 4.963174 1.430058 1.430051 3.536163 3.536639 22 H 5.386682 2.073435 2.073437 2.959358 2.960103 23 H 5.830997 2.068944 2.068933 4.527984 4.528432 21 22 23 21 C 0.000000 22 H 1.096828 0.000000 23 H 1.098377 1.821327 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698667 -0.693451 -0.945231 2 6 0 -1.042244 -1.362068 0.294476 3 6 0 -1.042297 1.362047 0.294425 4 6 0 0.698760 0.693854 -0.944945 5 1 0 0.367912 -1.379844 -1.707719 6 1 0 0.368239 1.380592 -1.707232 7 6 0 -0.700199 -0.704629 1.465560 8 6 0 -0.700340 0.704647 1.465568 9 1 0 -0.888387 2.437005 0.214847 10 1 0 -0.888109 -2.436979 0.214779 11 6 0 -2.082062 0.776170 -0.635627 12 1 0 -3.070370 1.135744 -0.306275 13 1 0 -1.955070 1.169150 -1.655497 14 6 0 -2.082368 -0.776268 -0.635214 15 1 0 -3.070580 -1.135254 -0.304918 16 1 0 -1.956279 -1.169849 -1.654956 17 8 0 1.795077 1.150920 -0.213122 18 8 0 1.794971 -1.150994 -0.213684 19 1 0 -0.246767 -1.248376 2.290410 20 1 0 -0.247110 1.248478 2.290472 21 6 0 2.431574 -0.000207 0.347986 22 1 0 2.297132 -0.000461 1.436543 23 1 0 3.492067 -0.000192 0.062002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376406 1.0404546 0.9659837 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 653.9173076017 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000034 0.013850 -0.000015 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=164758057. 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) = -500.489122216 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -0.000435123 0.006644252 0.006958261 2 6 -0.004618893 -0.000731794 -0.006813286 3 6 -0.004616008 0.000724198 -0.006807370 4 6 -0.000437201 -0.006637886 0.006959965 5 1 -0.000159489 -0.002435760 -0.004636635 6 1 -0.000158347 0.002435742 -0.004635990 7 6 0.002924302 -0.004709016 0.004934001 8 6 0.002930227 0.004709084 0.004935558 9 1 0.000905528 -0.000170779 0.001926957 10 1 0.000907250 0.000173426 0.001929105 11 6 0.004723295 -0.002881168 0.000216535 12 1 -0.001480009 0.000608353 -0.001111195 13 1 -0.000430902 -0.000036925 0.001383539 14 6 0.004725343 0.002880106 0.000223671 15 1 -0.001479892 -0.000605706 -0.001114879 16 1 -0.000434547 0.000034145 0.001382981 17 8 -0.001789552 0.004433336 -0.000190152 18 8 -0.001792842 -0.004431618 -0.000188853 19 1 -0.000907700 0.000056744 -0.000292463 20 1 -0.000908394 -0.000056941 -0.000293081 21 6 0.005964956 -0.000002748 -0.006586778 22 1 -0.002965270 0.000000100 -0.000671174 23 1 -0.000466731 0.000000855 0.002491285 ------------------------------------------------------------------- Cartesian Forces: Max 0.006959965 RMS 0.003211211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003891736 RMS 0.001175192 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 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05490 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25894 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31515 0.31910 Eigenvalues --- 0.32139 0.32741 0.33971 0.35270 0.35274 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41543 0.41745 0.43866 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 -0.55906 -0.55902 -0.17960 0.17954 0.14575 D21 R2 D26 D50 D27 1 -0.14570 0.12718 -0.11962 0.11961 -0.11607 RFO step: Lambda0=5.919843518D-04 Lambda=-2.36976293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505933 RMS(Int)= 0.00048821 Iteration 2 RMS(Cart)= 0.00053751 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23176 0.00085 0.00000 0.11038 0.11042 4.34218 R2 2.62163 0.00190 0.00000 -0.00997 -0.00990 2.61172 R3 2.03698 0.00163 0.00000 0.00460 0.00460 2.04159 R4 2.63641 -0.00146 0.00000 -0.01137 -0.01138 2.62503 R5 2.61893 0.00389 0.00000 -0.00448 -0.00453 2.61440 R6 2.05758 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R7 2.85926 0.00122 0.00000 0.00298 0.00297 2.86224 R8 4.23138 0.00085 0.00000 0.11093 0.11097 4.34235 R9 2.61895 0.00389 0.00000 -0.00451 -0.00456 2.61439 R10 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R11 2.85927 0.00122 0.00000 0.00296 0.00296 2.86223 R12 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R13 2.63641 -0.00146 0.00000 -0.01141 -0.01143 2.62499 R14 2.66315 -0.00349 0.00000 0.00358 0.00347 2.66662 R15 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R16 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R17 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R18 2.07930 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R19 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R20 2.08259 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R21 2.07928 -0.00123 0.00000 -0.00383 -0.00383 2.07545 R22 2.70242 -0.00359 0.00000 -0.01188 -0.01184 2.69058 R23 2.70241 -0.00359 0.00000 -0.01190 -0.01186 2.69055 R24 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R25 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 A1 1.87393 -0.00034 0.00000 -0.00519 -0.00512 1.86881 A2 1.53372 0.00095 0.00000 0.01029 0.00993 1.54365 A3 1.79538 0.00236 0.00000 0.01210 0.01209 1.80747 A4 2.26132 -0.00151 0.00000 -0.03793 -0.03789 2.22342 A5 1.90477 -0.00104 0.00000 0.00227 0.00214 1.90690 A6 1.98581 0.00117 0.00000 0.02800 0.02794 2.01375 A7 1.70549 0.00112 0.00000 0.00246 0.00249 1.70798 A8 1.71549 0.00007 0.00000 0.01326 0.01335 1.72884 A9 1.64954 0.00032 0.00000 -0.00909 -0.00918 1.64037 A10 2.08890 -0.00032 0.00000 -0.00971 -0.00982 2.07908 A11 2.10042 -0.00011 0.00000 0.00311 0.00317 2.10360 A12 2.02034 -0.00020 0.00000 0.00405 0.00408 2.02442 A13 1.70553 0.00112 0.00000 0.00234 0.00237 1.70790 A14 1.71555 0.00007 0.00000 0.01324 0.01333 1.72888 A15 1.64943 0.00032 0.00000 -0.00913 -0.00921 1.64021 A16 2.08885 -0.00032 0.00000 -0.00968 -0.00978 2.07907 A17 2.10055 -0.00011 0.00000 0.00311 0.00317 2.10372 A18 2.02027 -0.00020 0.00000 0.00409 0.00412 2.02439 A19 1.87389 -0.00033 0.00000 -0.00524 -0.00517 1.86872 A20 2.26130 -0.00151 0.00000 -0.03786 -0.03782 2.22347 A21 1.90475 -0.00104 0.00000 0.00229 0.00216 1.90691 A22 1.53368 0.00094 0.00000 0.01015 0.00979 1.54346 A23 1.79559 0.00236 0.00000 0.01202 0.01202 1.80762 A24 1.98579 0.00117 0.00000 0.02805 0.02799 2.01378 A25 2.06504 -0.00011 0.00000 0.00317 0.00311 2.06815 A26 2.10233 -0.00008 0.00000 -0.00572 -0.00589 2.09645 A27 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09118 A28 2.06505 -0.00011 0.00000 0.00319 0.00313 2.06817 A29 2.10231 -0.00008 0.00000 -0.00573 -0.00589 2.09642 A30 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A31 1.88202 0.00060 0.00000 0.00300 0.00303 1.88505 A32 1.93065 -0.00058 0.00000 -0.00579 -0.00576 1.92489 A33 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A34 1.83794 -0.00014 0.00000 0.00028 0.00027 1.83821 A35 1.90289 0.00005 0.00000 0.00062 0.00065 1.90354 A36 1.93630 0.00054 0.00000 0.00177 0.00178 1.93808 A37 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96856 A38 1.88194 0.00060 0.00000 0.00302 0.00305 1.88499 A39 1.93071 -0.00058 0.00000 -0.00581 -0.00578 1.92492 A40 1.90286 0.00005 0.00000 0.00063 0.00067 1.90353 A41 1.93631 0.00054 0.00000 0.00176 0.00176 1.93807 A42 1.83797 -0.00014 0.00000 0.00029 0.00028 1.83825 A43 1.86697 0.00056 0.00000 -0.00232 -0.00277 1.86420 A44 1.86695 0.00056 0.00000 -0.00232 -0.00277 1.86419 A45 1.87079 0.00096 0.00000 0.00814 0.00775 1.87855 A46 1.91244 0.00062 0.00000 0.00442 0.00446 1.91690 A47 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A48 1.91245 0.00062 0.00000 0.00444 0.00448 1.91693 A49 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 -0.99539 0.00027 0.00000 0.00271 0.00268 -0.99271 D2 -3.11865 0.00030 0.00000 0.00889 0.00887 -3.10977 D3 1.12473 0.00043 0.00000 0.00445 0.00446 1.12919 D4 3.00120 0.00161 0.00000 0.04057 0.04056 3.04176 D5 0.87794 0.00164 0.00000 0.04675 0.04676 0.92470 D6 -1.16187 0.00176 0.00000 0.04231 0.04235 -1.11952 D7 1.01299 0.00004 0.00000 0.00865 0.00848 1.02147 D8 -1.11027 0.00007 0.00000 0.01484 0.01468 -1.09559 D9 3.13311 0.00019 0.00000 0.01039 0.01027 -3.13981 D10 -0.00030 0.00000 0.00000 0.00002 0.00002 -0.00028 D11 -1.78056 -0.00026 0.00000 0.00946 0.00940 -1.77115 D12 1.93417 0.00208 0.00000 0.01243 0.01240 1.94657 D13 1.78006 0.00026 0.00000 -0.00922 -0.00917 1.77090 D14 -0.00020 0.00000 0.00000 0.00022 0.00022 0.00002 D15 -2.56865 0.00234 0.00000 0.00320 0.00321 -2.56544 D16 -1.93455 -0.00208 0.00000 -0.01248 -0.01245 -1.94699 D17 2.56838 -0.00234 0.00000 -0.00305 -0.00307 2.56532 D18 -0.00008 0.00000 0.00000 -0.00007 -0.00007 -0.00015 D19 -1.90280 -0.00032 0.00000 -0.03270 -0.03267 -1.93547 D20 0.08319 0.00001 0.00000 -0.03186 -0.03175 0.05144 D21 2.75046 -0.00275 0.00000 -0.05689 -0.05715 2.69331 D22 1.14264 -0.00029 0.00000 0.00348 0.00339 1.14603 D23 -1.77961 0.00043 0.00000 0.03393 0.03387 -1.74575 D24 2.96068 0.00040 0.00000 0.01797 0.01790 2.97859 D25 0.03843 0.00112 0.00000 0.04842 0.04838 0.08681 D26 -0.60033 -0.00134 0.00000 0.01197 0.01196 -0.58837 D27 2.76061 -0.00062 0.00000 0.04242 0.04243 2.80304 D28 -1.20434 -0.00033 0.00000 -0.01025 -0.01020 -1.21454 D29 2.97697 -0.00052 0.00000 -0.01326 -0.01322 2.96375 D30 0.97568 -0.00039 0.00000 -0.01224 -0.01221 0.96347 D31 0.57015 0.00117 0.00000 -0.01231 -0.01229 0.55786 D32 -1.53173 0.00098 0.00000 -0.01531 -0.01531 -1.54703 D33 2.75017 0.00111 0.00000 -0.01430 -0.01430 2.73587 D34 -2.97513 -0.00053 0.00000 -0.02126 -0.02126 -2.99639 D35 1.20618 -0.00072 0.00000 -0.02427 -0.02428 1.18190 D36 -0.79511 -0.00059 0.00000 -0.02325 -0.02326 -0.81837 D37 0.99591 -0.00027 0.00000 -0.00275 -0.00271 0.99319 D38 -3.00073 -0.00161 0.00000 -0.04059 -0.04059 -3.04131 D39 -1.01253 -0.00004 0.00000 -0.00867 -0.00849 -1.02103 D40 3.11914 -0.00030 0.00000 -0.00892 -0.00890 3.11023 D41 -0.87750 -0.00164 0.00000 -0.04677 -0.04678 -0.92428 D42 1.11070 -0.00007 0.00000 -0.01484 -0.01469 1.09601 D43 -1.12432 -0.00043 0.00000 -0.00445 -0.00446 -1.12879 D44 1.16223 -0.00176 0.00000 -0.04229 -0.04234 1.11989 D45 -3.13276 -0.00020 0.00000 -0.01037 -0.01024 3.14018 D46 -1.14261 0.00029 0.00000 -0.00342 -0.00334 -1.14595 D47 1.77957 -0.00043 0.00000 -0.03384 -0.03378 1.74579 D48 -2.96074 -0.00040 0.00000 -0.01782 -0.01776 -2.97850 D49 -0.03856 -0.00112 0.00000 -0.04824 -0.04820 -0.08676 D50 0.60027 0.00134 0.00000 -0.01203 -0.01202 0.58825 D51 -2.76073 0.00062 0.00000 -0.04245 -0.04246 -2.80320 D52 -2.97594 0.00051 0.00000 0.01293 0.01290 -2.96305 D53 -0.97467 0.00039 0.00000 0.01191 0.01188 -0.96279 D54 1.20529 0.00033 0.00000 0.00996 0.00991 1.21520 D55 1.53275 -0.00098 0.00000 0.01516 0.01515 1.54791 D56 -2.74916 -0.00111 0.00000 0.01413 0.01413 -2.73503 D57 -0.56920 -0.00117 0.00000 0.01219 0.01217 -0.55703 D58 -1.20515 0.00072 0.00000 0.02390 0.02391 -1.18124 D59 0.79612 0.00059 0.00000 0.02288 0.02290 0.81901 D60 2.97608 0.00053 0.00000 0.02094 0.02093 2.99701 D61 -0.08307 -0.00001 0.00000 0.03197 0.03187 -0.05121 D62 1.90297 0.00032 0.00000 0.03274 0.03271 1.93568 D63 -2.75024 0.00275 0.00000 0.05675 0.05701 -2.69323 D64 -0.00019 0.00000 0.00000 0.00008 0.00008 -0.00011 D65 -2.92336 0.00073 0.00000 0.03068 0.03074 -2.89262 D66 2.92306 -0.00073 0.00000 -0.03055 -0.03061 2.89244 D67 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00007 D68 -0.00064 0.00000 0.00000 0.00010 0.00010 -0.00054 D69 2.08920 0.00051 0.00000 0.00450 0.00451 2.09371 D70 -2.17761 0.00068 0.00000 0.00622 0.00624 -2.17137 D71 -2.09060 -0.00050 0.00000 -0.00427 -0.00428 -2.09487 D72 -0.00076 0.00000 0.00000 0.00013 0.00013 -0.00062 D73 2.01562 0.00017 0.00000 0.00185 0.00186 2.01749 D74 2.17623 -0.00068 0.00000 -0.00598 -0.00600 2.17023 D75 -2.01711 -0.00017 0.00000 -0.00158 -0.00159 -2.01870 D76 -0.00073 0.00000 0.00000 0.00014 0.00014 -0.00059 D77 0.13255 0.00015 0.00000 -0.05047 -0.05047 0.08208 D78 -1.94144 -0.00147 0.00000 -0.06289 -0.06287 -2.00431 D79 2.19278 0.00124 0.00000 -0.02877 -0.02874 2.16405 D80 -0.13259 -0.00015 0.00000 0.05043 0.05042 -0.08217 D81 1.94139 0.00147 0.00000 0.06283 0.06282 2.00420 D82 -2.19283 -0.00124 0.00000 0.02873 0.02869 -2.16414 Item Value Threshold Converged? Maximum Force 0.003892 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217550 0.001800 NO RMS Displacement 0.035034 0.001200 NO Predicted change in Energy=-9.738957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529494 0.595858 -0.000644 2 6 0 -0.762555 1.270563 1.304155 3 6 0 -0.762471 -1.460693 1.304344 4 6 0 -2.529692 -0.786207 -0.000345 5 1 0 -2.167086 1.251715 -0.778906 6 1 0 -2.167472 -1.442545 -0.778285 7 6 0 -1.122203 0.610566 2.465652 8 6 0 -1.122090 -0.800548 2.465759 9 1 0 -0.904630 -2.538359 1.241661 10 1 0 -0.904788 2.348207 1.241286 11 6 0 0.282159 -0.874024 0.377702 12 1 0 1.267339 -1.233107 0.705854 13 1 0 0.153567 -1.268237 -0.639303 14 6 0 0.282398 0.683823 0.377919 15 1 0 1.267484 1.042505 0.706787 16 1 0 0.154529 1.078349 -0.639050 17 8 0 -3.641595 -1.244043 0.695077 18 8 0 -3.641388 1.054312 0.694428 19 1 0 -1.614901 1.151282 3.270286 20 1 0 -1.614651 -1.341216 3.270510 21 6 0 -4.314662 -0.094653 1.198134 22 1 0 -4.281836 -0.094363 2.294851 23 1 0 -5.358126 -0.094652 0.850715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.297782 0.000000 3 C 3.009114 2.731257 0.000000 4 C 1.382065 3.009119 2.297873 0.000000 5 H 1.080361 2.512410 3.697301 2.211507 0.000000 6 H 2.211531 3.697473 2.512310 1.080358 2.694260 7 C 2.839595 1.383480 2.401699 3.164355 3.468430 8 C 3.164471 2.401685 1.383474 2.839581 3.978900 9 H 3.742569 3.812084 1.088808 2.693222 4.476734 10 H 2.693100 1.088807 3.812080 3.742528 2.622379 11 C 3.195167 2.559101 1.514628 2.838510 3.443154 12 H 4.273194 3.278231 2.128406 3.887915 4.491561 13 H 3.328896 3.325930 2.157297 2.800089 3.428567 14 C 2.838623 1.514630 2.559094 3.195610 2.767800 15 H 3.888058 2.128360 3.277773 4.273497 3.747976 16 H 2.800775 2.157322 3.326320 3.330099 2.332277 17 O 2.259652 3.870800 2.950847 1.389083 3.252015 18 O 1.389106 2.950629 3.871100 2.259666 2.093620 19 H 3.441506 2.146251 3.378459 3.909954 4.087903 20 H 3.910197 3.378463 2.146228 3.441487 4.840066 21 C 2.258473 3.806904 3.807284 2.258476 3.214572 22 H 2.969244 3.902543 3.903062 2.969273 3.966368 23 H 3.033608 4.815464 4.815797 3.033577 3.827676 6 7 8 9 10 6 H 0.000000 7 C 3.978817 0.000000 8 C 3.468257 1.411114 0.000000 9 H 2.622168 3.385443 2.136748 0.000000 10 H 4.476923 2.136759 3.385442 4.886567 0.000000 11 C 2.767709 2.921605 2.517399 2.219213 3.540819 12 H 3.747593 3.493698 2.998957 2.590023 4.222634 13 H 2.331721 3.846847 3.389313 2.504200 4.211342 14 C 3.443851 2.517320 2.921475 3.540839 2.219232 15 H 4.492197 2.998463 3.492977 4.222175 2.590235 16 H 3.430157 3.389401 3.847057 4.211825 2.504069 17 O 2.093618 3.594697 3.111255 3.076522 4.548925 18 O 3.252016 3.111340 3.595133 4.549351 3.076068 19 H 4.839856 1.087457 2.167895 4.270042 2.460433 20 H 4.087618 2.167892 1.087457 2.460388 4.270070 21 C 3.214572 3.506527 3.506804 4.195463 4.194838 22 H 3.966396 3.241818 3.242207 4.299750 4.298907 23 H 3.827628 4.587854 4.588100 5.094917 5.094342 11 12 13 14 15 11 C 0.000000 12 H 1.098727 0.000000 13 H 1.098289 1.746759 0.000000 14 C 1.557847 2.179970 2.204966 0.000000 15 H 2.179965 2.275612 2.896946 1.098728 0.000000 16 H 2.204957 2.896539 2.346585 1.098283 1.746777 17 O 3.953921 4.908957 4.022985 4.383489 5.415486 18 O 4.383266 5.415535 4.644863 3.953926 4.908902 19 H 4.008460 4.535299 4.926098 3.490566 3.858951 20 H 3.490630 3.859406 4.291685 4.008324 4.534479 21 C 4.734057 5.718142 4.971775 4.734103 5.717946 22 H 5.011326 5.883451 5.446104 5.011231 5.882973 23 H 5.713492 6.724124 5.828912 5.713586 6.724028 16 17 18 19 20 16 H 0.000000 17 O 4.645854 0.000000 18 O 4.023398 2.298355 0.000000 19 H 4.291750 4.059159 3.278887 0.000000 20 H 4.926353 3.278842 4.059855 2.492498 0.000000 21 C 4.972409 1.423791 1.423776 3.624207 3.624738 22 H 5.446501 2.071461 2.071469 3.100911 3.101682 23 H 5.829640 2.071667 2.071650 4.628003 4.628492 21 22 23 21 C 0.000000 22 H 1.097209 0.000000 23 H 1.099781 1.801091 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743315 -0.690977 -0.929724 2 6 0 -1.079581 -1.365603 0.295726 3 6 0 -1.079917 1.365653 0.295373 4 6 0 0.743377 0.691088 -0.929690 5 1 0 0.415766 -1.347019 -1.723134 6 1 0 0.415884 1.347240 -1.723028 7 6 0 -0.771751 -0.705347 1.471872 8 6 0 -0.771994 0.705768 1.471696 9 1 0 -0.935219 2.443321 0.238831 10 1 0 -0.934608 -2.443246 0.239427 11 6 0 -2.082459 0.778703 -0.676480 12 1 0 -3.081228 1.137753 -0.392324 13 1 0 -1.909016 1.172732 -1.686875 14 6 0 -2.082568 -0.779144 -0.675967 15 1 0 -3.081212 -1.137859 -0.390949 16 1 0 -1.909780 -1.173853 -1.686202 17 8 0 1.823371 1.149167 -0.185828 18 8 0 1.823398 -1.149189 -0.186032 19 1 0 -0.315099 -1.245859 2.297631 20 1 0 -0.315582 1.246639 2.297352 21 6 0 2.473616 -0.000060 0.346752 22 1 0 2.392283 -0.000141 1.440942 23 1 0 3.531434 -0.000027 0.045856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282059 1.0116660 0.9432019 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 650.1578767749 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000069 0.008541 -0.000024 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=164758057. 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) = -500.490149236 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 0.000666294 0.001226486 0.000488703 2 6 -0.000536774 -0.000004384 -0.000933811 3 6 -0.000536800 0.000001756 -0.000936901 4 6 0.000669430 -0.001224049 0.000491544 5 1 -0.000239401 -0.000254764 -0.000523535 6 1 -0.000239836 0.000255090 -0.000524769 7 6 0.000393678 -0.000458799 0.000592149 8 6 0.000392928 0.000459846 0.000595925 9 1 0.000220822 -0.000046435 0.000261434 10 1 0.000220091 0.000046268 0.000260962 11 6 0.000502542 -0.000109546 0.000202614 12 1 0.000049840 -0.000021454 -0.000074592 13 1 -0.000090026 0.000019051 0.000022722 14 6 0.000501121 0.000109206 0.000202900 15 1 0.000050371 0.000022354 -0.000075764 16 1 -0.000091232 -0.000020002 0.000022681 17 8 -0.000625561 0.000157072 0.000094572 18 8 -0.000622910 -0.000157039 0.000094238 19 1 0.000031403 -0.000000525 0.000053014 20 1 0.000031360 0.000000572 0.000052768 21 6 -0.000492331 -0.000000518 0.000082364 22 1 -0.000191615 -0.000000070 -0.000208426 23 1 -0.000063397 -0.000000117 -0.000240791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226486 RMS 0.000400384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850901 RMS 0.000235620 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 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07199 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31515 0.31908 Eigenvalues --- 0.32087 0.32739 0.33968 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.37504 0.38793 0.39115 Eigenvalues --- 0.41538 0.41740 0.43851 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D63 1 -0.56213 -0.56207 -0.17460 0.17458 0.15433 D21 R2 D26 D50 D57 1 -0.15432 0.12449 -0.11764 0.11761 -0.11195 RFO step: Lambda0=7.351691428D-06 Lambda=-1.89362375D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396707 RMS(Int)= 0.00047503 Iteration 2 RMS(Cart)= 0.00056940 RMS(Int)= 0.00011885 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34218 0.00050 0.00000 0.02197 0.02196 4.36414 R2 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R3 2.04159 0.00014 0.00000 0.00087 0.00087 2.04245 R4 2.62503 0.00072 0.00000 0.00066 0.00066 2.62569 R5 2.61440 0.00051 0.00000 -0.00040 -0.00042 2.61398 R6 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R7 2.86224 0.00019 0.00000 0.00061 0.00064 2.86287 R8 4.34235 0.00051 0.00000 0.02071 0.02070 4.36305 R9 2.61439 0.00051 0.00000 -0.00033 -0.00035 2.61403 R10 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R11 2.86223 0.00019 0.00000 0.00066 0.00069 2.86292 R12 2.04158 0.00014 0.00000 0.00089 0.00089 2.04248 R13 2.62499 0.00072 0.00000 0.00084 0.00085 2.62583 R14 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R15 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R16 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R17 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R18 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07629 0.00003 0.00000 0.00013 0.00013 2.07643 R21 2.07545 -0.00002 0.00000 0.00007 0.00007 2.07552 R22 2.69058 0.00007 0.00000 -0.00007 -0.00009 2.69049 R23 2.69055 0.00008 0.00000 0.00004 0.00002 2.69056 R24 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R25 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 A1 1.86881 -0.00012 0.00000 -0.00133 -0.00132 1.86748 A2 1.54365 -0.00001 0.00000 0.00336 0.00332 1.54697 A3 1.80747 0.00078 0.00000 0.00157 0.00169 1.80916 A4 2.22342 -0.00006 0.00000 -0.00588 -0.00581 2.21761 A5 1.90690 -0.00029 0.00000 0.00034 0.00013 1.90703 A6 2.01375 0.00004 0.00000 0.00365 0.00376 2.01750 A7 1.70798 0.00034 0.00000 -0.00042 -0.00039 1.70759 A8 1.72884 -0.00001 0.00000 0.00572 0.00573 1.73456 A9 1.64037 -0.00002 0.00000 -0.00121 -0.00125 1.63912 A10 2.07908 -0.00001 0.00000 -0.00175 -0.00178 2.07730 A11 2.10360 -0.00013 0.00000 0.00036 0.00035 2.10395 A12 2.02442 0.00000 0.00000 -0.00023 -0.00020 2.02422 A13 1.70790 0.00034 0.00000 -0.00009 -0.00006 1.70784 A14 1.72888 -0.00001 0.00000 0.00567 0.00568 1.73456 A15 1.64021 -0.00002 0.00000 -0.00081 -0.00085 1.63936 A16 2.07907 -0.00001 0.00000 -0.00177 -0.00180 2.07727 A17 2.10372 -0.00013 0.00000 0.00010 0.00009 2.10381 A18 2.02439 0.00000 0.00000 -0.00024 -0.00021 2.02418 A19 1.86872 -0.00012 0.00000 -0.00098 -0.00097 1.86776 A20 2.22347 -0.00006 0.00000 -0.00612 -0.00606 2.21741 A21 1.90691 -0.00029 0.00000 0.00025 0.00003 1.90694 A22 1.54346 -0.00001 0.00000 0.00388 0.00384 1.54731 A23 1.80762 0.00078 0.00000 0.00149 0.00162 1.80923 A24 2.01378 0.00004 0.00000 0.00351 0.00362 2.01740 A25 2.06815 0.00000 0.00000 0.00070 0.00072 2.06887 A26 2.09645 0.00003 0.00000 0.00032 0.00031 2.09675 A27 2.09118 -0.00003 0.00000 -0.00048 -0.00049 2.09069 A28 2.06817 0.00000 0.00000 0.00061 0.00062 2.06880 A29 2.09642 0.00003 0.00000 0.00038 0.00037 2.09678 A30 2.09117 -0.00003 0.00000 -0.00045 -0.00046 2.09071 A31 1.88505 0.00007 0.00000 0.00076 0.00076 1.88581 A32 1.92489 -0.00007 0.00000 -0.00134 -0.00133 1.92355 A33 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A34 1.83821 0.00000 0.00000 0.00000 0.00000 1.83821 A35 1.90354 -0.00002 0.00000 0.00128 0.00128 1.90482 A36 1.93808 0.00002 0.00000 -0.00107 -0.00106 1.93701 A37 1.96856 0.00000 0.00000 0.00042 0.00041 1.96897 A38 1.88499 0.00007 0.00000 0.00088 0.00088 1.88587 A39 1.92492 -0.00007 0.00000 -0.00139 -0.00138 1.92354 A40 1.90353 -0.00002 0.00000 0.00127 0.00126 1.90480 A41 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A42 1.83825 0.00000 0.00000 -0.00007 -0.00007 1.83818 A43 1.86420 0.00037 0.00000 0.00224 0.00142 1.86562 A44 1.86419 0.00037 0.00000 0.00224 0.00142 1.86560 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91690 0.00009 0.00000 -0.00175 -0.00158 1.91532 A47 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A48 1.91693 0.00009 0.00000 -0.00185 -0.00169 1.91524 A49 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -0.99271 0.00011 0.00000 -0.00017 -0.00013 -0.99284 D2 -3.10977 0.00003 0.00000 0.00030 0.00035 -3.10942 D3 1.12919 0.00003 0.00000 -0.00012 -0.00009 1.12910 D4 3.04176 0.00020 0.00000 0.00514 0.00512 3.04688 D5 0.92470 0.00012 0.00000 0.00560 0.00560 0.93030 D6 -1.11952 0.00012 0.00000 0.00519 0.00516 -1.11436 D7 1.02147 0.00009 0.00000 0.00038 0.00023 1.02171 D8 -1.09559 0.00001 0.00000 0.00084 0.00072 -1.09487 D9 -3.13981 0.00001 0.00000 0.00043 0.00028 -3.13953 D10 -0.00028 0.00000 0.00000 0.00041 0.00041 0.00014 D11 -1.77115 0.00014 0.00000 -0.00111 -0.00110 -1.77225 D12 1.94657 0.00071 0.00000 0.00177 0.00182 1.94839 D13 1.77090 -0.00014 0.00000 0.00105 0.00104 1.77194 D14 0.00002 0.00000 0.00000 -0.00047 -0.00047 -0.00045 D15 -2.56544 0.00058 0.00000 0.00241 0.00244 -2.56300 D16 -1.94699 -0.00071 0.00000 -0.00090 -0.00095 -1.94794 D17 2.56532 -0.00058 0.00000 -0.00242 -0.00246 2.56286 D18 -0.00015 0.00000 0.00000 0.00046 0.00046 0.00031 D19 -1.93547 -0.00019 0.00000 -0.04171 -0.04169 -1.97716 D20 0.05144 -0.00006 0.00000 -0.04231 -0.04232 0.00912 D21 2.69331 -0.00058 0.00000 -0.04735 -0.04740 2.64591 D22 1.14603 -0.00008 0.00000 0.00123 0.00119 1.14723 D23 -1.74575 -0.00005 0.00000 -0.00114 -0.00116 -1.74691 D24 2.97859 0.00011 0.00000 0.00721 0.00719 2.98578 D25 0.08681 0.00014 0.00000 0.00484 0.00484 0.09164 D26 -0.58837 -0.00023 0.00000 0.00284 0.00283 -0.58554 D27 2.80304 -0.00020 0.00000 0.00047 0.00048 2.80351 D28 -1.21454 -0.00014 0.00000 -0.00212 -0.00214 -1.21668 D29 2.96375 -0.00016 0.00000 -0.00457 -0.00458 2.95917 D30 0.96347 -0.00016 0.00000 -0.00425 -0.00426 0.95922 D31 0.55786 0.00022 0.00000 -0.00329 -0.00330 0.55456 D32 -1.54703 0.00020 0.00000 -0.00574 -0.00574 -1.55278 D33 2.73587 0.00020 0.00000 -0.00542 -0.00542 2.73045 D34 -2.99639 -0.00011 0.00000 -0.00790 -0.00791 -3.00430 D35 1.18190 -0.00013 0.00000 -0.01035 -0.01035 1.17155 D36 -0.81837 -0.00014 0.00000 -0.01003 -0.01003 -0.82840 D37 0.99319 -0.00011 0.00000 -0.00054 -0.00058 0.99261 D38 -3.04131 -0.00020 0.00000 -0.00584 -0.00582 -3.04714 D39 -1.02103 -0.00009 0.00000 -0.00109 -0.00095 -1.02198 D40 3.11023 -0.00003 0.00000 -0.00095 -0.00100 3.10923 D41 -0.92428 -0.00012 0.00000 -0.00625 -0.00625 -0.93052 D42 1.09601 -0.00001 0.00000 -0.00150 -0.00138 1.09464 D43 -1.12879 -0.00003 0.00000 -0.00046 -0.00049 -1.12928 D44 1.11989 -0.00012 0.00000 -0.00576 -0.00573 1.11416 D45 3.14018 -0.00001 0.00000 -0.00101 -0.00086 3.13932 D46 -1.14595 0.00008 0.00000 -0.00137 -0.00134 -1.14728 D47 1.74579 0.00005 0.00000 0.00096 0.00098 1.74677 D48 -2.97850 -0.00011 0.00000 -0.00750 -0.00748 -2.98597 D49 -0.08676 -0.00014 0.00000 -0.00517 -0.00516 -0.09192 D50 0.58825 0.00023 0.00000 -0.00237 -0.00236 0.58589 D51 -2.80320 0.00020 0.00000 -0.00004 -0.00005 -2.80324 D52 -2.96305 0.00016 0.00000 0.00359 0.00359 -2.95945 D53 -0.96279 0.00016 0.00000 0.00331 0.00332 -0.95948 D54 1.21520 0.00014 0.00000 0.00120 0.00121 1.21641 D55 1.54791 -0.00020 0.00000 0.00418 0.00417 1.55208 D56 -2.73503 -0.00020 0.00000 0.00390 0.00390 -2.73113 D57 -0.55703 -0.00022 0.00000 0.00178 0.00179 -0.55524 D58 -1.18124 0.00013 0.00000 0.00952 0.00952 -1.17172 D59 0.81901 0.00014 0.00000 0.00924 0.00924 0.82825 D60 2.99701 0.00011 0.00000 0.00712 0.00713 3.00414 D61 -0.05121 0.00006 0.00000 0.04159 0.04159 -0.00961 D62 1.93568 0.00019 0.00000 0.04131 0.04129 1.97697 D63 -2.69323 0.00058 0.00000 0.04747 0.04753 -2.64570 D64 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D65 -2.89262 0.00002 0.00000 -0.00244 -0.00242 -2.89504 D66 2.89244 -0.00002 0.00000 0.00249 0.00247 2.89491 D67 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00002 D68 -0.00054 0.00000 0.00000 0.00095 0.00095 0.00040 D69 2.09371 0.00007 0.00000 0.00319 0.00319 2.09689 D70 -2.17137 0.00007 0.00000 0.00327 0.00326 -2.16811 D71 -2.09487 -0.00007 0.00000 -0.00117 -0.00116 -2.09604 D72 -0.00062 0.00000 0.00000 0.00108 0.00108 0.00045 D73 2.01749 0.00000 0.00000 0.00115 0.00115 2.01864 D74 2.17023 -0.00007 0.00000 -0.00132 -0.00132 2.16892 D75 -2.01870 0.00000 0.00000 0.00093 0.00093 -2.01778 D76 -0.00059 0.00000 0.00000 0.00100 0.00100 0.00041 D77 0.08208 -0.00009 0.00000 -0.06701 -0.06700 0.01508 D78 -2.00431 -0.00016 0.00000 -0.06470 -0.06460 -2.06890 D79 2.16405 -0.00022 0.00000 -0.06445 -0.06454 2.09951 D80 -0.08217 0.00009 0.00000 0.06728 0.06727 -0.01490 D81 2.00420 0.00016 0.00000 0.06503 0.06494 2.06914 D82 -2.16414 0.00022 0.00000 0.06472 0.06481 -2.09932 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178958 0.001800 NO RMS Displacement 0.023925 0.001200 NO Predicted change in Energy=-9.476056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536632 0.596159 0.014065 2 6 0 -0.748575 1.271552 1.310228 3 6 0 -0.749150 -1.461519 1.310257 4 6 0 -2.536533 -0.786153 0.014173 5 1 0 -2.180071 1.247475 -0.771315 6 1 0 -2.180175 -1.437380 -0.771390 7 6 0 -1.098920 0.610845 2.473896 8 6 0 -1.099166 -0.800645 2.473966 9 1 0 -0.886418 -2.540232 1.253690 10 1 0 -0.885643 2.350281 1.253518 11 6 0 0.286330 -0.874304 0.373152 12 1 0 1.275011 -1.234551 0.689497 13 1 0 0.145417 -1.267747 -0.642545 14 6 0 0.286435 0.683922 0.372906 15 1 0 1.275319 1.044118 0.688693 16 1 0 0.145162 1.077085 -0.642854 17 8 0 -3.643730 -1.244515 0.717606 18 8 0 -3.643582 1.054566 0.717709 19 1 0 -1.583191 1.151205 3.283876 20 1 0 -1.583600 -1.340774 3.284000 21 6 0 -4.345714 -0.094976 1.178933 22 1 0 -4.376537 -0.094981 2.275556 23 1 0 -5.368200 -0.094897 0.770971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309403 0.000000 3 C 3.018152 2.733071 0.000000 4 C 1.382312 3.018394 2.308829 0.000000 5 H 1.080819 2.526377 3.703934 2.209004 0.000000 6 H 2.208910 3.704177 2.526197 1.080832 2.684855 7 C 2.849210 1.383256 2.402309 3.173101 3.479307 8 C 3.173087 2.402332 1.383288 2.849002 3.986853 9 H 3.754573 3.814694 1.088881 2.708519 4.485633 10 H 2.709051 1.088880 3.814665 3.754815 2.644178 11 C 3.203173 2.560046 1.514994 2.846962 3.448896 12 H 4.282094 3.280360 2.129339 3.896793 4.498002 13 H 3.331466 3.325745 2.156671 2.802868 3.427946 14 C 2.847134 1.514967 2.560075 3.202961 2.776776 15 H 3.897019 2.129361 3.280706 4.281949 3.756687 16 H 2.802651 2.156644 3.325499 3.330890 2.335004 17 O 2.260246 3.881200 2.962586 1.389531 3.251030 18 O 1.389457 2.962977 3.880662 2.260259 2.096729 19 H 3.450912 2.146242 3.378924 3.918313 4.100013 20 H 3.918221 3.378949 2.146287 3.450718 4.847720 21 C 2.259948 3.850201 3.849671 2.259984 3.208684 22 H 2.996208 3.995170 3.994642 2.996195 3.988743 23 H 3.011353 4.847569 4.847072 3.011464 3.787450 6 7 8 9 10 6 H 0.000000 7 C 3.987006 0.000000 8 C 3.479417 1.411490 0.000000 9 H 2.644057 3.385755 2.135532 0.000000 10 H 4.485805 2.135520 3.385767 4.890512 0.000000 11 C 2.776811 2.921935 2.517627 2.219460 3.542105 12 H 3.756813 3.496443 3.001554 2.587449 4.223454 13 H 2.335328 3.845735 3.388187 2.505915 4.212869 14 C 3.448696 2.517678 2.922034 3.542109 2.219458 15 H 4.497790 3.001946 3.496931 4.223730 2.587440 16 H 3.427280 3.388104 3.845619 4.212602 2.505956 17 O 2.096735 3.605963 3.123559 3.093386 4.562543 18 O 3.250965 3.123522 3.605593 4.561995 3.093897 19 H 4.847922 1.087463 2.167937 4.270111 2.459006 20 H 4.100174 2.167949 1.087461 2.459048 4.270116 21 C 3.208640 3.566060 3.565831 4.236932 4.237563 22 H 3.988724 3.358616 3.358346 4.382281 4.382945 23 H 3.787432 4.650245 4.650045 5.128259 5.128847 11 12 13 14 15 11 C 0.000000 12 H 1.098792 0.000000 13 H 1.098314 1.746831 0.000000 14 C 1.558226 2.181297 2.204549 0.000000 15 H 2.181286 2.278670 2.897170 1.098797 0.000000 16 H 2.204566 2.897478 2.344831 1.098318 1.746814 17 O 3.962458 4.918831 4.025939 4.391341 5.425469 18 O 4.391295 5.425258 4.647574 3.962486 4.918998 19 H 4.008754 4.537836 4.925058 3.491074 3.862321 20 H 3.491027 3.861916 4.290989 4.008852 4.538364 21 C 4.765760 5.755931 4.986325 4.765833 5.756204 22 H 5.095960 5.979482 5.508063 5.096084 5.979896 23 H 5.721839 6.740750 5.811504 5.721880 6.740955 16 17 18 19 20 16 H 0.000000 17 O 4.647190 0.000000 18 O 4.025695 2.299081 0.000000 19 H 4.290910 4.070754 3.292380 0.000000 20 H 4.924921 3.292382 4.070262 2.491979 0.000000 21 C 4.986041 1.423743 1.423785 3.689890 3.689525 22 H 5.507868 2.070179 2.070161 3.220632 3.220164 23 H 5.811162 2.073226 2.073261 4.711025 4.710703 21 22 23 21 C 0.000000 22 H 1.097056 0.000000 23 H 1.100868 1.801991 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753205 -0.691068 -0.919401 2 6 0 -1.092280 -1.366579 0.293535 3 6 0 -1.091664 1.366492 0.293919 4 6 0 0.753122 0.691243 -0.919132 5 1 0 0.432932 -1.342283 -1.720347 6 1 0 0.433080 1.342572 -1.720094 7 6 0 -0.795519 -0.706018 1.472090 8 6 0 -0.795254 0.705472 1.472341 9 1 0 -0.951935 2.445208 0.243821 10 1 0 -0.952778 -2.445304 0.243025 11 6 0 -2.083205 0.779410 -0.689640 12 1 0 -3.085316 1.139641 -0.418807 13 1 0 -1.895974 1.172972 -1.697780 14 6 0 -2.083322 -0.778816 -0.690078 15 1 0 -3.085622 -1.139028 -0.419897 16 1 0 -1.895741 -1.171860 -1.698360 17 8 0 1.826991 1.149498 -0.165735 18 8 0 1.826804 -1.149583 -0.165915 19 1 0 -0.348813 -1.246485 2.303309 20 1 0 -0.348371 1.245494 2.303751 21 6 0 2.507122 -0.000111 0.327081 22 1 0 2.487751 -0.000237 1.423966 23 1 0 3.547198 -0.000162 -0.033684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294165 1.0021310 0.9342812 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 648.8480180073 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000141 0.002196 0.000050 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=164758057. 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) = -500.490276893 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.000078436 -0.000198461 -0.000078476 2 6 0.000047002 0.000026025 0.000084957 3 6 0.000059779 -0.000020371 0.000095942 4 6 -0.000106305 0.000197199 -0.000096975 5 1 0.000046809 0.000072165 0.000102715 6 1 0.000049755 -0.000072803 0.000106928 7 6 0.000115072 0.000064860 -0.000094365 8 6 0.000113060 -0.000068314 -0.000103166 9 1 -0.000004633 0.000013210 -0.000035846 10 1 -0.000000573 -0.000012291 -0.000033351 11 6 -0.000074357 0.000078390 -0.000036525 12 1 -0.000041372 0.000015507 0.000016593 13 1 0.000024725 0.000015030 0.000009253 14 6 -0.000064111 -0.000081385 -0.000035654 15 1 -0.000042424 -0.000015237 0.000016379 16 1 0.000024832 -0.000015437 0.000010098 17 8 0.000066161 0.000156793 0.000189015 18 8 0.000043781 -0.000160660 0.000187315 19 1 -0.000004236 0.000016319 -0.000026227 20 1 -0.000006721 -0.000015629 -0.000027120 21 6 -0.000012726 0.000004986 0.000306062 22 1 -0.000162776 -0.000000241 -0.000376623 23 1 0.000007693 0.000000345 -0.000180928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376623 RMS 0.000099626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371503 RMS 0.000069780 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 0.00022 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02831 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05473 0.07198 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32075 0.32721 0.33949 0.35270 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39111 Eigenvalues --- 0.41536 0.41725 0.43841 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 -0.56186 -0.56185 -0.17436 0.17436 0.15276 D21 R2 D26 D50 D57 1 -0.15271 0.12458 -0.11761 0.11759 -0.11190 RFO step: Lambda0=2.227362562D-07 Lambda=-1.56799373D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03951469 RMS(Int)= 0.00176538 Iteration 2 RMS(Cart)= 0.00212904 RMS(Int)= 0.00050040 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00050040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36414 0.00002 0.00000 -0.00880 -0.00884 4.35530 R2 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R3 2.04245 -0.00002 0.00000 0.00068 0.00068 2.04313 R4 2.62569 0.00006 0.00000 0.00076 0.00082 2.62651 R5 2.61398 -0.00015 0.00000 0.00032 0.00024 2.61422 R6 2.05768 -0.00001 0.00000 0.00010 0.00010 2.05779 R7 2.86287 -0.00005 0.00000 0.00010 0.00022 2.86309 R8 4.36305 0.00002 0.00000 0.00278 0.00274 4.36579 R9 2.61403 -0.00015 0.00000 -0.00033 -0.00041 2.61363 R10 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05776 R11 2.86292 -0.00005 0.00000 -0.00038 -0.00026 2.86266 R12 2.04248 -0.00002 0.00000 0.00043 0.00043 2.04290 R13 2.62583 0.00004 0.00000 -0.00070 -0.00069 2.62515 R14 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R15 2.05501 -0.00001 0.00000 -0.00036 -0.00036 2.05464 R16 2.05500 -0.00001 0.00000 -0.00032 -0.00032 2.05469 R17 2.07642 -0.00004 0.00000 -0.00013 -0.00013 2.07629 R18 2.07551 -0.00002 0.00000 0.00012 0.00012 2.07563 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07643 -0.00004 0.00000 -0.00022 -0.00022 2.07620 R21 2.07552 -0.00002 0.00000 0.00004 0.00004 2.07556 R22 2.69049 -0.00011 0.00000 -0.00230 -0.00240 2.68808 R23 2.69056 -0.00012 0.00000 -0.00314 -0.00321 2.68736 R24 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R25 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 A1 1.86748 0.00000 0.00000 0.00156 0.00157 1.86906 A2 1.54697 -0.00014 0.00000 0.00096 0.00085 1.54782 A3 1.80916 0.00018 0.00000 -0.00664 -0.00610 1.80306 A4 2.21761 0.00008 0.00000 -0.00020 0.00004 2.21765 A5 1.90703 -0.00006 0.00000 -0.00120 -0.00208 1.90495 A6 2.01750 -0.00004 0.00000 0.00350 0.00397 2.02147 A7 1.70759 0.00006 0.00000 -0.00162 -0.00149 1.70610 A8 1.73456 0.00000 0.00000 0.00163 0.00166 1.73622 A9 1.63912 -0.00007 0.00000 0.00346 0.00330 1.64242 A10 2.07730 0.00002 0.00000 -0.00026 -0.00036 2.07694 A11 2.10395 -0.00002 0.00000 -0.00006 -0.00010 2.10385 A12 2.02422 0.00000 0.00000 -0.00108 -0.00094 2.02328 A13 1.70784 0.00006 0.00000 -0.00434 -0.00421 1.70363 A14 1.73456 0.00000 0.00000 0.00176 0.00179 1.73634 A15 1.63936 -0.00007 0.00000 0.00089 0.00072 1.64009 A16 2.07727 0.00002 0.00000 0.00008 -0.00002 2.07725 A17 2.10381 -0.00002 0.00000 0.00144 0.00140 2.10521 A18 2.02418 0.00000 0.00000 -0.00074 -0.00060 2.02359 A19 1.86776 0.00000 0.00000 -0.00136 -0.00134 1.86642 A20 2.21741 0.00009 0.00000 0.00190 0.00213 2.21954 A21 1.90694 -0.00005 0.00000 -0.00024 -0.00115 1.90579 A22 1.54731 -0.00014 0.00000 -0.00295 -0.00305 1.54425 A23 1.80923 0.00017 0.00000 -0.00700 -0.00647 1.80276 A24 2.01740 -0.00004 0.00000 0.00464 0.00510 2.02249 A25 2.06887 0.00000 0.00000 -0.00053 -0.00045 2.06842 A26 2.09675 -0.00003 0.00000 0.00056 0.00052 2.09728 A27 2.09069 0.00002 0.00000 0.00057 0.00052 2.09120 A28 2.06880 0.00001 0.00000 0.00021 0.00030 2.06909 A29 2.09678 -0.00003 0.00000 0.00022 0.00018 2.09697 A30 2.09071 0.00002 0.00000 0.00037 0.00032 2.09102 A31 1.88581 -0.00003 0.00000 0.00030 0.00032 1.88613 A32 1.92355 0.00002 0.00000 -0.00027 -0.00025 1.92330 A33 1.96898 0.00002 0.00000 0.00000 -0.00005 1.96893 A34 1.83821 0.00001 0.00000 -0.00029 -0.00030 1.83792 A35 1.90482 0.00000 0.00000 0.00021 0.00020 1.90501 A36 1.93701 -0.00001 0.00000 0.00004 0.00008 1.93710 A37 1.96897 0.00001 0.00000 0.00002 -0.00002 1.96895 A38 1.88587 -0.00002 0.00000 -0.00023 -0.00022 1.88565 A39 1.92354 0.00002 0.00000 -0.00015 -0.00013 1.92341 A40 1.90480 0.00000 0.00000 0.00041 0.00040 1.90519 A41 1.93703 -0.00001 0.00000 -0.00016 -0.00012 1.93692 A42 1.83818 0.00001 0.00000 0.00012 0.00011 1.83828 A43 1.86562 0.00011 0.00000 0.00163 -0.00188 1.86374 A44 1.86560 0.00010 0.00000 0.00177 -0.00163 1.86397 A45 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87727 A46 1.91532 0.00006 0.00000 -0.00240 -0.00169 1.91363 A47 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91822 A48 1.91524 0.00006 0.00000 -0.00159 -0.00088 1.91436 A49 1.91551 -0.00001 0.00000 0.00209 0.00273 1.91824 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 -0.99284 0.00003 0.00000 0.00002 0.00018 -0.99266 D2 -3.10942 0.00000 0.00000 0.00031 0.00054 -3.10888 D3 1.12910 0.00001 0.00000 0.00040 0.00050 1.12960 D4 3.04688 -0.00001 0.00000 -0.00045 -0.00052 3.04636 D5 0.93030 -0.00004 0.00000 -0.00016 -0.00016 0.93015 D6 -1.11436 -0.00003 0.00000 -0.00008 -0.00020 -1.11456 D7 1.02171 0.00005 0.00000 -0.00370 -0.00427 1.01743 D8 -1.09487 0.00001 0.00000 -0.00341 -0.00391 -1.09878 D9 -3.13953 0.00002 0.00000 -0.00333 -0.00395 3.13970 D10 0.00014 0.00000 0.00000 -0.00178 -0.00178 -0.00164 D11 -1.77225 0.00015 0.00000 0.00241 0.00243 -1.76982 D12 1.94839 0.00018 0.00000 -0.01068 -0.01046 1.93793 D13 1.77194 -0.00014 0.00000 0.00071 0.00069 1.77263 D14 -0.00045 0.00000 0.00000 0.00491 0.00490 0.00445 D15 -2.56300 0.00003 0.00000 -0.00818 -0.00799 -2.57098 D16 -1.94794 -0.00018 0.00000 0.00570 0.00548 -1.94247 D17 2.56286 -0.00003 0.00000 0.00989 0.00969 2.57254 D18 0.00031 0.00000 0.00000 -0.00320 -0.00320 -0.00289 D19 -1.97716 -0.00013 0.00000 -0.08179 -0.08163 -2.05879 D20 0.00912 -0.00006 0.00000 -0.08377 -0.08367 -0.07455 D21 2.64591 -0.00005 0.00000 -0.08055 -0.08065 2.56526 D22 1.14723 -0.00004 0.00000 0.00225 0.00211 1.14934 D23 -1.74691 -0.00003 0.00000 -0.00054 -0.00063 -1.74754 D24 2.98578 0.00000 0.00000 0.00311 0.00305 2.98883 D25 0.09164 0.00001 0.00000 0.00032 0.00031 0.09195 D26 -0.58554 0.00000 0.00000 -0.00083 -0.00085 -0.58638 D27 2.80351 0.00002 0.00000 -0.00363 -0.00359 2.79993 D28 -1.21668 -0.00003 0.00000 0.00270 0.00264 -1.21404 D29 2.95917 -0.00001 0.00000 0.00233 0.00230 2.96148 D30 0.95922 -0.00002 0.00000 0.00240 0.00236 0.96158 D31 0.55456 0.00000 0.00000 0.00292 0.00289 0.55745 D32 -1.55278 0.00001 0.00000 0.00255 0.00256 -1.55022 D33 2.73045 0.00001 0.00000 0.00262 0.00262 2.73307 D34 -3.00430 0.00001 0.00000 -0.00072 -0.00076 -3.00506 D35 1.17155 0.00002 0.00000 -0.00109 -0.00109 1.17046 D36 -0.82840 0.00002 0.00000 -0.00103 -0.00103 -0.82944 D37 0.99261 -0.00003 0.00000 0.00302 0.00286 0.99547 D38 -3.04714 0.00001 0.00000 0.00365 0.00371 -3.04342 D39 -1.02198 -0.00005 0.00000 0.00703 0.00762 -1.01436 D40 3.10923 0.00000 0.00000 0.00236 0.00213 3.11136 D41 -0.93052 0.00004 0.00000 0.00300 0.00299 -0.92753 D42 1.09464 -0.00002 0.00000 0.00638 0.00689 1.10153 D43 -1.12928 -0.00001 0.00000 0.00208 0.00197 -1.12731 D44 1.11416 0.00003 0.00000 0.00271 0.00283 1.11699 D45 3.13932 -0.00003 0.00000 0.00609 0.00673 -3.13714 D46 -1.14728 0.00004 0.00000 -0.00156 -0.00141 -1.14870 D47 1.74677 0.00003 0.00000 0.00216 0.00226 1.74903 D48 -2.98597 0.00000 0.00000 -0.00100 -0.00094 -2.98691 D49 -0.09192 -0.00001 0.00000 0.00272 0.00273 -0.08919 D50 0.58589 0.00000 0.00000 -0.00285 -0.00285 0.58304 D51 -2.80324 -0.00002 0.00000 0.00087 0.00082 -2.80242 D52 -2.95945 0.00002 0.00000 0.00089 0.00091 -2.95854 D53 -0.95948 0.00002 0.00000 0.00057 0.00060 -0.95888 D54 1.21641 0.00003 0.00000 0.00042 0.00048 1.21689 D55 1.55208 -0.00001 0.00000 0.00517 0.00516 1.55724 D56 -2.73113 -0.00001 0.00000 0.00485 0.00485 -2.72628 D57 -0.55524 0.00000 0.00000 0.00470 0.00473 -0.55052 D58 -1.17172 -0.00002 0.00000 0.00319 0.00319 -1.16853 D59 0.82825 -0.00002 0.00000 0.00287 0.00288 0.83113 D60 3.00414 -0.00001 0.00000 0.00272 0.00276 3.00690 D61 -0.00961 0.00007 0.00000 0.08882 0.08871 0.07910 D62 1.97697 0.00013 0.00000 0.08374 0.08357 2.06054 D63 -2.64570 0.00005 0.00000 0.07818 0.07824 -2.56746 D64 -0.00010 0.00000 0.00000 0.00096 0.00096 0.00086 D65 -2.89504 0.00002 0.00000 -0.00273 -0.00268 -2.89772 D66 2.89491 -0.00002 0.00000 0.00374 0.00369 2.89861 D67 -0.00002 0.00000 0.00000 0.00005 0.00006 0.00003 D68 0.00040 0.00000 0.00000 -0.00449 -0.00449 -0.00408 D69 2.09689 -0.00002 0.00000 -0.00448 -0.00450 2.09239 D70 -2.16811 -0.00003 0.00000 -0.00419 -0.00420 -2.17231 D71 -2.09604 0.00002 0.00000 -0.00501 -0.00499 -2.10103 D72 0.00045 0.00000 0.00000 -0.00501 -0.00501 -0.00455 D73 2.01864 0.00000 0.00000 -0.00471 -0.00471 2.01393 D74 2.16892 0.00003 0.00000 -0.00481 -0.00479 2.16412 D75 -2.01778 0.00000 0.00000 -0.00480 -0.00481 -2.02259 D76 0.00041 0.00000 0.00000 -0.00451 -0.00451 -0.00410 D77 0.01508 -0.00011 0.00000 -0.13902 -0.13893 -0.12385 D78 -2.06890 -0.00016 0.00000 -0.13605 -0.13563 -2.20454 D79 2.09951 -0.00019 0.00000 -0.13501 -0.13540 1.96411 D80 -0.01490 0.00010 0.00000 0.13712 0.13703 0.12213 D81 2.06914 0.00016 0.00000 0.13364 0.13322 2.20235 D82 -2.09932 0.00019 0.00000 0.13313 0.13351 -1.96581 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301346 0.001800 NO RMS Displacement 0.039400 0.001200 NO Predicted change in Energy=-9.032740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539550 0.595839 0.045972 2 6 0 -0.735852 1.270592 1.312123 3 6 0 -0.732042 -1.462051 1.313609 4 6 0 -2.541610 -0.786461 0.046163 5 1 0 -2.195565 1.246821 -0.745762 6 1 0 -2.196580 -1.440249 -0.742636 7 6 0 -1.070603 0.610102 2.480646 8 6 0 -1.069050 -0.801195 2.480906 9 1 0 -0.867864 -2.541107 1.259445 10 1 0 -0.872319 2.349581 1.257920 11 6 0 0.288571 -0.873934 0.361110 12 1 0 1.282104 -1.234708 0.660997 13 1 0 0.131445 -1.266375 -0.652662 14 6 0 0.288695 0.683977 0.362568 15 1 0 1.280804 1.044198 0.667619 16 1 0 0.135787 1.078138 -0.651142 17 8 0 -3.631481 -1.241440 0.777574 18 8 0 -3.631057 1.053411 0.774691 19 1 0 -1.542740 1.150361 3.297569 20 1 0 -1.540080 -1.342033 3.298115 21 6 0 -4.382372 -0.093165 1.153142 22 1 0 -4.536002 -0.092178 2.238037 23 1 0 -5.354803 -0.093591 0.632584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304725 0.000000 3 C 3.018095 2.732647 0.000000 4 C 1.382301 3.015773 2.310276 0.000000 5 H 1.081179 2.523137 3.704173 2.209328 0.000000 6 H 2.210245 3.701949 2.524578 1.081059 2.687072 7 C 2.843527 1.383384 2.402169 3.168746 3.475724 8 C 3.169066 2.401953 1.383073 2.845457 3.984319 9 H 3.755993 3.814349 1.088918 2.711505 4.486875 10 H 2.706306 1.088934 3.814619 3.753618 2.642310 11 C 3.202782 2.559856 1.514854 2.848994 3.448724 12 H 4.281845 3.282170 2.129406 3.898683 4.497904 13 H 3.330187 3.323972 2.156414 2.804264 3.426339 14 C 2.847275 1.515081 2.559652 3.205140 2.777902 15 H 3.896483 2.129211 3.278740 4.283499 3.758170 16 H 2.806423 2.156665 3.326550 3.336378 2.339360 17 O 2.259014 3.870493 2.956814 1.389168 3.251746 18 O 1.389889 2.952662 3.875858 2.258933 2.099958 19 H 3.445868 2.146513 3.379058 3.914162 4.096829 20 H 3.915446 3.378869 2.146065 3.447740 4.846108 21 C 2.257553 3.896436 3.901860 2.257093 3.191164 22 H 3.043737 4.141932 4.147437 3.043672 4.021644 23 H 2.957207 4.863895 4.868922 2.956013 3.698287 6 7 8 9 10 6 H 0.000000 7 C 3.982626 0.000000 8 C 3.474326 1.411297 0.000000 9 H 2.643049 3.385639 2.135354 0.000000 10 H 4.485388 2.135453 3.385526 4.890690 0.000000 11 C 2.777579 2.922695 2.518325 2.218966 3.541608 12 H 3.756817 3.499954 3.004651 2.585958 4.224333 13 H 2.336243 3.844958 3.387748 2.505936 4.211058 14 C 3.451146 2.517817 2.921740 3.541636 2.218974 15 H 4.500389 3.000770 3.495039 4.221546 2.586198 16 H 3.433742 3.388588 3.846200 4.213858 2.505467 17 O 2.099882 3.589812 3.108249 3.091750 4.554024 18 O 3.252437 3.108493 3.593691 4.559691 3.086131 19 H 4.843762 1.087271 2.167923 4.270404 2.459219 20 H 4.094913 2.167831 1.087293 2.458827 4.270399 21 C 3.191598 3.636573 3.639007 4.284331 4.277669 22 H 4.021766 3.544157 3.547034 4.517758 4.510587 23 H 3.698525 4.718568 4.720665 5.149360 5.143228 11 12 13 14 15 11 C 0.000000 12 H 1.098725 0.000000 13 H 1.098378 1.746630 0.000000 14 C 1.557912 2.181117 2.204380 0.000000 15 H 2.181217 2.278916 2.898779 1.098679 0.000000 16 H 2.204220 2.895689 2.344518 1.098341 1.746811 17 O 3.959205 4.914972 4.025644 4.387168 5.419112 18 O 4.387390 5.421030 4.644908 3.958634 4.913037 19 H 4.009272 4.540905 4.924210 3.490831 3.860092 20 H 3.491286 3.864018 4.290497 4.008312 4.535526 21 C 4.801523 5.799277 5.001190 4.800815 5.796628 22 H 5.235504 6.135372 5.614263 5.234263 6.131297 23 H 5.703534 6.734351 5.755536 5.703209 6.732538 16 17 18 19 20 16 H 0.000000 17 O 4.649084 0.000000 18 O 4.027745 2.294852 0.000000 19 H 4.291269 4.053878 3.276489 0.000000 20 H 4.925687 3.276767 4.059310 2.492395 0.000000 21 C 5.004114 1.422471 1.422088 3.769407 3.773487 22 H 5.616281 2.066860 2.067046 3.409711 3.414887 23 H 5.759121 2.075673 2.075357 4.814705 4.818275 21 22 23 21 C 0.000000 22 H 1.095718 0.000000 23 H 1.102997 1.802197 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755598 -0.691939 -0.902186 2 6 0 -1.096625 -1.365854 0.292330 3 6 0 -1.102817 1.366783 0.288133 4 6 0 0.756472 0.690360 -0.904709 5 1 0 0.444042 -1.344814 -1.705699 6 1 0 0.442645 1.342257 -1.707972 7 6 0 -0.809343 -0.702731 1.471943 8 6 0 -0.812107 0.708562 1.469286 9 1 0 -0.965860 2.445855 0.237251 10 1 0 -0.957185 -2.444821 0.245800 11 6 0 -2.084098 0.775824 -0.703149 12 1 0 -3.089115 1.136268 -0.443886 13 1 0 -1.886968 1.166395 -1.710635 14 6 0 -2.082954 -0.782081 -0.698546 15 1 0 -3.086141 -1.142619 -0.432607 16 1 0 -1.889371 -1.178114 -1.704546 17 8 0 1.815893 1.147806 -0.131304 18 8 0 1.817538 -1.147046 -0.129558 19 1 0 -0.369730 -1.240925 2.308151 20 1 0 -0.374530 1.251461 2.303547 21 6 0 2.552173 0.000979 0.276257 22 1 0 2.662379 0.002292 1.366418 23 1 0 3.544605 0.001276 -0.205075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399742 0.9974991 0.9284026 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 648.5644412214 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001014 0.000520 -0.000391 Ang= 0.14 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=164758057. 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) = -500.490424149 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.000022204 0.000045727 -0.000661947 2 6 0.000073994 0.000028667 0.000196443 3 6 -0.000035523 -0.000072459 0.000087681 4 6 0.000268596 -0.000038095 -0.000521653 5 1 0.000213116 -0.000011488 0.000102906 6 1 0.000175704 0.000022726 0.000060993 7 6 0.000097477 0.000203261 -0.000185753 8 6 0.000117771 -0.000171462 -0.000088865 9 1 -0.000015470 0.000008045 0.000000156 10 1 -0.000056249 -0.000017328 -0.000025303 11 6 -0.000162322 0.000080911 -0.000063704 12 1 -0.000010763 -0.000024758 0.000032297 13 1 -0.000008414 0.000022440 0.000008398 14 6 -0.000251619 -0.000063851 -0.000069936 15 1 -0.000001100 0.000022883 0.000034537 16 1 -0.000007630 -0.000020596 0.000003279 17 8 -0.000291710 -0.000447224 0.000784535 18 8 -0.000073314 0.000492186 0.000794060 19 1 -0.000142273 -0.000006099 -0.000064315 20 1 -0.000126087 0.000002543 -0.000059477 21 6 -0.000053237 -0.000055051 0.000168478 22 1 0.000088997 0.000007815 -0.000218197 23 1 0.000222259 -0.000008791 -0.000314613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794060 RMS 0.000217111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502564 RMS 0.000107613 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 -0.00009 0.00024 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 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 0.09482 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12667 0.14567 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29607 0.29901 0.30413 0.31513 0.31906 Eigenvalues --- 0.32032 0.32720 0.33947 0.35270 0.35273 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39098 Eigenvalues --- 0.41534 0.41664 0.43839 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D21 1 -0.56183 -0.56167 -0.17482 0.17469 -0.15242 D63 R2 D50 D26 D57 1 0.15227 0.12434 0.11768 -0.11763 -0.11199 RFO step: Lambda0=5.362957217D-09 Lambda=-4.64692431D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05968577 RMS(Int)= 0.03391765 Iteration 2 RMS(Cart)= 0.04605020 RMS(Int)= 0.00477740 Iteration 3 RMS(Cart)= 0.00294116 RMS(Int)= 0.00400330 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00400330 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00400330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35530 -0.00028 0.00000 0.02482 0.02435 4.37965 R2 2.61217 0.00020 0.00000 0.00172 0.00120 2.61337 R3 2.04313 -0.00001 0.00000 0.00031 0.00031 2.04344 R4 2.62651 0.00038 0.00000 0.00113 0.00093 2.62744 R5 2.61422 -0.00019 0.00000 -0.00395 -0.00440 2.60982 R6 2.05779 -0.00001 0.00000 -0.00003 -0.00003 2.05776 R7 2.86309 -0.00012 0.00000 -0.00265 -0.00176 2.86133 R8 4.36579 -0.00028 0.00000 -0.06598 -0.06632 4.29947 R9 2.61363 -0.00012 0.00000 0.00151 0.00104 2.61467 R10 2.05776 -0.00001 0.00000 0.00030 0.00030 2.05806 R11 2.86266 -0.00008 0.00000 0.00103 0.00196 2.86462 R12 2.04290 0.00000 0.00000 0.00231 0.00231 2.04522 R13 2.62515 0.00050 0.00000 0.01331 0.01407 2.63921 R14 2.66697 0.00020 0.00000 -0.00038 -0.00133 2.66563 R15 2.05464 0.00001 0.00000 -0.00066 -0.00066 2.05399 R16 2.05469 0.00001 0.00000 -0.00106 -0.00106 2.05363 R17 2.07629 0.00001 0.00000 -0.00030 -0.00030 2.07599 R18 2.07563 -0.00001 0.00000 -0.00001 -0.00001 2.07562 R19 2.94403 0.00002 0.00000 -0.00048 0.00187 2.94589 R20 2.07620 0.00002 0.00000 0.00055 0.00055 2.07675 R21 2.07556 -0.00001 0.00000 0.00038 0.00038 2.07594 R22 2.68808 0.00003 0.00000 -0.00856 -0.00885 2.67923 R23 2.68736 0.00011 0.00000 -0.00157 -0.00265 2.68470 R24 2.07061 -0.00023 0.00000 -0.00731 -0.00731 2.06329 R25 2.08436 -0.00005 0.00000 0.00960 0.00960 2.09396 A1 1.86906 0.00000 0.00000 -0.01068 -0.01030 1.85876 A2 1.54782 -0.00002 0.00000 -0.01741 -0.01770 1.53012 A3 1.80306 -0.00021 0.00000 -0.03322 -0.02883 1.77423 A4 2.21765 0.00000 0.00000 0.01230 0.01336 2.23101 A5 1.90495 0.00007 0.00000 -0.00131 -0.00918 1.89577 A6 2.02147 0.00005 0.00000 0.02317 0.02641 2.04789 A7 1.70610 -0.00004 0.00000 -0.02191 -0.02105 1.68505 A8 1.73622 -0.00001 0.00000 0.00037 0.00070 1.73692 A9 1.64242 -0.00005 0.00000 -0.00254 -0.00381 1.63861 A10 2.07694 0.00001 0.00000 0.00080 -0.00006 2.07687 A11 2.10385 0.00000 0.00000 0.00824 0.00771 2.11157 A12 2.02328 0.00003 0.00000 0.00139 0.00249 2.02576 A13 1.70363 -0.00004 0.00000 -0.00114 -0.00029 1.70333 A14 1.73634 0.00001 0.00000 0.00110 0.00137 1.73772 A15 1.64009 -0.00005 0.00000 0.01498 0.01374 1.65382 A16 2.07725 0.00001 0.00000 -0.00234 -0.00305 2.07420 A17 2.10521 -0.00001 0.00000 -0.00181 -0.00226 2.10295 A18 2.02359 0.00004 0.00000 -0.00195 -0.00085 2.02273 A19 1.86642 0.00002 0.00000 0.01270 0.01281 1.87923 A20 2.21954 -0.00002 0.00000 -0.00442 -0.00308 2.21647 A21 1.90579 0.00004 0.00000 -0.00946 -0.01628 1.88950 A22 1.54425 -0.00001 0.00000 0.01334 0.01282 1.55708 A23 1.80276 -0.00017 0.00000 -0.02851 -0.02368 1.77908 A24 2.02249 0.00006 0.00000 0.01407 0.01780 2.04029 A25 2.06842 0.00003 0.00000 0.00276 0.00342 2.07184 A26 2.09728 -0.00004 0.00000 -0.00119 -0.00150 2.09578 A27 2.09120 0.00000 0.00000 -0.00129 -0.00172 2.08948 A28 2.06909 0.00000 0.00000 -0.00295 -0.00233 2.06676 A29 2.09697 -0.00003 0.00000 0.00105 0.00075 2.09772 A30 2.09102 0.00001 0.00000 0.00024 -0.00018 2.09085 A31 1.88613 -0.00004 0.00000 -0.00069 -0.00060 1.88553 A32 1.92330 0.00000 0.00000 -0.00110 -0.00099 1.92231 A33 1.96893 0.00002 0.00000 -0.00024 -0.00058 1.96835 A34 1.83792 0.00001 0.00000 0.00140 0.00135 1.83926 A35 1.90501 0.00000 0.00000 0.00169 0.00162 1.90663 A36 1.93710 -0.00001 0.00000 -0.00089 -0.00063 1.93647 A37 1.96895 0.00004 0.00000 -0.00003 -0.00044 1.96851 A38 1.88565 -0.00004 0.00000 0.00213 0.00227 1.88792 A39 1.92341 0.00000 0.00000 -0.00115 -0.00104 1.92237 A40 1.90519 -0.00001 0.00000 -0.00009 -0.00014 1.90505 A41 1.93692 -0.00001 0.00000 0.00053 0.00082 1.93773 A42 1.83828 0.00002 0.00000 -0.00142 -0.00148 1.83681 A43 1.86374 -0.00028 0.00000 -0.01793 -0.04369 1.82005 A44 1.86397 -0.00026 0.00000 -0.02010 -0.04781 1.81616 A45 1.87727 0.00041 0.00000 -0.00766 -0.02982 1.84744 A46 1.91363 -0.00014 0.00000 -0.00264 0.00358 1.91721 A47 1.91822 -0.00018 0.00000 0.00572 0.01033 1.92855 A48 1.91436 -0.00014 0.00000 -0.00942 -0.00317 1.91119 A49 1.91824 -0.00017 0.00000 0.00560 0.01027 1.92850 A50 1.92162 0.00022 0.00000 0.00799 0.00767 1.92929 D1 -0.99266 0.00000 0.00000 -0.01459 -0.01333 -1.00599 D2 -3.10888 0.00001 0.00000 -0.00944 -0.00773 -3.11661 D3 1.12960 -0.00001 0.00000 -0.01036 -0.00954 1.12006 D4 3.04636 0.00001 0.00000 -0.01890 -0.01907 3.02729 D5 0.93015 0.00002 0.00000 -0.01375 -0.01347 0.91668 D6 -1.11456 0.00000 0.00000 -0.01467 -0.01529 -1.12984 D7 1.01743 -0.00001 0.00000 -0.03538 -0.03990 0.97753 D8 -1.09878 -0.00001 0.00000 -0.03023 -0.03430 -1.13308 D9 3.13970 -0.00003 0.00000 -0.03115 -0.03611 3.10359 D10 -0.00164 0.00000 0.00000 0.01118 0.01119 0.00955 D11 -1.76982 0.00001 0.00000 -0.01521 -0.01531 -1.78512 D12 1.93793 -0.00017 0.00000 -0.01987 -0.01740 1.92053 D13 1.77263 -0.00004 0.00000 -0.01525 -0.01507 1.75756 D14 0.00445 -0.00003 0.00000 -0.04165 -0.04157 -0.03711 D15 -2.57098 -0.00021 0.00000 -0.04631 -0.04367 -2.61465 D16 -1.94247 0.00020 0.00000 0.05545 0.05323 -1.88924 D17 2.57254 0.00021 0.00000 0.02905 0.02673 2.59927 D18 -0.00289 0.00003 0.00000 0.02439 0.02463 0.02174 D19 -2.05879 -0.00003 0.00000 -0.22961 -0.22577 -2.28456 D20 -0.07455 -0.00010 0.00000 -0.25832 -0.25428 -0.32883 D21 2.56526 0.00009 0.00000 -0.19932 -0.19736 2.36790 D22 1.14934 0.00002 0.00000 0.00464 0.00340 1.15274 D23 -1.74754 0.00006 0.00000 0.00353 0.00270 -1.74484 D24 2.98883 -0.00002 0.00000 -0.00811 -0.00859 2.98024 D25 0.09195 0.00002 0.00000 -0.00922 -0.00929 0.08266 D26 -0.58638 0.00010 0.00000 0.01931 0.01932 -0.56707 D27 2.79993 0.00014 0.00000 0.01820 0.01862 2.81854 D28 -1.21404 -0.00001 0.00000 -0.00337 -0.00367 -1.21772 D29 2.96148 0.00000 0.00000 -0.00470 -0.00477 2.95670 D30 0.96158 0.00000 0.00000 -0.00359 -0.00372 0.95786 D31 0.55745 -0.00009 0.00000 -0.02914 -0.02942 0.52803 D32 -1.55022 -0.00007 0.00000 -0.03047 -0.03052 -1.58073 D33 2.73307 -0.00007 0.00000 -0.02936 -0.02947 2.70361 D34 -3.00506 0.00002 0.00000 -0.00274 -0.00295 -3.00801 D35 1.17046 0.00004 0.00000 -0.00406 -0.00404 1.16641 D36 -0.82944 0.00004 0.00000 -0.00295 -0.00300 -0.83243 D37 0.99547 -0.00001 0.00000 -0.00463 -0.00593 0.98954 D38 -3.04342 -0.00003 0.00000 -0.00178 -0.00144 -3.04486 D39 -1.01436 0.00002 0.00000 0.01359 0.01781 -0.99655 D40 3.11136 0.00000 0.00000 -0.00712 -0.00885 3.10251 D41 -0.92753 -0.00002 0.00000 -0.00426 -0.00436 -0.93190 D42 1.10153 0.00002 0.00000 0.01111 0.01489 1.11642 D43 -1.12731 0.00003 0.00000 -0.00559 -0.00636 -1.13367 D44 1.11699 0.00001 0.00000 -0.00274 -0.00187 1.11511 D45 -3.13714 0.00005 0.00000 0.01263 0.01738 -3.11976 D46 -1.14870 0.00000 0.00000 -0.00816 -0.00706 -1.15575 D47 1.74903 -0.00004 0.00000 -0.01572 -0.01500 1.73402 D48 -2.98691 0.00001 0.00000 -0.00808 -0.00761 -2.99452 D49 -0.08919 -0.00003 0.00000 -0.01564 -0.01556 -0.10475 D50 0.58304 -0.00008 0.00000 0.00846 0.00851 0.59155 D51 -2.80242 -0.00013 0.00000 0.00091 0.00056 -2.80186 D52 -2.95854 -0.00001 0.00000 -0.00992 -0.00980 -2.96834 D53 -0.95888 -0.00001 0.00000 -0.00922 -0.00905 -0.96793 D54 1.21689 0.00000 0.00000 -0.01141 -0.01105 1.20583 D55 1.55724 0.00007 0.00000 -0.01748 -0.01749 1.53975 D56 -2.72628 0.00007 0.00000 -0.01678 -0.01675 -2.74303 D57 -0.55052 0.00008 0.00000 -0.01898 -0.01875 -0.56927 D58 -1.16853 -0.00002 0.00000 -0.00133 -0.00132 -1.16985 D59 0.83113 -0.00002 0.00000 -0.00063 -0.00058 0.83056 D60 3.00690 -0.00001 0.00000 -0.00283 -0.00258 3.00432 D61 0.07910 0.00004 0.00000 0.21992 0.21641 0.29551 D62 2.06054 -0.00001 0.00000 0.21671 0.21343 2.27397 D63 -2.56746 -0.00008 0.00000 0.22146 0.22067 -2.34679 D64 0.00086 -0.00001 0.00000 -0.00940 -0.00939 -0.00853 D65 -2.89772 0.00004 0.00000 -0.00198 -0.00161 -2.89933 D66 2.89861 -0.00006 0.00000 -0.00828 -0.00866 2.88994 D67 0.00003 0.00000 0.00000 -0.00087 -0.00088 -0.00085 D68 -0.00408 0.00001 0.00000 0.02740 0.02737 0.02329 D69 2.09239 -0.00003 0.00000 0.03001 0.02985 2.12225 D70 -2.17231 -0.00002 0.00000 0.02854 0.02845 -2.14386 D71 -2.10103 0.00004 0.00000 0.02727 0.02739 -2.07364 D72 -0.00455 0.00000 0.00000 0.02988 0.02987 0.02532 D73 2.01393 0.00001 0.00000 0.02841 0.02846 2.04240 D74 2.16412 0.00002 0.00000 0.02508 0.02515 2.18928 D75 -2.02259 -0.00001 0.00000 0.02769 0.02764 -1.99495 D76 -0.00410 0.00000 0.00000 0.02622 0.02623 0.02212 D77 -0.12385 -0.00013 0.00000 -0.37639 -0.37418 -0.49803 D78 -2.20454 -0.00012 0.00000 -0.35910 -0.35523 -2.55977 D79 1.96411 -0.00020 0.00000 -0.37095 -0.37384 1.59027 D80 0.12213 0.00016 0.00000 0.39084 0.38851 0.51064 D81 2.20235 0.00015 0.00000 0.37787 0.37403 2.57639 D82 -1.96581 0.00023 0.00000 0.38532 0.38812 -1.57768 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.695164 0.001800 NO RMS Displacement 0.102505 0.001200 NO Predicted change in Energy=-5.074633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561888 0.596137 0.136478 2 6 0 -0.690970 1.276091 1.323342 3 6 0 -0.718247 -1.456193 1.314700 4 6 0 -2.546791 -0.786714 0.137981 5 1 0 -2.247093 1.261926 -0.655313 6 1 0 -2.243693 -1.435572 -0.673468 7 6 0 -0.999264 0.614521 2.495775 8 6 0 -1.008878 -0.796037 2.495440 9 1 0 -0.858074 -2.535245 1.267932 10 1 0 -0.828875 2.355122 1.274168 11 6 0 0.281624 -0.875126 0.334627 12 1 0 1.280732 -1.236953 0.613394 13 1 0 0.098450 -1.272529 -0.672813 14 6 0 0.283371 0.683754 0.327128 15 1 0 1.290907 1.044371 0.577258 16 1 0 0.078861 1.073255 -0.679480 17 8 0 -3.591951 -1.234880 0.948730 18 8 0 -3.592059 1.029747 0.963451 19 1 0 -1.445331 1.156206 3.325838 20 1 0 -1.461162 -1.333189 3.324834 21 6 0 -4.437792 -0.105261 1.085239 22 1 0 -4.903867 -0.108294 2.072608 23 1 0 -5.210175 -0.100602 0.290735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317611 0.000000 3 C 2.999880 2.732434 0.000000 4 C 1.382934 3.017337 2.275180 0.000000 5 H 1.081343 2.517300 3.688698 2.217219 0.000000 6 H 2.210227 3.708277 2.506037 1.082282 2.697561 7 C 2.829914 1.381057 2.400368 3.149205 3.450444 8 C 3.148760 2.401789 1.383625 2.814761 3.961771 9 H 3.740150 3.815399 1.089078 2.680656 4.477360 10 H 2.718768 1.088918 3.813136 3.756766 2.632359 11 C 3.207716 2.559537 1.515891 2.836621 3.455631 12 H 4.284086 3.272159 2.129745 3.883126 4.505504 13 H 3.350263 3.332159 2.156602 2.809040 3.453309 14 C 2.852985 1.514149 2.560842 3.194976 2.775378 15 H 3.903746 2.130298 3.291404 4.274782 3.752866 16 H 2.804815 2.155244 3.318169 3.319907 2.333719 17 O 2.252422 3.854997 2.905355 1.396612 3.258164 18 O 1.390379 2.933688 3.816029 2.252447 2.117365 19 H 3.425258 2.143227 3.376086 3.892375 4.062457 20 H 3.885809 3.377500 2.146554 3.410757 4.816003 21 C 2.216105 4.000438 3.963923 2.222062 3.114142 22 H 3.119244 4.497380 4.462138 3.123914 4.046912 23 H 2.742747 4.835781 4.802452 2.754577 3.395783 6 7 8 9 10 6 H 0.000000 7 C 3.974366 0.000000 8 C 3.460599 1.410591 0.000000 9 H 2.626452 3.383572 2.134094 0.000000 10 H 4.490474 2.133318 3.384333 4.890457 0.000000 11 C 2.776253 2.920665 2.518087 2.219451 3.542661 12 H 3.757264 3.488509 2.996467 2.586208 4.217827 13 H 2.347811 3.847841 3.389844 2.505170 4.220251 14 C 3.446562 2.520511 2.925964 3.542592 2.219785 15 H 4.495312 3.018337 3.515043 4.231878 2.587900 16 H 3.418846 3.384528 3.841555 4.206130 2.506772 17 O 2.118868 3.540573 3.042558 3.044161 4.541873 18 O 3.251984 3.040232 3.514727 4.502949 3.080316 19 H 4.832095 1.086924 2.165942 4.266926 2.454947 20 H 4.075446 2.166625 1.086733 2.457539 4.267160 21 C 3.110763 3.785653 3.771377 4.330424 4.371894 22 H 4.047113 3.993427 3.977778 4.786025 4.828197 23 H 3.392911 4.806805 4.795336 5.081651 5.117959 11 12 13 14 15 11 C 0.000000 12 H 1.098565 0.000000 13 H 1.098370 1.747394 0.000000 14 C 1.558899 2.183069 2.204795 0.000000 15 H 2.182198 2.281632 2.890096 1.098971 0.000000 16 H 2.205836 2.907417 2.345876 1.098542 1.746218 17 O 3.938417 4.884208 4.031113 4.368714 5.401414 18 O 4.362268 5.385588 4.647332 3.942534 4.898236 19 H 4.006997 4.529457 4.926583 3.493406 3.879974 20 H 3.491198 3.857350 4.291532 4.012193 4.558053 21 C 4.840351 5.848493 5.003074 4.846303 5.864954 22 H 5.522493 6.453870 5.823740 5.530052 6.476105 23 H 5.546320 6.597520 5.521171 5.549377 6.607354 16 17 18 19 20 16 H 0.000000 17 O 4.631783 0.000000 18 O 4.022035 2.264676 0.000000 19 H 4.286328 3.996988 3.194574 0.000000 20 H 4.919062 3.193086 3.962363 2.489445 0.000000 21 C 4.990319 1.417787 1.420683 3.945428 3.922234 22 H 5.813572 2.062383 2.060633 3.889861 3.862727 23 H 5.503922 2.082833 2.085315 4.996545 4.977964 21 22 23 21 C 0.000000 22 H 1.091848 0.000000 23 H 1.108077 1.808025 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767752 -0.685138 -0.871758 2 6 0 -1.132007 -1.369077 0.265986 3 6 0 -1.088698 1.362873 0.293799 4 6 0 0.760652 0.697642 -0.852422 5 1 0 0.466086 -1.338649 -1.678743 6 1 0 0.478726 1.358828 -1.661549 7 6 0 -0.844995 -0.724694 1.453300 8 6 0 -0.827192 0.685665 1.471688 9 1 0 -0.941644 2.441570 0.264189 10 1 0 -0.999346 -2.448196 0.205596 11 6 0 -2.070759 0.800689 -0.714878 12 1 0 -3.073477 1.164929 -0.452713 13 1 0 -1.863802 1.210036 -1.712886 14 6 0 -2.081391 -0.757923 -0.742878 15 1 0 -3.096115 -1.115627 -0.519006 16 1 0 -1.857688 -1.135539 -1.749932 17 8 0 1.790836 1.128865 -0.013797 18 8 0 1.777489 -1.135722 -0.028810 19 1 0 -0.419912 -1.279828 2.285486 20 1 0 -0.389619 1.209227 2.317502 21 6 0 2.626999 -0.007556 0.125843 22 1 0 3.071885 -0.020196 1.122862 23 1 0 3.416138 -0.006582 -0.652035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9702890 0.9967159 0.9245534 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 649.6695322314 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007337 0.000981 0.002904 Ang= -0.91 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=164758057. 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) = -500.489861639 A.U. after 14 cycles NFock= 14 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 0.004366347 0.001611609 -0.000132374 2 6 -0.000479738 0.000408347 -0.000723609 3 6 0.000343660 -0.000070957 0.000168103 4 6 0.001102778 -0.001705796 -0.000973921 5 1 -0.000182195 -0.000041358 -0.000216247 6 1 0.000113065 -0.000098854 0.000104180 7 6 0.000336205 -0.000007903 0.000849494 8 6 0.000136956 -0.000246671 -0.000080067 9 1 -0.000051494 0.000055921 -0.000181753 10 1 0.000296212 0.000023103 0.000006230 11 6 -0.000566740 0.000407108 -0.000017476 12 1 -0.000065852 0.000027651 0.000108594 13 1 -0.000004952 0.000122485 0.000073092 14 6 0.000173666 -0.000520555 -0.000002706 15 1 -0.000148673 -0.000006381 0.000072673 16 1 -0.000055312 -0.000131841 0.000112410 17 8 -0.003581854 -0.002169390 -0.001683104 18 8 -0.006097429 0.001859452 -0.001851480 19 1 -0.000083231 -0.000000387 -0.000025233 20 1 -0.000200889 0.000021374 -0.000055365 21 6 0.001612283 0.000528792 0.003417918 22 1 0.000722934 -0.000249847 0.000709299 23 1 0.002314254 0.000184099 0.000321343 ------------------------------------------------------------------- Cartesian Forces: Max 0.006097429 RMS 0.001293809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003170589 RMS 0.000590944 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 0.00023 0.00185 0.00296 0.00415 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02368 0.02528 0.02832 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05187 Eigenvalues --- 0.05188 0.05472 0.07197 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08523 0.09186 0.09355 Eigenvalues --- 0.09512 0.09996 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12541 0.14557 0.18544 0.18958 Eigenvalues --- 0.22659 0.25178 0.25516 0.25888 0.28312 Eigenvalues --- 0.28656 0.29879 0.30408 0.31508 0.31774 Eigenvalues --- 0.31909 0.32732 0.33951 0.35263 0.35270 Eigenvalues --- 0.35972 0.36063 0.36907 0.38790 0.39039 Eigenvalues --- 0.41429 0.41520 0.43836 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D63 1 -0.56304 -0.56072 0.17526 -0.17446 0.15634 D21 R2 D26 D50 D57 1 -0.15447 0.12352 -0.11777 0.11774 -0.11208 RFO step: Lambda0=1.131065401D-05 Lambda=-1.84985843D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05536439 RMS(Int)= 0.00369961 Iteration 2 RMS(Cart)= 0.00443441 RMS(Int)= 0.00123147 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00123145 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37965 -0.00022 0.00000 -0.01743 -0.01758 4.36207 R2 2.61337 0.00215 0.00000 0.00158 0.00139 2.61476 R3 2.04344 0.00008 0.00000 -0.00012 -0.00012 2.04333 R4 2.62744 0.00317 0.00000 0.00702 0.00689 2.63432 R5 2.60982 0.00079 0.00000 0.00307 0.00291 2.61273 R6 2.05776 -0.00001 0.00000 -0.00004 -0.00004 2.05772 R7 2.86133 -0.00006 0.00000 0.00029 0.00056 2.86189 R8 4.29947 -0.00025 0.00000 0.04360 0.04351 4.34298 R9 2.61467 0.00016 0.00000 -0.00133 -0.00150 2.61317 R10 2.05806 -0.00004 0.00000 -0.00036 -0.00036 2.05770 R11 2.86462 -0.00032 0.00000 -0.00272 -0.00242 2.86220 R12 2.04522 0.00001 0.00000 -0.00149 -0.00149 2.04372 R13 2.63921 0.00176 0.00000 -0.00464 -0.00437 2.63485 R14 2.66563 0.00053 0.00000 0.00270 0.00236 2.66799 R15 2.05399 0.00001 0.00000 0.00030 0.00030 2.05429 R16 2.05363 0.00003 0.00000 0.00062 0.00062 2.05425 R17 2.07599 -0.00004 0.00000 0.00031 0.00031 2.07630 R18 2.07562 -0.00011 0.00000 -0.00031 -0.00031 2.07531 R19 2.94589 -0.00024 0.00000 -0.00350 -0.00276 2.94313 R20 2.07675 -0.00012 0.00000 -0.00046 -0.00046 2.07629 R21 2.07594 -0.00014 0.00000 -0.00037 -0.00037 2.07558 R22 2.67923 -0.00001 0.00000 0.00594 0.00593 2.68516 R23 2.68470 -0.00079 0.00000 -0.00011 -0.00044 2.68426 R24 2.06329 0.00033 0.00000 0.00361 0.00361 2.06691 R25 2.09396 -0.00184 0.00000 -0.00768 -0.00768 2.08628 A1 1.85876 -0.00005 0.00000 0.00737 0.00752 1.86628 A2 1.53012 0.00036 0.00000 0.01246 0.01236 1.54248 A3 1.77423 0.00048 0.00000 0.01374 0.01496 1.78919 A4 2.23101 -0.00025 0.00000 -0.00854 -0.00823 2.22278 A5 1.89577 -0.00029 0.00000 0.00793 0.00545 1.90122 A6 2.04789 0.00018 0.00000 -0.01680 -0.01574 2.03215 A7 1.68505 0.00017 0.00000 0.01091 0.01118 1.69622 A8 1.73692 0.00004 0.00000 0.00021 0.00031 1.73723 A9 1.63861 -0.00013 0.00000 0.00124 0.00083 1.63943 A10 2.07687 0.00014 0.00000 0.00133 0.00103 2.07790 A11 2.11157 -0.00032 0.00000 -0.00359 -0.00373 2.10784 A12 2.02576 0.00014 0.00000 -0.00275 -0.00240 2.02336 A13 1.70333 0.00022 0.00000 -0.00259 -0.00230 1.70103 A14 1.73772 -0.00016 0.00000 -0.00276 -0.00268 1.73504 A15 1.65382 -0.00013 0.00000 -0.00681 -0.00721 1.64661 A16 2.07420 0.00011 0.00000 0.00341 0.00316 2.07736 A17 2.10295 -0.00021 0.00000 0.00126 0.00111 2.10406 A18 2.02273 0.00012 0.00000 0.00052 0.00085 2.02358 A19 1.87923 -0.00019 0.00000 -0.00912 -0.00911 1.87013 A20 2.21647 -0.00019 0.00000 0.00265 0.00310 2.21956 A21 1.88950 0.00012 0.00000 0.01400 0.01187 1.90137 A22 1.55708 0.00026 0.00000 -0.00765 -0.00787 1.54921 A23 1.77908 0.00004 0.00000 0.00444 0.00600 1.78508 A24 2.04029 0.00001 0.00000 -0.01016 -0.00908 2.03121 A25 2.07184 -0.00011 0.00000 -0.00240 -0.00218 2.06966 A26 2.09578 0.00003 0.00000 0.00049 0.00039 2.09616 A27 2.08948 0.00007 0.00000 0.00075 0.00060 2.09008 A28 2.06676 0.00013 0.00000 0.00164 0.00183 2.06859 A29 2.09772 -0.00006 0.00000 -0.00065 -0.00074 2.09698 A30 2.09085 -0.00006 0.00000 -0.00066 -0.00079 2.09006 A31 1.88553 -0.00018 0.00000 -0.00105 -0.00103 1.88451 A32 1.92231 -0.00005 0.00000 0.00122 0.00124 1.92355 A33 1.96835 0.00035 0.00000 0.00137 0.00129 1.96963 A34 1.83926 0.00010 0.00000 -0.00045 -0.00047 1.83879 A35 1.90663 -0.00012 0.00000 -0.00110 -0.00114 1.90550 A36 1.93647 -0.00012 0.00000 -0.00016 -0.00008 1.93639 A37 1.96851 0.00018 0.00000 0.00107 0.00095 1.96946 A38 1.88792 -0.00012 0.00000 -0.00137 -0.00134 1.88658 A39 1.92237 -0.00004 0.00000 -0.00023 -0.00019 1.92218 A40 1.90505 -0.00004 0.00000 0.00053 0.00051 1.90556 A41 1.93773 -0.00007 0.00000 -0.00098 -0.00089 1.93684 A42 1.83681 0.00008 0.00000 0.00097 0.00095 1.83776 A43 1.82005 -0.00050 0.00000 0.03531 0.02740 1.84746 A44 1.81616 -0.00059 0.00000 0.04041 0.03163 1.84779 A45 1.84744 0.00242 0.00000 0.03207 0.02536 1.87280 A46 1.91721 -0.00025 0.00000 -0.00461 -0.00302 1.91419 A47 1.92855 -0.00160 0.00000 -0.01550 -0.01386 1.91468 A48 1.91119 0.00001 0.00000 0.00240 0.00404 1.91523 A49 1.92850 -0.00178 0.00000 -0.01646 -0.01479 1.91371 A50 1.92929 0.00123 0.00000 0.00316 0.00300 1.93229 D1 -1.00599 0.00010 0.00000 0.00525 0.00566 -1.00034 D2 -3.11661 -0.00010 0.00000 0.00094 0.00151 -3.11510 D3 1.12006 -0.00022 0.00000 0.00346 0.00374 1.12380 D4 3.02729 0.00025 0.00000 0.00859 0.00850 3.03579 D5 0.91668 0.00005 0.00000 0.00428 0.00435 0.92102 D6 -1.12984 -0.00007 0.00000 0.00680 0.00658 -1.12326 D7 0.97753 -0.00004 0.00000 0.02229 0.02082 0.99835 D8 -1.13308 -0.00023 0.00000 0.01798 0.01667 -1.11641 D9 3.10359 -0.00036 0.00000 0.02050 0.01890 3.12249 D10 0.00955 0.00001 0.00000 -0.00470 -0.00470 0.00485 D11 -1.78512 -0.00008 0.00000 0.01200 0.01205 -1.77307 D12 1.92053 0.00002 0.00000 0.00254 0.00330 1.92383 D13 1.75756 0.00035 0.00000 0.01446 0.01447 1.77203 D14 -0.03711 0.00025 0.00000 0.03116 0.03122 -0.00589 D15 -2.61465 0.00035 0.00000 0.02169 0.02247 -2.59218 D16 -1.88924 -0.00039 0.00000 -0.02710 -0.02771 -1.91695 D17 2.59927 -0.00049 0.00000 -0.01040 -0.01096 2.58832 D18 0.02174 -0.00039 0.00000 -0.01986 -0.01971 0.00203 D19 -2.28456 0.00161 0.00000 0.12263 0.12359 -2.16096 D20 -0.32883 0.00166 0.00000 0.13984 0.14089 -0.18794 D21 2.36790 0.00089 0.00000 0.10500 0.10550 2.47340 D22 1.15274 -0.00007 0.00000 -0.00167 -0.00206 1.15068 D23 -1.74484 -0.00003 0.00000 0.00353 0.00327 -1.74157 D24 2.98024 0.00012 0.00000 0.00550 0.00536 2.98560 D25 0.08266 0.00016 0.00000 0.01070 0.01069 0.09335 D26 -0.56707 0.00004 0.00000 -0.00921 -0.00922 -0.57628 D27 2.81854 0.00008 0.00000 -0.00400 -0.00388 2.81466 D28 -1.21772 -0.00007 0.00000 -0.00310 -0.00320 -1.22092 D29 2.95670 -0.00005 0.00000 -0.00350 -0.00353 2.95317 D30 0.95786 -0.00006 0.00000 -0.00377 -0.00382 0.95404 D31 0.52803 0.00000 0.00000 0.00990 0.00982 0.53785 D32 -1.58073 0.00001 0.00000 0.00950 0.00949 -1.57124 D33 2.70361 0.00001 0.00000 0.00923 0.00920 2.71281 D34 -3.00801 -0.00008 0.00000 -0.00348 -0.00355 -3.01155 D35 1.16641 -0.00006 0.00000 -0.00388 -0.00387 1.16254 D36 -0.83243 -0.00007 0.00000 -0.00415 -0.00416 -0.83659 D37 0.98954 -0.00001 0.00000 0.00311 0.00271 0.99225 D38 -3.04486 -0.00015 0.00000 0.00073 0.00089 -3.04398 D39 -0.99655 -0.00008 0.00000 -0.01105 -0.00973 -1.00628 D40 3.10251 0.00013 0.00000 0.00525 0.00470 3.10721 D41 -0.93190 -0.00001 0.00000 0.00287 0.00288 -0.92902 D42 1.11642 0.00006 0.00000 -0.00891 -0.00774 1.10868 D43 -1.13367 0.00019 0.00000 0.00370 0.00345 -1.13022 D44 1.11511 0.00005 0.00000 0.00133 0.00162 1.11674 D45 -3.11976 0.00012 0.00000 -0.01045 -0.00899 -3.12875 D46 -1.15575 -0.00011 0.00000 0.00132 0.00165 -1.15410 D47 1.73402 -0.00008 0.00000 0.00268 0.00290 1.73692 D48 -2.99452 -0.00008 0.00000 0.00515 0.00530 -2.98922 D49 -0.10475 -0.00005 0.00000 0.00652 0.00655 -0.09820 D50 0.59155 -0.00017 0.00000 -0.00807 -0.00806 0.58349 D51 -2.80186 -0.00015 0.00000 -0.00670 -0.00681 -2.80867 D52 -2.96834 0.00014 0.00000 -0.00023 -0.00018 -2.96851 D53 -0.96793 0.00014 0.00000 -0.00071 -0.00064 -0.96857 D54 1.20583 0.00020 0.00000 0.00101 0.00114 1.20698 D55 1.53975 0.00000 0.00000 0.00678 0.00677 1.54651 D56 -2.74303 0.00000 0.00000 0.00630 0.00630 -2.73673 D57 -0.56927 0.00006 0.00000 0.00802 0.00808 -0.56118 D58 -1.16985 -0.00009 0.00000 -0.00677 -0.00676 -1.17662 D59 0.83056 -0.00009 0.00000 -0.00725 -0.00723 0.82333 D60 3.00432 -0.00003 0.00000 -0.00553 -0.00544 2.99888 D61 0.29551 -0.00114 0.00000 -0.11010 -0.11086 0.18465 D62 2.27397 -0.00130 0.00000 -0.11308 -0.11382 2.16015 D63 -2.34679 -0.00097 0.00000 -0.12216 -0.12209 -2.46887 D64 -0.00853 0.00009 0.00000 0.00879 0.00879 0.00026 D65 -2.89933 0.00006 0.00000 0.00743 0.00755 -2.89178 D66 2.88994 0.00004 0.00000 0.00357 0.00345 2.89339 D67 -0.00085 0.00001 0.00000 0.00221 0.00220 0.00135 D68 0.02329 -0.00004 0.00000 -0.00871 -0.00871 0.01458 D69 2.12225 -0.00010 0.00000 -0.00939 -0.00943 2.11282 D70 -2.14386 -0.00007 0.00000 -0.00846 -0.00848 -2.15235 D71 -2.07364 0.00004 0.00000 -0.00750 -0.00746 -2.08110 D72 0.02532 -0.00001 0.00000 -0.00818 -0.00818 0.01714 D73 2.04240 0.00002 0.00000 -0.00725 -0.00724 2.03516 D74 2.18928 0.00006 0.00000 -0.00620 -0.00617 2.18310 D75 -1.99495 0.00001 0.00000 -0.00688 -0.00690 -2.00185 D76 0.02212 0.00004 0.00000 -0.00595 -0.00595 0.01618 D77 -0.49803 0.00134 0.00000 0.19829 0.19858 -0.29944 D78 -2.55977 0.00009 0.00000 0.17984 0.18089 -2.37888 D79 1.59027 -0.00022 0.00000 0.18923 0.18818 1.77845 D80 0.51064 -0.00165 0.00000 -0.20956 -0.20993 0.30071 D81 2.57639 -0.00059 0.00000 -0.19594 -0.19691 2.37948 D82 -1.57768 -0.00021 0.00000 -0.20112 -0.20012 -1.77780 Item Value Threshold Converged? Maximum Force 0.003171 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.358866 0.001800 NO RMS Displacement 0.055331 0.001200 NO Predicted change in Energy=-1.221617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546997 0.598879 0.087111 2 6 0 -0.713369 1.273028 1.316591 3 6 0 -0.723294 -1.460550 1.313718 4 6 0 -2.543857 -0.784785 0.084634 5 1 0 -2.218985 1.257131 -0.705533 6 1 0 -2.216697 -1.436057 -0.714387 7 6 0 -1.037263 0.611901 2.486882 8 6 0 -1.042668 -0.799926 2.485807 9 1 0 -0.862856 -2.539138 1.260327 10 1 0 -0.848009 2.352304 1.264278 11 6 0 0.288811 -0.874930 0.351046 12 1 0 1.284590 -1.233043 0.646656 13 1 0 0.125120 -1.272149 -0.659637 14 6 0 0.286409 0.682493 0.344345 15 1 0 1.285940 1.046211 0.619746 16 1 0 0.105160 1.070990 -0.666885 17 8 0 -3.610054 -1.241168 0.858593 18 8 0 -3.613519 1.047354 0.864739 19 1 0 -1.501141 1.152535 3.308031 20 1 0 -1.511783 -1.338205 3.305498 21 6 0 -4.410102 -0.098539 1.129434 22 1 0 -4.713963 -0.102408 2.180131 23 1 0 -5.293637 -0.097395 0.467463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308308 0.000000 3 C 3.011928 2.733598 0.000000 4 C 1.383670 3.017117 2.298207 0.000000 5 H 1.081282 2.521134 3.701386 2.213442 0.000000 6 H 2.211891 3.704593 2.518742 1.081492 2.693203 7 C 2.835201 1.382598 2.402071 3.160909 3.464722 8 C 3.158069 2.402633 1.382829 2.831859 3.974903 9 H 3.749655 3.815511 1.088889 2.699217 4.485013 10 H 2.710494 1.088899 3.815214 3.756166 2.638017 11 C 3.206803 2.559369 1.514611 2.846596 3.457034 12 H 4.283700 3.274301 2.127987 3.895357 4.506042 13 H 3.346430 3.329635 2.156254 2.813344 3.448796 14 C 2.846286 1.514447 2.559652 3.198555 2.776589 15 H 3.895537 2.129384 3.286711 4.278578 3.753045 16 H 2.797380 2.155223 3.319311 3.320538 2.331907 17 O 2.260763 3.862865 2.930640 1.394301 3.259304 18 O 1.394024 2.943801 3.852865 2.260414 2.110565 19 H 3.431424 2.144980 3.377950 3.902659 4.078595 20 H 3.896405 3.378129 2.145663 3.427158 4.829520 21 C 2.245884 3.947412 3.934665 2.246199 3.163217 22 H 3.093264 4.317671 4.303564 3.092912 4.049731 23 H 2.858934 4.855711 4.843798 2.860132 3.558672 6 7 8 9 10 6 H 0.000000 7 C 3.979110 0.000000 8 C 3.467599 1.411838 0.000000 9 H 2.636127 3.385838 2.135179 0.000000 10 H 4.487773 2.135317 3.386233 4.891466 0.000000 11 C 2.779853 2.920777 2.517075 2.218720 3.541383 12 H 3.762002 3.490165 2.997698 2.587277 4.217126 13 H 2.348185 3.847254 3.388295 2.503522 4.217238 14 C 3.445969 2.519435 2.924016 3.541008 2.218434 15 H 4.495557 3.011992 3.508963 4.228758 2.583610 16 H 3.417391 3.385578 3.841524 4.205262 2.505931 17 O 2.110377 3.564329 3.071480 3.064835 4.550441 18 O 3.257619 3.075396 3.556624 4.537131 3.083921 19 H 4.836598 1.087085 2.167569 4.269537 2.458241 20 H 4.082395 2.167537 1.087063 2.458876 4.269312 21 C 3.162224 3.704515 3.697472 4.307738 4.325890 22 H 4.048851 3.757986 3.749450 4.649163 4.670118 23 H 3.557577 4.764229 4.757941 5.120797 5.138049 11 12 13 14 15 11 C 0.000000 12 H 1.098729 0.000000 13 H 1.098207 1.747083 0.000000 14 C 1.557439 2.181063 2.203321 0.000000 15 H 2.181112 2.279413 2.891214 1.098726 0.000000 16 H 2.203751 2.902588 2.343236 1.098348 1.746504 17 O 3.948783 4.899237 4.032060 4.375768 5.409243 18 O 4.380324 5.407332 4.656312 3.951375 4.905580 19 H 4.007281 4.531468 4.926075 3.492808 3.873758 20 H 3.490781 3.860078 4.290235 4.010628 4.552577 21 C 4.825812 5.826636 5.014617 4.825307 5.832249 22 H 5.382387 6.293848 5.731432 5.384227 6.304995 23 H 5.637539 6.677940 5.658033 5.635627 6.679960 16 17 18 19 20 16 H 0.000000 17 O 4.634218 0.000000 18 O 4.021815 2.288533 0.000000 19 H 4.287985 4.022073 3.231544 0.000000 20 H 4.919203 3.224825 4.008178 2.490764 0.000000 21 C 4.998215 1.420927 1.420451 3.843634 3.830441 22 H 5.718943 2.064425 2.064749 3.628948 3.612146 23 H 5.639050 2.072596 2.071492 4.900426 4.888402 21 22 23 21 C 0.000000 22 H 1.093759 0.000000 23 H 1.104011 1.808114 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757494 -0.692441 -0.889442 2 6 0 -1.112030 -1.367582 0.284163 3 6 0 -1.098431 1.365977 0.289609 4 6 0 0.756247 0.691227 -0.887946 5 1 0 0.451829 -1.347933 -1.693227 6 1 0 0.453342 1.345269 -1.694234 7 6 0 -0.821470 -0.710303 1.465322 8 6 0 -0.814180 0.701513 1.468551 9 1 0 -0.955956 2.444518 0.243470 10 1 0 -0.977344 -2.446889 0.232623 11 6 0 -2.082854 0.784566 -0.703828 12 1 0 -3.086344 1.143214 -0.436275 13 1 0 -1.889291 1.184482 -1.708148 14 6 0 -2.082305 -0.772833 -0.715030 15 1 0 -3.089907 -1.135948 -0.469907 16 1 0 -1.872208 -1.158652 -1.721694 17 8 0 1.800063 1.143873 -0.081946 18 8 0 1.800338 -1.144660 -0.082423 19 1 0 -0.382403 -1.253962 2.298033 20 1 0 -0.368416 1.236757 2.303126 21 6 0 2.590385 -0.000654 0.208709 22 1 0 2.863537 -0.000255 1.267811 23 1 0 3.492813 -0.001118 -0.427267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526085 0.9972094 0.9258451 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 648.8363396030 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005045 -0.001388 -0.001948 Ang= 0.64 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=164758057. 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) = -500.490574575 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 -0.001071557 -0.000386318 0.000477413 2 6 -0.000142370 -0.000126132 0.000091144 3 6 0.000076054 0.000059637 0.000153419 4 6 -0.000761654 0.000364135 0.000240430 5 1 0.000025274 -0.000004652 0.000025436 6 1 0.000122366 -0.000018997 0.000092380 7 6 0.000010177 -0.000063522 -0.000173922 8 6 -0.000117613 0.000096942 -0.000073821 9 1 -0.000044798 -0.000006691 0.000024485 10 1 -0.000019992 0.000006257 0.000068873 11 6 0.000031765 -0.000063272 -0.000006288 12 1 0.000011328 -0.000006891 -0.000052574 13 1 -0.000029010 -0.000022358 -0.000018206 14 6 0.000032325 0.000078664 0.000001802 15 1 0.000005724 0.000006839 0.000006061 16 1 0.000024166 0.000016300 -0.000019798 17 8 0.000689040 0.000299450 0.000118368 18 8 0.001178275 0.000024417 0.000129153 19 1 0.000017124 -0.000004660 0.000017028 20 1 0.000006667 0.000007104 0.000006052 21 6 0.000328988 -0.000255906 -0.001259621 22 1 0.000251620 0.000066776 -0.000130440 23 1 -0.000623900 -0.000067123 0.000282626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259621 RMS 0.000313725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001056764 RMS 0.000158488 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 --- -0.03891 0.00024 0.00189 0.00395 0.00466 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02372 0.02529 0.02833 0.03217 0.03487 Eigenvalues --- 0.03607 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 0.10961 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18599 0.18981 Eigenvalues --- 0.23114 0.25513 0.25762 0.25890 0.28657 Eigenvalues --- 0.29139 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31961 0.32746 0.33963 0.35268 0.35271 Eigenvalues --- 0.35972 0.36064 0.37262 0.38792 0.39082 Eigenvalues --- 0.41528 0.41588 0.43840 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 -0.56318 -0.56059 -0.17453 0.17431 0.15713 D21 R2 D50 D26 D57 1 -0.15606 0.12388 0.11785 -0.11744 -0.11226 RFO step: Lambda0=7.143931394D-07 Lambda=-2.98845301D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01124636 RMS(Int)= 0.00008501 Iteration 2 RMS(Cart)= 0.00009824 RMS(Int)= 0.00003038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36207 -0.00004 0.00000 -0.03266 -0.03267 4.32940 R2 2.61476 -0.00034 0.00000 -0.00048 -0.00049 2.61426 R3 2.04333 -0.00001 0.00000 0.00067 0.00067 2.04400 R4 2.63432 -0.00106 0.00000 0.00005 0.00005 2.63437 R5 2.61273 -0.00016 0.00000 0.00144 0.00146 2.61419 R6 2.05772 0.00001 0.00000 0.00010 0.00010 2.05782 R7 2.86189 0.00002 0.00000 0.00127 0.00126 2.86315 R8 4.34298 -0.00001 0.00000 0.02531 0.02530 4.36828 R9 2.61317 -0.00007 0.00000 -0.00124 -0.00122 2.61194 R10 2.05770 0.00001 0.00000 0.00002 0.00002 2.05772 R11 2.86220 0.00001 0.00000 -0.00079 -0.00080 2.86140 R12 2.04372 -0.00002 0.00000 -0.00062 -0.00062 2.04310 R13 2.63485 -0.00084 0.00000 -0.00598 -0.00598 2.62887 R14 2.66799 -0.00015 0.00000 -0.00083 -0.00080 2.66719 R15 2.05429 0.00000 0.00000 -0.00008 -0.00008 2.05422 R16 2.05425 0.00000 0.00000 0.00010 0.00010 2.05436 R17 2.07630 0.00000 0.00000 0.00016 0.00016 2.07645 R18 2.07531 0.00003 0.00000 0.00040 0.00040 2.07571 R19 2.94313 0.00001 0.00000 0.00041 0.00039 2.94353 R20 2.07629 0.00001 0.00000 -0.00017 -0.00017 2.07612 R21 2.07558 0.00002 0.00000 -0.00019 -0.00019 2.07539 R22 2.68516 -0.00033 0.00000 0.00016 0.00016 2.68532 R23 2.68426 -0.00002 0.00000 -0.00087 -0.00086 2.68340 R24 2.06691 -0.00020 0.00000 -0.00048 -0.00048 2.06643 R25 2.08628 0.00033 0.00000 0.00107 0.00107 2.08735 A1 1.86628 0.00000 0.00000 0.00704 0.00700 1.87328 A2 1.54248 0.00002 0.00000 0.00999 0.01004 1.55252 A3 1.78919 -0.00027 0.00000 -0.00278 -0.00275 1.78644 A4 2.22278 -0.00002 0.00000 -0.00574 -0.00583 2.21696 A5 1.90122 0.00020 0.00000 -0.00093 -0.00095 1.90027 A6 2.03215 -0.00008 0.00000 -0.00153 -0.00157 2.03058 A7 1.69622 -0.00005 0.00000 0.00729 0.00732 1.70354 A8 1.73723 0.00001 0.00000 -0.00109 -0.00109 1.73614 A9 1.63943 0.00005 0.00000 0.00910 0.00911 1.64854 A10 2.07790 -0.00003 0.00000 -0.00143 -0.00145 2.07645 A11 2.10784 0.00005 0.00000 -0.00463 -0.00475 2.10309 A12 2.02336 -0.00002 0.00000 -0.00024 -0.00025 2.02311 A13 1.70103 -0.00008 0.00000 -0.00688 -0.00686 1.69417 A14 1.73504 0.00001 0.00000 0.00086 0.00087 1.73590 A15 1.64661 0.00004 0.00000 -0.00747 -0.00747 1.63914 A16 2.07736 -0.00002 0.00000 0.00023 0.00022 2.07758 A17 2.10406 0.00006 0.00000 0.00482 0.00472 2.10878 A18 2.02358 -0.00003 0.00000 0.00068 0.00067 2.02425 A19 1.87013 0.00003 0.00000 -0.00674 -0.00677 1.86335 A20 2.21956 0.00003 0.00000 0.00519 0.00508 2.22465 A21 1.90137 0.00009 0.00000 0.00166 0.00162 1.90299 A22 1.54921 -0.00002 0.00000 -0.01101 -0.01097 1.53824 A23 1.78508 -0.00022 0.00000 -0.00012 -0.00009 1.78499 A24 2.03121 -0.00002 0.00000 0.00335 0.00329 2.03449 A25 2.06966 0.00002 0.00000 -0.00204 -0.00206 2.06760 A26 2.09616 0.00000 0.00000 0.00123 0.00123 2.09740 A27 2.09008 -0.00002 0.00000 0.00052 0.00053 2.09062 A28 2.06859 -0.00001 0.00000 0.00166 0.00164 2.07024 A29 2.09698 0.00002 0.00000 -0.00084 -0.00083 2.09615 A30 2.09006 0.00000 0.00000 -0.00012 -0.00011 2.08995 A31 1.88451 0.00003 0.00000 0.00258 0.00262 1.88712 A32 1.92355 0.00001 0.00000 -0.00110 -0.00106 1.92249 A33 1.96963 -0.00006 0.00000 -0.00048 -0.00061 1.96902 A34 1.83879 -0.00002 0.00000 -0.00132 -0.00134 1.83746 A35 1.90550 0.00002 0.00000 -0.00032 -0.00027 1.90522 A36 1.93639 0.00003 0.00000 0.00066 0.00069 1.93708 A37 1.96946 -0.00004 0.00000 -0.00012 -0.00025 1.96921 A38 1.88658 0.00002 0.00000 -0.00181 -0.00177 1.88481 A39 1.92218 0.00001 0.00000 0.00089 0.00094 1.92312 A40 1.90556 0.00001 0.00000 0.00031 0.00035 1.90592 A41 1.93684 0.00002 0.00000 -0.00051 -0.00047 1.93636 A42 1.83776 -0.00001 0.00000 0.00129 0.00127 1.83903 A43 1.84746 -0.00019 0.00000 -0.00118 -0.00119 1.84626 A44 1.84779 -0.00025 0.00000 -0.00051 -0.00052 1.84727 A45 1.87280 0.00003 0.00000 -0.00005 -0.00006 1.87274 A46 1.91419 -0.00024 0.00000 -0.00360 -0.00360 1.91059 A47 1.91468 0.00032 0.00000 0.00365 0.00365 1.91833 A48 1.91523 -0.00034 0.00000 -0.00196 -0.00197 1.91326 A49 1.91371 0.00042 0.00000 0.00455 0.00454 1.91825 A50 1.93229 -0.00020 0.00000 -0.00250 -0.00250 1.92979 D1 -1.00034 -0.00003 0.00000 0.00959 0.00962 -0.99071 D2 -3.11510 0.00001 0.00000 0.00937 0.00940 -3.10570 D3 1.12380 0.00002 0.00000 0.00776 0.00779 1.13159 D4 3.03579 -0.00002 0.00000 0.01058 0.01055 3.04633 D5 0.92102 0.00001 0.00000 0.01036 0.01033 0.93135 D6 -1.12326 0.00003 0.00000 0.00875 0.00871 -1.11455 D7 0.99835 0.00007 0.00000 0.01004 0.01003 1.00838 D8 -1.11641 0.00011 0.00000 0.00982 0.00981 -1.10660 D9 3.12249 0.00012 0.00000 0.00820 0.00820 3.13068 D10 0.00485 0.00001 0.00000 -0.01141 -0.01141 -0.00657 D11 -1.77307 0.00000 0.00000 0.00656 0.00660 -1.76647 D12 1.92383 -0.00019 0.00000 -0.01401 -0.01401 1.90981 D13 1.77203 0.00003 0.00000 0.00523 0.00517 1.77720 D14 -0.00589 0.00002 0.00000 0.02319 0.02319 0.01730 D15 -2.59218 -0.00017 0.00000 0.00263 0.00258 -2.58961 D16 -1.91695 0.00023 0.00000 -0.01115 -0.01116 -1.92811 D17 2.58832 0.00022 0.00000 0.00681 0.00685 2.59517 D18 0.00203 0.00004 0.00000 -0.01375 -0.01376 -0.01173 D19 -2.16096 -0.00015 0.00000 0.00280 0.00282 -2.15814 D20 -0.18794 -0.00021 0.00000 0.00907 0.00905 -0.17889 D21 2.47340 -0.00002 0.00000 -0.00682 -0.00686 2.46655 D22 1.15068 0.00003 0.00000 0.00252 0.00252 1.15319 D23 -1.74157 0.00002 0.00000 0.00375 0.00374 -1.73783 D24 2.98560 0.00000 0.00000 0.00528 0.00529 2.99088 D25 0.09335 -0.00001 0.00000 0.00651 0.00651 0.09986 D26 -0.57628 -0.00001 0.00000 -0.01177 -0.01173 -0.58801 D27 2.81466 -0.00002 0.00000 -0.01054 -0.01051 2.80415 D28 -1.22092 0.00002 0.00000 0.01407 0.01410 -1.20682 D29 2.95317 0.00002 0.00000 0.01500 0.01503 2.96820 D30 0.95404 0.00002 0.00000 0.01400 0.01401 0.96804 D31 0.53785 0.00000 0.00000 0.02744 0.02743 0.56529 D32 -1.57124 0.00000 0.00000 0.02837 0.02836 -1.54288 D33 2.71281 0.00000 0.00000 0.02737 0.02734 2.74015 D34 -3.01155 -0.00001 0.00000 0.01067 0.01068 -3.00087 D35 1.16254 -0.00001 0.00000 0.01160 0.01161 1.17415 D36 -0.83659 -0.00001 0.00000 0.01060 0.01059 -0.82600 D37 0.99225 0.00001 0.00000 0.00980 0.00977 1.00202 D38 -3.04398 0.00004 0.00000 0.00970 0.00972 -3.03425 D39 -1.00628 -0.00001 0.00000 0.01056 0.01057 -0.99571 D40 3.10721 -0.00003 0.00000 0.00838 0.00835 3.11556 D41 -0.92902 0.00000 0.00000 0.00828 0.00831 -0.92071 D42 1.10868 -0.00005 0.00000 0.00915 0.00915 1.11783 D43 -1.13022 -0.00005 0.00000 0.00754 0.00752 -1.12270 D44 1.11674 -0.00002 0.00000 0.00744 0.00747 1.12421 D45 -3.12875 -0.00007 0.00000 0.00830 0.00831 -3.12043 D46 -1.15410 -0.00002 0.00000 0.00293 0.00294 -1.15116 D47 1.73692 -0.00001 0.00000 0.00606 0.00608 1.74300 D48 -2.98922 0.00002 0.00000 0.00605 0.00604 -2.98318 D49 -0.09820 0.00003 0.00000 0.00918 0.00918 -0.08902 D50 0.58349 -0.00001 0.00000 -0.00907 -0.00910 0.57439 D51 -2.80867 0.00000 0.00000 -0.00594 -0.00597 -2.81464 D52 -2.96851 -0.00002 0.00000 0.01433 0.01430 -2.95421 D53 -0.96857 -0.00002 0.00000 0.01361 0.01360 -0.95497 D54 1.20698 -0.00003 0.00000 0.01327 0.01324 1.22022 D55 1.54651 0.00003 0.00000 0.02611 0.02611 1.57263 D56 -2.73673 0.00003 0.00000 0.02538 0.02541 -2.71132 D57 -0.56118 0.00003 0.00000 0.02504 0.02505 -0.53613 D58 -1.17662 0.00000 0.00000 0.01157 0.01156 -1.16506 D59 0.82333 0.00000 0.00000 0.01085 0.01085 0.83418 D60 2.99888 0.00000 0.00000 0.01051 0.01049 3.00937 D61 0.18465 0.00017 0.00000 0.01255 0.01256 0.19721 D62 2.16015 0.00014 0.00000 0.00556 0.00552 2.16567 D63 -2.46887 0.00000 0.00000 -0.00625 -0.00625 -2.47512 D64 0.00026 0.00002 0.00000 0.00304 0.00304 0.00329 D65 -2.89178 0.00000 0.00000 0.00003 0.00002 -2.89177 D66 2.89339 0.00003 0.00000 0.00191 0.00192 2.89532 D67 0.00135 0.00001 0.00000 -0.00110 -0.00110 0.00026 D68 0.01458 -0.00001 0.00000 -0.03186 -0.03185 -0.01727 D69 2.11282 0.00000 0.00000 -0.03401 -0.03401 2.07881 D70 -2.15235 0.00000 0.00000 -0.03255 -0.03253 -2.18488 D71 -2.08110 -0.00002 0.00000 -0.03458 -0.03457 -2.11567 D72 0.01714 -0.00002 0.00000 -0.03673 -0.03673 -0.01960 D73 2.03516 -0.00002 0.00000 -0.03528 -0.03526 1.99990 D74 2.18310 -0.00003 0.00000 -0.03317 -0.03318 2.14992 D75 -2.00185 -0.00002 0.00000 -0.03532 -0.03534 -2.03719 D76 0.01618 -0.00002 0.00000 -0.03386 -0.03386 -0.01769 D77 -0.29944 -0.00030 0.00000 -0.00692 -0.00692 -0.30637 D78 -2.37888 0.00022 0.00000 -0.00254 -0.00255 -2.38142 D79 1.77845 0.00041 0.00000 0.00053 0.00053 1.77898 D80 0.30071 0.00032 0.00000 -0.00129 -0.00130 0.29942 D81 2.37948 -0.00013 0.00000 -0.00673 -0.00673 2.37275 D82 -1.77780 -0.00032 0.00000 -0.00817 -0.00818 -1.78598 Item Value Threshold Converged? Maximum Force 0.001057 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.054484 0.001800 NO RMS Displacement 0.011246 0.001200 NO Predicted change in Energy=-1.493180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541410 0.595264 0.085124 2 6 0 -0.727520 1.269093 1.311719 3 6 0 -0.712399 -1.463591 1.317065 4 6 0 -2.548913 -0.788123 0.086442 5 1 0 -2.215316 1.244022 -0.716569 6 1 0 -2.218218 -1.448295 -0.703322 7 6 0 -1.044709 0.609042 2.485362 8 6 0 -1.038510 -0.802360 2.486188 9 1 0 -0.848769 -2.542638 1.264483 10 1 0 -0.866358 2.347881 1.259173 11 6 0 0.286667 -0.873073 0.344480 12 1 0 1.286797 -1.235669 0.619523 13 1 0 0.105713 -1.262067 -0.666690 14 6 0 0.287870 0.684561 0.351056 15 1 0 1.282549 1.043863 0.648578 16 1 0 0.125386 1.081560 -0.659952 17 8 0 -3.609307 -1.235315 0.868009 18 8 0 -3.609225 1.052834 0.855696 19 1 0 -1.512506 1.147437 3.305705 20 1 0 -1.501988 -1.343288 3.307414 21 6 0 -4.407991 -0.089148 1.128157 22 1 0 -4.708006 -0.085024 2.179695 23 1 0 -5.296000 -0.092436 0.471252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291021 0.000000 3 C 3.016927 2.732731 0.000000 4 C 1.383408 3.008474 2.311596 0.000000 5 H 1.081636 2.515576 3.704807 2.210368 0.000000 6 H 2.214099 3.696859 2.519859 1.081163 2.692351 7 C 2.828682 1.383370 2.402323 3.157454 3.467836 8 C 3.158665 2.401460 1.382181 2.835542 3.978719 9 H 3.755310 3.813951 1.088900 2.712304 4.486737 10 H 2.693669 1.088954 3.815019 3.747107 2.634720 11 C 3.197077 2.559883 1.514188 2.848563 3.444973 12 H 4.277040 3.287924 2.129623 3.898352 4.494309 13 H 3.319965 3.318908 2.155273 2.799798 3.416159 14 C 2.843153 1.515113 2.558958 3.207204 2.778266 15 H 3.891194 2.128582 3.273227 4.283955 3.760153 16 H 2.811303 2.156410 3.329906 3.347341 2.347016 17 O 2.259276 3.843648 2.940381 1.391137 3.255949 18 O 1.394051 2.925568 3.864823 2.259455 2.109870 19 H 3.425737 2.146388 3.378213 3.896689 4.084356 20 H 3.901478 3.377445 2.144624 3.432043 4.836884 21 C 2.245097 3.927388 3.947427 2.242745 3.160408 22 H 3.089361 4.293167 4.313868 3.088323 4.045764 23 H 2.865273 4.840574 4.858484 2.859816 3.561973 6 7 8 9 10 6 H 0.000000 7 C 3.972085 0.000000 8 C 3.461491 1.411416 0.000000 9 H 2.635382 3.385561 2.134744 0.000000 10 H 4.482172 2.135160 3.385147 4.890553 0.000000 11 C 2.775467 2.924483 2.519525 2.218799 3.541282 12 H 3.752367 3.510019 3.013179 2.585494 4.229310 13 H 2.331668 3.841867 3.385441 2.506058 4.205424 14 C 3.455613 2.517286 2.920446 3.541343 2.218908 15 H 4.504870 2.996494 3.488935 4.217208 2.586715 16 H 3.448844 3.389011 3.847338 4.217492 2.504030 17 O 2.109400 3.548893 3.068379 3.080074 4.529466 18 O 3.259000 3.070750 3.564943 4.551334 3.059944 19 H 4.827851 1.087045 2.167484 4.268932 2.459038 20 H 4.075539 2.167133 1.087119 2.457377 4.268963 21 C 3.161756 3.693391 3.702204 4.325073 4.301097 22 H 4.045904 3.740977 3.751494 4.665961 4.639466 23 H 3.562404 4.756278 4.763421 5.139121 5.118368 11 12 13 14 15 11 C 0.000000 12 H 1.098811 0.000000 13 H 1.098419 1.746425 0.000000 14 C 1.557648 2.181104 2.204166 0.000000 15 H 2.181490 2.279722 2.903822 1.098637 0.000000 16 H 2.203517 2.890586 2.343719 1.098247 1.747198 17 O 3.947646 4.902405 4.019625 4.375059 5.401208 18 O 4.375892 5.409626 4.634349 3.946851 4.896165 19 H 4.011027 4.553116 4.919782 3.490782 3.857899 20 H 3.492759 3.874747 4.287750 4.006971 4.530072 21 C 4.823743 5.831280 4.997073 4.822201 5.822023 22 H 5.379200 6.300459 5.714825 5.375403 6.285337 23 H 5.638407 6.682977 5.642823 5.638951 6.678318 16 17 18 19 20 16 H 0.000000 17 O 4.653010 0.000000 18 O 4.030550 2.288182 0.000000 19 H 4.291092 4.002054 3.226100 0.000000 20 H 4.926279 3.225391 4.024024 2.490748 0.000000 21 C 5.011925 1.421011 1.419995 3.828144 3.842770 22 H 5.725923 2.061754 2.062768 3.605285 3.624021 23 H 5.661211 2.075698 2.074765 4.887354 4.899282 21 22 23 21 C 0.000000 22 H 1.093507 0.000000 23 H 1.104579 1.806811 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754782 -0.694259 -0.884391 2 6 0 -1.091827 -1.364641 0.294338 3 6 0 -1.114913 1.367949 0.278960 4 6 0 0.758287 0.689117 -0.893126 5 1 0 0.453824 -1.349881 -1.690320 6 1 0 0.448642 1.342457 -1.696980 7 6 0 -0.810541 -0.695025 1.471710 8 6 0 -0.820797 0.716319 1.461880 9 1 0 -0.980168 2.446995 0.222326 10 1 0 -0.948445 -2.443354 0.253828 11 6 0 -2.083792 0.767243 -0.717629 12 1 0 -3.092478 1.128773 -0.474250 13 1 0 -1.874836 1.149361 -1.726018 14 6 0 -2.080729 -0.790297 -0.699529 15 1 0 -3.082551 -1.150461 -0.428165 16 1 0 -1.887992 -1.194202 -1.702454 17 8 0 1.794393 1.145288 -0.084637 18 8 0 1.801211 -1.142879 -0.079962 19 1 0 -0.365082 -1.225946 2.309179 20 1 0 -0.382769 1.264680 2.292096 21 6 0 2.588509 0.003521 0.206943 22 1 0 2.858054 0.008034 1.266699 23 1 0 3.495098 0.004717 -0.424080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534554 0.9985984 0.9270398 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 649.1028119326 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004726 -0.000184 -0.001894 Ang= 0.58 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=164758057. 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) = -500.490577982 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 -0.000464952 0.000053427 -0.000460720 2 6 0.000224465 -0.000082949 0.000204230 3 6 -0.000241075 -0.000120861 -0.000196955 4 6 0.000814644 0.000037278 0.000133617 5 1 0.000089058 0.000030615 0.000076126 6 1 -0.000059179 0.000044301 -0.000098559 7 6 -0.000075249 0.000076569 -0.000180464 8 6 0.000082962 0.000038306 0.000197679 9 1 0.000099063 -0.000020135 0.000063652 10 1 -0.000073571 -0.000015931 -0.000040699 11 6 0.000171833 0.000043085 -0.000013995 12 1 -0.000027920 -0.000010030 0.000007952 13 1 -0.000000037 0.000011778 0.000017422 14 6 -0.000206803 0.000043886 -0.000012261 15 1 0.000017220 -0.000001333 -0.000006749 16 1 -0.000006323 -0.000000996 -0.000011263 17 8 -0.000600625 0.000027275 0.000022167 18 8 0.000384499 -0.000031129 0.000105651 19 1 -0.000060017 -0.000011227 -0.000027978 20 1 0.000018445 -0.000006109 0.000001790 21 6 -0.000122133 -0.000124151 0.000217119 22 1 -0.000027504 0.000066439 0.000038197 23 1 0.000063202 -0.000048107 -0.000035959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814644 RMS 0.000177115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506359 RMS 0.000064364 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00006 0.00081 0.00279 0.00421 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02370 0.02528 0.02834 0.03216 0.03502 Eigenvalues --- 0.03608 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05189 0.05473 0.07200 0.07201 0.07503 Eigenvalues --- 0.07547 0.07937 0.08524 0.09187 0.09435 Eigenvalues --- 0.09535 0.10066 0.10656 0.10957 0.11803 Eigenvalues --- 0.11868 0.12628 0.14563 0.18598 0.18977 Eigenvalues --- 0.23111 0.25510 0.25739 0.25891 0.28657 Eigenvalues --- 0.29143 0.29885 0.30411 0.31511 0.31909 Eigenvalues --- 0.31952 0.32734 0.33957 0.35268 0.35271 Eigenvalues --- 0.35972 0.36063 0.37219 0.38792 0.39075 Eigenvalues --- 0.41530 0.41576 0.43839 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D21 1 0.56224 0.56114 0.17546 -0.17459 0.15397 D63 R2 D50 D26 D57 1 -0.15380 -0.12385 -0.11814 0.11730 0.11217 RFO step: Lambda0=2.090375890D-09 Lambda=-2.37625435D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01597387 RMS(Int)= 0.00016983 Iteration 2 RMS(Cart)= 0.00020437 RMS(Int)= 0.00005323 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32940 -0.00005 0.00000 0.02990 0.02989 4.35929 R2 2.61426 -0.00003 0.00000 -0.00003 -0.00003 2.61423 R3 2.04400 -0.00001 0.00000 -0.00078 -0.00078 2.04321 R4 2.63437 -0.00010 0.00000 -0.00335 -0.00334 2.63104 R5 2.61419 -0.00012 0.00000 -0.00267 -0.00269 2.61150 R6 2.05782 0.00000 0.00000 -0.00032 -0.00032 2.05750 R7 2.86315 -0.00008 0.00000 -0.00147 -0.00144 2.86171 R8 4.36828 -0.00001 0.00000 -0.03100 -0.03101 4.33727 R9 2.61194 0.00012 0.00000 0.00258 0.00255 2.61449 R10 2.05772 0.00000 0.00000 0.00031 0.00031 2.05803 R11 2.86140 0.00008 0.00000 0.00133 0.00136 2.86276 R12 2.04310 0.00003 0.00000 0.00081 0.00081 2.04392 R13 2.62887 0.00051 0.00000 0.00602 0.00603 2.63489 R14 2.66719 0.00002 0.00000 0.00014 0.00009 2.66727 R15 2.05422 0.00000 0.00000 0.00021 0.00021 2.05442 R16 2.05436 0.00000 0.00000 -0.00026 -0.00026 2.05410 R17 2.07645 -0.00002 0.00000 -0.00054 -0.00054 2.07591 R18 2.07571 -0.00002 0.00000 0.00037 0.00037 2.07608 R19 2.94353 0.00003 0.00000 -0.00004 0.00004 2.94357 R20 2.07612 0.00001 0.00000 0.00054 0.00054 2.07666 R21 2.07539 0.00001 0.00000 -0.00046 -0.00046 2.07493 R22 2.68532 -0.00006 0.00000 -0.00228 -0.00230 2.68302 R23 2.68340 0.00014 0.00000 0.00230 0.00228 2.68568 R24 2.06643 0.00004 0.00000 0.00013 0.00013 2.06656 R25 2.08735 -0.00003 0.00000 -0.00010 -0.00010 2.08725 A1 1.87328 -0.00001 0.00000 -0.00827 -0.00834 1.86494 A2 1.55252 -0.00002 0.00000 -0.00712 -0.00702 1.54549 A3 1.78644 -0.00012 0.00000 -0.01107 -0.01104 1.77540 A4 2.21696 0.00004 0.00000 0.00709 0.00690 2.22386 A5 1.90027 0.00003 0.00000 0.00368 0.00364 1.90391 A6 2.03058 0.00001 0.00000 0.00357 0.00340 2.03398 A7 1.70354 0.00000 0.00000 -0.00534 -0.00530 1.69824 A8 1.73614 -0.00004 0.00000 -0.00499 -0.00498 1.73117 A9 1.64854 -0.00001 0.00000 0.00184 0.00177 1.65031 A10 2.07645 -0.00001 0.00000 0.00215 0.00210 2.07856 A11 2.10309 0.00004 0.00000 -0.00180 -0.00186 2.10123 A12 2.02311 0.00000 0.00000 0.00325 0.00333 2.02644 A13 1.69417 -0.00002 0.00000 0.00413 0.00417 1.69835 A14 1.73590 0.00007 0.00000 0.00560 0.00562 1.74152 A15 1.63914 -0.00001 0.00000 -0.00173 -0.00180 1.63734 A16 2.07758 0.00000 0.00000 -0.00222 -0.00226 2.07532 A17 2.10878 -0.00003 0.00000 0.00210 0.00204 2.11082 A18 2.02425 0.00002 0.00000 -0.00308 -0.00301 2.02124 A19 1.86335 0.00003 0.00000 0.00831 0.00824 1.87160 A20 2.22465 -0.00004 0.00000 -0.00594 -0.00613 2.21851 A21 1.90299 -0.00009 0.00000 -0.00436 -0.00437 1.89863 A22 1.53824 0.00005 0.00000 0.00832 0.00840 1.54665 A23 1.78499 0.00007 0.00000 0.00823 0.00827 1.79326 A24 2.03449 0.00007 0.00000 -0.00259 -0.00275 2.03175 A25 2.06760 0.00005 0.00000 0.00137 0.00132 2.06892 A26 2.09740 -0.00002 0.00000 0.00045 0.00047 2.09787 A27 2.09062 -0.00003 0.00000 -0.00057 -0.00056 2.09006 A28 2.07024 -0.00004 0.00000 -0.00135 -0.00141 2.06883 A29 2.09615 0.00001 0.00000 -0.00077 -0.00076 2.09539 A30 2.08995 0.00003 0.00000 0.00042 0.00043 2.09038 A31 1.88712 0.00000 0.00000 0.00283 0.00289 1.89001 A32 1.92249 0.00000 0.00000 -0.00262 -0.00256 1.91993 A33 1.96902 -0.00003 0.00000 -0.00099 -0.00117 1.96785 A34 1.83746 0.00000 0.00000 -0.00036 -0.00038 1.83707 A35 1.90522 0.00002 0.00000 0.00138 0.00143 1.90665 A36 1.93708 0.00001 0.00000 -0.00006 -0.00001 1.93707 A37 1.96921 0.00003 0.00000 0.00076 0.00057 1.96978 A38 1.88481 -0.00001 0.00000 -0.00276 -0.00271 1.88210 A39 1.92312 0.00000 0.00000 0.00264 0.00270 1.92581 A40 1.90592 -0.00002 0.00000 -0.00117 -0.00112 1.90480 A41 1.93636 -0.00001 0.00000 0.00001 0.00006 1.93643 A42 1.83903 0.00001 0.00000 0.00036 0.00033 1.83936 A43 1.84626 0.00002 0.00000 0.00165 0.00165 1.84792 A44 1.84727 0.00014 0.00000 -0.00143 -0.00142 1.84585 A45 1.87274 -0.00008 0.00000 -0.00064 -0.00066 1.87208 A46 1.91059 0.00008 0.00000 0.00328 0.00329 1.91388 A47 1.91833 -0.00004 0.00000 -0.00087 -0.00087 1.91746 A48 1.91326 0.00003 0.00000 -0.00201 -0.00200 1.91126 A49 1.91825 -0.00001 0.00000 -0.00057 -0.00056 1.91769 A50 1.92979 0.00002 0.00000 0.00077 0.00077 1.93056 D1 -0.99071 0.00000 0.00000 0.01320 0.01312 -0.97760 D2 -3.10570 0.00002 0.00000 0.01371 0.01361 -3.09208 D3 1.13159 0.00003 0.00000 0.01081 0.01066 1.14224 D4 3.04633 -0.00003 0.00000 0.01022 0.01022 3.05655 D5 0.93135 -0.00001 0.00000 0.01073 0.01071 0.94207 D6 -1.11455 0.00000 0.00000 0.00783 0.00776 -1.10679 D7 1.00838 -0.00003 0.00000 0.00923 0.00925 1.01763 D8 -1.10660 0.00000 0.00000 0.00974 0.00974 -1.09685 D9 3.13068 0.00001 0.00000 0.00684 0.00679 3.13747 D10 -0.00657 -0.00002 0.00000 -0.01573 -0.01573 -0.02229 D11 -1.76647 -0.00009 0.00000 -0.03114 -0.03105 -1.79751 D12 1.90981 0.00003 0.00000 -0.00427 -0.00426 1.90555 D13 1.77720 -0.00004 0.00000 -0.02881 -0.02890 1.74830 D14 0.01730 -0.00011 0.00000 -0.04422 -0.04422 -0.02692 D15 -2.58961 0.00001 0.00000 -0.01735 -0.01744 -2.60704 D16 -1.92811 0.00011 0.00000 -0.00071 -0.00072 -1.92883 D17 2.59517 0.00004 0.00000 -0.01612 -0.01604 2.57914 D18 -0.01173 0.00016 0.00000 0.01075 0.01075 -0.00099 D19 -2.15814 -0.00004 0.00000 0.00278 0.00281 -2.15533 D20 -0.17889 -0.00010 0.00000 -0.01028 -0.01030 -0.18919 D21 2.46655 0.00004 0.00000 0.01572 0.01569 2.48224 D22 1.15319 0.00005 0.00000 0.00511 0.00508 1.15827 D23 -1.73783 0.00004 0.00000 -0.00040 -0.00043 -1.73826 D24 2.99088 -0.00001 0.00000 -0.00342 -0.00341 2.98747 D25 0.09986 -0.00002 0.00000 -0.00893 -0.00893 0.09093 D26 -0.58801 0.00005 0.00000 0.00666 0.00670 -0.58131 D27 2.80415 0.00004 0.00000 0.00115 0.00119 2.80533 D28 -1.20682 -0.00003 0.00000 0.02747 0.02747 -1.17935 D29 2.96820 -0.00002 0.00000 0.03035 0.03036 2.99856 D30 0.96804 -0.00002 0.00000 0.03007 0.03005 0.99810 D31 0.56529 -0.00003 0.00000 0.02196 0.02196 0.58724 D32 -1.54288 -0.00002 0.00000 0.02484 0.02485 -1.51803 D33 2.74015 -0.00002 0.00000 0.02455 0.02454 2.76469 D34 -3.00087 0.00002 0.00000 0.03153 0.03154 -2.96933 D35 1.17415 0.00004 0.00000 0.03441 0.03443 1.20858 D36 -0.82600 0.00004 0.00000 0.03413 0.03412 -0.79188 D37 1.00202 -0.00001 0.00000 0.01361 0.01368 1.01570 D38 -3.03425 -0.00003 0.00000 0.01195 0.01196 -3.02230 D39 -0.99571 0.00006 0.00000 0.01178 0.01177 -0.98394 D40 3.11556 0.00000 0.00000 0.01378 0.01386 3.12942 D41 -0.92071 -0.00002 0.00000 0.01212 0.01214 -0.90857 D42 1.11783 0.00006 0.00000 0.01195 0.01195 1.12979 D43 -1.12270 0.00003 0.00000 0.01114 0.01128 -1.11142 D44 1.12421 0.00001 0.00000 0.00948 0.00956 1.13377 D45 -3.12043 0.00009 0.00000 0.00931 0.00937 -3.11106 D46 -1.15116 0.00006 0.00000 0.00454 0.00456 -1.14659 D47 1.74300 0.00003 0.00000 -0.00310 -0.00307 1.73993 D48 -2.98318 -0.00001 0.00000 -0.00395 -0.00395 -2.98713 D49 -0.08902 -0.00004 0.00000 -0.01159 -0.01159 -0.10061 D50 0.57439 0.00002 0.00000 0.00553 0.00549 0.57988 D51 -2.81464 -0.00001 0.00000 -0.00211 -0.00215 -2.81679 D52 -2.95421 -0.00003 0.00000 0.03019 0.03018 -2.92403 D53 -0.95497 -0.00003 0.00000 0.02995 0.02996 -0.92501 D54 1.22022 -0.00005 0.00000 0.02715 0.02714 1.24736 D55 1.57263 0.00001 0.00000 0.02601 0.02600 1.59863 D56 -2.71132 0.00001 0.00000 0.02577 0.02579 -2.68553 D57 -0.53613 -0.00001 0.00000 0.02297 0.02296 -0.51317 D58 -1.16506 0.00004 0.00000 0.03506 0.03504 -1.13002 D59 0.83418 0.00004 0.00000 0.03483 0.03483 0.86901 D60 3.00937 0.00003 0.00000 0.03202 0.03201 3.04138 D61 0.19721 -0.00014 0.00000 -0.00619 -0.00616 0.19105 D62 2.16567 -0.00011 0.00000 0.00533 0.00529 2.17096 D63 -2.47512 0.00000 0.00000 0.01847 0.01849 -2.45663 D64 0.00329 -0.00006 0.00000 -0.02008 -0.02008 -0.01679 D65 -2.89177 -0.00002 0.00000 -0.01229 -0.01229 -2.90406 D66 2.89532 -0.00004 0.00000 -0.01444 -0.01444 2.88088 D67 0.00026 -0.00001 0.00000 -0.00665 -0.00665 -0.00640 D68 -0.01727 0.00003 0.00000 -0.03356 -0.03356 -0.05083 D69 2.07881 0.00002 0.00000 -0.03736 -0.03738 2.04143 D70 -2.18488 0.00001 0.00000 -0.03762 -0.03760 -2.22248 D71 -2.11567 0.00003 0.00000 -0.03745 -0.03743 -2.15311 D72 -0.01960 0.00002 0.00000 -0.04125 -0.04125 -0.06085 D73 1.99990 0.00001 0.00000 -0.04150 -0.04148 1.95843 D74 2.14992 0.00001 0.00000 -0.03780 -0.03781 2.11211 D75 -2.03719 0.00000 0.00000 -0.04160 -0.04163 -2.07881 D76 -0.01769 -0.00001 0.00000 -0.04185 -0.04185 -0.05954 D77 -0.30637 0.00011 0.00000 -0.00031 -0.00031 -0.30668 D78 -2.38142 0.00008 0.00000 0.00065 0.00065 -2.38077 D79 1.77898 0.00002 0.00000 -0.00186 -0.00186 1.77711 D80 0.29942 0.00002 0.00000 0.00633 0.00633 0.30574 D81 2.37275 0.00008 0.00000 0.00878 0.00878 2.38152 D82 -1.78598 0.00012 0.00000 0.00808 0.00808 -1.77790 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.073028 0.001800 NO RMS Displacement 0.015973 0.001200 NO Predicted change in Energy=-1.236910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544512 0.582287 0.073543 2 6 0 -0.726667 1.272825 1.314552 3 6 0 -0.712828 -1.459851 1.313605 4 6 0 -2.544804 -0.800887 0.098077 5 1 0 -2.206998 1.225080 -0.727668 6 1 0 -2.227550 -1.467674 -0.692233 7 6 0 -1.050573 0.611095 2.483727 8 6 0 -1.033470 -0.800259 2.486756 9 1 0 -0.838267 -2.540625 1.266130 10 1 0 -0.875880 2.349802 1.257033 11 6 0 0.277589 -0.867103 0.332452 12 1 0 1.278106 -1.246589 0.580878 13 1 0 0.070938 -1.238322 -0.680686 14 6 0 0.297033 0.690148 0.362827 15 1 0 1.290148 1.031790 0.686295 16 1 0 0.160434 1.104196 -0.644904 17 8 0 -3.609611 -1.235711 0.886277 18 8 0 -3.606409 1.051477 0.842108 19 1 0 -1.526771 1.146614 3.301259 20 1 0 -1.491188 -1.343790 3.309314 21 6 0 -4.407483 -0.086751 1.129394 22 1 0 -4.710043 -0.064587 2.180048 23 1 0 -5.293359 -0.098629 0.469802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306838 0.000000 3 C 3.010506 2.732711 0.000000 4 C 1.383392 3.014252 2.295186 0.000000 5 H 1.081221 2.522761 3.688929 2.213710 0.000000 6 H 2.211158 3.713511 2.513529 1.081594 2.693066 7 C 2.835783 1.381945 2.402515 3.149245 3.468048 8 C 3.165167 2.401222 1.383531 2.826645 3.976392 9 H 3.753147 3.815390 1.089064 2.702462 4.475399 10 H 2.703533 1.088785 3.813560 3.749044 2.641196 11 C 3.183084 2.559754 1.514905 2.832882 3.416762 12 H 4.267855 3.302248 2.132180 3.878968 4.468489 13 H 3.274761 3.304997 2.154196 2.764042 3.355525 14 C 2.858268 1.514350 2.558572 3.220142 2.783074 15 H 3.909237 2.126112 3.257869 4.290870 3.777127 16 H 2.846979 2.157511 3.342556 3.391117 2.371961 17 O 2.258338 3.845456 2.936698 1.394326 3.260006 18 O 1.392284 2.926620 3.860296 2.260937 2.110139 19 H 3.431094 2.145483 3.377415 3.884524 4.086700 20 H 3.910176 3.377905 2.145267 3.422995 4.838255 21 C 2.243456 3.928248 3.945859 2.245701 3.164129 22 H 3.089553 4.290109 4.321483 3.092734 4.047628 23 H 2.859515 4.842433 4.852441 2.861101 3.565357 6 7 8 9 10 6 H 0.000000 7 C 3.974076 0.000000 8 C 3.460815 1.411461 0.000000 9 H 2.629927 3.385403 2.134691 0.000000 10 H 4.494415 2.135040 3.385253 4.890580 0.000000 11 C 2.772433 2.928663 2.522771 2.217559 3.540313 12 H 3.736217 3.534766 3.029021 2.573545 4.246277 13 H 2.309930 3.832967 3.382944 2.512516 4.186389 14 C 3.484661 2.514062 2.915926 3.541575 2.220311 15 H 4.530106 2.981061 3.463707 4.198632 2.598956 16 H 3.509875 3.390873 3.854822 4.234876 2.498568 17 O 2.110828 3.537119 3.063928 3.086654 4.524008 18 O 3.256006 3.069388 3.571247 4.554733 3.051819 19 H 4.824269 1.087153 2.167273 4.267495 2.459711 20 H 4.070621 2.167328 1.086983 2.456282 4.270021 21 C 3.158699 3.686468 3.706141 4.333531 4.292470 22 H 4.047398 3.733696 3.761977 4.685794 4.624072 23 H 3.552998 4.749824 4.765190 5.142502 5.111621 11 12 13 14 15 11 C 0.000000 12 H 1.098526 0.000000 13 H 1.098616 1.746101 0.000000 14 C 1.557668 2.181972 2.204322 0.000000 15 H 2.180888 2.280848 2.916937 1.098922 0.000000 16 H 2.203400 2.877139 2.344500 1.098006 1.747452 17 O 3.943719 4.897261 4.000227 4.386889 5.402703 18 O 4.361896 5.404427 4.591836 3.949319 4.899075 19 H 4.015543 4.582055 4.908816 3.488410 3.845290 20 H 3.495355 3.888804 4.286194 4.002052 4.501049 21 C 4.816011 5.828552 4.965758 4.829458 5.823270 22 H 5.379045 6.309708 5.693789 5.379845 6.279780 23 H 5.625378 6.671904 5.603410 5.646777 6.683359 16 17 18 19 20 16 H 0.000000 17 O 4.693924 0.000000 18 O 4.050073 2.287616 0.000000 19 H 4.291930 3.980682 3.222012 0.000000 20 H 4.935213 3.220327 4.037148 2.490671 0.000000 21 C 5.043050 1.419793 1.421202 3.812700 3.851879 22 H 5.750475 2.063087 2.062448 3.585714 3.643163 23 H 5.695017 2.073985 2.075369 4.873906 4.906094 21 22 23 21 C 0.000000 22 H 1.093576 0.000000 23 H 1.104527 1.807307 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755782 -0.683737 -0.896912 2 6 0 -1.096328 -1.365257 0.297543 3 6 0 -1.109786 1.367337 0.276076 4 6 0 0.755561 0.699581 -0.882570 5 1 0 0.440849 -1.332442 -1.702540 6 1 0 0.460740 1.360502 -1.686379 7 6 0 -0.805342 -0.694905 1.470457 8 6 0 -0.822343 0.716431 1.462607 9 1 0 -0.982924 2.447742 0.224187 10 1 0 -0.945695 -2.442616 0.252178 11 6 0 -2.072298 0.767297 -0.728145 12 1 0 -3.079357 1.148524 -0.510753 13 1 0 -1.837192 1.131059 -1.737779 14 6 0 -2.092787 -0.789689 -0.686858 15 1 0 -3.094649 -1.129017 -0.388935 16 1 0 -1.927958 -1.211139 -1.687272 17 8 0 1.797839 1.140285 -0.067964 18 8 0 1.795588 -1.147166 -0.095355 19 1 0 -0.352389 -1.224348 2.304979 20 1 0 -0.387867 1.266045 2.293684 21 6 0 2.588412 -0.006789 0.205950 22 1 0 2.861307 -0.021188 1.264831 23 1 0 3.492487 0.000300 -0.428540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538768 0.9990672 0.9274792 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 649.1611462707 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001092 -0.000240 0.001121 Ang= -0.18 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=164758057. 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) = -500.490551669 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.000733135 0.000035301 0.000442437 2 6 -0.000082138 0.000114011 -0.000382722 3 6 0.000148785 0.000027221 0.000392216 4 6 -0.001214771 0.000003790 -0.000107325 5 1 -0.000202403 -0.000050206 -0.000117128 6 1 0.000177193 -0.000052752 0.000139783 7 6 -0.000096767 -0.000119073 0.000421643 8 6 0.000038089 -0.000104092 -0.000439666 9 1 -0.000166472 0.000038324 -0.000085072 10 1 0.000147647 0.000040333 0.000079450 11 6 -0.000190554 0.000105158 -0.000031186 12 1 0.000025805 0.000052844 0.000154710 13 1 0.000131349 0.000000163 -0.000008829 14 6 0.000223919 -0.000063087 0.000032834 15 1 0.000007386 0.000002783 -0.000136862 16 1 -0.000133127 -0.000024827 -0.000022554 17 8 0.000720858 -0.000165220 -0.000080692 18 8 -0.000453237 -0.000116999 -0.000083741 19 1 0.000012448 -0.000022253 -0.000015656 20 1 0.000021179 -0.000024571 0.000035898 21 6 0.000165764 0.000338262 -0.000212510 22 1 0.000049041 -0.000132076 -0.000025682 23 1 -0.000063127 0.000116966 0.000050651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214771 RMS 0.000250944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602641 RMS 0.000087876 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 --- -0.03893 -0.00006 0.00073 0.00326 0.00471 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02376 0.02529 0.02834 0.03217 0.03518 Eigenvalues --- 0.03612 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05189 0.05473 0.07200 0.07202 0.07503 Eigenvalues --- 0.07547 0.07937 0.08524 0.09186 0.09447 Eigenvalues --- 0.09537 0.10065 0.10656 0.10962 0.11802 Eigenvalues --- 0.11867 0.12631 0.14564 0.18592 0.18977 Eigenvalues --- 0.23105 0.25509 0.25732 0.25886 0.28654 Eigenvalues --- 0.29156 0.29884 0.30411 0.31510 0.31909 Eigenvalues --- 0.31949 0.32734 0.33957 0.35268 0.35271 Eigenvalues --- 0.35973 0.36063 0.37226 0.38792 0.39077 Eigenvalues --- 0.41547 0.41572 0.43839 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D63 1 -0.56202 -0.56123 0.17541 -0.17486 0.15367 D21 R2 D50 D26 D57 1 -0.15341 0.12383 0.11835 -0.11714 -0.11257 RFO step: Lambda0=4.081849163D-08 Lambda=-1.33999981D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08955854 RMS(Int)= 0.01094710 Iteration 2 RMS(Cart)= 0.01036154 RMS(Int)= 0.00146089 Iteration 3 RMS(Cart)= 0.00012379 RMS(Int)= 0.00145598 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35929 0.00002 0.00000 0.10845 0.10836 4.46766 R2 2.61423 0.00004 0.00000 -0.00097 -0.00229 2.61194 R3 2.04321 -0.00001 0.00000 -0.00209 -0.00209 2.04112 R4 2.63104 0.00009 0.00000 -0.01798 -0.01781 2.61322 R5 2.61150 0.00034 0.00000 -0.00495 -0.00444 2.60706 R6 2.05750 0.00002 0.00000 0.00021 0.00021 2.05771 R7 2.86171 0.00005 0.00000 -0.00241 -0.00259 2.85912 R8 4.33727 0.00006 0.00000 -0.09102 -0.09125 4.24603 R9 2.61449 -0.00032 0.00000 0.00486 0.00527 2.61977 R10 2.05803 -0.00001 0.00000 -0.00021 -0.00021 2.05782 R11 2.86276 0.00001 0.00000 0.00208 0.00193 2.86469 R12 2.04392 -0.00002 0.00000 0.00109 0.00109 2.04501 R13 2.63489 -0.00060 0.00000 0.01063 0.00993 2.64482 R14 2.66727 0.00001 0.00000 0.00007 0.00104 2.66832 R15 2.05442 -0.00003 0.00000 0.00079 0.00079 2.05521 R16 2.05410 0.00003 0.00000 -0.00020 -0.00020 2.05390 R17 2.07591 0.00004 0.00000 -0.00032 -0.00032 2.07559 R18 2.07608 -0.00002 0.00000 -0.00177 -0.00177 2.07432 R19 2.94357 -0.00011 0.00000 0.00115 0.00072 2.94429 R20 2.07666 -0.00003 0.00000 0.00024 0.00024 2.07690 R21 2.07493 0.00003 0.00000 0.00189 0.00189 2.07682 R22 2.68302 0.00017 0.00000 -0.00668 -0.00635 2.67667 R23 2.68568 -0.00027 0.00000 0.01150 0.01246 2.69815 R24 2.06656 -0.00004 0.00000 0.00201 0.00201 2.06857 R25 2.08725 0.00002 0.00000 -0.00229 -0.00229 2.08497 A1 1.86494 0.00004 0.00000 -0.02583 -0.02890 1.83604 A2 1.54549 0.00004 0.00000 -0.04995 -0.04849 1.49700 A3 1.77540 0.00009 0.00000 0.03657 0.03888 1.81428 A4 2.22386 -0.00003 0.00000 0.01386 0.01242 2.23628 A5 1.90391 -0.00006 0.00000 0.00889 0.00836 1.91227 A6 2.03398 0.00001 0.00000 0.00124 0.00186 2.03584 A7 1.69824 -0.00005 0.00000 -0.02413 -0.02322 1.67503 A8 1.73117 0.00006 0.00000 0.01591 0.01645 1.74762 A9 1.65031 0.00004 0.00000 -0.04484 -0.04572 1.60459 A10 2.07856 0.00002 0.00000 0.00057 0.00078 2.07933 A11 2.10123 -0.00002 0.00000 0.02679 0.02365 2.12488 A12 2.02644 -0.00001 0.00000 -0.00504 -0.00375 2.02268 A13 1.69835 0.00002 0.00000 0.03551 0.03631 1.73466 A14 1.74152 -0.00007 0.00000 -0.01937 -0.01878 1.72274 A15 1.63734 0.00002 0.00000 0.03913 0.03843 1.67577 A16 2.07532 0.00000 0.00000 0.00015 0.00027 2.07559 A17 2.11082 -0.00001 0.00000 -0.02578 -0.02896 2.08187 A18 2.02124 0.00002 0.00000 0.00221 0.00344 2.02468 A19 1.87160 -0.00006 0.00000 0.02709 0.02447 1.89606 A20 2.21851 0.00001 0.00000 -0.01705 -0.01812 2.20039 A21 1.89863 0.00015 0.00000 -0.00060 -0.00206 1.89657 A22 1.54665 -0.00003 0.00000 0.04264 0.04386 1.59051 A23 1.79326 -0.00011 0.00000 -0.01059 -0.00837 1.78489 A24 2.03175 -0.00006 0.00000 -0.01782 -0.01766 2.01409 A25 2.06892 -0.00011 0.00000 0.00891 0.00749 2.07641 A26 2.09787 0.00006 0.00000 -0.00698 -0.00629 2.09158 A27 2.09006 0.00004 0.00000 -0.00133 -0.00059 2.08947 A28 2.06883 0.00010 0.00000 -0.00811 -0.00963 2.05920 A29 2.09539 -0.00005 0.00000 0.00698 0.00771 2.10310 A30 2.09038 -0.00004 0.00000 0.00180 0.00258 2.09296 A31 1.89001 -0.00005 0.00000 -0.01367 -0.01155 1.87846 A32 1.91993 0.00000 0.00000 0.00693 0.00952 1.92945 A33 1.96785 0.00011 0.00000 0.00367 -0.00395 1.96391 A34 1.83707 0.00003 0.00000 0.00678 0.00564 1.84272 A35 1.90665 -0.00004 0.00000 -0.00125 0.00113 1.90778 A36 1.93707 -0.00006 0.00000 -0.00267 -0.00058 1.93649 A37 1.96978 -0.00008 0.00000 0.00237 -0.00491 1.96487 A38 1.88210 0.00006 0.00000 0.01122 0.01346 1.89556 A39 1.92581 0.00001 0.00000 -0.00867 -0.00638 1.91943 A40 1.90480 0.00000 0.00000 -0.00016 0.00230 1.90710 A41 1.93643 0.00003 0.00000 0.00208 0.00393 1.94036 A42 1.83936 -0.00001 0.00000 -0.00709 -0.00819 1.83117 A43 1.84792 -0.00009 0.00000 0.01768 0.01259 1.86051 A44 1.84585 -0.00012 0.00000 0.01136 0.00837 1.85422 A45 1.87208 0.00011 0.00000 0.00834 0.00611 1.87819 A46 1.91388 -0.00015 0.00000 0.00949 0.00993 1.92381 A47 1.91746 0.00010 0.00000 -0.00287 -0.00221 1.91524 A48 1.91126 0.00002 0.00000 -0.00939 -0.00910 1.90216 A49 1.91769 -0.00006 0.00000 -0.00096 -0.00019 1.91750 A50 1.93056 -0.00002 0.00000 -0.00422 -0.00427 1.92628 D1 -0.97760 0.00002 0.00000 -0.09112 -0.09003 -1.06763 D2 -3.09208 -0.00001 0.00000 -0.08922 -0.08853 3.10258 D3 1.14224 -0.00001 0.00000 -0.07679 -0.07709 1.06516 D4 3.05655 0.00002 0.00000 -0.08202 -0.08242 2.97413 D5 0.94207 0.00000 0.00000 -0.08013 -0.08091 0.86115 D6 -1.10679 0.00000 0.00000 -0.06769 -0.06947 -1.17627 D7 1.01763 0.00000 0.00000 -0.07511 -0.07546 0.94217 D8 -1.09685 -0.00002 0.00000 -0.07322 -0.07395 -1.17080 D9 3.13747 -0.00003 0.00000 -0.06078 -0.06251 3.07496 D10 -0.02229 0.00003 0.00000 0.10848 0.10821 0.08592 D11 -1.79751 0.00012 0.00000 0.03672 0.03777 -1.75974 D12 1.90555 -0.00006 0.00000 0.10899 0.10937 2.01492 D13 1.74830 0.00010 0.00000 0.02615 0.02477 1.77307 D14 -0.02692 0.00019 0.00000 -0.04561 -0.04567 -0.07259 D15 -2.60704 0.00002 0.00000 0.02665 0.02593 -2.58111 D16 -1.92883 -0.00006 0.00000 0.07482 0.07389 -1.85494 D17 2.57914 0.00002 0.00000 0.00306 0.00345 2.58258 D18 -0.00099 -0.00015 0.00000 0.07532 0.07505 0.07406 D19 -2.15533 0.00003 0.00000 0.02557 0.02751 -2.12781 D20 -0.18919 0.00010 0.00000 0.01679 0.01651 -0.17268 D21 2.48224 -0.00006 0.00000 0.06355 0.06268 2.54493 D22 1.15827 -0.00001 0.00000 -0.02753 -0.02846 1.12981 D23 -1.73826 -0.00001 0.00000 -0.03012 -0.03119 -1.76945 D24 2.98747 0.00003 0.00000 -0.02334 -0.02301 2.96446 D25 0.09093 0.00003 0.00000 -0.02592 -0.02574 0.06519 D26 -0.58131 -0.00002 0.00000 0.03418 0.03546 -0.54585 D27 2.80533 -0.00001 0.00000 0.03160 0.03273 2.83807 D28 -1.17935 0.00002 0.00000 -0.12320 -0.12173 -1.30109 D29 2.99856 0.00002 0.00000 -0.13211 -0.13073 2.86783 D30 0.99810 0.00000 0.00000 -0.12537 -0.12506 0.87303 D31 0.58724 -0.00003 0.00000 -0.17381 -0.17370 0.41354 D32 -1.51803 -0.00002 0.00000 -0.18272 -0.18270 -1.70073 D33 2.76469 -0.00004 0.00000 -0.17598 -0.17703 2.58766 D34 -2.96933 -0.00007 0.00000 -0.11691 -0.11622 -3.08555 D35 1.20858 -0.00006 0.00000 -0.12582 -0.12522 1.08336 D36 -0.79188 -0.00008 0.00000 -0.11908 -0.11955 -0.91143 D37 1.01570 0.00004 0.00000 -0.09567 -0.09654 0.91916 D38 -3.02230 0.00003 0.00000 -0.09191 -0.09174 -3.11403 D39 -0.98394 -0.00006 0.00000 -0.10088 -0.10001 -1.08395 D40 3.12942 0.00003 0.00000 -0.09053 -0.09119 3.03823 D41 -0.90857 0.00001 0.00000 -0.08677 -0.08638 -0.99495 D42 1.12979 -0.00007 0.00000 -0.09574 -0.09466 1.03513 D43 -1.11142 0.00004 0.00000 -0.08251 -0.08230 -1.19372 D44 1.13377 0.00003 0.00000 -0.07875 -0.07749 1.05627 D45 -3.11106 -0.00006 0.00000 -0.08772 -0.08577 3.08636 D46 -1.14659 -0.00006 0.00000 -0.02207 -0.02099 -1.16758 D47 1.73993 -0.00002 0.00000 -0.01891 -0.01774 1.72219 D48 -2.98713 0.00002 0.00000 -0.02091 -0.02115 -3.00828 D49 -0.10061 0.00006 0.00000 -0.01774 -0.01790 -0.11851 D50 0.57988 -0.00002 0.00000 0.04087 0.03950 0.61938 D51 -2.81679 0.00001 0.00000 0.04404 0.04275 -2.77403 D52 -2.92403 -0.00001 0.00000 -0.12603 -0.12748 -3.05152 D53 -0.92501 0.00000 0.00000 -0.12183 -0.12218 -1.04719 D54 1.24736 0.00000 0.00000 -0.11740 -0.11860 1.12876 D55 1.59863 -0.00004 0.00000 -0.18760 -0.18749 1.41113 D56 -2.68553 -0.00003 0.00000 -0.18341 -0.18219 -2.86772 D57 -0.51317 -0.00003 0.00000 -0.17897 -0.17860 -0.69177 D58 -1.13002 -0.00008 0.00000 -0.12744 -0.12812 -1.25814 D59 0.86901 -0.00007 0.00000 -0.12324 -0.12282 0.74619 D60 3.04138 -0.00006 0.00000 -0.11880 -0.11923 2.92214 D61 0.19105 0.00011 0.00000 -0.13422 -0.13417 0.05688 D62 2.17096 0.00006 0.00000 -0.10888 -0.11134 2.05962 D63 -2.45663 -0.00006 0.00000 -0.07018 -0.07024 -2.52687 D64 -0.01679 0.00002 0.00000 0.02954 0.02947 0.01269 D65 -2.90406 -0.00001 0.00000 0.02559 0.02546 -2.87860 D66 2.88088 0.00002 0.00000 0.03129 0.03137 2.91225 D67 -0.00640 -0.00002 0.00000 0.02734 0.02736 0.02096 D68 -0.05083 0.00001 0.00000 0.22756 0.22722 0.17639 D69 2.04143 0.00004 0.00000 0.24312 0.24263 2.28406 D70 -2.22248 0.00004 0.00000 0.23561 0.23629 -1.98619 D71 -2.15311 0.00003 0.00000 0.24333 0.24355 -1.90955 D72 -0.06085 0.00006 0.00000 0.25889 0.25896 0.19811 D73 1.95843 0.00006 0.00000 0.25138 0.25263 2.21105 D74 2.11211 0.00005 0.00000 0.23736 0.23636 2.34847 D75 -2.07881 0.00008 0.00000 0.25292 0.25176 -1.82705 D76 -0.05954 0.00008 0.00000 0.24541 0.24543 0.18589 D77 -0.30668 -0.00009 0.00000 0.14534 0.14483 -0.16185 D78 -2.38077 -0.00009 0.00000 0.14652 0.14664 -2.23413 D79 1.77711 -0.00004 0.00000 0.14749 0.14696 1.92408 D80 0.30574 -0.00002 0.00000 -0.10033 -0.10007 0.20568 D81 2.38152 -0.00013 0.00000 -0.08936 -0.08972 2.29180 D82 -1.77790 -0.00017 0.00000 -0.10125 -0.10091 -1.87881 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.432094 0.001800 NO RMS Displacement 0.094227 0.001200 NO Predicted change in Energy=-1.517998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569146 0.629896 0.085999 2 6 0 -0.665924 1.284703 1.326294 3 6 0 -0.788533 -1.443223 1.300687 4 6 0 -2.513139 -0.750318 0.038078 5 1 0 -2.229823 1.337295 -0.656355 6 1 0 -2.168348 -1.345429 -0.797420 7 6 0 -1.018485 0.628361 2.487415 8 6 0 -1.091959 -0.781722 2.480619 9 1 0 -0.960399 -2.516789 1.239600 10 1 0 -0.768654 2.367633 1.277304 11 6 0 0.299197 -0.891912 0.400170 12 1 0 1.265679 -1.215521 0.809533 13 1 0 0.236819 -1.341725 -0.599171 14 6 0 0.271128 0.663489 0.313804 15 1 0 1.283544 1.054667 0.486732 16 1 0 0.006802 1.000163 -0.698421 17 8 0 -3.614586 -1.267581 0.729508 18 8 0 -3.633601 1.023011 0.876373 19 1 0 -1.449951 1.186734 3.314983 20 1 0 -1.595595 -1.302220 3.291012 21 6 0 -4.392507 -0.157327 1.139943 22 1 0 -4.598715 -0.215822 2.213393 23 1 0 -5.335970 -0.131828 0.568509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.364182 0.000000 3 C 2.990630 2.730800 0.000000 4 C 1.382181 3.035295 2.246901 0.000000 5 H 1.080113 2.525756 3.693049 2.218251 0.000000 6 H 2.200677 3.699329 2.513067 1.082172 2.687134 7 C 2.858557 1.379597 2.398470 3.183394 3.442850 8 C 3.147849 2.405013 1.386322 2.826083 3.952920 9 H 3.717592 3.813866 1.088951 2.641037 4.478845 10 H 2.771409 1.088894 3.810979 3.781604 2.633562 11 C 3.262207 2.554764 1.515926 2.839084 3.532924 12 H 4.316822 3.201446 2.124352 3.884717 4.569927 13 H 3.497169 3.379421 2.161275 2.884115 3.642079 14 C 2.849593 1.512980 2.556375 3.134807 2.765859 15 H 3.896696 2.134995 3.345964 4.227773 3.705438 16 H 2.718073 2.152439 3.255630 3.155427 2.262281 17 O 2.259971 3.945240 2.888541 1.399579 3.259381 18 O 1.382857 3.012975 3.789031 2.258953 2.102053 19 H 3.462514 2.139902 3.378096 3.952296 4.049987 20 H 3.866908 3.378842 2.152353 3.424625 4.790719 21 C 2.248369 4.000200 3.829882 2.257824 3.183989 22 H 3.059443 4.301787 4.105731 3.060606 4.032280 23 H 2.910043 4.938636 4.789052 2.938071 3.647844 6 7 8 9 10 6 H 0.000000 7 C 4.001022 0.000000 8 C 3.495986 1.412012 0.000000 9 H 2.642097 3.384137 2.137263 0.000000 10 H 4.477773 2.133507 3.386876 4.888329 0.000000 11 C 2.780051 2.898984 2.505139 2.220687 3.540382 12 H 3.793642 3.381213 2.922185 2.614131 4.146843 13 H 2.413327 3.870923 3.400641 2.489013 4.276852 14 C 3.349868 2.527631 2.939681 3.533825 2.216660 15 H 4.396029 3.079579 3.604292 4.284552 2.561327 16 H 3.200450 3.367344 3.806401 4.130418 2.524835 17 O 2.104560 3.663956 3.109035 2.977486 4.649107 18 O 3.249316 3.096778 3.505796 4.450632 3.190090 19 H 4.882602 1.087571 2.167750 4.273518 2.451698 20 H 4.128582 2.169324 1.086878 2.467173 4.266927 21 C 3.179913 3.717124 3.616753 4.166097 4.418892 22 H 4.030842 3.688601 3.562162 4.413623 4.713796 23 H 3.656831 4.785474 4.700017 5.028322 5.254529 11 12 13 14 15 11 C 0.000000 12 H 1.098357 0.000000 13 H 1.097682 1.748979 0.000000 14 C 1.558050 2.183015 2.203539 0.000000 15 H 2.183025 2.293092 2.831521 1.099050 0.000000 16 H 2.207339 2.961073 2.355249 1.099008 1.742880 17 O 3.945541 4.881199 4.074826 4.358969 5.426182 18 O 4.400068 5.386876 4.769628 3.961394 4.932660 19 H 3.984523 4.407126 4.955694 3.498995 3.935535 20 H 3.480741 3.788422 4.300329 4.026466 4.659220 21 C 4.806139 5.765763 5.085075 4.806843 5.840648 22 H 5.266348 6.112393 5.706187 5.300660 6.260708 23 H 5.688688 6.694345 5.820936 5.668946 6.725505 16 17 18 19 20 16 H 0.000000 17 O 4.505119 0.000000 18 O 3.966488 2.295374 0.000000 19 H 4.273681 4.170610 3.277491 0.000000 20 H 4.876907 3.261722 3.923091 2.493326 0.000000 21 C 4.906454 1.416434 1.427797 3.898196 3.709528 22 H 5.582837 2.068000 2.062468 3.618754 3.370498 23 H 5.606400 2.068579 2.080022 4.937901 4.772027 21 22 23 21 C 0.000000 22 H 1.094640 0.000000 23 H 1.103317 1.804506 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769727 -0.682422 -0.917447 2 6 0 -1.192444 -1.375365 0.204636 3 6 0 -1.013979 1.344678 0.368293 4 6 0 0.743432 0.698821 -0.873858 5 1 0 0.444914 -1.330701 -1.717994 6 1 0 0.442982 1.356154 -1.679301 7 6 0 -0.871483 -0.806326 1.419736 8 6 0 -0.769394 0.599022 1.511124 9 1 0 -0.818292 2.415749 0.386400 10 1 0 -1.109763 -2.454644 0.086273 11 6 0 -2.077289 0.879661 -0.606982 12 1 0 -3.052030 1.197013 -0.212577 13 1 0 -1.967602 1.393778 -1.570599 14 6 0 -2.077290 -0.666715 -0.797347 15 1 0 -3.103269 -1.045509 -0.688753 16 1 0 -1.781205 -0.940842 -1.819603 17 8 0 1.827773 1.143550 -0.108848 18 8 0 1.794968 -1.151576 -0.116777 19 1 0 -0.483395 -1.428450 2.222956 20 1 0 -0.286797 1.052586 2.372915 21 6 0 2.566854 -0.009038 0.253900 22 1 0 2.732907 -0.027167 1.335720 23 1 0 3.530818 -0.017660 -0.282764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9460973 0.9973183 0.9276818 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 648.8009479224 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= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999419 -0.032679 0.001434 0.009543 Ang= -3.91 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=164758057. 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) = -500.490173818 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 0.002792298 0.000965370 0.000103596 2 6 -0.000340645 0.000998593 -0.001300502 3 6 0.000386833 -0.000486096 0.001310583 4 6 -0.003183927 -0.000894188 -0.000970893 5 1 -0.000163481 -0.000046931 -0.000169567 6 1 0.000327261 -0.000199013 0.000355992 7 6 -0.000440982 -0.000758918 0.001506634 8 6 -0.000123640 0.000130251 -0.001360423 9 1 -0.000181861 0.000047313 0.000004081 10 1 0.000212127 0.000100017 0.000286265 11 6 -0.000638818 0.001103803 -0.000510022 12 1 0.000224446 0.000246698 0.000088475 13 1 -0.000195713 0.000359339 -0.000117930 14 6 0.000877922 -0.000842044 -0.000205039 15 1 0.000040606 -0.000433590 0.000284075 16 1 0.000119551 -0.000122465 -0.000208065 17 8 0.003038246 -0.000762839 0.000529840 18 8 -0.001960562 -0.001507138 0.000360381 19 1 -0.000065157 -0.000089018 -0.000100776 20 1 -0.000069888 -0.000020808 0.000060296 21 6 -0.000465944 0.002127605 0.000058210 22 1 -0.000081423 -0.000417848 -0.000018582 23 1 -0.000107249 0.000501908 0.000013369 ------------------------------------------------------------------- Cartesian Forces: Max 0.003183927 RMS 0.000905444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597378 RMS 0.000340197 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00063 0.00084 0.00327 0.00472 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02300 Eigenvalues --- 0.02378 0.02528 0.02833 0.03215 0.03522 Eigenvalues --- 0.03610 0.04078 0.04362 0.04641 0.05181 Eigenvalues --- 0.05184 0.05468 0.07189 0.07201 0.07503 Eigenvalues --- 0.07547 0.07939 0.08522 0.09170 0.09495 Eigenvalues --- 0.09536 0.10086 0.10656 0.10967 0.11799 Eigenvalues --- 0.11867 0.12652 0.14548 0.18531 0.18967 Eigenvalues --- 0.23305 0.25495 0.25819 0.25959 0.28619 Eigenvalues --- 0.29529 0.29891 0.30408 0.31507 0.31905 Eigenvalues --- 0.32016 0.32734 0.33956 0.35269 0.35272 Eigenvalues --- 0.35973 0.36063 0.37355 0.38793 0.39094 Eigenvalues --- 0.41540 0.41626 0.43828 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D63 1 -0.56399 -0.55920 0.17615 -0.17333 0.15534 D21 R2 D26 D50 D13 1 -0.15125 0.12402 -0.11876 0.11649 0.11521 RFO step: Lambda0=1.958400277D-08 Lambda=-5.79639313D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04225461 RMS(Int)= 0.00112308 Iteration 2 RMS(Cart)= 0.00145295 RMS(Int)= 0.00037361 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00037361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46766 -0.00012 0.00000 -0.08872 -0.08874 4.37892 R2 2.61194 0.00053 0.00000 0.00294 0.00277 2.61472 R3 2.04112 0.00003 0.00000 0.00179 0.00179 2.04291 R4 2.61322 0.00115 0.00000 0.01560 0.01578 2.62900 R5 2.60706 0.00126 0.00000 0.00583 0.00602 2.61308 R6 2.05771 0.00007 0.00000 0.00021 0.00021 2.05792 R7 2.85912 0.00066 0.00000 0.00354 0.00347 2.86259 R8 4.24603 -0.00018 0.00000 0.07597 0.07590 4.32193 R9 2.61977 -0.00083 0.00000 -0.00584 -0.00571 2.61405 R10 2.05782 -0.00002 0.00000 -0.00022 -0.00022 2.05760 R11 2.86469 0.00045 0.00000 -0.00149 -0.00156 2.86312 R12 2.04501 -0.00006 0.00000 -0.00130 -0.00130 2.04371 R13 2.64482 -0.00128 0.00000 -0.01134 -0.01154 2.63328 R14 2.66832 -0.00030 0.00000 -0.00177 -0.00144 2.66687 R15 2.05521 -0.00010 0.00000 -0.00081 -0.00081 2.05440 R16 2.05390 0.00009 0.00000 0.00044 0.00044 2.05434 R17 2.07559 0.00016 0.00000 0.00088 0.00088 2.07648 R18 2.07432 -0.00003 0.00000 0.00049 0.00049 2.07481 R19 2.94429 -0.00097 0.00000 -0.00210 -0.00227 2.94201 R20 2.07690 -0.00007 0.00000 -0.00071 -0.00071 2.07619 R21 2.07682 0.00013 0.00000 -0.00045 -0.00045 2.07637 R22 2.67667 0.00160 0.00000 0.00937 0.00925 2.68592 R23 2.69815 -0.00118 0.00000 -0.01360 -0.01343 2.68471 R24 2.06857 0.00002 0.00000 -0.00132 -0.00132 2.06725 R25 2.08497 0.00010 0.00000 0.00167 0.00167 2.08664 A1 1.83604 0.00015 0.00000 0.02615 0.02549 1.86153 A2 1.49700 0.00006 0.00000 0.03359 0.03396 1.53096 A3 1.81428 0.00022 0.00000 -0.01514 -0.01444 1.79984 A4 2.23628 0.00008 0.00000 -0.00903 -0.00996 2.22633 A5 1.91227 -0.00054 0.00000 -0.01007 -0.01046 1.90182 A6 2.03584 0.00030 0.00000 -0.00378 -0.00391 2.03193 A7 1.67503 -0.00034 0.00000 0.01461 0.01477 1.68980 A8 1.74762 0.00024 0.00000 -0.00351 -0.00339 1.74423 A9 1.60459 0.00016 0.00000 0.02434 0.02423 1.62882 A10 2.07933 -0.00001 0.00000 -0.00252 -0.00256 2.07677 A11 2.12488 -0.00021 0.00000 -0.01021 -0.01096 2.11392 A12 2.02268 0.00020 0.00000 -0.00012 -0.00009 2.02260 A13 1.73466 -0.00007 0.00000 -0.02637 -0.02625 1.70841 A14 1.72274 -0.00012 0.00000 0.00606 0.00618 1.72893 A15 1.67577 -0.00001 0.00000 -0.01820 -0.01813 1.65764 A16 2.07559 -0.00008 0.00000 0.00164 0.00158 2.07716 A17 2.08187 -0.00008 0.00000 0.01518 0.01431 2.09618 A18 2.02468 0.00025 0.00000 0.00160 0.00164 2.02633 A19 1.89606 -0.00020 0.00000 -0.02124 -0.02168 1.87439 A20 2.20039 0.00005 0.00000 0.01761 0.01678 2.21717 A21 1.89657 0.00036 0.00000 0.00744 0.00642 1.90299 A22 1.59051 -0.00005 0.00000 -0.03309 -0.03262 1.55789 A23 1.78489 -0.00049 0.00000 -0.00811 -0.00754 1.77736 A24 2.01409 0.00001 0.00000 0.01466 0.01413 2.02821 A25 2.07641 -0.00025 0.00000 -0.00503 -0.00523 2.07118 A26 2.09158 0.00016 0.00000 0.00283 0.00291 2.09449 A27 2.08947 0.00009 0.00000 0.00069 0.00078 2.09025 A28 2.05920 0.00040 0.00000 0.00791 0.00765 2.06685 A29 2.10310 -0.00020 0.00000 -0.00428 -0.00416 2.09894 A30 2.09296 -0.00018 0.00000 -0.00261 -0.00248 2.09048 A31 1.87846 -0.00012 0.00000 0.00219 0.00255 1.88101 A32 1.92945 0.00005 0.00000 -0.00274 -0.00229 1.92716 A33 1.96391 0.00051 0.00000 0.00658 0.00528 1.96919 A34 1.84272 0.00022 0.00000 -0.00129 -0.00150 1.84122 A35 1.90778 -0.00037 0.00000 -0.00437 -0.00393 1.90385 A36 1.93649 -0.00031 0.00000 -0.00085 -0.00052 1.93598 A37 1.96487 -0.00018 0.00000 0.00457 0.00331 1.96818 A38 1.89556 0.00022 0.00000 -0.00484 -0.00444 1.89113 A39 1.91943 0.00015 0.00000 0.00042 0.00081 1.92024 A40 1.90710 -0.00017 0.00000 -0.00217 -0.00173 1.90537 A41 1.94036 -0.00007 0.00000 -0.00353 -0.00320 1.93716 A42 1.83117 0.00007 0.00000 0.00548 0.00528 1.83645 A43 1.86051 0.00007 0.00000 -0.00707 -0.00890 1.85161 A44 1.85422 0.00033 0.00000 -0.00044 -0.00141 1.85281 A45 1.87819 -0.00022 0.00000 -0.00280 -0.00384 1.87436 A46 1.92381 -0.00028 0.00000 -0.01107 -0.01078 1.91304 A47 1.91524 0.00049 0.00000 0.00241 0.00263 1.91788 A48 1.90216 0.00028 0.00000 0.00964 0.00989 1.91204 A49 1.91750 -0.00022 0.00000 -0.00049 -0.00024 1.91725 A50 1.92628 -0.00006 0.00000 0.00224 0.00221 1.92849 D1 -1.06763 0.00016 0.00000 0.03926 0.03981 -1.02782 D2 3.10258 0.00021 0.00000 0.03872 0.03924 -3.14137 D3 1.06516 -0.00006 0.00000 0.03401 0.03444 1.09959 D4 2.97413 0.00005 0.00000 0.03584 0.03549 3.00962 D5 0.86115 0.00009 0.00000 0.03530 0.03491 0.89607 D6 -1.17627 -0.00018 0.00000 0.03059 0.03011 -1.14616 D7 0.94217 -0.00029 0.00000 0.03228 0.03216 0.97433 D8 -1.17080 -0.00024 0.00000 0.03174 0.03158 -1.13922 D9 3.07496 -0.00051 0.00000 0.02703 0.02678 3.10174 D10 0.08592 0.00000 0.00000 -0.04867 -0.04875 0.03716 D11 -1.75974 0.00021 0.00000 0.00452 0.00489 -1.75485 D12 2.01492 -0.00049 0.00000 -0.06482 -0.06491 1.95001 D13 1.77307 0.00023 0.00000 0.01395 0.01349 1.78656 D14 -0.07259 0.00044 0.00000 0.06715 0.06714 -0.00546 D15 -2.58111 -0.00026 0.00000 -0.00220 -0.00266 -2.58378 D16 -1.85494 -0.00009 0.00000 -0.03975 -0.03992 -1.89486 D17 2.58258 0.00012 0.00000 0.01345 0.01372 2.59631 D18 0.07406 -0.00058 0.00000 -0.05590 -0.05607 0.01799 D19 -2.12781 0.00023 0.00000 -0.02229 -0.02195 -2.14976 D20 -0.17268 0.00028 0.00000 -0.00399 -0.00418 -0.17686 D21 2.54493 -0.00003 0.00000 -0.05217 -0.05253 2.49239 D22 1.12981 0.00005 0.00000 0.01288 0.01270 1.14251 D23 -1.76945 0.00001 0.00000 0.01979 0.01959 -1.74986 D24 2.96446 0.00012 0.00000 0.01696 0.01699 2.98145 D25 0.06519 0.00009 0.00000 0.02387 0.02388 0.08907 D26 -0.54585 0.00010 0.00000 -0.02355 -0.02330 -0.56916 D27 2.83807 0.00007 0.00000 -0.01664 -0.01641 2.82165 D28 -1.30109 0.00028 0.00000 0.04440 0.04468 -1.25640 D29 2.86783 0.00046 0.00000 0.04752 0.04780 2.91563 D30 0.87303 0.00017 0.00000 0.04344 0.04353 0.91656 D31 0.41354 -0.00004 0.00000 0.07575 0.07572 0.48926 D32 -1.70073 0.00014 0.00000 0.07887 0.07884 -1.62189 D33 2.58766 -0.00015 0.00000 0.07479 0.07456 2.66223 D34 -3.08555 -0.00010 0.00000 0.03608 0.03621 -3.04935 D35 1.08336 0.00008 0.00000 0.03921 0.03932 1.12268 D36 -0.91143 -0.00021 0.00000 0.03513 0.03505 -0.87638 D37 0.91916 0.00021 0.00000 0.04541 0.04494 0.96409 D38 -3.11403 0.00018 0.00000 0.04353 0.04365 -3.07038 D39 -1.08395 0.00011 0.00000 0.04925 0.04951 -1.03444 D40 3.03823 0.00007 0.00000 0.04148 0.04105 3.07929 D41 -0.99495 0.00005 0.00000 0.03960 0.03976 -0.95519 D42 1.03513 -0.00003 0.00000 0.04532 0.04563 1.08075 D43 -1.19372 0.00031 0.00000 0.04020 0.03981 -1.15391 D44 1.05627 0.00028 0.00000 0.03831 0.03853 1.09480 D45 3.08636 0.00021 0.00000 0.04404 0.04439 3.13075 D46 -1.16758 -0.00023 0.00000 0.00608 0.00630 -1.16128 D47 1.72219 -0.00012 0.00000 0.01023 0.01046 1.73265 D48 -3.00828 -0.00002 0.00000 0.01468 0.01464 -2.99364 D49 -0.11851 0.00009 0.00000 0.01883 0.01879 -0.09972 D50 0.61938 -0.00031 0.00000 -0.02710 -0.02736 0.59202 D51 -2.77403 -0.00019 0.00000 -0.02296 -0.02320 -2.79723 D52 -3.05152 -0.00009 0.00000 0.04229 0.04197 -3.00955 D53 -1.04719 0.00013 0.00000 0.04054 0.04041 -1.00677 D54 1.12876 0.00014 0.00000 0.04222 0.04190 1.17067 D55 1.41113 0.00001 0.00000 0.08044 0.08050 1.49164 D56 -2.86772 0.00023 0.00000 0.07869 0.07895 -2.78877 D57 -0.69177 0.00024 0.00000 0.08037 0.08044 -0.61133 D58 -1.25814 -0.00018 0.00000 0.03997 0.03984 -1.21830 D59 0.74619 0.00004 0.00000 0.03822 0.03828 0.78447 D60 2.92214 0.00005 0.00000 0.03990 0.03977 2.96191 D61 0.05688 0.00050 0.00000 0.09141 0.09142 0.14831 D62 2.05962 0.00019 0.00000 0.06658 0.06598 2.12560 D63 -2.52687 -0.00011 0.00000 0.02878 0.02864 -2.49823 D64 0.01269 -0.00001 0.00000 -0.00017 -0.00017 0.01252 D65 -2.87860 -0.00012 0.00000 -0.00402 -0.00404 -2.88264 D66 2.91225 0.00003 0.00000 -0.00676 -0.00673 2.90551 D67 0.02096 -0.00008 0.00000 -0.01061 -0.01061 0.01035 D68 0.17639 -0.00022 0.00000 -0.09693 -0.09700 0.07940 D69 2.28406 -0.00017 0.00000 -0.10156 -0.10165 2.18241 D70 -1.98619 -0.00022 0.00000 -0.09820 -0.09808 -2.08427 D71 -1.90955 -0.00014 0.00000 -0.10093 -0.10090 -2.01046 D72 0.19811 -0.00010 0.00000 -0.10556 -0.10556 0.09256 D73 2.21105 -0.00015 0.00000 -0.10221 -0.10199 2.10906 D74 2.34847 -0.00001 0.00000 -0.09626 -0.09645 2.25202 D75 -1.82705 0.00004 0.00000 -0.10089 -0.10110 -1.92815 D76 0.18589 -0.00001 0.00000 -0.09753 -0.09754 0.08835 D77 -0.16185 -0.00036 0.00000 -0.09413 -0.09411 -0.25595 D78 -2.23413 -0.00041 0.00000 -0.09784 -0.09771 -2.33183 D79 1.92408 -0.00047 0.00000 -0.09502 -0.09518 1.82889 D80 0.20568 0.00001 0.00000 0.06136 0.06129 0.26697 D81 2.29180 -0.00029 0.00000 0.05189 0.05168 2.34349 D82 -1.87881 -0.00033 0.00000 0.06040 0.06053 -1.81828 Item Value Threshold Converged? Maximum Force 0.001597 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.172592 0.001800 NO RMS Displacement 0.042128 0.001200 NO Predicted change in Energy=-3.682226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551308 0.614145 0.089532 2 6 0 -0.700368 1.275841 1.316602 3 6 0 -0.745788 -1.456873 1.309450 4 6 0 -2.535316 -0.769144 0.062335 5 1 0 -2.225292 1.292339 -0.686653 6 1 0 -2.196035 -1.400849 -0.747262 7 6 0 -1.033832 0.616259 2.485295 8 6 0 -1.065309 -0.794632 2.481140 9 1 0 -0.900351 -2.533156 1.252157 10 1 0 -0.819706 2.357214 1.268366 11 6 0 0.296418 -0.882303 0.371792 12 1 0 1.282581 -1.221270 0.718201 13 1 0 0.178869 -1.302944 -0.635542 14 6 0 0.278879 0.673883 0.329993 15 1 0 1.283216 1.052425 0.564710 16 1 0 0.063046 1.037987 -0.683978 17 8 0 -3.607387 -1.250805 0.810958 18 8 0 -3.618748 1.038647 0.874282 19 1 0 -1.486044 1.163729 3.308497 20 1 0 -1.550003 -1.326222 3.296183 21 6 0 -4.401522 -0.117709 1.135943 22 1 0 -4.667184 -0.147630 2.196715 23 1 0 -5.310979 -0.104400 0.509869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.317223 0.000000 3 C 3.006196 2.733101 0.000000 4 C 1.383649 3.020296 2.287068 0.000000 5 H 1.081063 2.517677 3.705607 2.215132 0.000000 6 H 2.210576 3.696110 2.517225 1.081485 2.694029 7 C 2.835915 1.382783 2.400720 3.169311 3.455128 8 C 3.148434 2.403371 1.383298 2.830581 3.966853 9 H 3.739366 3.814787 1.088833 2.683379 4.488748 10 H 2.725139 1.089007 3.815024 3.764564 2.632818 11 C 3.229330 2.558092 1.515100 2.850840 3.494051 12 H 4.296822 3.244339 2.125880 3.900117 4.538393 13 H 3.413917 3.351725 2.159092 2.852854 3.538092 14 C 2.841011 1.514818 2.559179 3.173903 2.772531 15 H 3.888631 2.133040 3.311808 4.260479 3.732706 16 H 2.759131 2.154459 3.294282 3.251798 2.302432 17 O 2.261370 3.884633 2.911994 1.393474 3.258927 18 O 1.391209 2.961224 3.830260 2.258581 2.107747 19 H 3.434904 2.144178 3.378124 3.921038 4.065003 20 H 3.879464 3.378069 2.147310 3.426215 4.814131 21 C 2.248084 3.958934 3.897160 2.249384 3.169554 22 H 3.081794 4.305404 4.228322 3.080052 4.043533 23 H 2.882495 4.879920 4.827989 2.889027 3.592215 6 7 8 9 10 6 H 0.000000 7 C 3.983574 0.000000 8 C 3.473992 1.411249 0.000000 9 H 2.637914 3.384857 2.135433 0.000000 10 H 4.481080 2.134875 3.386042 4.891061 0.000000 11 C 2.780916 2.912412 2.512238 2.220949 3.541757 12 H 3.778968 3.444547 2.966911 2.602181 4.186626 13 H 2.379545 3.859224 3.394123 2.498308 4.244853 14 C 3.404437 2.524253 2.931009 3.539218 2.218340 15 H 4.454774 3.040986 3.549633 4.254049 2.572914 16 H 3.324962 3.380130 3.827486 4.174903 2.516198 17 O 2.107719 3.593399 3.075673 3.027726 4.582378 18 O 3.256479 3.074990 3.530291 4.504469 3.119064 19 H 4.850807 1.087144 2.167191 4.270659 2.455718 20 H 4.095409 2.167304 1.087111 2.461052 4.267678 21 C 3.171291 3.701458 3.660342 4.255125 4.355707 22 H 4.042788 3.723984 3.670561 4.557626 4.683926 23 H 3.600560 4.766093 4.731601 5.089546 5.177489 11 12 13 14 15 11 C 0.000000 12 H 1.098824 0.000000 13 H 1.097943 1.748562 0.000000 14 C 1.556846 2.179387 2.202296 0.000000 15 H 2.180403 2.278870 2.864952 1.098672 0.000000 16 H 2.203775 2.925340 2.344296 1.098769 1.745922 17 O 3.945676 4.890937 4.053494 4.363348 5.411423 18 O 4.389883 5.399501 4.710044 3.952315 4.911749 19 H 3.998456 4.479190 4.940836 3.496625 3.899943 20 H 3.486890 3.831519 4.295114 4.017899 4.598482 21 C 4.820703 5.805290 5.052022 4.814803 5.831961 22 H 5.339236 6.224019 5.730677 5.350053 6.285764 23 H 5.662782 6.690727 5.734710 5.646644 6.695122 16 17 18 19 20 16 H 0.000000 17 O 4.576623 0.000000 18 O 3.997972 2.290355 0.000000 19 H 4.284314 4.070353 3.238746 0.000000 20 H 4.902356 3.227206 3.967104 2.490802 0.000000 21 C 4.957834 1.421328 1.420690 3.855138 3.776016 22 H 5.663846 2.064095 2.062838 3.615989 3.509234 23 H 5.622318 2.075361 2.074367 4.906180 4.837492 21 22 23 21 C 0.000000 22 H 1.093941 0.000000 23 H 1.104200 1.806043 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758057 -0.694208 -0.895995 2 6 0 -1.133616 -1.371123 0.258510 3 6 0 -1.070682 1.360635 0.316670 4 6 0 0.751669 0.689419 -0.891297 5 1 0 0.451583 -1.351905 -1.697371 6 1 0 0.441257 1.342103 -1.695820 7 6 0 -0.831791 -0.741186 1.451896 8 6 0 -0.791262 0.669166 1.481706 9 1 0 -0.907625 2.436841 0.289289 10 1 0 -1.019717 -2.451900 0.188635 11 6 0 -2.087415 0.815321 -0.665376 12 1 0 -3.081519 1.153105 -0.341227 13 1 0 -1.936522 1.258371 -1.658562 14 6 0 -2.078470 -0.739562 -0.743017 15 1 0 -3.091880 -1.116358 -0.547814 16 1 0 -1.834113 -1.081566 -1.758209 17 8 0 1.803431 1.146023 -0.099414 18 8 0 1.798345 -1.144304 -0.089350 19 1 0 -0.408385 -1.310771 2.275413 20 1 0 -0.328301 1.178283 2.323299 21 6 0 2.580084 0.000128 0.222931 22 1 0 2.813442 0.003569 1.291688 23 1 0 3.508117 -0.005067 -0.375388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9510232 0.9990124 0.9278279 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 649.0561436691 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.020288 -0.001434 -0.006426 Ang= 2.44 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=164758057. 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) = -500.490527913 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.000396273 -0.000440676 0.000075354 2 6 -0.000073841 -0.000235088 0.000141781 3 6 0.000125156 0.000059446 0.000034159 4 6 -0.000043925 0.000399223 -0.000061488 5 1 -0.000018646 -0.000119533 -0.000075508 6 1 -0.000033479 0.000017879 -0.000030744 7 6 0.000165465 0.000276023 -0.000199793 8 6 -0.000076072 -0.000155691 0.000018475 9 1 0.000066843 -0.000005019 -0.000017863 10 1 -0.000047480 -0.000023505 -0.000023560 11 6 0.000081800 -0.000155764 0.000197331 12 1 -0.000008745 -0.000135522 -0.000180776 13 1 -0.000124872 -0.000001474 0.000025235 14 6 -0.000165215 0.000238985 -0.000017101 15 1 -0.000031414 0.000030683 0.000095587 16 1 0.000130815 0.000095699 0.000030506 17 8 -0.000135104 0.000346234 0.000245000 18 8 0.000577234 0.000354415 0.000133951 19 1 -0.000029152 0.000007445 -0.000007609 20 1 0.000012733 -0.000005105 -0.000008900 21 6 0.000060775 -0.000511558 -0.000348908 22 1 -0.000014209 0.000039170 -0.000011179 23 1 -0.000022393 -0.000076269 -0.000013952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577234 RMS 0.000176921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428148 RMS 0.000078862 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 5 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00052 0.00063 0.00329 0.00478 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02380 0.02529 0.02835 0.03217 0.03524 Eigenvalues --- 0.03616 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05189 0.05476 0.07197 0.07202 0.07503 Eigenvalues --- 0.07549 0.07938 0.08524 0.09185 0.09481 Eigenvalues --- 0.09538 0.10074 0.10656 0.10966 0.11803 Eigenvalues --- 0.11868 0.12647 0.14564 0.18590 0.18982 Eigenvalues --- 0.23188 0.25511 0.25826 0.25877 0.28653 Eigenvalues --- 0.29320 0.29886 0.30412 0.31511 0.31909 Eigenvalues --- 0.31981 0.32734 0.33958 0.35269 0.35271 Eigenvalues --- 0.35974 0.36064 0.37284 0.38792 0.39085 Eigenvalues --- 0.41558 0.41599 0.43838 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D63 1 -0.56398 -0.55889 0.17558 -0.17523 0.15332 D21 R2 D50 D26 D57 1 -0.15124 0.12390 0.11779 -0.11771 -0.11348 RFO step: Lambda0=4.668845362D-07 Lambda=-1.52778972D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04008539 RMS(Int)= 0.00129912 Iteration 2 RMS(Cart)= 0.00168526 RMS(Int)= 0.00037448 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00037448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37892 0.00001 0.00000 -0.02590 -0.02594 4.35298 R2 2.61472 -0.00037 0.00000 -0.00085 -0.00103 2.61369 R3 2.04291 -0.00003 0.00000 0.00084 0.00084 2.04375 R4 2.62900 -0.00028 0.00000 0.00228 0.00234 2.63134 R5 2.61308 -0.00025 0.00000 -0.00102 -0.00102 2.61206 R6 2.05792 -0.00002 0.00000 -0.00018 -0.00018 2.05775 R7 2.86259 -0.00016 0.00000 -0.00115 -0.00109 2.86150 R8 4.32193 0.00009 0.00000 0.01203 0.01197 4.33391 R9 2.61405 -0.00001 0.00000 -0.00077 -0.00079 2.61327 R10 2.05760 0.00000 0.00000 0.00021 0.00021 2.05780 R11 2.86312 -0.00012 0.00000 -0.00091 -0.00083 2.86229 R12 2.04371 0.00000 0.00000 0.00031 0.00031 2.04402 R13 2.63328 -0.00004 0.00000 0.00150 0.00143 2.63471 R14 2.66687 0.00014 0.00000 0.00058 0.00056 2.66743 R15 2.05440 0.00001 0.00000 -0.00023 -0.00023 2.05417 R16 2.05434 -0.00001 0.00000 -0.00027 -0.00027 2.05407 R17 2.07648 -0.00002 0.00000 -0.00034 -0.00034 2.07613 R18 2.07481 -0.00001 0.00000 0.00064 0.00064 2.07546 R19 2.94201 0.00020 0.00000 0.00210 0.00227 2.94429 R20 2.07619 0.00000 0.00000 0.00019 0.00019 2.07638 R21 2.07637 -0.00002 0.00000 -0.00087 -0.00087 2.07550 R22 2.68592 -0.00043 0.00000 -0.00685 -0.00687 2.67905 R23 2.68471 0.00025 0.00000 0.00158 0.00162 2.68634 R24 2.06725 -0.00001 0.00000 -0.00206 -0.00206 2.06519 R25 2.08664 0.00003 0.00000 0.00203 0.00203 2.08867 A1 1.86153 0.00003 0.00000 0.00515 0.00492 1.86646 A2 1.53096 0.00005 0.00000 0.01472 0.01485 1.54581 A3 1.79984 -0.00016 0.00000 -0.02154 -0.02107 1.77876 A4 2.22633 -0.00008 0.00000 -0.00629 -0.00630 2.22002 A5 1.90182 0.00014 0.00000 -0.00044 -0.00097 1.90085 A6 2.03193 -0.00003 0.00000 0.00623 0.00665 2.03858 A7 1.68980 0.00000 0.00000 0.00399 0.00414 1.69394 A8 1.74423 -0.00001 0.00000 -0.00670 -0.00663 1.73760 A9 1.62882 0.00001 0.00000 0.01477 0.01457 1.64339 A10 2.07677 0.00000 0.00000 0.00013 0.00009 2.07686 A11 2.11392 0.00006 0.00000 -0.00572 -0.00602 2.10790 A12 2.02260 -0.00006 0.00000 0.00071 0.00097 2.02356 A13 1.70841 -0.00005 0.00000 -0.00981 -0.00965 1.69876 A14 1.72893 0.00002 0.00000 0.00629 0.00636 1.73529 A15 1.65764 0.00002 0.00000 -0.00955 -0.00975 1.64789 A16 2.07716 0.00001 0.00000 -0.00031 -0.00035 2.07681 A17 2.09618 0.00004 0.00000 0.00929 0.00901 2.10518 A18 2.02633 -0.00005 0.00000 -0.00320 -0.00297 2.02336 A19 1.87439 0.00003 0.00000 -0.00319 -0.00343 1.87096 A20 2.21717 -0.00002 0.00000 0.00246 0.00255 2.21972 A21 1.90299 0.00001 0.00000 -0.00422 -0.00484 1.89815 A22 1.55789 0.00001 0.00000 -0.00729 -0.00725 1.55064 A23 1.77736 -0.00004 0.00000 0.00129 0.00189 1.77925 A24 2.02821 0.00001 0.00000 0.00764 0.00795 2.03617 A25 2.07118 0.00000 0.00000 -0.00158 -0.00166 2.06952 A26 2.09449 -0.00001 0.00000 0.00182 0.00186 2.09635 A27 2.09025 0.00000 0.00000 -0.00049 -0.00046 2.08979 A28 2.06685 -0.00005 0.00000 0.00139 0.00129 2.06814 A29 2.09894 0.00002 0.00000 -0.00184 -0.00179 2.09715 A30 2.09048 0.00003 0.00000 -0.00016 -0.00011 2.09037 A31 1.88101 0.00001 0.00000 0.00479 0.00500 1.88601 A32 1.92716 -0.00002 0.00000 -0.00528 -0.00505 1.92211 A33 1.96919 -0.00007 0.00000 0.00054 -0.00020 1.96899 A34 1.84122 -0.00004 0.00000 -0.00295 -0.00305 1.83817 A35 1.90385 0.00009 0.00000 0.00298 0.00319 1.90703 A36 1.93598 0.00003 0.00000 -0.00002 0.00019 1.93616 A37 1.96818 0.00000 0.00000 0.00147 0.00073 1.96891 A38 1.89113 -0.00003 0.00000 -0.00489 -0.00468 1.88645 A39 1.92024 -0.00003 0.00000 0.00169 0.00194 1.92218 A40 1.90537 0.00005 0.00000 0.00032 0.00055 1.90591 A41 1.93716 0.00003 0.00000 0.00001 0.00022 1.93738 A42 1.83645 -0.00002 0.00000 0.00122 0.00111 1.83756 A43 1.85161 -0.00002 0.00000 -0.01052 -0.01306 1.83855 A44 1.85281 -0.00018 0.00000 -0.01501 -0.01716 1.83565 A45 1.87436 0.00002 0.00000 -0.00456 -0.00644 1.86792 A46 1.91304 -0.00001 0.00000 0.00022 0.00069 1.91373 A47 1.91788 -0.00003 0.00000 0.00141 0.00185 1.91972 A48 1.91204 -0.00007 0.00000 -0.00277 -0.00235 1.90970 A49 1.91725 0.00010 0.00000 0.00211 0.00261 1.91986 A50 1.92849 -0.00001 0.00000 0.00336 0.00333 1.93182 D1 -1.02782 -0.00003 0.00000 0.02573 0.02584 -1.00197 D2 -3.14137 -0.00002 0.00000 0.02613 0.02624 -3.11512 D3 1.09959 0.00004 0.00000 0.02309 0.02302 1.12261 D4 3.00962 0.00004 0.00000 0.02626 0.02621 3.03582 D5 0.89607 0.00004 0.00000 0.02666 0.02661 0.92267 D6 -1.14616 0.00010 0.00000 0.02362 0.02338 -1.12277 D7 0.97433 0.00007 0.00000 0.01786 0.01752 0.99185 D8 -1.13922 0.00007 0.00000 0.01826 0.01792 -1.12130 D9 3.10174 0.00013 0.00000 0.01523 0.01470 3.11644 D10 0.03716 -0.00003 0.00000 -0.03186 -0.03189 0.00527 D11 -1.75485 -0.00006 0.00000 -0.02056 -0.02050 -1.77535 D12 1.95001 -0.00006 0.00000 -0.03383 -0.03353 1.91648 D13 1.78656 0.00003 0.00000 -0.01067 -0.01077 1.77578 D14 -0.00546 0.00000 0.00000 0.00063 0.00062 -0.00484 D15 -2.58378 0.00000 0.00000 -0.01263 -0.01241 -2.59619 D16 -1.89486 0.00008 0.00000 -0.00939 -0.00961 -1.90448 D17 2.59631 0.00005 0.00000 0.00192 0.00178 2.59809 D18 0.01799 0.00005 0.00000 -0.01135 -0.01125 0.00674 D19 -2.14976 -0.00009 0.00000 -0.05443 -0.05394 -2.20370 D20 -0.17686 -0.00007 0.00000 -0.05897 -0.05860 -0.23546 D21 2.49239 -0.00006 0.00000 -0.06193 -0.06178 2.43061 D22 1.14251 0.00000 0.00000 0.00964 0.00947 1.15198 D23 -1.74986 0.00002 0.00000 0.01086 0.01070 -1.73916 D24 2.98145 -0.00001 0.00000 0.00422 0.00421 2.98566 D25 0.08907 0.00001 0.00000 0.00544 0.00545 0.09452 D26 -0.56916 -0.00003 0.00000 -0.00921 -0.00910 -0.57826 D27 2.82165 -0.00001 0.00000 -0.00799 -0.00787 2.81379 D28 -1.25640 0.00003 0.00000 0.04012 0.04019 -1.21621 D29 2.91563 -0.00001 0.00000 0.04214 0.04225 2.95788 D30 0.91656 0.00005 0.00000 0.04249 0.04249 0.95905 D31 0.48926 0.00005 0.00000 0.05309 0.05307 0.54233 D32 -1.62189 0.00001 0.00000 0.05511 0.05513 -1.56676 D33 2.66223 0.00007 0.00000 0.05546 0.05537 2.71759 D34 -3.04935 0.00004 0.00000 0.03998 0.04001 -3.00934 D35 1.12268 0.00001 0.00000 0.04201 0.04207 1.16476 D36 -0.87638 0.00007 0.00000 0.04236 0.04231 -0.83407 D37 0.96409 0.00003 0.00000 0.02898 0.02886 0.99295 D38 -3.07038 0.00002 0.00000 0.02801 0.02801 -3.04238 D39 -1.03444 0.00002 0.00000 0.03430 0.03468 -0.99975 D40 3.07929 0.00003 0.00000 0.02762 0.02750 3.10678 D41 -0.95519 0.00002 0.00000 0.02665 0.02665 -0.92854 D42 1.08075 0.00002 0.00000 0.03294 0.03332 1.11408 D43 -1.15391 -0.00001 0.00000 0.02332 0.02337 -1.13054 D44 1.09480 -0.00002 0.00000 0.02235 0.02252 1.11732 D45 3.13075 -0.00002 0.00000 0.02864 0.02920 -3.12324 D46 -1.16128 0.00002 0.00000 0.00631 0.00650 -1.15478 D47 1.73265 0.00001 0.00000 0.00356 0.00373 1.73637 D48 -2.99364 0.00002 0.00000 0.00498 0.00499 -2.98865 D49 -0.09972 0.00001 0.00000 0.00223 0.00222 -0.09750 D50 0.59202 0.00002 0.00000 -0.00871 -0.00885 0.58317 D51 -2.79723 0.00001 0.00000 -0.01147 -0.01163 -2.80886 D52 -3.00955 0.00005 0.00000 0.04508 0.04496 -2.96458 D53 -1.00677 0.00000 0.00000 0.04147 0.04146 -0.96531 D54 1.17067 -0.00003 0.00000 0.03778 0.03769 1.20836 D55 1.49164 0.00009 0.00000 0.06047 0.06048 1.55211 D56 -2.78877 0.00004 0.00000 0.05687 0.05697 -2.73180 D57 -0.61133 0.00001 0.00000 0.05318 0.05320 -0.55813 D58 -1.21830 0.00008 0.00000 0.04657 0.04651 -1.17179 D59 0.78447 0.00002 0.00000 0.04297 0.04301 0.82748 D60 2.96191 -0.00001 0.00000 0.03927 0.03924 3.00115 D61 0.14831 0.00005 0.00000 0.07762 0.07735 0.22566 D62 2.12560 0.00007 0.00000 0.07304 0.07256 2.19816 D63 -2.49823 0.00006 0.00000 0.06731 0.06726 -2.43097 D64 0.01252 0.00000 0.00000 -0.01242 -0.01243 0.00009 D65 -2.88264 0.00002 0.00000 -0.00943 -0.00942 -2.89206 D66 2.90551 -0.00002 0.00000 -0.01330 -0.01333 2.89219 D67 0.01035 0.00000 0.00000 -0.01031 -0.01032 0.00004 D68 0.07940 -0.00002 0.00000 -0.06954 -0.06953 0.00987 D69 2.18241 -0.00003 0.00000 -0.07455 -0.07459 2.10782 D70 -2.08427 -0.00001 0.00000 -0.07287 -0.07279 -2.15706 D71 -2.01046 -0.00006 0.00000 -0.07794 -0.07789 -2.08835 D72 0.09256 -0.00007 0.00000 -0.08295 -0.08295 0.00960 D73 2.10906 -0.00005 0.00000 -0.08127 -0.08116 2.02791 D74 2.25202 -0.00008 0.00000 -0.07612 -0.07619 2.17583 D75 -1.92815 -0.00009 0.00000 -0.08113 -0.08125 -2.00940 D76 0.08835 -0.00007 0.00000 -0.07945 -0.07945 0.00890 D77 -0.25595 -0.00009 0.00000 -0.11439 -0.11446 -0.37042 D78 -2.33183 -0.00001 0.00000 -0.10855 -0.10832 -2.44016 D79 1.82889 0.00003 0.00000 -0.11377 -0.11410 1.71479 D80 0.26697 0.00010 0.00000 0.10718 0.10711 0.37408 D81 2.34349 0.00007 0.00000 0.10327 0.10295 2.44644 D82 -1.81828 0.00007 0.00000 0.10700 0.10724 -1.71104 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.193875 0.001800 NO RMS Displacement 0.040223 0.001200 NO Predicted change in Energy=-9.255685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549552 0.597668 0.102625 2 6 0 -0.711355 1.272743 1.315641 3 6 0 -0.719843 -1.459684 1.314211 4 6 0 -2.545256 -0.785429 0.100560 5 1 0 -2.229904 1.253704 -0.695558 6 1 0 -2.225305 -1.436918 -0.701410 7 6 0 -1.029574 0.612635 2.487645 8 6 0 -1.034209 -0.798903 2.487627 9 1 0 -0.859641 -2.538360 1.262163 10 1 0 -0.847103 2.351930 1.264087 11 6 0 0.286883 -0.874785 0.345403 12 1 0 1.284301 -1.235916 0.631332 13 1 0 0.113546 -1.270318 -0.664417 14 6 0 0.286114 0.683256 0.340714 15 1 0 1.286375 1.045940 0.615015 16 1 0 0.103478 1.073795 -0.669435 17 8 0 -3.600637 -1.238184 0.891170 18 8 0 -3.600058 1.044497 0.899923 19 1 0 -1.490960 1.153318 3.310082 20 1 0 -1.498994 -1.337077 3.309721 21 6 0 -4.414780 -0.099887 1.117677 22 1 0 -4.769778 -0.101794 2.151262 23 1 0 -5.265911 -0.097697 0.412548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303498 0.000000 3 C 3.008069 2.732441 0.000000 4 C 1.383106 3.012588 2.293404 0.000000 5 H 1.081505 2.520174 3.698910 2.211632 0.000000 6 H 2.211594 3.701729 2.515882 1.081648 2.690633 7 C 2.828229 1.382244 2.401539 3.154370 3.461870 8 C 3.151969 2.401978 1.382882 2.825161 3.971844 9 H 3.746332 3.814362 1.088942 2.695067 4.482192 10 H 2.706429 1.088912 3.814067 3.752405 2.637887 11 C 3.205062 2.559242 1.514659 2.844107 3.456629 12 H 4.282522 3.277849 2.129081 3.892321 4.506493 13 H 3.342127 3.326898 2.155311 2.808832 3.444330 14 C 2.846931 1.514240 2.559656 3.198651 2.780219 15 H 3.895873 2.129141 3.285109 4.277847 3.758322 16 H 2.803808 2.155008 3.321329 3.326470 2.340453 17 O 2.257640 3.851348 2.920103 1.394231 3.256704 18 O 1.392445 2.927375 3.839036 2.258366 2.113446 19 H 3.423032 2.144724 3.377263 3.895037 4.074466 20 H 3.890036 3.377557 2.145733 3.420189 4.825830 21 C 2.235172 3.954575 3.942111 2.235982 3.145428 22 H 3.100898 4.365594 4.352758 3.101811 4.048793 23 H 2.821027 4.841246 4.830605 2.823522 3.503074 6 7 8 9 10 6 H 0.000000 7 C 3.974985 0.000000 8 C 3.463485 1.411546 0.000000 9 H 2.633216 3.385182 2.134935 0.000000 10 H 4.485307 2.134369 3.385233 4.890306 0.000000 11 C 2.779010 2.921418 2.517969 2.218659 3.541411 12 H 3.759512 3.495291 3.002049 2.586657 4.220889 13 H 2.345068 3.845482 3.387470 2.503344 4.214576 14 C 3.447954 2.518995 2.923915 3.541276 2.218394 15 H 4.497716 3.009670 3.506455 4.227457 2.584305 16 H 3.424607 3.385798 3.842963 4.207889 2.505143 17 O 2.113610 3.547482 3.054210 3.056330 4.539816 18 O 3.257550 3.052008 3.535889 4.525259 3.069325 19 H 4.831216 1.087022 2.167076 4.268609 2.457095 20 H 4.077580 2.167382 1.086966 2.458525 4.268296 21 C 3.144922 3.720769 3.713980 4.313472 4.331415 22 H 4.049030 3.822655 3.814916 4.692177 4.711180 23 H 3.504241 4.770446 4.764971 5.108219 5.123637 11 12 13 14 15 11 C 0.000000 12 H 1.098642 0.000000 13 H 1.098284 1.746659 0.000000 14 C 1.558049 2.182672 2.203751 0.000000 15 H 2.181940 2.281916 2.894396 1.098773 0.000000 16 H 2.204654 2.901914 2.344140 1.098307 1.746377 17 O 3.942427 4.891844 4.026915 4.370557 5.401516 18 O 4.370292 5.397165 4.647191 3.942784 4.894733 19 H 4.007898 4.537203 4.923930 3.492291 3.871499 20 H 3.491454 3.864030 4.289349 4.010406 4.549559 21 C 4.827268 5.831520 5.005148 4.828602 5.836845 22 H 5.424801 6.344154 5.756766 5.427378 6.352507 23 H 5.607308 6.651969 5.610121 5.607142 6.654424 16 17 18 19 20 16 H 0.000000 17 O 4.636939 0.000000 18 O 4.022428 2.282697 0.000000 19 H 4.287786 4.002643 3.204529 0.000000 20 H 4.920762 3.205631 3.986664 2.490408 0.000000 21 C 4.998595 1.417693 1.421549 3.863404 3.851949 22 H 5.752127 2.060608 2.061086 3.697136 3.683203 23 H 5.601198 2.074350 2.077789 4.920467 4.911145 21 22 23 21 C 0.000000 22 H 1.092852 0.000000 23 H 1.105276 1.808118 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758276 -0.689635 -0.885140 2 6 0 -1.110806 -1.367283 0.278228 3 6 0 -1.097119 1.365092 0.291329 4 6 0 0.756649 0.693461 -0.880062 5 1 0 0.457347 -1.340871 -1.694453 6 1 0 0.457983 1.349749 -1.686317 7 6 0 -0.820599 -0.713914 1.461227 8 6 0 -0.813297 0.697593 1.468722 9 1 0 -0.954030 2.443739 0.248428 10 1 0 -0.975858 -2.446459 0.224412 11 6 0 -2.080532 0.787266 -0.705270 12 1 0 -3.084071 1.148923 -0.442347 13 1 0 -1.881375 1.187685 -1.708379 14 6 0 -2.082593 -0.770728 -0.718103 15 1 0 -3.090053 -1.132809 -0.470669 16 1 0 -1.875617 -1.156385 -1.725430 17 8 0 1.792885 1.139970 -0.061086 18 8 0 1.787773 -1.142719 -0.064313 19 1 0 -0.380843 -1.259790 2.292041 20 1 0 -0.368094 1.230552 2.304930 21 6 0 2.598987 -0.001130 0.179631 22 1 0 2.928161 -0.005307 1.221721 23 1 0 3.467393 -0.001378 -0.504113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9593287 0.9996739 0.9273400 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 649.4802731175 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007609 0.000137 -0.002110 Ang= 0.90 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=164758057. 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) = -500.490524582 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 0.001283189 0.000825242 -0.000264474 2 6 -0.000076793 0.000181745 -0.000246346 3 6 0.000007647 -0.000062826 -0.000002314 4 6 0.000329343 -0.000718407 -0.000062259 5 1 0.000036499 0.000180584 0.000074257 6 1 -0.000020941 -0.000049231 0.000019589 7 6 -0.000055044 -0.000336426 0.000303441 8 6 0.000069905 0.000219462 0.000047624 9 1 0.000004112 -0.000003269 0.000022830 10 1 0.000009993 0.000020318 0.000002174 11 6 -0.000170753 0.000165101 -0.000226251 12 1 0.000032895 0.000094410 0.000078992 13 1 0.000008473 0.000027346 -0.000023408 14 6 0.000193085 -0.000204666 0.000013716 15 1 -0.000000454 -0.000051228 0.000028184 16 1 -0.000023563 -0.000073600 -0.000038735 17 8 -0.000205169 -0.000955604 -0.000402463 18 8 -0.001654875 -0.000502654 -0.000512938 19 1 0.000025119 -0.000004915 0.000004488 20 1 -0.000022592 0.000012159 -0.000002467 21 6 -0.000130218 0.001168276 0.001052831 22 1 0.000041767 -0.000108254 0.000145504 23 1 0.000318375 0.000176435 -0.000011975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654875 RMS 0.000393479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925546 RMS 0.000171878 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 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00072 0.00244 0.00333 0.00485 Eigenvalues --- 0.01345 0.01443 0.01499 0.01602 0.02303 Eigenvalues --- 0.02380 0.02529 0.02834 0.03216 0.03526 Eigenvalues --- 0.03618 0.04080 0.04362 0.04646 0.05184 Eigenvalues --- 0.05189 0.05474 0.07164 0.07200 0.07503 Eigenvalues --- 0.07535 0.07942 0.08524 0.09187 0.09432 Eigenvalues --- 0.09544 0.10095 0.10657 0.10963 0.11803 Eigenvalues --- 0.11867 0.12613 0.14566 0.18583 0.18971 Eigenvalues --- 0.22944 0.25513 0.25616 0.25892 0.28662 Eigenvalues --- 0.28942 0.29882 0.30411 0.31510 0.31907 Eigenvalues --- 0.31911 0.32751 0.33966 0.35267 0.35270 Eigenvalues --- 0.35974 0.36064 0.37217 0.38791 0.39079 Eigenvalues --- 0.41540 0.41563 0.43839 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 0.56396 0.55915 0.17573 -0.17409 -0.15568 D21 R2 D50 D26 D57 1 0.15367 -0.12350 -0.11847 0.11725 0.11229 RFO step: Lambda0=1.515397867D-06 Lambda=-1.42129060D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01942422 RMS(Int)= 0.00048585 Iteration 2 RMS(Cart)= 0.00058274 RMS(Int)= 0.00015640 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35298 -0.00007 0.00000 -0.00228 -0.00230 4.35068 R2 2.61369 0.00077 0.00000 0.00069 0.00067 2.61436 R3 2.04375 0.00007 0.00000 -0.00024 -0.00024 2.04351 R4 2.63134 0.00086 0.00000 0.00068 0.00067 2.63201 R5 2.61206 0.00033 0.00000 0.00118 0.00116 2.61322 R6 2.05775 0.00002 0.00000 0.00004 0.00004 2.05779 R7 2.86150 0.00015 0.00000 0.00084 0.00088 2.86238 R8 4.33391 -0.00004 0.00000 0.01208 0.01208 4.34598 R9 2.61327 0.00009 0.00000 -0.00013 -0.00015 2.61312 R10 2.05780 0.00000 0.00000 -0.00006 -0.00006 2.05774 R11 2.86229 0.00010 0.00000 0.00003 0.00007 2.86236 R12 2.04402 0.00001 0.00000 -0.00048 -0.00048 2.04354 R13 2.63471 0.00054 0.00000 -0.00263 -0.00261 2.63211 R14 2.66743 -0.00016 0.00000 -0.00023 -0.00027 2.66717 R15 2.05417 -0.00001 0.00000 0.00010 0.00010 2.05428 R16 2.05407 0.00000 0.00000 0.00023 0.00023 2.05430 R17 2.07613 0.00002 0.00000 0.00019 0.00019 2.07633 R18 2.07546 0.00001 0.00000 -0.00001 -0.00001 2.07545 R19 2.94429 -0.00015 0.00000 -0.00125 -0.00116 2.94312 R20 2.07638 -0.00001 0.00000 -0.00011 -0.00011 2.07627 R21 2.07550 0.00001 0.00000 0.00012 0.00012 2.07562 R22 2.67905 0.00093 0.00000 0.00548 0.00548 2.68453 R23 2.68634 -0.00056 0.00000 -0.00192 -0.00196 2.68437 R24 2.06519 0.00012 0.00000 0.00142 0.00142 2.06661 R25 2.08867 -0.00024 0.00000 -0.00146 -0.00146 2.08721 A1 1.86646 -0.00005 0.00000 0.00153 0.00155 1.86801 A2 1.54581 -0.00004 0.00000 -0.00078 -0.00080 1.54501 A3 1.77876 0.00031 0.00000 0.00769 0.00784 1.78660 A4 2.22002 0.00014 0.00000 0.00110 0.00114 2.22117 A5 1.90085 -0.00027 0.00000 0.00086 0.00056 1.90141 A6 2.03858 0.00005 0.00000 -0.00631 -0.00614 2.03244 A7 1.69394 0.00009 0.00000 0.00350 0.00353 1.69747 A8 1.73760 -0.00003 0.00000 -0.00017 -0.00015 1.73745 A9 1.64339 -0.00005 0.00000 -0.00060 -0.00065 1.64274 A10 2.07686 0.00001 0.00000 0.00004 0.00001 2.07687 A11 2.10790 -0.00010 0.00000 -0.00117 -0.00119 2.10671 A12 2.02356 0.00008 0.00000 -0.00004 0.00000 2.02357 A13 1.69876 0.00011 0.00000 0.00040 0.00043 1.69919 A14 1.73529 -0.00003 0.00000 -0.00003 -0.00002 1.73527 A15 1.64789 -0.00007 0.00000 -0.00249 -0.00254 1.64535 A16 2.07681 -0.00001 0.00000 0.00028 0.00025 2.07707 A17 2.10518 -0.00006 0.00000 -0.00008 -0.00010 2.10508 A18 2.02336 0.00006 0.00000 0.00067 0.00071 2.02407 A19 1.87096 -0.00008 0.00000 -0.00216 -0.00217 1.86879 A20 2.21972 0.00001 0.00000 0.00102 0.00108 2.22080 A21 1.89815 -0.00004 0.00000 0.00390 0.00363 1.90178 A22 1.55064 0.00001 0.00000 -0.00379 -0.00381 1.54683 A23 1.77925 0.00013 0.00000 0.00431 0.00452 1.78377 A24 2.03617 0.00001 0.00000 -0.00398 -0.00384 2.03232 A25 2.06952 0.00001 0.00000 -0.00041 -0.00039 2.06913 A26 2.09635 0.00000 0.00000 0.00012 0.00011 2.09646 A27 2.08979 -0.00001 0.00000 0.00045 0.00043 2.09023 A28 2.06814 0.00006 0.00000 0.00069 0.00071 2.06885 A29 2.09715 -0.00002 0.00000 -0.00027 -0.00028 2.09687 A30 2.09037 -0.00004 0.00000 -0.00013 -0.00014 2.09022 A31 1.88601 -0.00002 0.00000 -0.00056 -0.00056 1.88545 A32 1.92211 0.00002 0.00000 0.00110 0.00111 1.92322 A33 1.96899 0.00008 0.00000 0.00039 0.00038 1.96937 A34 1.83817 0.00005 0.00000 0.00047 0.00047 1.83864 A35 1.90703 -0.00011 0.00000 -0.00177 -0.00178 1.90526 A36 1.93616 -0.00001 0.00000 0.00030 0.00031 1.93648 A37 1.96891 0.00002 0.00000 0.00031 0.00030 1.96921 A38 1.88645 0.00001 0.00000 -0.00002 -0.00002 1.88643 A39 1.92218 0.00003 0.00000 0.00034 0.00035 1.92252 A40 1.90591 -0.00005 0.00000 -0.00053 -0.00053 1.90539 A41 1.93738 -0.00003 0.00000 -0.00074 -0.00073 1.93666 A42 1.83756 0.00003 0.00000 0.00066 0.00066 1.83822 A43 1.83855 0.00000 0.00000 0.01014 0.00912 1.84767 A44 1.83565 0.00040 0.00000 0.01328 0.01220 1.84785 A45 1.86792 0.00009 0.00000 0.00566 0.00480 1.87272 A46 1.91373 0.00004 0.00000 -0.00167 -0.00147 1.91226 A47 1.91972 -0.00010 0.00000 -0.00198 -0.00176 1.91796 A48 1.90970 0.00021 0.00000 0.00248 0.00268 1.91237 A49 1.91986 -0.00039 0.00000 -0.00234 -0.00211 1.91775 A50 1.93182 0.00015 0.00000 -0.00190 -0.00191 1.92990 D1 -1.00197 0.00011 0.00000 0.00205 0.00210 -0.99988 D2 -3.11512 0.00008 0.00000 0.00110 0.00116 -3.11396 D3 1.12261 0.00001 0.00000 0.00131 0.00133 1.12395 D4 3.03582 -0.00002 0.00000 0.00084 0.00084 3.03667 D5 0.92267 -0.00004 0.00000 -0.00011 -0.00009 0.92258 D6 -1.12277 -0.00011 0.00000 0.00010 0.00008 -1.12269 D7 0.99185 -0.00008 0.00000 0.00687 0.00669 0.99855 D8 -1.12130 -0.00011 0.00000 0.00592 0.00576 -1.11554 D9 3.11644 -0.00017 0.00000 0.00612 0.00593 3.12237 D10 0.00527 -0.00002 0.00000 -0.00133 -0.00133 0.00394 D11 -1.77535 0.00003 0.00000 0.00509 0.00509 -1.77026 D12 1.91648 0.00007 0.00000 0.00435 0.00447 1.92096 D13 1.77578 -0.00005 0.00000 -0.00059 -0.00057 1.77522 D14 -0.00484 0.00001 0.00000 0.00583 0.00585 0.00101 D15 -2.59619 0.00005 0.00000 0.00510 0.00524 -2.59095 D16 -1.90448 -0.00024 0.00000 -0.01126 -0.01132 -1.91579 D17 2.59809 -0.00018 0.00000 -0.00484 -0.00490 2.59319 D18 0.00674 -0.00014 0.00000 -0.00557 -0.00551 0.00123 D19 -2.20370 0.00028 0.00000 0.04372 0.04389 -2.15981 D20 -0.23546 0.00027 0.00000 0.04930 0.04948 -0.18598 D21 2.43061 0.00015 0.00000 0.04217 0.04230 2.47291 D22 1.15198 -0.00001 0.00000 -0.00063 -0.00068 1.15130 D23 -1.73916 -0.00002 0.00000 -0.00139 -0.00142 -1.74058 D24 2.98566 0.00002 0.00000 0.00131 0.00129 2.98695 D25 0.09452 0.00000 0.00000 0.00055 0.00055 0.09507 D26 -0.57826 0.00002 0.00000 -0.00185 -0.00185 -0.58011 D27 2.81379 0.00000 0.00000 -0.00261 -0.00259 2.81120 D28 -1.21621 -0.00006 0.00000 -0.00124 -0.00125 -1.21746 D29 2.95788 -0.00002 0.00000 -0.00076 -0.00076 2.95713 D30 0.95905 -0.00007 0.00000 -0.00171 -0.00171 0.95734 D31 0.54233 0.00000 0.00000 0.00230 0.00229 0.54462 D32 -1.56676 0.00004 0.00000 0.00278 0.00278 -1.56398 D33 2.71759 -0.00002 0.00000 0.00183 0.00183 2.71942 D34 -3.00934 -0.00002 0.00000 -0.00073 -0.00074 -3.01008 D35 1.16476 0.00002 0.00000 -0.00025 -0.00025 1.16451 D36 -0.83407 -0.00003 0.00000 -0.00120 -0.00121 -0.83528 D37 0.99295 -0.00001 0.00000 0.00024 0.00019 0.99314 D38 -3.04238 -0.00002 0.00000 -0.00059 -0.00057 -3.04295 D39 -0.99975 0.00000 0.00000 -0.00517 -0.00501 -1.00476 D40 3.10678 0.00000 0.00000 0.00064 0.00057 3.10735 D41 -0.92854 -0.00001 0.00000 -0.00020 -0.00019 -0.92874 D42 1.11408 0.00002 0.00000 -0.00477 -0.00463 1.10945 D43 -1.13054 0.00004 0.00000 0.00075 0.00072 -1.12981 D44 1.11732 0.00003 0.00000 -0.00008 -0.00004 1.11728 D45 -3.12324 0.00006 0.00000 -0.00465 -0.00447 -3.12772 D46 -1.15478 -0.00001 0.00000 0.00124 0.00128 -1.15350 D47 1.73637 0.00000 0.00000 0.00252 0.00255 1.73892 D48 -2.98865 -0.00003 0.00000 0.00095 0.00097 -2.98769 D49 -0.09750 -0.00003 0.00000 0.00223 0.00223 -0.09527 D50 0.58317 -0.00003 0.00000 -0.00148 -0.00148 0.58169 D51 -2.80886 -0.00002 0.00000 -0.00020 -0.00021 -2.80907 D52 -2.96458 0.00001 0.00000 -0.00157 -0.00156 -2.96615 D53 -0.96531 0.00006 0.00000 -0.00074 -0.00073 -0.96604 D54 1.20836 0.00012 0.00000 0.00079 0.00081 1.20917 D55 1.55211 -0.00007 0.00000 -0.00049 -0.00049 1.55163 D56 -2.73180 -0.00002 0.00000 0.00035 0.00035 -2.73145 D57 -0.55813 0.00004 0.00000 0.00188 0.00188 -0.55624 D58 -1.17179 -0.00005 0.00000 -0.00276 -0.00276 -1.17455 D59 0.82748 0.00000 0.00000 -0.00192 -0.00192 0.82556 D60 3.00115 0.00006 0.00000 -0.00040 -0.00039 3.00077 D61 0.22566 -0.00021 0.00000 -0.04153 -0.04164 0.18402 D62 2.19816 -0.00025 0.00000 -0.04051 -0.04061 2.15756 D63 -2.43097 -0.00017 0.00000 -0.04363 -0.04361 -2.47457 D64 0.00009 0.00000 0.00000 0.00154 0.00154 0.00163 D65 -2.89206 -0.00001 0.00000 0.00029 0.00030 -2.89176 D66 2.89219 0.00002 0.00000 0.00225 0.00223 2.89442 D67 0.00004 0.00001 0.00000 0.00099 0.00099 0.00103 D68 0.00987 -0.00004 0.00000 -0.00219 -0.00219 0.00768 D69 2.10782 -0.00005 0.00000 -0.00238 -0.00238 2.10544 D70 -2.15706 -0.00006 0.00000 -0.00231 -0.00231 -2.15937 D71 -2.08835 0.00001 0.00000 -0.00051 -0.00050 -2.08885 D72 0.00960 0.00001 0.00000 -0.00070 -0.00070 0.00890 D73 2.02791 0.00000 0.00000 -0.00063 -0.00063 2.02728 D74 2.17583 0.00003 0.00000 -0.00021 -0.00020 2.17563 D75 -2.00940 0.00002 0.00000 -0.00040 -0.00040 -2.00980 D76 0.00890 0.00001 0.00000 -0.00033 -0.00033 0.00857 D77 -0.37042 0.00033 0.00000 0.07293 0.07290 -0.29751 D78 -2.44016 0.00001 0.00000 0.06763 0.06775 -2.37241 D79 1.71479 -0.00014 0.00000 0.07236 0.07222 1.78701 D80 0.37408 -0.00037 0.00000 -0.07578 -0.07580 0.29828 D81 2.44644 -0.00016 0.00000 -0.07320 -0.07333 2.37311 D82 -1.71104 -0.00009 0.00000 -0.07545 -0.07533 -1.78637 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.128199 0.001800 NO RMS Displacement 0.019383 0.001200 NO Predicted change in Energy=-7.345952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545329 0.598354 0.085470 2 6 0 -0.718374 1.272039 1.313830 3 6 0 -0.722768 -1.460905 1.313909 4 6 0 -2.543883 -0.785103 0.082696 5 1 0 -2.218209 1.255046 -0.708969 6 1 0 -2.214493 -1.437614 -0.714265 7 6 0 -1.042104 0.611700 2.484916 8 6 0 -1.045378 -0.799699 2.484755 9 1 0 -0.862145 -2.539562 1.261028 10 1 0 -0.853642 2.351279 1.261673 11 6 0 0.288517 -0.874736 0.350575 12 1 0 1.284862 -1.233489 0.643545 13 1 0 0.122724 -1.270564 -0.660390 14 6 0 0.286836 0.682689 0.346076 15 1 0 1.284891 1.045380 0.628063 16 1 0 0.111521 1.072524 -0.665709 17 8 0 -3.608254 -1.240411 0.857194 18 8 0 -3.609788 1.047820 0.863156 19 1 0 -1.507513 1.152300 3.305210 20 1 0 -1.514141 -1.338319 3.304453 21 6 0 -4.406431 -0.097483 1.130529 22 1 0 -4.701938 -0.100482 2.183447 23 1 0 -5.297125 -0.096232 0.477394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.302279 0.000000 3 C 3.011866 2.732947 0.000000 4 C 1.383461 3.013305 2.299795 0.000000 5 H 1.081381 2.518236 3.701995 2.212465 0.000000 6 H 2.212282 3.700508 2.517792 1.081395 2.692667 7 C 2.831467 1.382856 2.401858 3.158649 3.463815 8 C 3.156102 2.402102 1.382805 2.831187 3.974592 9 H 3.749875 3.814676 1.088909 2.700895 4.485403 10 H 2.705182 1.088934 3.814787 3.752839 2.635754 11 C 3.204834 2.559362 1.514696 2.846451 3.455761 12 H 4.282227 3.277180 2.128776 3.895497 4.504843 13 H 3.341807 3.327134 2.156141 2.810453 3.443985 14 C 2.845380 1.514704 2.559491 3.199493 2.777763 15 H 3.894204 2.129488 3.283678 4.278739 3.755440 16 H 2.801421 2.155715 3.321624 3.325967 2.337269 17 O 2.259740 3.856466 2.929716 1.392852 3.257667 18 O 1.392799 2.934903 3.851203 2.259398 2.109742 19 H 3.427921 2.145384 3.377860 3.900281 4.077901 20 H 3.895627 3.377839 2.145592 3.427264 4.829991 21 C 2.245003 3.938396 3.932165 2.244963 3.162499 22 H 3.088826 4.302190 4.294257 3.088538 4.046287 23 H 2.865037 4.851470 4.846322 2.865427 3.565548 6 7 8 9 10 6 H 0.000000 7 C 3.976046 0.000000 8 C 3.465183 1.411403 0.000000 9 H 2.635321 3.385372 2.134995 0.000000 10 H 4.484636 2.134942 3.385463 4.890849 0.000000 11 C 2.777728 2.921551 2.517863 2.219142 3.541441 12 H 3.759096 3.494302 3.001374 2.587808 4.219698 13 H 2.343799 3.846128 3.387937 2.504430 4.214898 14 C 3.446252 2.519079 2.923391 3.541214 2.218829 15 H 4.495864 3.008469 3.504536 4.226371 2.584600 16 H 3.422497 3.386687 3.843053 4.208028 2.506303 17 O 2.109725 3.558781 3.067820 3.064635 4.544418 18 O 3.257681 3.068111 3.552339 4.536204 3.074762 19 H 4.833596 1.087077 2.167260 4.269078 2.457874 20 H 4.080496 2.167265 1.087086 2.458388 4.268765 21 C 3.162880 3.695403 3.691032 4.306128 4.316938 22 H 4.046238 3.740652 3.734987 4.641549 4.655125 23 H 3.566788 4.757786 4.754127 5.123767 5.133221 11 12 13 14 15 11 C 0.000000 12 H 1.098745 0.000000 13 H 1.098279 1.747051 0.000000 14 C 1.557433 2.180891 2.203430 0.000000 15 H 2.180965 2.278922 2.893845 1.098715 0.000000 16 H 2.203629 2.899754 2.343121 1.098369 1.746820 17 O 3.946544 4.897783 4.027924 4.373932 5.405572 18 O 4.376728 5.404646 4.650564 3.947705 4.900322 19 H 4.008051 4.535836 4.924828 3.492377 3.869893 20 H 3.491402 3.863398 4.289977 4.009987 4.547490 21 C 4.822343 5.823958 5.009667 4.821908 5.826642 22 H 5.372480 6.284647 5.721353 5.373748 6.290815 23 H 5.641060 6.681581 5.661129 5.639556 6.681985 16 17 18 19 20 16 H 0.000000 17 O 4.637416 0.000000 18 O 4.023205 2.288239 0.000000 19 H 4.289036 4.016336 3.223988 0.000000 20 H 4.921090 3.222417 4.005662 2.490628 0.000000 21 C 5.000728 1.420592 1.420510 3.833395 3.825044 22 H 5.715157 2.062652 2.062658 3.610009 3.598742 23 H 5.650321 2.075013 2.074796 4.890454 4.883238 21 22 23 21 C 0.000000 22 H 1.093604 0.000000 23 H 1.104502 1.806899 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755799 -0.692019 -0.890436 2 6 0 -1.105896 -1.367002 0.283862 3 6 0 -1.099557 1.365930 0.290173 4 6 0 0.755419 0.691442 -0.890158 5 1 0 0.450981 -1.346697 -1.695338 6 1 0 0.449337 1.345970 -1.694721 7 6 0 -0.815196 -0.709509 1.465169 8 6 0 -0.810913 0.701885 1.468255 9 1 0 -0.957961 2.444593 0.243695 10 1 0 -0.969967 -2.446229 0.233168 11 6 0 -2.083399 0.782681 -0.702892 12 1 0 -3.087432 1.141559 -0.437628 13 1 0 -1.888585 1.180617 -1.707836 14 6 0 -2.082702 -0.774731 -0.710821 15 1 0 -3.088645 -1.137270 -0.458197 16 1 0 -1.878905 -1.162462 -1.718069 17 8 0 1.797613 1.144207 -0.084633 18 8 0 1.797345 -1.144031 -0.083742 19 1 0 -0.373735 -1.252284 2.297181 20 1 0 -0.365312 1.238325 2.302179 21 6 0 2.586863 0.000058 0.208780 22 1 0 2.852249 0.000497 1.269694 23 1 0 3.495805 -0.000439 -0.418713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533388 0.9990714 0.9274486 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 649.1405143561 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001463 -0.000145 -0.000544 Ang= 0.18 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=164758057. 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) = -500.490585801 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 -0.000095590 -0.000051618 -0.000020790 2 6 -0.000011461 -0.000080743 0.000048613 3 6 -0.000009189 0.000051981 -0.000033180 4 6 0.000054081 0.000050085 0.000035400 5 1 0.000011667 -0.000006020 -0.000003649 6 1 -0.000019586 0.000010255 -0.000021970 7 6 0.000022902 0.000037679 -0.000058026 8 6 0.000010794 -0.000017913 0.000037536 9 1 0.000021427 -0.000002816 0.000003256 10 1 -0.000015515 -0.000004350 -0.000014954 11 6 0.000016611 -0.000099779 0.000031833 12 1 -0.000013400 -0.000036797 -0.000033655 13 1 -0.000011916 -0.000021740 0.000008260 14 6 -0.000040955 0.000098428 0.000018257 15 1 -0.000013003 0.000033606 -0.000003956 16 1 0.000012958 0.000023506 0.000013733 17 8 -0.000044234 0.000010523 0.000026973 18 8 0.000105154 0.000050625 0.000035333 19 1 -0.000000833 0.000003361 0.000002024 20 1 0.000004835 0.000000928 -0.000002028 21 6 0.000014621 -0.000043805 -0.000077094 22 1 0.000010019 0.000011957 0.000000902 23 1 -0.000009387 -0.000017354 0.000007182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105154 RMS 0.000037316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106856 RMS 0.000018323 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 --- -0.03875 0.00078 0.00266 0.00348 0.00502 Eigenvalues --- 0.01345 0.01448 0.01498 0.01603 0.02309 Eigenvalues --- 0.02392 0.02531 0.02824 0.03214 0.03532 Eigenvalues --- 0.03621 0.04080 0.04362 0.04647 0.05174 Eigenvalues --- 0.05189 0.05473 0.07036 0.07200 0.07500 Eigenvalues --- 0.07504 0.07951 0.08524 0.09157 0.09461 Eigenvalues --- 0.09560 0.10205 0.10660 0.10968 0.11804 Eigenvalues --- 0.11868 0.12643 0.14568 0.18598 0.18972 Eigenvalues --- 0.23071 0.25516 0.25800 0.25893 0.28658 Eigenvalues --- 0.29212 0.29885 0.30412 0.31511 0.31912 Eigenvalues --- 0.31959 0.32767 0.33978 0.35268 0.35271 Eigenvalues --- 0.35974 0.36065 0.37442 0.38792 0.39117 Eigenvalues --- 0.41565 0.41594 0.43839 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 -0.56409 -0.56068 -0.17596 0.17292 0.15585 D21 R2 D50 D26 D11 1 -0.15265 0.12320 0.11805 -0.11642 -0.11339 RFO step: Lambda0=1.115009161D-10 Lambda=-1.28896749D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00275462 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35068 -0.00002 0.00000 -0.00156 -0.00156 4.34912 R2 2.61436 -0.00004 0.00000 -0.00014 -0.00014 2.61422 R3 2.04351 0.00000 0.00000 0.00003 0.00003 2.04354 R4 2.63201 -0.00006 0.00000 0.00001 0.00001 2.63202 R5 2.61322 -0.00006 0.00000 -0.00019 -0.00019 2.61303 R6 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05778 R7 2.86238 -0.00005 0.00000 -0.00015 -0.00015 2.86223 R8 4.34598 0.00001 0.00000 0.00132 0.00132 4.34730 R9 2.61312 0.00002 0.00000 -0.00003 -0.00003 2.61309 R10 2.05774 0.00000 0.00000 0.00003 0.00003 2.05777 R11 2.86236 -0.00004 0.00000 -0.00012 -0.00012 2.86224 R12 2.04354 0.00000 0.00000 0.00003 0.00003 2.04357 R13 2.63211 0.00001 0.00000 0.00002 0.00002 2.63213 R14 2.66717 0.00001 0.00000 0.00004 0.00004 2.66721 R15 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R16 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05427 R17 2.07633 -0.00001 0.00000 -0.00004 -0.00004 2.07628 R18 2.07545 0.00000 0.00000 0.00007 0.00007 2.07552 R19 2.94312 0.00011 0.00000 0.00045 0.00045 2.94357 R20 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R21 2.07562 -0.00001 0.00000 -0.00008 -0.00008 2.07554 R22 2.68453 -0.00005 0.00000 -0.00008 -0.00008 2.68445 R23 2.68437 0.00002 0.00000 0.00004 0.00004 2.68441 R24 2.06661 0.00000 0.00000 -0.00005 -0.00005 2.06656 R25 2.08721 0.00000 0.00000 0.00005 0.00005 2.08725 A1 1.86801 0.00000 0.00000 0.00016 0.00016 1.86817 A2 1.54501 0.00000 0.00000 0.00080 0.00080 1.54582 A3 1.78660 -0.00004 0.00000 -0.00153 -0.00153 1.78507 A4 2.22117 0.00000 0.00000 -0.00021 -0.00021 2.22096 A5 1.90141 0.00003 0.00000 0.00021 0.00021 1.90162 A6 2.03244 -0.00001 0.00000 0.00020 0.00020 2.03264 A7 1.69747 0.00002 0.00000 0.00080 0.00080 1.69827 A8 1.73745 -0.00001 0.00000 -0.00095 -0.00095 1.73650 A9 1.64274 -0.00001 0.00000 0.00093 0.00093 1.64367 A10 2.07687 0.00000 0.00000 0.00006 0.00006 2.07693 A11 2.10671 0.00002 0.00000 -0.00048 -0.00048 2.10623 A12 2.02357 -0.00002 0.00000 0.00008 0.00008 2.02365 A13 1.69919 0.00000 0.00000 -0.00048 -0.00048 1.69871 A14 1.73527 0.00001 0.00000 0.00079 0.00079 1.73606 A15 1.64535 -0.00001 0.00000 -0.00109 -0.00109 1.64425 A16 2.07707 0.00000 0.00000 -0.00014 -0.00014 2.07693 A17 2.10508 0.00002 0.00000 0.00085 0.00085 2.10593 A18 2.02407 -0.00002 0.00000 -0.00038 -0.00037 2.02370 A19 1.86879 0.00000 0.00000 -0.00019 -0.00019 1.86860 A20 2.22080 -0.00001 0.00000 -0.00007 -0.00007 2.22074 A21 1.90178 0.00000 0.00000 -0.00020 -0.00020 1.90158 A22 1.54683 0.00001 0.00000 -0.00048 -0.00048 1.54635 A23 1.78377 0.00000 0.00000 0.00085 0.00085 1.78462 A24 2.03232 0.00000 0.00000 0.00025 0.00025 2.03258 A25 2.06913 0.00001 0.00000 -0.00015 -0.00015 2.06898 A26 2.09646 0.00000 0.00000 0.00018 0.00018 2.09664 A27 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 A28 2.06885 -0.00001 0.00000 0.00002 0.00002 2.06887 A29 2.09687 0.00001 0.00000 -0.00014 -0.00014 2.09672 A30 2.09022 0.00001 0.00000 0.00003 0.00003 2.09026 A31 1.88545 0.00000 0.00000 0.00047 0.00047 1.88592 A32 1.92322 -0.00001 0.00000 -0.00045 -0.00045 1.92277 A33 1.96937 -0.00003 0.00000 -0.00021 -0.00021 1.96915 A34 1.83864 -0.00002 0.00000 -0.00037 -0.00037 1.83827 A35 1.90526 0.00003 0.00000 0.00039 0.00039 1.90565 A36 1.93648 0.00002 0.00000 0.00018 0.00018 1.93666 A37 1.96921 0.00000 0.00000 -0.00004 -0.00005 1.96916 A38 1.88643 -0.00001 0.00000 -0.00039 -0.00039 1.88604 A39 1.92252 -0.00001 0.00000 0.00015 0.00016 1.92268 A40 1.90539 0.00002 0.00000 0.00027 0.00027 1.90565 A41 1.93666 0.00001 0.00000 0.00003 0.00003 1.93669 A42 1.83822 -0.00001 0.00000 -0.00003 -0.00003 1.83819 A43 1.84767 -0.00002 0.00000 -0.00035 -0.00035 1.84732 A44 1.84785 -0.00003 0.00000 -0.00052 -0.00052 1.84732 A45 1.87272 0.00002 0.00000 -0.00005 -0.00005 1.87267 A46 1.91226 -0.00001 0.00000 -0.00010 -0.00010 1.91216 A47 1.91796 0.00000 0.00000 0.00004 0.00004 1.91800 A48 1.91237 -0.00002 0.00000 -0.00022 -0.00022 1.91215 A49 1.91775 0.00002 0.00000 0.00023 0.00023 1.91798 A50 1.92990 0.00000 0.00000 0.00009 0.00009 1.92999 D1 -0.99988 0.00000 0.00000 0.00285 0.00285 -0.99703 D2 -3.11396 0.00000 0.00000 0.00281 0.00281 -3.11115 D3 1.12395 0.00002 0.00000 0.00267 0.00267 1.12662 D4 3.03667 0.00000 0.00000 0.00274 0.00274 3.03941 D5 0.92258 0.00000 0.00000 0.00270 0.00270 0.92528 D6 -1.12269 0.00002 0.00000 0.00256 0.00256 -1.12013 D7 0.99855 0.00002 0.00000 0.00247 0.00247 1.00102 D8 -1.11554 0.00001 0.00000 0.00243 0.00243 -1.11310 D9 3.12237 0.00004 0.00000 0.00230 0.00230 3.12467 D10 0.00394 -0.00001 0.00000 -0.00334 -0.00334 0.00060 D11 -1.77026 -0.00002 0.00000 -0.00251 -0.00251 -1.77277 D12 1.92096 -0.00001 0.00000 -0.00255 -0.00255 1.91841 D13 1.77522 0.00000 0.00000 -0.00223 -0.00223 1.77299 D14 0.00101 -0.00002 0.00000 -0.00139 -0.00139 -0.00038 D15 -2.59095 0.00000 0.00000 -0.00143 -0.00143 -2.59238 D16 -1.91579 0.00002 0.00000 -0.00175 -0.00175 -1.91754 D17 2.59319 0.00001 0.00000 -0.00092 -0.00092 2.59228 D18 0.00123 0.00002 0.00000 -0.00096 -0.00096 0.00027 D19 -2.15981 -0.00002 0.00000 -0.00033 -0.00033 -2.16014 D20 -0.18598 -0.00002 0.00000 -0.00078 -0.00078 -0.18676 D21 2.47291 0.00000 0.00000 -0.00051 -0.00051 2.47240 D22 1.15130 0.00000 0.00000 0.00084 0.00084 1.15214 D23 -1.74058 0.00000 0.00000 0.00062 0.00062 -1.73996 D24 2.98695 0.00000 0.00000 0.00022 0.00022 2.98717 D25 0.09507 0.00000 0.00000 0.00001 0.00001 0.09508 D26 -0.58011 -0.00001 0.00000 -0.00065 -0.00065 -0.58076 D27 2.81120 0.00000 0.00000 -0.00087 -0.00086 2.81033 D28 -1.21746 -0.00001 0.00000 0.00343 0.00343 -1.21403 D29 2.95713 -0.00003 0.00000 0.00338 0.00339 2.96051 D30 0.95734 0.00000 0.00000 0.00356 0.00356 0.96090 D31 0.54462 0.00001 0.00000 0.00485 0.00485 0.54948 D32 -1.56398 -0.00001 0.00000 0.00481 0.00481 -1.55917 D33 2.71942 0.00002 0.00000 0.00499 0.00499 2.72441 D34 -3.01008 0.00001 0.00000 0.00401 0.00401 -3.00607 D35 1.16451 -0.00001 0.00000 0.00396 0.00396 1.16847 D36 -0.83528 0.00002 0.00000 0.00414 0.00414 -0.83114 D37 0.99314 0.00000 0.00000 0.00288 0.00288 0.99602 D38 -3.04295 0.00000 0.00000 0.00259 0.00259 -3.04036 D39 -1.00476 0.00000 0.00000 0.00280 0.00280 -1.00196 D40 3.10735 0.00000 0.00000 0.00280 0.00280 3.11015 D41 -0.92874 0.00000 0.00000 0.00251 0.00251 -0.92623 D42 1.10945 0.00000 0.00000 0.00273 0.00273 1.11218 D43 -1.12981 -0.00002 0.00000 0.00230 0.00230 -1.12751 D44 1.11728 -0.00002 0.00000 0.00201 0.00201 1.11930 D45 -3.12772 -0.00002 0.00000 0.00223 0.00223 -3.12549 D46 -1.15350 0.00002 0.00000 0.00094 0.00094 -1.15256 D47 1.73892 0.00001 0.00000 0.00054 0.00054 1.73946 D48 -2.98769 0.00000 0.00000 0.00034 0.00034 -2.98735 D49 -0.09527 -0.00001 0.00000 -0.00006 -0.00006 -0.09533 D50 0.58169 0.00002 0.00000 -0.00046 -0.00046 0.58123 D51 -2.80907 0.00001 0.00000 -0.00086 -0.00086 -2.80993 D52 -2.96615 0.00002 0.00000 0.00430 0.00430 -2.96184 D53 -0.96604 0.00000 0.00000 0.00388 0.00388 -0.96216 D54 1.20917 0.00000 0.00000 0.00362 0.00362 1.21279 D55 1.55163 0.00001 0.00000 0.00538 0.00538 1.55701 D56 -2.73145 -0.00001 0.00000 0.00496 0.00496 -2.72649 D57 -0.55624 0.00000 0.00000 0.00471 0.00471 -0.55154 D58 -1.17455 0.00002 0.00000 0.00456 0.00456 -1.16998 D59 0.82556 0.00000 0.00000 0.00414 0.00414 0.82970 D60 3.00077 0.00000 0.00000 0.00389 0.00389 3.00465 D61 0.18402 0.00000 0.00000 0.00231 0.00231 0.18633 D62 2.15756 0.00000 0.00000 0.00241 0.00241 2.15997 D63 -2.47457 0.00001 0.00000 0.00237 0.00237 -2.47220 D64 0.00163 0.00000 0.00000 -0.00148 -0.00148 0.00015 D65 -2.89176 0.00000 0.00000 -0.00105 -0.00106 -2.89282 D66 2.89442 -0.00001 0.00000 -0.00124 -0.00124 2.89318 D67 0.00103 0.00000 0.00000 -0.00082 -0.00082 0.00021 D68 0.00768 0.00000 0.00000 -0.00636 -0.00636 0.00132 D69 2.10544 0.00000 0.00000 -0.00670 -0.00670 2.09874 D70 -2.15937 0.00001 0.00000 -0.00656 -0.00656 -2.16593 D71 -2.08885 0.00000 0.00000 -0.00709 -0.00709 -2.09594 D72 0.00890 -0.00001 0.00000 -0.00742 -0.00742 0.00148 D73 2.02728 0.00000 0.00000 -0.00728 -0.00728 2.02000 D74 2.17563 -0.00001 0.00000 -0.00697 -0.00697 2.16866 D75 -2.00980 -0.00002 0.00000 -0.00730 -0.00730 -2.01710 D76 0.00857 -0.00001 0.00000 -0.00717 -0.00717 0.00141 D77 -0.29751 -0.00001 0.00000 -0.00283 -0.00283 -0.30034 D78 -2.37241 0.00001 0.00000 -0.00249 -0.00249 -2.37489 D79 1.78701 0.00002 0.00000 -0.00256 -0.00256 1.78445 D80 0.29828 0.00003 0.00000 0.00222 0.00222 0.30050 D81 2.37311 0.00001 0.00000 0.00195 0.00195 2.37506 D82 -1.78637 0.00001 0.00000 0.00207 0.00207 -1.78430 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.013143 0.001800 NO RMS Displacement 0.002755 0.001200 NO Predicted change in Energy=-6.444454D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544835 0.596695 0.084562 2 6 0 -0.720008 1.271604 1.313870 3 6 0 -0.720875 -1.461145 1.314244 4 6 0 -2.544393 -0.786692 0.084542 5 1 0 -2.216853 1.251398 -0.711184 6 1 0 -2.216234 -1.440977 -0.711491 7 6 0 -1.042995 0.611193 2.485002 8 6 0 -1.043547 -0.800233 2.485220 9 1 0 -0.858586 -2.540057 1.261846 10 1 0 -0.857069 2.350588 1.261212 11 6 0 0.287645 -0.874056 0.348673 12 1 0 1.284720 -1.234799 0.636590 13 1 0 0.117352 -1.267638 -0.662460 14 6 0 0.287409 0.683615 0.347707 15 1 0 1.284799 1.045024 0.633696 16 1 0 0.115573 1.075927 -0.663671 17 8 0 -3.608382 -1.239422 0.861088 18 8 0 -3.608847 1.048755 0.861367 19 1 0 -1.509617 1.151139 3.305044 20 1 0 -1.510761 -1.339563 3.305321 21 6 0 -4.406605 -0.095517 1.129937 22 1 0 -4.703937 -0.095702 2.182318 23 1 0 -5.296119 -0.095603 0.475154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301455 0.000000 3 C 3.012250 2.732749 0.000000 4 C 1.383387 3.012675 2.300493 0.000000 5 H 1.081397 2.518293 3.701107 2.212301 0.000000 6 H 2.212190 3.701199 2.517957 1.081409 2.692375 7 C 2.831580 1.382756 2.401879 3.157608 3.464594 8 C 3.157283 2.401926 1.382790 2.831250 3.975278 9 H 3.750820 3.814534 1.088927 2.702273 4.484737 10 H 2.703554 1.088928 3.814534 3.751552 2.635826 11 C 3.202469 2.559458 1.514632 2.845670 3.451574 12 H 4.280724 3.280198 2.129051 3.894568 4.500965 13 H 3.334819 3.324876 2.155789 2.806102 3.434593 14 C 2.845770 1.514625 2.559458 3.201587 2.777580 15 H 3.894695 2.129137 3.281274 4.280125 3.756709 16 H 2.804869 2.155726 3.323932 3.332355 2.339500 17 O 2.259525 3.853956 2.931247 1.392861 3.257695 18 O 1.392805 2.932544 3.852931 2.259511 2.109889 19 H 3.427913 2.145406 3.377784 3.898408 4.079255 20 H 3.897653 3.377775 2.145482 3.427460 4.831559 21 C 2.244583 3.936223 3.934910 2.244640 3.162107 22 H 3.088967 4.300630 4.299160 3.088975 4.046310 23 H 2.863809 4.849072 4.847849 2.863945 3.564224 6 7 8 9 10 6 H 0.000000 7 C 3.975608 0.000000 8 C 3.464781 1.411427 0.000000 9 H 2.635383 3.385336 2.134911 0.000000 10 H 4.484959 2.134882 3.385357 4.890645 0.000000 11 C 2.777546 2.922408 2.518403 2.218848 3.541387 12 H 3.757195 3.498939 3.004514 2.586195 4.222844 13 H 2.340529 3.844858 3.387336 2.504887 4.212074 14 C 3.450220 2.518581 2.922706 3.541330 2.218810 15 H 4.499663 3.005689 3.500616 4.223917 2.585705 16 H 3.431387 3.387093 3.844353 4.210931 2.505188 17 O 2.109906 3.555712 3.067422 3.068166 4.540705 18 O 3.257610 3.067776 3.554775 4.539152 3.070330 19 H 4.832279 1.087081 2.167299 4.268891 2.457996 20 H 4.079553 2.167298 1.087075 2.458111 4.268831 21 C 3.162095 3.694525 3.693721 4.310640 4.312757 22 H 4.046302 3.740831 3.739863 4.648534 4.650932 23 H 3.564246 4.756902 4.756179 5.126982 5.129026 11 12 13 14 15 11 C 0.000000 12 H 1.098722 0.000000 13 H 1.098316 1.746814 0.000000 14 C 1.557672 2.181375 2.203803 0.000000 15 H 2.181381 2.279825 2.896785 1.098724 0.000000 16 H 2.203833 2.897764 2.343566 1.098327 1.746770 17 O 3.946529 4.898252 4.025306 4.374794 5.404964 18 O 4.375238 5.404826 4.644598 3.946895 4.898941 19 H 4.008951 4.541108 4.923271 3.491951 3.867314 20 H 3.491809 3.866241 4.289431 4.009258 4.543017 21 C 4.822082 5.825164 5.005271 4.822105 5.825734 22 H 5.374382 6.288945 5.719356 5.374632 6.290028 23 H 5.639185 6.680665 5.654512 5.639079 6.680917 16 17 18 19 20 16 H 0.000000 17 O 4.642583 0.000000 18 O 4.024648 2.288178 0.000000 19 H 4.289242 4.011549 3.223167 0.000000 20 H 4.922648 3.222471 4.009856 2.490703 0.000000 21 C 5.003939 1.420548 1.420531 3.831159 3.829603 22 H 5.718396 2.062520 2.062502 3.608159 3.606203 23 H 5.652948 2.075024 2.074995 4.888787 4.887353 21 22 23 21 C 0.000000 22 H 1.093578 0.000000 23 H 1.104525 1.806955 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755789 -0.691694 -0.890207 2 6 0 -1.103430 -1.366482 0.286511 3 6 0 -1.102040 1.366266 0.287470 4 6 0 0.755617 0.691693 -0.889955 5 1 0 0.450467 -1.346172 -1.695103 6 1 0 0.450382 1.346203 -1.694874 7 6 0 -0.813787 -0.706370 1.466499 8 6 0 -0.812966 0.705056 1.467023 9 1 0 -0.962683 2.445162 0.239236 10 1 0 -0.965135 -2.445483 0.237555 11 6 0 -2.082776 0.779573 -0.706542 12 1 0 -3.087573 1.140459 -0.447055 13 1 0 -1.883688 1.173323 -1.712336 14 6 0 -2.082816 -0.778098 -0.707821 15 1 0 -3.088015 -1.139363 -0.450418 16 1 0 -1.882332 -1.170242 -1.713977 17 8 0 1.797155 1.144055 -0.083339 18 8 0 1.797165 -1.144123 -0.083517 19 1 0 -0.370806 -1.246573 2.299383 20 1 0 -0.369184 1.244129 2.300204 21 6 0 2.587177 -0.000064 0.207892 22 1 0 2.854427 -0.000150 1.268311 23 1 0 3.494972 -0.000027 -0.421301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533770 0.9991307 0.9275016 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 649.1537526717 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000867 0.000037 -0.000241 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586513 A.U. after 9 cycles NFock= 9 Conv=0.25D-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 0.000009312 0.000017105 -0.000004641 2 6 -0.000000521 0.000006064 -0.000009148 3 6 -0.000001440 -0.000006351 -0.000002058 4 6 0.000009095 -0.000011689 0.000000042 5 1 -0.000004081 -0.000000242 0.000000106 6 1 -0.000003148 -0.000001325 -0.000000286 7 6 0.000000498 -0.000005472 0.000009507 8 6 0.000004802 0.000002621 0.000003156 9 1 0.000002359 -0.000000337 0.000000064 10 1 -0.000002880 -0.000000140 -0.000003490 11 6 0.000000350 0.000006305 -0.000002264 12 1 0.000001540 0.000002132 -0.000000671 13 1 -0.000002679 0.000002628 -0.000001740 14 6 -0.000001470 -0.000003158 -0.000003237 15 1 0.000000753 -0.000003758 0.000001444 16 1 0.000000230 -0.000000879 -0.000002230 17 8 -0.000020861 0.000014912 0.000000913 18 8 0.000006296 -0.000000548 0.000000707 19 1 0.000000760 -0.000000893 -0.000000643 20 1 0.000002103 -0.000000874 0.000001056 21 6 -0.000002707 -0.000016669 0.000013617 22 1 -0.000005825 0.000000968 0.000001372 23 1 0.000007513 -0.000000402 -0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020861 RMS 0.000005886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012013 RMS 0.000003005 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 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 0.00067 0.00263 0.00339 0.00521 Eigenvalues --- 0.01345 0.01447 0.01498 0.01603 0.02310 Eigenvalues --- 0.02397 0.02532 0.02820 0.03212 0.03531 Eigenvalues --- 0.03623 0.04080 0.04362 0.04643 0.05169 Eigenvalues --- 0.05189 0.05473 0.06986 0.07200 0.07493 Eigenvalues --- 0.07504 0.07954 0.08524 0.09151 0.09455 Eigenvalues --- 0.09558 0.10256 0.10661 0.10968 0.11805 Eigenvalues --- 0.11868 0.12645 0.14569 0.18597 0.18969 Eigenvalues --- 0.23044 0.25512 0.25807 0.25893 0.28655 Eigenvalues --- 0.29205 0.29885 0.30412 0.31511 0.31912 Eigenvalues --- 0.31951 0.32775 0.33984 0.35268 0.35271 Eigenvalues --- 0.35974 0.36066 0.37499 0.38792 0.39130 Eigenvalues --- 0.41568 0.41596 0.43839 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D63 1 0.56376 0.56147 0.17524 -0.17315 -0.15529 D21 R2 D50 D26 D11 1 0.15336 -0.12305 -0.11727 0.11696 0.11279 RFO step: Lambda0=8.286185176D-10 Lambda=-5.41574147D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060413 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34912 0.00000 0.00000 -0.00076 -0.00076 4.34836 R2 2.61422 0.00001 0.00000 0.00002 0.00002 2.61425 R3 2.04354 0.00000 0.00000 0.00001 0.00001 2.04356 R4 2.63202 0.00000 0.00000 0.00010 0.00010 2.63212 R5 2.61303 0.00001 0.00000 0.00003 0.00003 2.61306 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R8 4.34730 0.00001 0.00000 0.00093 0.00093 4.34823 R9 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R12 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R13 2.63213 0.00001 0.00000 0.00000 0.00000 2.63213 R14 2.66721 0.00000 0.00000 0.00001 0.00001 2.66722 R15 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R16 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R19 2.94357 -0.00001 0.00000 -0.00001 -0.00001 2.94357 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07552 R22 2.68445 -0.00001 0.00000 -0.00007 -0.00007 2.68438 R23 2.68441 0.00001 0.00000 0.00000 0.00000 2.68441 R24 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R25 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 1.86817 0.00000 0.00000 0.00020 0.00020 1.86837 A2 1.54582 0.00000 0.00000 0.00028 0.00028 1.54610 A3 1.78507 0.00000 0.00000 -0.00027 -0.00027 1.78480 A4 2.22096 0.00000 0.00000 -0.00008 -0.00008 2.22088 A5 1.90162 0.00000 0.00000 -0.00006 -0.00006 1.90156 A6 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A7 1.69827 0.00000 0.00000 0.00021 0.00021 1.69848 A8 1.73650 0.00000 0.00000 -0.00021 -0.00021 1.73629 A9 1.64367 0.00000 0.00000 0.00028 0.00028 1.64395 A10 2.07693 0.00000 0.00000 0.00001 0.00001 2.07694 A11 2.10623 0.00000 0.00000 -0.00017 -0.00017 2.10607 A12 2.02365 0.00000 0.00000 0.00004 0.00004 2.02369 A13 1.69871 0.00000 0.00000 -0.00022 -0.00022 1.69849 A14 1.73606 0.00000 0.00000 0.00018 0.00018 1.73624 A15 1.64425 0.00000 0.00000 -0.00032 -0.00032 1.64393 A16 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A17 2.10593 0.00000 0.00000 0.00015 0.00015 2.10609 A18 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A19 1.86860 0.00000 0.00000 -0.00021 -0.00021 1.86840 A20 2.22074 0.00000 0.00000 0.00016 0.00016 2.22089 A21 1.90158 0.00000 0.00000 -0.00003 -0.00003 1.90155 A22 1.54635 0.00000 0.00000 -0.00031 -0.00031 1.54605 A23 1.78462 0.00001 0.00000 0.00019 0.00019 1.78481 A24 2.03258 0.00000 0.00000 0.00007 0.00007 2.03264 A25 2.06898 0.00000 0.00000 -0.00004 -0.00004 2.06893 A26 2.09664 0.00000 0.00000 0.00004 0.00004 2.09668 A27 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A28 2.06887 0.00000 0.00000 0.00006 0.00006 2.06893 A29 2.09672 0.00000 0.00000 -0.00005 -0.00005 2.09668 A30 2.09026 0.00000 0.00000 -0.00001 -0.00001 2.09025 A31 1.88592 0.00000 0.00000 0.00006 0.00006 1.88598 A32 1.92277 0.00000 0.00000 -0.00004 -0.00004 1.92273 A33 1.96915 0.00000 0.00000 0.00002 0.00002 1.96917 A34 1.83827 0.00000 0.00000 -0.00003 -0.00003 1.83824 A35 1.90565 0.00000 0.00000 -0.00002 -0.00002 1.90563 A36 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A37 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A38 1.88604 0.00000 0.00000 -0.00008 -0.00008 1.88596 A39 1.92268 0.00000 0.00000 0.00006 0.00006 1.92274 A40 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90562 A41 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A42 1.83819 0.00000 0.00000 0.00006 0.00006 1.83825 A43 1.84732 0.00001 0.00000 -0.00008 -0.00008 1.84724 A44 1.84732 0.00000 0.00000 -0.00009 -0.00009 1.84723 A45 1.87267 0.00000 0.00000 -0.00007 -0.00007 1.87260 A46 1.91216 0.00000 0.00000 0.00005 0.00005 1.91221 A47 1.91800 0.00000 0.00000 -0.00004 -0.00004 1.91796 A48 1.91215 0.00000 0.00000 0.00005 0.00005 1.91221 A49 1.91798 0.00000 0.00000 -0.00004 -0.00004 1.91794 A50 1.92999 0.00000 0.00000 0.00004 0.00004 1.93004 D1 -0.99703 0.00000 0.00000 0.00052 0.00052 -0.99650 D2 -3.11115 0.00000 0.00000 0.00050 0.00050 -3.11065 D3 1.12662 0.00000 0.00000 0.00044 0.00044 1.12706 D4 3.03941 0.00000 0.00000 0.00046 0.00046 3.03986 D5 0.92528 0.00000 0.00000 0.00044 0.00044 0.92572 D6 -1.12013 0.00000 0.00000 0.00037 0.00037 -1.11976 D7 1.00102 0.00000 0.00000 0.00041 0.00041 1.00143 D8 -1.11310 0.00000 0.00000 0.00039 0.00039 -1.11271 D9 3.12467 0.00000 0.00000 0.00033 0.00033 3.12500 D10 0.00060 0.00000 0.00000 -0.00061 -0.00061 -0.00001 D11 -1.77277 0.00000 0.00000 -0.00010 -0.00010 -1.77287 D12 1.91841 0.00001 0.00000 -0.00050 -0.00050 1.91791 D13 1.77299 0.00000 0.00000 -0.00009 -0.00009 1.77290 D14 -0.00038 0.00000 0.00000 0.00042 0.00042 0.00004 D15 -2.59238 0.00001 0.00000 0.00002 0.00002 -2.59237 D16 -1.91754 0.00000 0.00000 -0.00037 -0.00037 -1.91791 D17 2.59228 0.00000 0.00000 0.00014 0.00014 2.59242 D18 0.00027 0.00000 0.00000 -0.00026 -0.00026 0.00001 D19 -2.16014 0.00000 0.00000 -0.00042 -0.00042 -2.16056 D20 -0.18676 0.00000 0.00000 -0.00034 -0.00034 -0.18710 D21 2.47240 0.00000 0.00000 -0.00061 -0.00061 2.47179 D22 1.15214 0.00000 0.00000 0.00020 0.00020 1.15233 D23 -1.73996 0.00000 0.00000 0.00027 0.00027 -1.73969 D24 2.98717 0.00000 0.00000 0.00008 0.00008 2.98725 D25 0.09508 0.00000 0.00000 0.00015 0.00015 0.09522 D26 -0.58076 0.00000 0.00000 -0.00022 -0.00022 -0.58098 D27 2.81033 0.00000 0.00000 -0.00015 -0.00015 2.81018 D28 -1.21403 0.00000 0.00000 0.00068 0.00068 -1.21335 D29 2.96051 0.00000 0.00000 0.00076 0.00076 2.96127 D30 0.96090 0.00000 0.00000 0.00070 0.00070 0.96160 D31 0.54948 0.00000 0.00000 0.00106 0.00106 0.55054 D32 -1.55917 0.00000 0.00000 0.00114 0.00114 -1.55803 D33 2.72441 0.00000 0.00000 0.00108 0.00108 2.72549 D34 -3.00607 0.00000 0.00000 0.00076 0.00076 -3.00531 D35 1.16847 0.00000 0.00000 0.00085 0.00085 1.16932 D36 -0.83114 0.00000 0.00000 0.00079 0.00079 -0.83036 D37 0.99602 0.00000 0.00000 0.00051 0.00051 0.99652 D38 -3.04036 0.00000 0.00000 0.00052 0.00052 -3.03984 D39 -1.00196 0.00000 0.00000 0.00053 0.00053 -1.00142 D40 3.11015 0.00000 0.00000 0.00051 0.00051 3.11066 D41 -0.92623 0.00000 0.00000 0.00052 0.00052 -0.92571 D42 1.11218 0.00000 0.00000 0.00054 0.00054 1.11271 D43 -1.12751 0.00000 0.00000 0.00045 0.00045 -1.12706 D44 1.11930 0.00000 0.00000 0.00046 0.00046 1.11976 D45 -3.12549 0.00000 0.00000 0.00048 0.00048 -3.12501 D46 -1.15256 0.00000 0.00000 0.00019 0.00019 -1.15236 D47 1.73946 0.00000 0.00000 0.00020 0.00020 1.73967 D48 -2.98735 0.00000 0.00000 0.00011 0.00011 -2.98724 D49 -0.09533 0.00000 0.00000 0.00012 0.00012 -0.09521 D50 0.58123 0.00000 0.00000 -0.00029 -0.00029 0.58094 D51 -2.80993 0.00000 0.00000 -0.00028 -0.00028 -2.81022 D52 -2.96184 0.00000 0.00000 0.00072 0.00072 -2.96112 D53 -0.96216 0.00000 0.00000 0.00071 0.00071 -0.96145 D54 1.21279 0.00000 0.00000 0.00070 0.00070 1.21349 D55 1.55701 0.00000 0.00000 0.00115 0.00115 1.55817 D56 -2.72649 0.00000 0.00000 0.00114 0.00114 -2.72535 D57 -0.55154 0.00000 0.00000 0.00112 0.00112 -0.55041 D58 -1.16998 0.00000 0.00000 0.00076 0.00076 -1.16923 D59 0.82970 0.00000 0.00000 0.00074 0.00074 0.83044 D60 3.00465 0.00000 0.00000 0.00073 0.00073 3.00538 D61 0.18633 0.00000 0.00000 0.00076 0.00076 0.18709 D62 2.15997 0.00000 0.00000 0.00061 0.00061 2.16058 D63 -2.47220 0.00000 0.00000 0.00037 0.00037 -2.47183 D64 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D65 -2.89282 0.00000 0.00000 -0.00016 -0.00016 -2.89297 D66 2.89318 0.00000 0.00000 -0.00021 -0.00021 2.89297 D67 0.00021 0.00000 0.00000 -0.00022 -0.00022 0.00000 D68 0.00132 0.00000 0.00000 -0.00140 -0.00140 -0.00008 D69 2.09874 0.00000 0.00000 -0.00151 -0.00151 2.09723 D70 -2.16593 0.00000 0.00000 -0.00147 -0.00147 -2.16740 D71 -2.09594 0.00000 0.00000 -0.00147 -0.00147 -2.09741 D72 0.00148 0.00000 0.00000 -0.00158 -0.00158 -0.00010 D73 2.02000 0.00000 0.00000 -0.00154 -0.00154 2.01845 D74 2.16866 0.00000 0.00000 -0.00143 -0.00143 2.16722 D75 -2.01710 0.00000 0.00000 -0.00155 -0.00155 -2.01865 D76 0.00141 0.00000 0.00000 -0.00150 -0.00150 -0.00010 D77 -0.30034 0.00000 0.00000 -0.00098 -0.00098 -0.30132 D78 -2.37489 0.00000 0.00000 -0.00103 -0.00103 -2.37592 D79 1.78445 -0.00001 0.00000 -0.00109 -0.00109 1.78336 D80 0.30050 0.00000 0.00000 0.00082 0.00082 0.30132 D81 2.37506 0.00001 0.00000 0.00087 0.00087 2.37593 D82 -1.78430 0.00001 0.00000 0.00093 0.00093 -1.78337 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002751 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-2.666362D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544698 0.596439 0.084588 2 6 0 -0.720366 1.271499 1.313794 3 6 0 -0.720300 -1.461282 1.314407 4 6 0 -2.544636 -0.786961 0.084930 5 1 0 -2.216765 1.250781 -0.711485 6 1 0 -2.216616 -1.441677 -0.710798 7 6 0 -1.043064 0.611080 2.485022 8 6 0 -1.043026 -0.800354 2.485338 9 1 0 -0.857679 -2.540243 1.262121 10 1 0 -0.857791 2.350430 1.261029 11 6 0 0.287506 -0.873917 0.348266 12 1 0 1.284792 -1.234917 0.635134 13 1 0 0.116282 -1.267050 -0.662891 14 6 0 0.287510 0.683751 0.347961 15 1 0 1.284771 1.044853 0.634790 16 1 0 0.116386 1.076491 -0.663364 17 8 0 -3.608528 -1.239162 0.861922 18 8 0 -3.608618 1.048929 0.861363 19 1 0 -1.509942 1.150874 3.305012 20 1 0 -1.509873 -1.339811 3.305569 21 6 0 -4.406789 -0.095093 1.129765 22 1 0 -4.704983 -0.094849 2.181898 23 1 0 -5.295739 -0.095279 0.474215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301052 0.000000 3 C 3.012491 2.732781 0.000000 4 C 1.383400 3.012528 2.300984 0.000000 5 H 1.081404 2.518213 3.701207 2.212276 0.000000 6 H 2.212282 3.701224 2.518095 1.081403 2.692458 7 C 2.831467 1.382773 2.401916 3.157480 3.464744 8 C 3.157476 2.401916 1.382771 2.831426 3.975487 9 H 3.751185 3.814564 1.088927 2.702887 4.484874 10 H 2.702990 1.088927 3.814564 3.751250 2.635688 11 C 3.202008 2.559465 1.514629 2.845687 3.450911 12 H 4.280416 3.280756 2.129095 3.894600 4.500332 13 H 3.333486 3.324379 2.155760 2.805388 3.432921 14 C 2.845768 1.514628 2.559466 3.202066 2.777651 15 H 3.894693 2.129082 3.280686 4.280449 3.757076 16 H 2.805575 2.155769 3.324443 3.333681 2.340147 17 O 2.259516 3.853451 2.931884 1.392864 3.257672 18 O 1.392858 2.931933 3.853413 2.259513 2.109940 19 H 3.427718 2.145444 3.377781 3.898042 4.079440 20 H 3.898031 3.377784 2.145439 3.427666 4.831934 21 C 2.244548 3.935881 3.935831 2.244544 3.161927 22 H 3.089243 4.300893 4.300858 3.089238 4.046432 23 H 2.863304 4.848403 4.848354 2.863309 3.563403 6 7 8 9 10 6 H 0.000000 7 C 3.975463 0.000000 8 C 3.464664 1.411434 0.000000 9 H 2.635520 3.385364 2.134906 0.000000 10 H 4.484928 2.134906 3.385363 4.890673 0.000000 11 C 2.777516 2.922561 2.518493 2.218833 3.541363 12 H 3.756879 3.499815 3.005135 2.585956 4.223401 13 H 2.339914 3.844582 3.387203 2.505053 4.211466 14 C 3.450951 2.518480 2.922546 3.541367 2.218835 15 H 4.500350 3.005052 3.499709 4.223334 2.585977 16 H 3.433120 3.387222 3.844622 4.211539 2.505041 17 O 2.109948 3.555201 3.067545 3.069224 4.539935 18 O 3.257680 3.067580 3.555194 4.539870 3.069314 19 H 4.831919 1.087077 2.167296 4.268864 2.458069 20 H 4.079347 2.167298 1.087078 2.458063 4.268867 21 C 3.161933 3.694598 3.694573 4.311897 4.311984 22 H 4.046431 3.741640 3.741623 4.650557 4.650621 23 H 3.563432 4.756841 4.756818 5.127867 5.127959 11 12 13 14 15 11 C 0.000000 12 H 1.098724 0.000000 13 H 1.098321 1.746803 0.000000 14 C 1.557668 2.181359 2.203807 0.000000 15 H 2.181356 2.279770 2.897281 1.098724 0.000000 16 H 2.203808 2.897220 2.343542 1.098320 1.746806 17 O 3.946685 4.898574 4.024927 4.375027 5.404876 18 O 4.374973 5.404868 4.643489 3.946740 4.898634 19 H 4.009108 4.542113 4.922928 3.491875 3.866750 20 H 3.491887 3.866831 4.289330 4.009094 4.541995 21 C 4.822210 5.825629 5.004525 4.822268 5.825662 22 H 5.375323 6.290440 5.719394 5.375363 6.290439 23 H 5.638685 6.680424 5.652966 5.638750 6.680480 16 17 18 19 20 16 H 0.000000 17 O 4.643676 0.000000 18 O 4.025072 2.288091 0.000000 19 H 4.289346 4.010615 3.222771 0.000000 20 H 4.922973 3.222715 4.010604 2.490685 0.000000 21 C 5.004701 1.420512 1.420529 3.830908 3.830870 22 H 5.719541 2.062523 2.062536 3.608532 3.608503 23 H 5.653161 2.074962 2.074964 4.888617 4.888579 21 22 23 21 C 0.000000 22 H 1.093573 0.000000 23 H 1.104526 1.806979 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755759 -0.691677 -0.890008 2 6 0 -1.102842 -1.366395 0.286938 3 6 0 -1.102774 1.366386 0.286995 4 6 0 0.755763 0.691722 -0.889949 5 1 0 0.450570 -1.346165 -1.694955 6 1 0 0.450550 1.346292 -1.694819 7 6 0 -0.813558 -0.705753 1.466738 8 6 0 -0.813526 0.705681 1.466767 9 1 0 -0.963902 2.445329 0.238419 10 1 0 -0.964032 -2.445344 0.238322 11 6 0 -2.082719 0.778874 -0.707308 12 1 0 -3.087742 1.139982 -0.449000 13 1 0 -1.882776 1.171792 -1.713263 14 6 0 -2.082801 -0.778794 -0.707297 15 1 0 -3.087838 -1.139788 -0.448882 16 1 0 -1.882996 -1.171750 -1.713265 17 8 0 1.797146 1.144030 -0.083096 18 8 0 1.797125 -1.144061 -0.083188 19 1 0 -0.370226 -1.245404 2.299788 20 1 0 -0.370173 1.245281 2.299838 21 6 0 2.587401 -0.000024 0.207580 22 1 0 2.855542 -0.000068 1.267770 23 1 0 3.494641 -0.000016 -0.422415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534204 0.9990922 0.9274645 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 649.1502422292 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000182 0.000014 -0.000062 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586537 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 -0.000001646 -0.000000210 0.000002953 2 6 0.000000033 0.000000557 0.000000521 3 6 -0.000000572 -0.000001125 -0.000002958 4 6 -0.000002995 -0.000001330 0.000005229 5 1 -0.000000083 0.000000554 0.000001654 6 1 -0.000003273 0.000000353 -0.000000179 7 6 -0.000000016 -0.000001068 -0.000001736 8 6 0.000001960 0.000001436 0.000001537 9 1 0.000000584 0.000000024 -0.000000200 10 1 -0.000000520 -0.000000144 -0.000001200 11 6 0.000001341 0.000002609 -0.000001201 12 1 -0.000000195 0.000000933 -0.000001287 13 1 -0.000000406 0.000000098 -0.000001192 14 6 0.000000052 -0.000003349 -0.000001224 15 1 0.000000187 -0.000000608 -0.000001762 16 1 -0.000001156 -0.000000355 -0.000000940 17 8 0.000003059 -0.000005580 -0.000001112 18 8 -0.000002972 0.000000923 0.000002186 19 1 0.000001656 0.000000283 0.000000253 20 1 0.000002144 0.000000168 0.000000387 21 6 0.000001449 0.000006035 -0.000002235 22 1 0.000002181 0.000000398 0.000000596 23 1 -0.000000813 -0.000000601 0.000001910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006035 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003810 RMS 0.000001011 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03869 0.00069 0.00258 0.00335 0.00533 Eigenvalues --- 0.01346 0.01447 0.01498 0.01604 0.02311 Eigenvalues --- 0.02403 0.02533 0.02817 0.03211 0.03526 Eigenvalues --- 0.03624 0.04080 0.04362 0.04640 0.05164 Eigenvalues --- 0.05190 0.05471 0.06943 0.07198 0.07489 Eigenvalues --- 0.07504 0.07957 0.08524 0.09146 0.09451 Eigenvalues --- 0.09556 0.10287 0.10663 0.10968 0.11805 Eigenvalues --- 0.11868 0.12648 0.14569 0.18596 0.18964 Eigenvalues --- 0.23022 0.25509 0.25816 0.25893 0.28653 Eigenvalues --- 0.29203 0.29885 0.30411 0.31511 0.31913 Eigenvalues --- 0.31946 0.32781 0.33988 0.35268 0.35271 Eigenvalues --- 0.35974 0.36066 0.37538 0.38792 0.39140 Eigenvalues --- 0.41569 0.41599 0.43838 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D63 1 0.56556 0.56001 0.17491 -0.17312 -0.15511 D21 R2 D26 D50 D11 1 0.15375 -0.12287 0.11723 -0.11676 0.11243 RFO step: Lambda0=1.029618404D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34836 0.00000 0.00000 -0.00001 -0.00001 4.34835 R2 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R3 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R4 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R5 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34823 0.00000 0.00000 0.00005 0.00005 4.34828 R9 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R14 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R19 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94355 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R22 2.68438 0.00000 0.00000 0.00003 0.00003 2.68441 R23 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68439 R24 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R25 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 1.86837 0.00000 0.00000 0.00000 0.00000 1.86837 A2 1.54610 0.00000 0.00000 -0.00003 -0.00003 1.54607 A3 1.78480 0.00000 0.00000 0.00002 0.00002 1.78482 A4 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A5 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A6 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A7 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A8 1.73629 0.00000 0.00000 -0.00002 -0.00002 1.73627 A9 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A10 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A11 2.10607 0.00000 0.00000 0.00000 0.00000 2.10606 A12 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A13 1.69849 0.00000 0.00000 -0.00001 -0.00001 1.69849 A14 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A15 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A16 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A17 2.10609 0.00000 0.00000 -0.00001 -0.00001 2.10608 A18 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A19 1.86840 0.00000 0.00000 0.00000 0.00000 1.86839 A20 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22088 A21 1.90155 0.00000 0.00000 0.00000 0.00000 1.90155 A22 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A23 1.78481 0.00000 0.00000 0.00002 0.00002 1.78483 A24 2.03264 0.00000 0.00000 0.00000 0.00000 2.03265 A25 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A26 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A27 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A29 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A30 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A31 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88598 A32 1.92273 0.00000 0.00000 0.00001 0.00001 1.92273 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A35 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A36 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.88596 0.00000 0.00000 0.00000 0.00000 1.88597 A39 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A40 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A41 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84721 A44 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A45 1.87260 0.00000 0.00000 0.00001 0.00001 1.87261 A46 1.91221 0.00000 0.00000 -0.00002 -0.00002 1.91219 A47 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A48 1.91221 0.00000 0.00000 0.00000 0.00000 1.91221 A49 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A50 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -0.99650 0.00000 0.00000 0.00004 0.00004 -0.99646 D2 -3.11065 0.00000 0.00000 0.00004 0.00004 -3.11061 D3 1.12706 0.00000 0.00000 0.00004 0.00004 1.12710 D4 3.03986 0.00000 0.00000 0.00005 0.00005 3.03991 D5 0.92572 0.00000 0.00000 0.00004 0.00004 0.92576 D6 -1.11976 0.00000 0.00000 0.00005 0.00005 -1.11971 D7 1.00143 0.00000 0.00000 0.00006 0.00006 1.00149 D8 -1.11271 0.00000 0.00000 0.00005 0.00005 -1.11266 D9 3.12500 0.00000 0.00000 0.00005 0.00005 3.12505 D10 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D11 -1.77287 0.00000 0.00000 -0.00004 -0.00004 -1.77291 D12 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 D13 1.77290 0.00000 0.00000 -0.00009 -0.00009 1.77281 D14 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D15 -2.59237 0.00000 0.00000 -0.00006 -0.00006 -2.59243 D16 -1.91791 0.00000 0.00000 -0.00007 -0.00007 -1.91798 D17 2.59242 0.00000 0.00000 -0.00006 -0.00006 2.59236 D18 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D19 -2.16056 0.00000 0.00000 -0.00004 -0.00004 -2.16060 D20 -0.18710 0.00000 0.00000 -0.00003 -0.00003 -0.18713 D21 2.47179 0.00000 0.00000 -0.00001 -0.00001 2.47178 D22 1.15233 0.00000 0.00000 0.00001 0.00001 1.15235 D23 -1.73969 0.00000 0.00000 -0.00001 -0.00001 -1.73970 D24 2.98725 0.00000 0.00000 0.00000 0.00000 2.98725 D25 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D26 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D27 2.81018 0.00000 0.00000 -0.00001 -0.00001 2.81017 D28 -1.21335 0.00000 0.00000 -0.00002 -0.00002 -1.21337 D29 2.96127 0.00000 0.00000 -0.00002 -0.00002 2.96125 D30 0.96160 0.00000 0.00000 -0.00002 -0.00002 0.96158 D31 0.55054 0.00000 0.00000 -0.00001 -0.00001 0.55053 D32 -1.55803 0.00000 0.00000 -0.00001 -0.00001 -1.55803 D33 2.72549 0.00000 0.00000 -0.00001 -0.00001 2.72548 D34 -3.00531 0.00000 0.00000 0.00001 0.00001 -3.00530 D35 1.16932 0.00000 0.00000 0.00001 0.00001 1.16933 D36 -0.83036 0.00000 0.00000 0.00001 0.00001 -0.83035 D37 0.99652 0.00000 0.00000 0.00004 0.00004 0.99656 D38 -3.03984 0.00000 0.00000 0.00002 0.00002 -3.03982 D39 -1.00142 0.00000 0.00000 0.00003 0.00003 -1.00140 D40 3.11066 0.00000 0.00000 0.00004 0.00004 3.11070 D41 -0.92571 0.00000 0.00000 0.00003 0.00003 -0.92568 D42 1.11271 0.00000 0.00000 0.00003 0.00003 1.11274 D43 -1.12706 0.00000 0.00000 0.00004 0.00004 -1.12702 D44 1.11976 0.00000 0.00000 0.00003 0.00003 1.11979 D45 -3.12501 0.00000 0.00000 0.00003 0.00003 -3.12497 D46 -1.15236 0.00000 0.00000 0.00002 0.00002 -1.15234 D47 1.73967 0.00000 0.00000 0.00002 0.00002 1.73969 D48 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D49 -0.09521 0.00000 0.00000 0.00000 0.00000 -0.09521 D50 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D51 -2.81022 0.00000 0.00000 0.00002 0.00002 -2.81020 D52 -2.96112 0.00000 0.00000 -0.00002 -0.00002 -2.96114 D53 -0.96145 0.00000 0.00000 -0.00002 -0.00002 -0.96147 D54 1.21349 0.00000 0.00000 -0.00001 -0.00001 1.21347 D55 1.55817 0.00000 0.00000 -0.00002 -0.00002 1.55815 D56 -2.72535 0.00000 0.00000 -0.00002 -0.00002 -2.72537 D57 -0.55041 0.00000 0.00000 -0.00001 -0.00001 -0.55042 D58 -1.16923 0.00000 0.00000 0.00000 0.00000 -1.16923 D59 0.83044 0.00000 0.00000 0.00000 0.00000 0.83044 D60 3.00538 0.00000 0.00000 0.00001 0.00001 3.00539 D61 0.18709 0.00000 0.00000 0.00010 0.00010 0.18719 D62 2.16058 0.00000 0.00000 0.00010 0.00010 2.16068 D63 -2.47183 0.00000 0.00000 0.00012 0.00012 -2.47171 D64 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D65 -2.89297 0.00000 0.00000 -0.00002 -0.00002 -2.89300 D66 2.89297 0.00000 0.00000 0.00000 0.00000 2.89297 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D69 2.09723 0.00000 0.00000 0.00001 0.00001 2.09724 D70 -2.16740 0.00000 0.00000 0.00001 0.00001 -2.16739 D71 -2.09741 0.00000 0.00000 0.00001 0.00001 -2.09740 D72 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D73 2.01845 0.00000 0.00000 0.00002 0.00002 2.01847 D74 2.16722 0.00000 0.00000 0.00001 0.00001 2.16724 D75 -2.01865 0.00000 0.00000 0.00002 0.00002 -2.01863 D76 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D77 -0.30132 0.00000 0.00000 -0.00012 -0.00012 -0.30144 D78 -2.37592 0.00000 0.00000 -0.00011 -0.00011 -2.37604 D79 1.78336 0.00000 0.00000 -0.00011 -0.00011 1.78325 D80 0.30132 0.00000 0.00000 0.00009 0.00009 0.30142 D81 2.37593 0.00000 0.00000 0.00007 0.00007 2.37601 D82 -1.78337 0.00000 0.00000 0.00009 0.00009 -1.78327 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-8.957473D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3011 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3834 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0814 -DE/DX = 0.0 ! ! R4 R(1,18) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3828 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,4) 2.301 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3828 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(4,17) 1.3929 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4114 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,20) 1.0871 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0987 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0983 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0987 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0983 -DE/DX = 0.0 ! ! R22 R(17,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(18,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.0498 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.5852 -DE/DX = 0.0 ! ! A3 A(2,1,18) 102.2615 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.2471 -DE/DX = 0.0 ! ! A5 A(4,1,18) 108.9511 -DE/DX = 0.0 ! ! A6 A(5,1,18) 116.4617 -DE/DX = 0.0 ! ! A7 A(1,2,7) 97.3155 -DE/DX = 0.0 ! ! A8 A(1,2,10) 99.4819 -DE/DX = 0.0 ! ! A9 A(1,2,14) 94.1913 -DE/DX = 0.0 ! ! A10 A(7,2,10) 119.0001 -DE/DX = 0.0 ! ! A11 A(7,2,14) 120.6687 -DE/DX = 0.0 ! ! A12 A(10,2,14) 115.9486 -DE/DX = 0.0 ! ! A13 A(4,3,8) 97.3165 -DE/DX = 0.0 ! ! A14 A(4,3,9) 99.4794 -DE/DX = 0.0 ! ! A15 A(4,3,11) 94.1902 -DE/DX = 0.0 ! ! A16 A(8,3,9) 119.0003 -DE/DX = 0.0 ! ! A17 A(8,3,11) 120.6698 -DE/DX = 0.0 ! ! A18 A(9,3,11) 115.9484 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.0512 -DE/DX = 0.0 ! ! A20 A(1,4,6) 127.2478 -DE/DX = 0.0 ! ! A21 A(1,4,17) 108.951 -DE/DX = 0.0 ! ! A22 A(3,4,6) 88.582 -DE/DX = 0.0 ! ! A23 A(3,4,17) 102.2619 -DE/DX = 0.0 ! ! A24 A(6,4,17) 116.4619 -DE/DX = 0.0 ! ! A25 A(2,7,8) 118.541 -DE/DX = 0.0 ! ! A26 A(2,7,19) 120.131 -DE/DX = 0.0 ! ! A27 A(8,7,19) 119.762 -DE/DX = 0.0 ! ! A28 A(3,8,7) 118.5412 -DE/DX = 0.0 ! ! A29 A(3,8,20) 120.1306 -DE/DX = 0.0 ! ! A30 A(7,8,20) 119.7622 -DE/DX = 0.0 ! ! A31 A(3,11,12) 108.0587 -DE/DX = 0.0 ! ! A32 A(3,11,13) 110.1643 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.8252 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.3236 -DE/DX = 0.0 ! ! A35 A(12,11,14) 109.1845 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.9627 -DE/DX = 0.0 ! ! A37 A(2,14,11) 112.8252 -DE/DX = 0.0 ! ! A38 A(2,14,15) 108.0578 -DE/DX = 0.0 ! ! A39 A(2,14,16) 110.165 -DE/DX = 0.0 ! ! A40 A(11,14,15) 109.1843 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.9629 -DE/DX = 0.0 ! ! A42 A(15,14,16) 105.3239 -DE/DX = 0.0 ! ! A43 A(4,17,21) 105.8391 -DE/DX = 0.0 ! ! A44 A(1,18,21) 105.8388 -DE/DX = 0.0 ! ! A45 A(17,21,18) 107.2921 -DE/DX = 0.0 ! ! A46 A(17,21,22) 109.5617 -DE/DX = 0.0 ! ! A47 A(17,21,23) 109.8908 -DE/DX = 0.0 ! ! A48 A(18,21,22) 109.5615 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.8898 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5829 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.0955 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -178.2269 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 64.5759 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 174.1712 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 53.0399 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -64.1574 -DE/DX = 0.0 ! ! D7 D(18,1,2,7) 57.3779 -DE/DX = 0.0 ! ! D8 D(18,1,2,10) -63.7534 -DE/DX = 0.0 ! ! D9 D(18,1,2,14) 179.0493 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0005 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -101.5778 -DE/DX = 0.0 ! ! D12 D(2,1,4,17) 109.888 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 101.5796 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0023 -DE/DX = 0.0 ! ! D15 D(5,1,4,17) -148.5319 -DE/DX = 0.0 ! ! D16 D(18,1,4,3) -109.888 -DE/DX = 0.0 ! ! D17 D(18,1,4,6) 148.5347 -DE/DX = 0.0 ! ! D18 D(18,1,4,17) 0.0006 -DE/DX = 0.0 ! ! D19 D(2,1,18,21) -123.7909 -DE/DX = 0.0 ! ! D20 D(4,1,18,21) -10.7201 -DE/DX = 0.0 ! ! D21 D(5,1,18,21) 141.6232 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) 66.0239 -DE/DX = 0.0 ! ! D23 D(1,2,7,19) -99.6771 -DE/DX = 0.0 ! ! D24 D(10,2,7,8) 171.1568 -DE/DX = 0.0 ! ! D25 D(10,2,7,19) 5.4558 -DE/DX = 0.0 ! ! D26 D(14,2,7,8) -33.2875 -DE/DX = 0.0 ! ! D27 D(14,2,7,19) 161.0115 -DE/DX = 0.0 ! ! D28 D(1,2,14,11) -69.52 -DE/DX = 0.0 ! ! D29 D(1,2,14,15) 169.6683 -DE/DX = 0.0 ! ! D30 D(1,2,14,16) 55.0955 -DE/DX = 0.0 ! ! D31 D(7,2,14,11) 31.5434 -DE/DX = 0.0 ! ! D32 D(7,2,14,15) -89.2683 -DE/DX = 0.0 ! ! D33 D(7,2,14,16) 156.1589 -DE/DX = 0.0 ! ! D34 D(10,2,14,11) -172.1913 -DE/DX = 0.0 ! ! D35 D(10,2,14,15) 66.9969 -DE/DX = 0.0 ! ! D36 D(10,2,14,16) -47.5758 -DE/DX = 0.0 ! ! D37 D(8,3,4,1) 57.0966 -DE/DX = 0.0 ! ! D38 D(8,3,4,6) -174.1702 -DE/DX = 0.0 ! ! D39 D(8,3,4,17) -57.3774 -DE/DX = 0.0 ! ! D40 D(9,3,4,1) 178.2278 -DE/DX = 0.0 ! ! D41 D(9,3,4,6) -53.039 -DE/DX = 0.0 ! ! D42 D(9,3,4,17) 63.7538 -DE/DX = 0.0 ! ! D43 D(11,3,4,1) -64.5758 -DE/DX = 0.0 ! ! D44 D(11,3,4,6) 64.1573 -DE/DX = 0.0 ! ! D45 D(11,3,4,17) -179.0499 -DE/DX = 0.0 ! ! D46 D(4,3,8,7) -66.0254 -DE/DX = 0.0 ! ! D47 D(4,3,8,20) 99.6756 -DE/DX = 0.0 ! ! D48 D(9,3,8,7) -171.156 -DE/DX = 0.0 ! ! D49 D(9,3,8,20) -5.455 -DE/DX = 0.0 ! ! D50 D(11,3,8,7) 33.2855 -DE/DX = 0.0 ! ! D51 D(11,3,8,20) -161.0135 -DE/DX = 0.0 ! ! D52 D(4,3,11,12) -169.6597 -DE/DX = 0.0 ! ! D53 D(4,3,11,13) -55.0871 -DE/DX = 0.0 ! ! D54 D(4,3,11,14) 69.5277 -DE/DX = 0.0 ! ! D55 D(8,3,11,12) 89.2763 -DE/DX = 0.0 ! ! D56 D(8,3,11,13) -156.1512 -DE/DX = 0.0 ! ! D57 D(8,3,11,14) -31.5364 -DE/DX = 0.0 ! ! D58 D(9,3,11,12) -66.9918 -DE/DX = 0.0 ! ! D59 D(9,3,11,13) 47.5808 -DE/DX = 0.0 ! ! D60 D(9,3,11,14) 172.1956 -DE/DX = 0.0 ! ! D61 D(1,4,17,21) 10.7194 -DE/DX = 0.0 ! ! D62 D(3,4,17,21) 123.7919 -DE/DX = 0.0 ! ! D63 D(6,4,17,21) -141.6257 -DE/DX = 0.0 ! ! D64 D(2,7,8,3) -0.0003 -DE/DX = 0.0 ! ! D65 D(2,7,8,20) -165.7552 -DE/DX = 0.0 ! ! D66 D(19,7,8,3) 165.7548 -DE/DX = 0.0 ! ! D67 D(19,7,8,20) -0.0001 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) -0.0044 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 120.1626 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -124.1828 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -120.1729 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) -0.0058 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 115.6488 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 124.1728 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -115.6601 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -0.0055 -DE/DX = 0.0 ! ! D77 D(4,17,21,18) -17.2642 -DE/DX = 0.0 ! ! D78 D(4,17,21,22) -136.1305 -DE/DX = 0.0 ! ! D79 D(4,17,21,23) 102.179 -DE/DX = 0.0 ! ! D80 D(1,18,21,17) 17.2645 -DE/DX = 0.0 ! ! D81 D(1,18,21,22) 136.1309 -DE/DX = 0.0 ! ! D82 D(1,18,21,23) -102.1793 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544698 0.596439 0.084588 2 6 0 -0.720366 1.271499 1.313794 3 6 0 -0.720300 -1.461282 1.314407 4 6 0 -2.544636 -0.786961 0.084930 5 1 0 -2.216765 1.250781 -0.711485 6 1 0 -2.216616 -1.441677 -0.710798 7 6 0 -1.043064 0.611080 2.485022 8 6 0 -1.043026 -0.800354 2.485338 9 1 0 -0.857679 -2.540243 1.262121 10 1 0 -0.857791 2.350430 1.261029 11 6 0 0.287506 -0.873917 0.348266 12 1 0 1.284792 -1.234917 0.635134 13 1 0 0.116282 -1.267050 -0.662891 14 6 0 0.287510 0.683751 0.347961 15 1 0 1.284771 1.044853 0.634790 16 1 0 0.116386 1.076491 -0.663364 17 8 0 -3.608528 -1.239162 0.861922 18 8 0 -3.608618 1.048929 0.861363 19 1 0 -1.509942 1.150874 3.305012 20 1 0 -1.509873 -1.339811 3.305569 21 6 0 -4.406789 -0.095093 1.129765 22 1 0 -4.704983 -0.094849 2.181898 23 1 0 -5.295739 -0.095279 0.474215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301052 0.000000 3 C 3.012491 2.732781 0.000000 4 C 1.383400 3.012528 2.300984 0.000000 5 H 1.081404 2.518213 3.701207 2.212276 0.000000 6 H 2.212282 3.701224 2.518095 1.081403 2.692458 7 C 2.831467 1.382773 2.401916 3.157480 3.464744 8 C 3.157476 2.401916 1.382771 2.831426 3.975487 9 H 3.751185 3.814564 1.088927 2.702887 4.484874 10 H 2.702990 1.088927 3.814564 3.751250 2.635688 11 C 3.202008 2.559465 1.514629 2.845687 3.450911 12 H 4.280416 3.280756 2.129095 3.894600 4.500332 13 H 3.333486 3.324379 2.155760 2.805388 3.432921 14 C 2.845768 1.514628 2.559466 3.202066 2.777651 15 H 3.894693 2.129082 3.280686 4.280449 3.757076 16 H 2.805575 2.155769 3.324443 3.333681 2.340147 17 O 2.259516 3.853451 2.931884 1.392864 3.257672 18 O 1.392858 2.931933 3.853413 2.259513 2.109940 19 H 3.427718 2.145444 3.377781 3.898042 4.079440 20 H 3.898031 3.377784 2.145439 3.427666 4.831934 21 C 2.244548 3.935881 3.935831 2.244544 3.161927 22 H 3.089243 4.300893 4.300858 3.089238 4.046432 23 H 2.863304 4.848403 4.848354 2.863309 3.563403 6 7 8 9 10 6 H 0.000000 7 C 3.975463 0.000000 8 C 3.464664 1.411434 0.000000 9 H 2.635520 3.385364 2.134906 0.000000 10 H 4.484928 2.134906 3.385363 4.890673 0.000000 11 C 2.777516 2.922561 2.518493 2.218833 3.541363 12 H 3.756879 3.499815 3.005135 2.585956 4.223401 13 H 2.339914 3.844582 3.387203 2.505053 4.211466 14 C 3.450951 2.518480 2.922546 3.541367 2.218835 15 H 4.500350 3.005052 3.499709 4.223334 2.585977 16 H 3.433120 3.387222 3.844622 4.211539 2.505041 17 O 2.109948 3.555201 3.067545 3.069224 4.539935 18 O 3.257680 3.067580 3.555194 4.539870 3.069314 19 H 4.831919 1.087077 2.167296 4.268864 2.458069 20 H 4.079347 2.167298 1.087078 2.458063 4.268867 21 C 3.161933 3.694598 3.694573 4.311897 4.311984 22 H 4.046431 3.741640 3.741623 4.650557 4.650621 23 H 3.563432 4.756841 4.756818 5.127867 5.127959 11 12 13 14 15 11 C 0.000000 12 H 1.098724 0.000000 13 H 1.098321 1.746803 0.000000 14 C 1.557668 2.181359 2.203807 0.000000 15 H 2.181356 2.279770 2.897281 1.098724 0.000000 16 H 2.203808 2.897220 2.343542 1.098320 1.746806 17 O 3.946685 4.898574 4.024927 4.375027 5.404876 18 O 4.374973 5.404868 4.643489 3.946740 4.898634 19 H 4.009108 4.542113 4.922928 3.491875 3.866750 20 H 3.491887 3.866831 4.289330 4.009094 4.541995 21 C 4.822210 5.825629 5.004525 4.822268 5.825662 22 H 5.375323 6.290440 5.719394 5.375363 6.290439 23 H 5.638685 6.680424 5.652966 5.638750 6.680480 16 17 18 19 20 16 H 0.000000 17 O 4.643676 0.000000 18 O 4.025072 2.288091 0.000000 19 H 4.289346 4.010615 3.222771 0.000000 20 H 4.922973 3.222715 4.010604 2.490685 0.000000 21 C 5.004701 1.420512 1.420529 3.830908 3.830870 22 H 5.719541 2.062523 2.062536 3.608532 3.608503 23 H 5.653161 2.074962 2.074964 4.888617 4.888579 21 22 23 21 C 0.000000 22 H 1.093573 0.000000 23 H 1.104526 1.806979 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755759 -0.691677 -0.890008 2 6 0 -1.102842 -1.366395 0.286938 3 6 0 -1.102774 1.366386 0.286995 4 6 0 0.755763 0.691722 -0.889949 5 1 0 0.450570 -1.346165 -1.694955 6 1 0 0.450550 1.346292 -1.694819 7 6 0 -0.813558 -0.705753 1.466738 8 6 0 -0.813526 0.705681 1.466767 9 1 0 -0.963902 2.445329 0.238419 10 1 0 -0.964032 -2.445344 0.238322 11 6 0 -2.082719 0.778874 -0.707308 12 1 0 -3.087742 1.139982 -0.449000 13 1 0 -1.882776 1.171792 -1.713263 14 6 0 -2.082801 -0.778794 -0.707297 15 1 0 -3.087838 -1.139788 -0.448882 16 1 0 -1.882996 -1.171750 -1.713265 17 8 0 1.797146 1.144030 -0.083096 18 8 0 1.797125 -1.144061 -0.083188 19 1 0 -0.370226 -1.245404 2.299788 20 1 0 -0.370173 1.245281 2.299838 21 6 0 2.587401 -0.000024 0.207580 22 1 0 2.855542 -0.000068 1.267770 23 1 0 3.494641 -0.000016 -0.422415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534204 0.9990922 0.9274645 ********************************************************************** 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 -10.23677 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 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58251 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86661 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05345 1.07611 1.12045 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28999 Alpha virt. eigenvalues -- 1.31434 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02325 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11357 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80347 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01190 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925812 0.108684 -0.005102 0.511380 0.363414 -0.045550 2 C 0.108684 4.996742 -0.023076 -0.005098 -0.025382 0.001566 3 C -0.005102 -0.023076 4.996749 0.108688 0.001566 -0.025387 4 C 0.511380 -0.005098 0.108688 4.925831 -0.045551 0.363411 5 H 0.363414 -0.025382 0.001566 -0.045551 0.566947 -0.000242 6 H -0.045550 0.001566 -0.025387 0.363411 -0.000242 0.566947 7 C -0.014276 0.567557 -0.040452 -0.027140 -0.000241 0.001155 8 C -0.027140 -0.040454 0.567559 -0.014280 0.001155 -0.000241 9 H 0.000945 0.000197 0.361727 -0.008927 -0.000045 0.000007 10 H -0.008925 0.361728 0.000197 0.000944 0.000007 -0.000045 11 C -0.008677 -0.035091 0.371240 -0.016333 0.000177 -0.002067 12 H 0.000388 0.002206 -0.034288 0.002107 0.000014 -0.000275 13 H 0.000464 0.001629 -0.037711 -0.005290 -0.000511 0.007914 14 C -0.016330 0.371239 -0.035091 -0.008677 -0.002065 0.000177 15 H 0.002106 -0.034291 0.002205 0.000388 -0.000275 0.000014 16 H -0.005287 -0.037707 0.001629 0.000464 0.007910 -0.000510 17 O -0.040896 -0.000063 -0.020450 0.232648 0.002095 -0.034864 18 O 0.232653 -0.020448 -0.000063 -0.040896 -0.034866 0.002095 19 H 0.000046 -0.049076 0.005863 0.000247 -0.000105 0.000012 20 H 0.000247 0.005863 -0.049076 0.000046 0.000012 -0.000105 21 C -0.062512 0.001062 0.001062 -0.062511 0.005511 0.005511 22 H 0.005085 0.000223 0.000223 0.005086 -0.000316 -0.000316 23 H 0.005053 -0.000104 -0.000104 0.005052 0.000721 0.000721 7 8 9 10 11 12 1 C -0.014276 -0.027140 0.000945 -0.008925 -0.008677 0.000388 2 C 0.567557 -0.040454 0.000197 0.361728 -0.035091 0.002206 3 C -0.040452 0.567559 0.361727 0.000197 0.371240 -0.034288 4 C -0.027140 -0.014280 -0.008927 0.000944 -0.016333 0.002107 5 H -0.000241 0.001155 -0.000045 0.000007 0.000177 0.000014 6 H 0.001155 -0.000241 0.000007 -0.000045 -0.002067 -0.000275 7 C 4.863749 0.513842 0.007059 -0.038391 -0.030118 0.001827 8 C 0.513842 4.863741 -0.038390 0.007059 -0.024795 -0.005805 9 H 0.007059 -0.038390 0.610157 -0.000003 -0.053191 -0.000543 10 H -0.038391 0.007059 -0.000003 0.610157 0.005215 -0.000109 11 C -0.030118 -0.024795 -0.053191 0.005215 5.075084 0.368639 12 H 0.001827 -0.005805 -0.000543 -0.000109 0.368639 0.601475 13 H 0.000899 0.003489 -0.001211 -0.000165 0.356910 -0.043450 14 C -0.024796 -0.030116 0.005215 -0.053191 0.329149 -0.035153 15 H -0.005807 0.001827 -0.000109 -0.000542 -0.035154 -0.010678 16 H 0.003490 0.000899 -0.000165 -0.001212 -0.028744 0.004711 17 O 0.002495 0.001624 0.000695 -0.000014 0.000367 -0.000024 18 O 0.001624 0.002495 -0.000014 0.000694 0.000172 -0.000001 19 H 0.366954 -0.050071 -0.000146 -0.007911 -0.000116 -0.000002 20 H -0.050071 0.366954 -0.007911 -0.000146 0.005622 -0.000064 21 C 0.002094 0.002094 -0.000074 -0.000074 0.000003 0.000000 22 H -0.000027 -0.000027 0.000003 0.000003 -0.000003 0.000000 23 H 0.000173 0.000173 0.000000 0.000000 0.000003 0.000000 13 14 15 16 17 18 1 C 0.000464 -0.016330 0.002106 -0.005287 -0.040896 0.232653 2 C 0.001629 0.371239 -0.034291 -0.037707 -0.000063 -0.020448 3 C -0.037711 -0.035091 0.002205 0.001629 -0.020450 -0.000063 4 C -0.005290 -0.008677 0.000388 0.000464 0.232648 -0.040896 5 H -0.000511 -0.002065 -0.000275 0.007910 0.002095 -0.034866 6 H 0.007914 0.000177 0.000014 -0.000510 -0.034864 0.002095 7 C 0.000899 -0.024796 -0.005807 0.003490 0.002495 0.001624 8 C 0.003489 -0.030116 0.001827 0.000899 0.001624 0.002495 9 H -0.001211 0.005215 -0.000109 -0.000165 0.000695 -0.000014 10 H -0.000165 -0.053191 -0.000542 -0.001212 -0.000014 0.000694 11 C 0.356910 0.329149 -0.035154 -0.028744 0.000367 0.000172 12 H -0.043450 -0.035153 -0.010678 0.004711 -0.000024 -0.000001 13 H 0.625252 -0.028744 0.004711 -0.011487 0.000142 -0.000004 14 C -0.028744 5.075076 0.368641 0.356912 0.000172 0.000367 15 H 0.004711 0.368641 0.601476 -0.043450 -0.000001 -0.000024 16 H -0.011487 0.356912 -0.043450 0.625243 -0.000004 0.000142 17 O 0.000142 0.000172 -0.000001 -0.000004 8.198871 -0.046015 18 O -0.000004 0.000367 -0.000024 0.000142 -0.046015 8.198872 19 H 0.000016 0.005622 -0.000064 -0.000185 -0.000013 0.000455 20 H -0.000185 -0.000116 -0.000002 0.000016 0.000455 -0.000013 21 C -0.000011 0.000003 0.000000 -0.000011 0.265672 0.265667 22 H -0.000001 -0.000003 0.000000 -0.000001 -0.034084 -0.034083 23 H 0.000001 0.000003 0.000000 0.000001 -0.050469 -0.050468 19 20 21 22 23 1 C 0.000046 0.000247 -0.062512 0.005085 0.005053 2 C -0.049076 0.005863 0.001062 0.000223 -0.000104 3 C 0.005863 -0.049076 0.001062 0.000223 -0.000104 4 C 0.000247 0.000046 -0.062511 0.005086 0.005052 5 H -0.000105 0.000012 0.005511 -0.000316 0.000721 6 H 0.000012 -0.000105 0.005511 -0.000316 0.000721 7 C 0.366954 -0.050071 0.002094 -0.000027 0.000173 8 C -0.050071 0.366954 0.002094 -0.000027 0.000173 9 H -0.000146 -0.007911 -0.000074 0.000003 0.000000 10 H -0.007911 -0.000146 -0.000074 0.000003 0.000000 11 C -0.000116 0.005622 0.000003 -0.000003 0.000003 12 H -0.000002 -0.000064 0.000000 0.000000 0.000000 13 H 0.000016 -0.000185 -0.000011 -0.000001 0.000001 14 C 0.005622 -0.000116 0.000003 -0.000003 0.000003 15 H -0.000064 -0.000002 0.000000 0.000000 0.000000 16 H -0.000185 0.000016 -0.000011 -0.000001 0.000001 17 O -0.000013 0.000455 0.265672 -0.034084 -0.050469 18 O 0.000455 -0.000013 0.265667 -0.034083 -0.050468 19 H 0.612035 -0.007056 0.000109 0.000088 0.000002 20 H -0.007056 0.612035 0.000109 0.000088 0.000002 21 C 0.000109 0.000109 4.653390 0.370047 0.344926 22 H 0.000088 0.000088 0.370047 0.603088 -0.067651 23 H 0.000002 0.000002 0.344926 -0.067651 0.685950 Mulliken charges: 1 1 C 0.078415 2 C -0.147906 3 C -0.147908 4 C 0.078410 5 H 0.160069 6 H 0.160072 7 C -0.101598 8 C -0.101593 9 H 0.124725 10 H 0.124722 11 C -0.278292 12 H 0.149025 13 H 0.127343 14 C -0.278294 15 H 0.149027 16 H 0.127346 17 O -0.478338 18 O -0.478341 19 H 0.123297 20 H 0.123297 21 C 0.207930 22 H 0.152575 23 H 0.126016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238484 2 C -0.023184 3 C -0.023183 4 C 0.238481 7 C 0.021699 8 C 0.021705 11 C -0.001925 14 C -0.001921 17 O -0.478338 18 O -0.478341 21 C 0.486522 Electronic spatial extent (au): = 1485.1287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5579 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8247 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8578 XY= 0.0000 XZ= 2.8247 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7673 YYY= 0.0005 ZZZ= -0.9056 XYY= -4.0791 XXY= -0.0003 XXZ= 0.4508 XZZ= 11.0209 YZZ= -0.0006 YYZ= -2.8065 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8573 YYYY= -453.5192 ZZZZ= -374.8220 XXXY= -0.0021 XXXZ= 18.8546 YYYX= 0.0010 YYYZ= -0.0003 ZZZX= 10.3970 ZZZY= 0.0013 XXYY= -281.2128 XXZZ= -255.2198 YYZZ= -134.5003 XXYZ= -0.0007 YYXZ= 1.1871 ZZXY= 0.0001 N-N= 6.491502422292D+02 E-N=-2.463408248623D+03 KE= 4.958692806263D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FTS|RB3LYP|6-31G(d)|C9H12O2|JED15|14-De c-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine||Title Card Required||0,1|C,-2.5446979672, 0.5964391702,0.0845879417|C,-0.7203660098,1.2714987141,1.3137943622|C, -0.7202997205,-1.4612821428,1.3144074109|C,-2.5446356563,-0.7869605293 ,0.0849295241|H,-2.2167654669,1.2507811263,-0.7114847038|H,-2.21661567 11,-1.4416765058,-0.7107984762|C,-1.0430636752,0.6110797848,2.48502248 62|C,-1.0430262117,-0.800354354,2.4853381788|H,-0.8576792738,-2.540242 5383,1.262120777|H,-0.8577905341,2.3504299516,1.261029428|C,0.28750601 06,-0.8739168441,0.3482656925|H,1.2847923801,-1.2349171608,0.635134490 1|H,0.1162816299,-1.2670500887,-0.6628909512|C,0.2875104144,0.68375084 48,0.3479608757|H,1.2847713971,1.0448530041,0.6347896654|H,0.116385759 7,1.0764914789,-0.6633644237|O,-3.6085276829,-1.2391620133,0.861921576 2|O,-3.6086179746,1.0489287346,0.8613632264|H,-1.5099420303,1.15087445 97,3.3050124109|H,-1.5098731997,-1.3398105054,3.3055691952|C,-4.406789 0885,-0.0950933506,1.1297652428|H,-4.7049828681,-0.094849238,2.1818978 325|H,-5.2957393713,-0.0952791978,0.4742152383||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.4905865|RMSD=9.590e-009|RMSF=1.861e-006|Dipole=0. 0623549,-0.0001255,-0.4248533|Quadrupole=0.4501719,-1.7111058,1.260933 8,-0.000334,-2.1265578,0.0006464|PG=C01 [X(C9H12O2)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 35 minutes 38.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 17:10:56 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5446979672,0.5964391702,0.0845879417 C,0,-0.7203660098,1.2714987141,1.3137943622 C,0,-0.7202997205,-1.4612821428,1.3144074109 C,0,-2.5446356563,-0.7869605293,0.0849295241 H,0,-2.2167654669,1.2507811263,-0.7114847038 H,0,-2.2166156711,-1.4416765058,-0.7107984762 C,0,-1.0430636752,0.6110797848,2.4850224862 C,0,-1.0430262117,-0.800354354,2.4853381788 H,0,-0.8576792738,-2.5402425383,1.262120777 H,0,-0.8577905341,2.3504299516,1.261029428 C,0,0.2875060106,-0.8739168441,0.3482656925 H,0,1.2847923801,-1.2349171608,0.6351344901 H,0,0.1162816299,-1.2670500887,-0.6628909512 C,0,0.2875104144,0.6837508448,0.3479608757 H,0,1.2847713971,1.0448530041,0.6347896654 H,0,0.1163857597,1.0764914789,-0.6633644237 O,0,-3.6085276829,-1.2391620133,0.8619215762 O,0,-3.6086179746,1.0489287346,0.8613632264 H,0,-1.5099420303,1.1508744597,3.3050124109 H,0,-1.5098731997,-1.3398105054,3.3055691952 C,0,-4.4067890885,-0.0950933506,1.1297652428 H,0,-4.7049828681,-0.094849238,2.1818978325 H,0,-5.2957393713,-0.0952791978,0.4742152383 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3011 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3834 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3828 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3828 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.5146 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(8,20) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0987 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.0498 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 88.5852 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 102.2615 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 127.2471 calculate D2E/DX2 analytically ! ! A5 A(4,1,18) 108.9511 calculate D2E/DX2 analytically ! ! A6 A(5,1,18) 116.4617 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 97.3155 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 99.4819 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 94.1913 calculate D2E/DX2 analytically ! ! A10 A(7,2,10) 119.0001 calculate D2E/DX2 analytically ! ! A11 A(7,2,14) 120.6687 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 115.9486 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 97.3165 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 99.4794 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 94.1902 calculate D2E/DX2 analytically ! ! A16 A(8,3,9) 119.0003 calculate D2E/DX2 analytically ! ! A17 A(8,3,11) 120.6698 calculate D2E/DX2 analytically ! ! A18 A(9,3,11) 115.9484 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.0512 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 127.2478 calculate D2E/DX2 analytically ! ! A21 A(1,4,17) 108.951 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 88.582 calculate D2E/DX2 analytically ! ! A23 A(3,4,17) 102.2619 calculate D2E/DX2 analytically ! ! A24 A(6,4,17) 116.4619 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 118.541 calculate D2E/DX2 analytically ! ! A26 A(2,7,19) 120.131 calculate D2E/DX2 analytically ! ! A27 A(8,7,19) 119.762 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 118.5412 calculate D2E/DX2 analytically ! ! A29 A(3,8,20) 120.1306 calculate D2E/DX2 analytically ! ! A30 A(7,8,20) 119.7622 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 108.0587 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 110.1643 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.8252 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.3236 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 109.1845 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.9627 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 112.8252 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 108.0578 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 110.165 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 109.1843 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 110.9629 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.3239 calculate D2E/DX2 analytically ! ! A43 A(4,17,21) 105.8391 calculate D2E/DX2 analytically ! ! A44 A(1,18,21) 105.8388 calculate D2E/DX2 analytically ! ! A45 A(17,21,18) 107.2921 calculate D2E/DX2 analytically ! ! A46 A(17,21,22) 109.5617 calculate D2E/DX2 analytically ! ! A47 A(17,21,23) 109.8908 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 109.5615 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 109.8898 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5829 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.0955 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -178.2269 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 64.5759 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 174.1712 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 53.0399 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -64.1574 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,7) 57.3779 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,10) -63.7534 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,14) 179.0493 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0005 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -101.5778 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,17) 109.888 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 101.5796 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0023 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,17) -148.5319 calculate D2E/DX2 analytically ! ! D16 D(18,1,4,3) -109.888 calculate D2E/DX2 analytically ! ! D17 D(18,1,4,6) 148.5347 calculate D2E/DX2 analytically ! ! D18 D(18,1,4,17) 0.0006 calculate D2E/DX2 analytically ! ! D19 D(2,1,18,21) -123.7909 calculate D2E/DX2 analytically ! ! D20 D(4,1,18,21) -10.7201 calculate D2E/DX2 analytically ! ! D21 D(5,1,18,21) 141.6232 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) 66.0239 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,19) -99.6771 calculate D2E/DX2 analytically ! ! D24 D(10,2,7,8) 171.1568 calculate D2E/DX2 analytically ! ! D25 D(10,2,7,19) 5.4558 calculate D2E/DX2 analytically ! ! D26 D(14,2,7,8) -33.2875 calculate D2E/DX2 analytically ! ! D27 D(14,2,7,19) 161.0115 calculate D2E/DX2 analytically ! ! D28 D(1,2,14,11) -69.52 calculate D2E/DX2 analytically ! ! D29 D(1,2,14,15) 169.6683 calculate D2E/DX2 analytically ! ! D30 D(1,2,14,16) 55.0955 calculate D2E/DX2 analytically ! ! D31 D(7,2,14,11) 31.5434 calculate D2E/DX2 analytically ! ! D32 D(7,2,14,15) -89.2683 calculate D2E/DX2 analytically ! ! D33 D(7,2,14,16) 156.1589 calculate D2E/DX2 analytically ! ! D34 D(10,2,14,11) -172.1913 calculate D2E/DX2 analytically ! ! D35 D(10,2,14,15) 66.9969 calculate D2E/DX2 analytically ! ! D36 D(10,2,14,16) -47.5758 calculate D2E/DX2 analytically ! ! D37 D(8,3,4,1) 57.0966 calculate D2E/DX2 analytically ! ! D38 D(8,3,4,6) -174.1702 calculate D2E/DX2 analytically ! ! D39 D(8,3,4,17) -57.3774 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,1) 178.2278 calculate D2E/DX2 analytically ! ! D41 D(9,3,4,6) -53.039 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,17) 63.7538 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,1) -64.5758 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,6) 64.1573 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,17) -179.0499 calculate D2E/DX2 analytically ! ! D46 D(4,3,8,7) -66.0254 calculate D2E/DX2 analytically ! ! D47 D(4,3,8,20) 99.6756 calculate D2E/DX2 analytically ! ! D48 D(9,3,8,7) -171.156 calculate D2E/DX2 analytically ! ! D49 D(9,3,8,20) -5.455 calculate D2E/DX2 analytically ! ! D50 D(11,3,8,7) 33.2855 calculate D2E/DX2 analytically ! ! D51 D(11,3,8,20) -161.0135 calculate D2E/DX2 analytically ! ! D52 D(4,3,11,12) -169.6597 calculate D2E/DX2 analytically ! ! D53 D(4,3,11,13) -55.0871 calculate D2E/DX2 analytically ! ! D54 D(4,3,11,14) 69.5277 calculate D2E/DX2 analytically ! ! D55 D(8,3,11,12) 89.2763 calculate D2E/DX2 analytically ! ! D56 D(8,3,11,13) -156.1512 calculate D2E/DX2 analytically ! ! D57 D(8,3,11,14) -31.5364 calculate D2E/DX2 analytically ! ! D58 D(9,3,11,12) -66.9918 calculate D2E/DX2 analytically ! ! D59 D(9,3,11,13) 47.5808 calculate D2E/DX2 analytically ! ! D60 D(9,3,11,14) 172.1956 calculate D2E/DX2 analytically ! ! D61 D(1,4,17,21) 10.7194 calculate D2E/DX2 analytically ! ! D62 D(3,4,17,21) 123.7919 calculate D2E/DX2 analytically ! ! D63 D(6,4,17,21) -141.6257 calculate D2E/DX2 analytically ! ! D64 D(2,7,8,3) -0.0003 calculate D2E/DX2 analytically ! ! D65 D(2,7,8,20) -165.7552 calculate D2E/DX2 analytically ! ! D66 D(19,7,8,3) 165.7548 calculate D2E/DX2 analytically ! ! D67 D(19,7,8,20) -0.0001 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) -0.0044 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 120.1626 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -124.1828 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -120.1729 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) -0.0058 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 115.6488 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 124.1728 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -115.6601 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) -0.0055 calculate D2E/DX2 analytically ! ! D77 D(4,17,21,18) -17.2642 calculate D2E/DX2 analytically ! ! D78 D(4,17,21,22) -136.1305 calculate D2E/DX2 analytically ! ! D79 D(4,17,21,23) 102.179 calculate D2E/DX2 analytically ! ! D80 D(1,18,21,17) 17.2645 calculate D2E/DX2 analytically ! ! D81 D(1,18,21,22) 136.1309 calculate D2E/DX2 analytically ! ! D82 D(1,18,21,23) -102.1793 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 -2.544698 0.596439 0.084588 2 6 0 -0.720366 1.271499 1.313794 3 6 0 -0.720300 -1.461282 1.314407 4 6 0 -2.544636 -0.786961 0.084930 5 1 0 -2.216765 1.250781 -0.711485 6 1 0 -2.216616 -1.441677 -0.710798 7 6 0 -1.043064 0.611080 2.485022 8 6 0 -1.043026 -0.800354 2.485338 9 1 0 -0.857679 -2.540243 1.262121 10 1 0 -0.857791 2.350430 1.261029 11 6 0 0.287506 -0.873917 0.348266 12 1 0 1.284792 -1.234917 0.635134 13 1 0 0.116282 -1.267050 -0.662891 14 6 0 0.287510 0.683751 0.347961 15 1 0 1.284771 1.044853 0.634790 16 1 0 0.116386 1.076491 -0.663364 17 8 0 -3.608528 -1.239162 0.861922 18 8 0 -3.608618 1.048929 0.861363 19 1 0 -1.509942 1.150874 3.305012 20 1 0 -1.509873 -1.339811 3.305569 21 6 0 -4.406789 -0.095093 1.129765 22 1 0 -4.704983 -0.094849 2.181898 23 1 0 -5.295739 -0.095279 0.474215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301052 0.000000 3 C 3.012491 2.732781 0.000000 4 C 1.383400 3.012528 2.300984 0.000000 5 H 1.081404 2.518213 3.701207 2.212276 0.000000 6 H 2.212282 3.701224 2.518095 1.081403 2.692458 7 C 2.831467 1.382773 2.401916 3.157480 3.464744 8 C 3.157476 2.401916 1.382771 2.831426 3.975487 9 H 3.751185 3.814564 1.088927 2.702887 4.484874 10 H 2.702990 1.088927 3.814564 3.751250 2.635688 11 C 3.202008 2.559465 1.514629 2.845687 3.450911 12 H 4.280416 3.280756 2.129095 3.894600 4.500332 13 H 3.333486 3.324379 2.155760 2.805388 3.432921 14 C 2.845768 1.514628 2.559466 3.202066 2.777651 15 H 3.894693 2.129082 3.280686 4.280449 3.757076 16 H 2.805575 2.155769 3.324443 3.333681 2.340147 17 O 2.259516 3.853451 2.931884 1.392864 3.257672 18 O 1.392858 2.931933 3.853413 2.259513 2.109940 19 H 3.427718 2.145444 3.377781 3.898042 4.079440 20 H 3.898031 3.377784 2.145439 3.427666 4.831934 21 C 2.244548 3.935881 3.935831 2.244544 3.161927 22 H 3.089243 4.300893 4.300858 3.089238 4.046432 23 H 2.863304 4.848403 4.848354 2.863309 3.563403 6 7 8 9 10 6 H 0.000000 7 C 3.975463 0.000000 8 C 3.464664 1.411434 0.000000 9 H 2.635520 3.385364 2.134906 0.000000 10 H 4.484928 2.134906 3.385363 4.890673 0.000000 11 C 2.777516 2.922561 2.518493 2.218833 3.541363 12 H 3.756879 3.499815 3.005135 2.585956 4.223401 13 H 2.339914 3.844582 3.387203 2.505053 4.211466 14 C 3.450951 2.518480 2.922546 3.541367 2.218835 15 H 4.500350 3.005052 3.499709 4.223334 2.585977 16 H 3.433120 3.387222 3.844622 4.211539 2.505041 17 O 2.109948 3.555201 3.067545 3.069224 4.539935 18 O 3.257680 3.067580 3.555194 4.539870 3.069314 19 H 4.831919 1.087077 2.167296 4.268864 2.458069 20 H 4.079347 2.167298 1.087078 2.458063 4.268867 21 C 3.161933 3.694598 3.694573 4.311897 4.311984 22 H 4.046431 3.741640 3.741623 4.650557 4.650621 23 H 3.563432 4.756841 4.756818 5.127867 5.127959 11 12 13 14 15 11 C 0.000000 12 H 1.098724 0.000000 13 H 1.098321 1.746803 0.000000 14 C 1.557668 2.181359 2.203807 0.000000 15 H 2.181356 2.279770 2.897281 1.098724 0.000000 16 H 2.203808 2.897220 2.343542 1.098320 1.746806 17 O 3.946685 4.898574 4.024927 4.375027 5.404876 18 O 4.374973 5.404868 4.643489 3.946740 4.898634 19 H 4.009108 4.542113 4.922928 3.491875 3.866750 20 H 3.491887 3.866831 4.289330 4.009094 4.541995 21 C 4.822210 5.825629 5.004525 4.822268 5.825662 22 H 5.375323 6.290440 5.719394 5.375363 6.290439 23 H 5.638685 6.680424 5.652966 5.638750 6.680480 16 17 18 19 20 16 H 0.000000 17 O 4.643676 0.000000 18 O 4.025072 2.288091 0.000000 19 H 4.289346 4.010615 3.222771 0.000000 20 H 4.922973 3.222715 4.010604 2.490685 0.000000 21 C 5.004701 1.420512 1.420529 3.830908 3.830870 22 H 5.719541 2.062523 2.062536 3.608532 3.608503 23 H 5.653161 2.074962 2.074964 4.888617 4.888579 21 22 23 21 C 0.000000 22 H 1.093573 0.000000 23 H 1.104526 1.806979 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755759 -0.691677 -0.890008 2 6 0 -1.102842 -1.366395 0.286938 3 6 0 -1.102774 1.366386 0.286995 4 6 0 0.755763 0.691722 -0.889949 5 1 0 0.450570 -1.346165 -1.694955 6 1 0 0.450550 1.346292 -1.694819 7 6 0 -0.813558 -0.705753 1.466738 8 6 0 -0.813526 0.705681 1.466767 9 1 0 -0.963902 2.445329 0.238419 10 1 0 -0.964032 -2.445344 0.238322 11 6 0 -2.082719 0.778874 -0.707308 12 1 0 -3.087742 1.139982 -0.449000 13 1 0 -1.882776 1.171792 -1.713263 14 6 0 -2.082801 -0.778794 -0.707297 15 1 0 -3.087838 -1.139788 -0.448882 16 1 0 -1.882996 -1.171750 -1.713265 17 8 0 1.797146 1.144030 -0.083096 18 8 0 1.797125 -1.144061 -0.083188 19 1 0 -0.370226 -1.245404 2.299788 20 1 0 -0.370173 1.245281 2.299838 21 6 0 2.587401 -0.000024 0.207580 22 1 0 2.855542 -0.000068 1.267770 23 1 0 3.494641 -0.000016 -0.422415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534204 0.9990922 0.9274645 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 649.1502422292 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: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\exercise2 - jed15 - endoproduct - 631 TS.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=164758057. 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) = -500.490586537 A.U. after 1 cycles NFock= 1 Conv=0.76D-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 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-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. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.86D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.55D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 402 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 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58251 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86661 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05345 1.07611 1.12045 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28999 Alpha virt. eigenvalues -- 1.31434 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02325 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11357 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76761 2.80347 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01190 4.12432 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925811 0.108684 -0.005102 0.511380 0.363414 -0.045550 2 C 0.108684 4.996742 -0.023076 -0.005098 -0.025382 0.001566 3 C -0.005102 -0.023076 4.996750 0.108688 0.001566 -0.025387 4 C 0.511380 -0.005098 0.108688 4.925834 -0.045551 0.363411 5 H 0.363414 -0.025382 0.001566 -0.045551 0.566947 -0.000242 6 H -0.045550 0.001566 -0.025387 0.363411 -0.000242 0.566947 7 C -0.014276 0.567557 -0.040452 -0.027140 -0.000241 0.001155 8 C -0.027140 -0.040454 0.567559 -0.014280 0.001155 -0.000241 9 H 0.000945 0.000197 0.361727 -0.008927 -0.000045 0.000007 10 H -0.008925 0.361728 0.000197 0.000944 0.000007 -0.000045 11 C -0.008677 -0.035091 0.371240 -0.016333 0.000177 -0.002067 12 H 0.000388 0.002206 -0.034288 0.002107 0.000014 -0.000275 13 H 0.000464 0.001629 -0.037711 -0.005290 -0.000511 0.007914 14 C -0.016330 0.371239 -0.035091 -0.008677 -0.002065 0.000177 15 H 0.002106 -0.034291 0.002205 0.000388 -0.000275 0.000014 16 H -0.005287 -0.037707 0.001629 0.000464 0.007910 -0.000510 17 O -0.040896 -0.000063 -0.020450 0.232648 0.002095 -0.034864 18 O 0.232653 -0.020448 -0.000063 -0.040896 -0.034866 0.002095 19 H 0.000046 -0.049076 0.005863 0.000247 -0.000105 0.000012 20 H 0.000247 0.005863 -0.049076 0.000046 0.000012 -0.000105 21 C -0.062512 0.001062 0.001062 -0.062511 0.005511 0.005511 22 H 0.005085 0.000223 0.000223 0.005086 -0.000316 -0.000316 23 H 0.005053 -0.000104 -0.000104 0.005052 0.000721 0.000721 7 8 9 10 11 12 1 C -0.014276 -0.027140 0.000945 -0.008925 -0.008677 0.000388 2 C 0.567557 -0.040454 0.000197 0.361728 -0.035091 0.002206 3 C -0.040452 0.567559 0.361727 0.000197 0.371240 -0.034288 4 C -0.027140 -0.014280 -0.008927 0.000944 -0.016333 0.002107 5 H -0.000241 0.001155 -0.000045 0.000007 0.000177 0.000014 6 H 0.001155 -0.000241 0.000007 -0.000045 -0.002067 -0.000275 7 C 4.863747 0.513842 0.007059 -0.038391 -0.030118 0.001827 8 C 0.513842 4.863741 -0.038390 0.007059 -0.024795 -0.005805 9 H 0.007059 -0.038390 0.610157 -0.000003 -0.053191 -0.000543 10 H -0.038391 0.007059 -0.000003 0.610157 0.005215 -0.000109 11 C -0.030118 -0.024795 -0.053191 0.005215 5.075085 0.368639 12 H 0.001827 -0.005805 -0.000543 -0.000109 0.368639 0.601475 13 H 0.000899 0.003489 -0.001211 -0.000165 0.356910 -0.043450 14 C -0.024796 -0.030116 0.005215 -0.053191 0.329149 -0.035153 15 H -0.005807 0.001827 -0.000109 -0.000542 -0.035154 -0.010678 16 H 0.003490 0.000899 -0.000165 -0.001212 -0.028744 0.004711 17 O 0.002495 0.001624 0.000695 -0.000014 0.000367 -0.000024 18 O 0.001624 0.002495 -0.000014 0.000694 0.000172 -0.000001 19 H 0.366954 -0.050071 -0.000146 -0.007911 -0.000116 -0.000002 20 H -0.050071 0.366954 -0.007911 -0.000146 0.005622 -0.000064 21 C 0.002094 0.002094 -0.000074 -0.000074 0.000003 0.000000 22 H -0.000027 -0.000027 0.000003 0.000003 -0.000003 0.000000 23 H 0.000173 0.000173 0.000000 0.000000 0.000003 0.000000 13 14 15 16 17 18 1 C 0.000464 -0.016330 0.002106 -0.005287 -0.040896 0.232653 2 C 0.001629 0.371239 -0.034291 -0.037707 -0.000063 -0.020448 3 C -0.037711 -0.035091 0.002205 0.001629 -0.020450 -0.000063 4 C -0.005290 -0.008677 0.000388 0.000464 0.232648 -0.040896 5 H -0.000511 -0.002065 -0.000275 0.007910 0.002095 -0.034866 6 H 0.007914 0.000177 0.000014 -0.000510 -0.034864 0.002095 7 C 0.000899 -0.024796 -0.005807 0.003490 0.002495 0.001624 8 C 0.003489 -0.030116 0.001827 0.000899 0.001624 0.002495 9 H -0.001211 0.005215 -0.000109 -0.000165 0.000695 -0.000014 10 H -0.000165 -0.053191 -0.000542 -0.001212 -0.000014 0.000694 11 C 0.356910 0.329149 -0.035154 -0.028744 0.000367 0.000172 12 H -0.043450 -0.035153 -0.010678 0.004711 -0.000024 -0.000001 13 H 0.625252 -0.028744 0.004711 -0.011487 0.000142 -0.000004 14 C -0.028744 5.075076 0.368641 0.356912 0.000172 0.000367 15 H 0.004711 0.368641 0.601476 -0.043450 -0.000001 -0.000024 16 H -0.011487 0.356912 -0.043450 0.625243 -0.000004 0.000142 17 O 0.000142 0.000172 -0.000001 -0.000004 8.198872 -0.046015 18 O -0.000004 0.000367 -0.000024 0.000142 -0.046015 8.198872 19 H 0.000016 0.005622 -0.000064 -0.000185 -0.000013 0.000455 20 H -0.000185 -0.000116 -0.000002 0.000016 0.000455 -0.000013 21 C -0.000011 0.000003 0.000000 -0.000011 0.265672 0.265667 22 H -0.000001 -0.000003 0.000000 -0.000001 -0.034084 -0.034083 23 H 0.000001 0.000003 0.000000 0.000001 -0.050469 -0.050468 19 20 21 22 23 1 C 0.000046 0.000247 -0.062512 0.005085 0.005053 2 C -0.049076 0.005863 0.001062 0.000223 -0.000104 3 C 0.005863 -0.049076 0.001062 0.000223 -0.000104 4 C 0.000247 0.000046 -0.062511 0.005086 0.005052 5 H -0.000105 0.000012 0.005511 -0.000316 0.000721 6 H 0.000012 -0.000105 0.005511 -0.000316 0.000721 7 C 0.366954 -0.050071 0.002094 -0.000027 0.000173 8 C -0.050071 0.366954 0.002094 -0.000027 0.000173 9 H -0.000146 -0.007911 -0.000074 0.000003 0.000000 10 H -0.007911 -0.000146 -0.000074 0.000003 0.000000 11 C -0.000116 0.005622 0.000003 -0.000003 0.000003 12 H -0.000002 -0.000064 0.000000 0.000000 0.000000 13 H 0.000016 -0.000185 -0.000011 -0.000001 0.000001 14 C 0.005622 -0.000116 0.000003 -0.000003 0.000003 15 H -0.000064 -0.000002 0.000000 0.000000 0.000000 16 H -0.000185 0.000016 -0.000011 -0.000001 0.000001 17 O -0.000013 0.000455 0.265672 -0.034084 -0.050469 18 O 0.000455 -0.000013 0.265667 -0.034083 -0.050468 19 H 0.612035 -0.007056 0.000109 0.000088 0.000002 20 H -0.007056 0.612035 0.000109 0.000088 0.000002 21 C 0.000109 0.000109 4.653390 0.370047 0.344926 22 H 0.000088 0.000088 0.370047 0.603088 -0.067651 23 H 0.000002 0.000002 0.344926 -0.067651 0.685950 Mulliken charges: 1 1 C 0.078416 2 C -0.147906 3 C -0.147908 4 C 0.078407 5 H 0.160069 6 H 0.160072 7 C -0.101597 8 C -0.101592 9 H 0.124725 10 H 0.124722 11 C -0.278292 12 H 0.149025 13 H 0.127343 14 C -0.278294 15 H 0.149027 16 H 0.127346 17 O -0.478338 18 O -0.478341 19 H 0.123297 20 H 0.123297 21 C 0.207930 22 H 0.152575 23 H 0.126016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238485 2 C -0.023184 3 C -0.023184 4 C 0.238479 7 C 0.021700 8 C 0.021705 11 C -0.001925 14 C -0.001921 17 O -0.478338 18 O -0.478341 21 C 0.486522 APT charges: 1 1 C 0.311546 2 C 0.096364 3 C 0.096353 4 C 0.311543 5 H 0.010279 6 H 0.010284 7 C -0.068050 8 C -0.068049 9 H -0.023346 10 H -0.023350 11 C 0.094291 12 H -0.051918 13 H -0.045915 14 C 0.094288 15 H -0.051920 16 H -0.045912 17 O -0.647131 18 O -0.647122 19 H 0.007985 20 H 0.007986 21 C 0.812940 22 H -0.052750 23 H -0.128396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321825 2 C 0.073014 3 C 0.073006 4 C 0.321826 7 C -0.060064 8 C -0.060063 11 C -0.003542 14 C -0.003544 17 O -0.647131 18 O -0.647122 21 C 0.631794 Electronic spatial extent (au): = 1485.1287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5579 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8247 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8578 XY= 0.0000 XZ= 2.8247 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7673 YYY= 0.0005 ZZZ= -0.9056 XYY= -4.0791 XXY= -0.0004 XXZ= 0.4508 XZZ= 11.0209 YZZ= -0.0006 YYZ= -2.8065 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8572 YYYY= -453.5192 ZZZZ= -374.8220 XXXY= -0.0021 XXXZ= 18.8546 YYYX= 0.0010 YYYZ= -0.0003 ZZZX= 10.3970 ZZZY= 0.0013 XXYY= -281.2127 XXZZ= -255.2198 YYZZ= -134.5003 XXYZ= -0.0007 YYXZ= 1.1871 ZZXY= 0.0001 N-N= 6.491502422292D+02 E-N=-2.463408254731D+03 KE= 4.958692819907D+02 Exact polarizability: 113.354 0.000 96.187 -1.769 0.000 95.221 Approx polarizability: 162.472 0.001 176.000 -16.888 0.001 166.128 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 --- -520.9461 -6.4059 -4.6682 -4.5662 -0.0006 -0.0001 Low frequencies --- 0.0008 65.8896 111.0987 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1842047 6.7616169 5.4558496 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 -- -520.9461 65.8791 111.0980 Red. masses -- 7.0577 3.4208 2.2870 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5115 0.3409 1.2880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 0.06 2 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 -0.03 0.00 0.01 3 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 -0.03 0.00 0.01 4 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 0.06 5 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 0.06 6 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 0.06 7 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 -0.07 0.00 0.02 8 6 0.01 -0.06 0.03 0.08 -0.09 0.01 -0.07 0.00 0.02 9 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 -0.03 0.00 0.02 10 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 -0.03 0.00 0.02 11 6 0.00 0.00 -0.01 -0.02 0.07 0.11 0.02 0.00 -0.04 12 1 0.06 0.02 0.15 0.01 0.01 0.33 0.01 0.00 -0.08 13 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 0.06 0.00 -0.03 14 6 0.00 0.00 -0.01 0.02 0.07 -0.11 0.02 0.00 -0.04 15 1 0.06 -0.02 0.15 -0.01 0.01 -0.33 0.01 0.00 -0.08 16 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 0.06 0.00 -0.03 17 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 -0.01 0.08 18 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 0.01 0.08 19 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 -0.11 0.00 0.04 20 1 -0.20 0.00 0.10 0.16 -0.15 0.02 -0.11 0.00 0.04 21 6 -0.02 0.00 -0.02 0.00 0.11 0.00 0.13 0.00 -0.24 22 1 -0.03 0.00 -0.01 0.00 0.26 0.00 0.55 0.00 -0.35 23 1 -0.01 0.00 0.01 0.00 0.03 0.00 -0.13 0.00 -0.62 4 5 6 A A A Frequencies -- 131.8511 162.6304 167.6315 Red. masses -- 4.4023 2.6029 4.6592 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 2 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 3 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 5 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 6 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 7 6 0.08 0.04 -0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 8 6 -0.08 0.04 0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 9 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 10 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 11 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 12 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 13 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 14 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 15 1 0.20 -0.18 -0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 16 1 0.22 0.16 -0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 17 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 18 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 19 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 20 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 23 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 7 8 9 A A A Frequencies -- 232.5642 264.5703 391.1473 Red. masses -- 4.1727 4.1080 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5613 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 2 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 4 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 5 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 6 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 7 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 8 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 9 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 10 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 11 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 12 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 13 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 14 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 15 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 16 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 17 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 18 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 19 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 20 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 23 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 10 11 12 A A A Frequencies -- 527.5271 549.2885 582.5736 Red. masses -- 3.2831 5.4809 3.8355 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0235 0.0082 1.1343 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 2 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 4 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 5 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 6 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 7 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.03 8 6 -0.23 0.03 0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 9 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 10 1 0.04 0.00 -0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 11 6 0.01 0.02 0.01 0.16 -0.21 0.14 0.03 0.01 0.00 12 1 0.07 0.03 0.20 0.17 -0.13 0.06 0.06 0.02 0.16 13 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 14 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 15 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 16 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 17 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 18 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 19 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 20 1 -0.52 0.08 0.21 0.04 0.02 0.31 -0.28 0.00 0.09 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 23 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 597.3800 700.9973 744.6300 Red. masses -- 5.4917 1.1696 6.5802 Frc consts -- 1.1547 0.3386 2.1496 IR Inten -- 2.4054 19.8456 1.5310 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 2 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 3 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 4 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 5 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 6 1 0.20 0.01 -0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 7 6 0.08 0.03 0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 8 6 0.08 -0.03 0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 9 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 10 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 11 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 12 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 13 1 0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 14 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 15 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 17 8 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 0.39 -0.01 18 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 19 1 0.04 -0.22 0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 20 1 0.04 0.22 0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 23 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 16 17 18 A A A Frequencies -- 781.2004 817.5893 818.3790 Red. masses -- 1.1467 1.6033 1.5532 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4369 0.9398 26.6281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 2 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 -0.01 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 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 5 1 0.38 0.18 -0.33 -0.01 0.02 0.04 0.40 0.20 -0.48 6 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 -0.40 0.20 0.48 7 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 0.01 0.00 0.03 8 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 -0.01 0.00 -0.03 9 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.02 0.00 -0.02 10 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.02 0.00 0.02 11 6 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 12 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 13 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 14 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 15 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.11 16 1 0.19 0.10 0.02 0.10 -0.02 0.04 0.06 0.02 0.00 17 8 0.00 0.01 0.00 -0.03 -0.04 -0.02 -0.01 0.03 -0.01 18 8 0.00 -0.01 0.00 0.03 -0.04 0.02 0.01 0.03 0.01 19 1 0.27 0.08 -0.09 0.28 0.01 -0.07 0.13 0.05 0.00 20 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 20 21 A A A Frequencies -- 837.5963 849.3858 866.8366 Red. masses -- 1.9911 1.6199 3.8475 Frc consts -- 0.8230 0.6886 1.7034 IR Inten -- 0.6360 1.7946 11.9654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.09 2 6 0.01 -0.07 0.05 0.06 -0.06 0.01 -0.01 -0.03 0.00 3 6 0.01 0.07 0.05 0.06 0.06 0.01 0.01 -0.03 0.00 4 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.09 5 1 0.10 0.06 -0.09 -0.17 -0.10 0.15 0.31 0.38 -0.16 6 1 0.10 -0.06 -0.09 -0.17 0.10 0.15 -0.31 0.38 0.16 7 6 0.02 -0.01 0.06 0.04 -0.01 0.01 0.04 0.01 -0.03 8 6 0.02 0.01 0.06 0.04 0.01 0.01 -0.04 0.01 0.03 9 1 0.17 0.06 0.12 0.23 0.04 0.00 0.21 -0.06 -0.11 10 1 0.17 -0.06 0.12 0.23 -0.04 0.00 -0.21 -0.06 0.11 11 6 -0.02 0.12 -0.13 -0.11 0.08 -0.02 -0.01 0.00 0.01 12 1 -0.04 -0.18 0.22 -0.09 0.31 -0.29 -0.02 0.01 -0.04 13 1 -0.34 0.41 -0.08 0.18 -0.16 -0.06 0.02 0.00 0.01 14 6 -0.02 -0.12 -0.13 -0.11 -0.08 -0.02 0.01 0.00 -0.01 15 1 -0.04 0.18 0.22 -0.09 -0.31 -0.29 0.02 0.01 0.04 16 1 -0.34 -0.41 -0.08 0.18 0.16 -0.06 -0.02 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 19 1 0.09 0.02 0.05 -0.26 0.01 0.19 -0.14 -0.01 0.05 20 1 0.09 -0.02 0.05 -0.26 -0.01 0.19 0.14 -0.01 -0.05 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8657 961.4590 961.7369 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6565 0.1785 0.7973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 2 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 4 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 5 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.01 0.01 6 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.00 -0.01 7 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 -0.12 0.04 -0.03 8 6 0.02 -0.04 0.05 0.05 0.02 -0.01 0.12 0.04 0.03 9 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.05 -0.11 -0.11 10 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.04 -0.11 0.11 11 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 12 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 13 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 14 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 15 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 16 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 17 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 19 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 20 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 -0.53 0.12 0.32 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 972.1209 1008.1371 1016.8833 Red. masses -- 3.5431 1.7772 5.8224 Frc consts -- 1.9728 1.0642 3.5472 IR Inten -- 62.0183 6.3567 2.3063 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.08 -0.02 -0.02 0.02 0.21 0.04 0.18 2 6 0.00 0.04 -0.01 -0.06 -0.08 0.02 0.03 -0.02 -0.02 3 6 0.00 0.04 0.01 0.06 -0.08 -0.02 0.03 0.02 -0.02 4 6 -0.05 0.00 -0.08 0.02 -0.02 -0.02 0.21 -0.04 0.18 5 1 0.38 -0.25 0.15 0.12 0.01 -0.07 0.22 0.12 0.13 6 1 -0.38 -0.25 -0.15 -0.12 0.01 0.07 0.22 -0.12 0.13 7 6 0.02 -0.02 0.02 0.00 0.06 -0.10 -0.01 -0.04 0.03 8 6 -0.02 -0.02 -0.02 0.00 0.06 0.10 -0.01 0.04 0.03 9 1 0.07 0.03 0.00 -0.51 0.01 0.25 -0.12 0.05 -0.04 10 1 -0.07 0.03 0.00 0.51 0.01 -0.25 -0.12 -0.05 -0.04 11 6 0.03 -0.02 0.01 -0.06 0.03 -0.06 -0.02 -0.03 -0.01 12 1 0.02 -0.03 0.02 -0.05 0.05 -0.05 0.01 0.04 0.02 13 1 -0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 -0.09 -0.05 14 6 -0.03 -0.02 -0.01 0.06 0.03 0.06 -0.02 0.03 -0.01 15 1 -0.02 -0.03 -0.02 0.05 0.05 0.05 0.01 -0.04 0.02 16 1 0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 0.09 -0.05 17 8 -0.06 0.17 0.02 -0.01 0.02 0.00 0.00 -0.18 -0.07 18 8 0.06 0.17 -0.02 0.01 0.02 0.00 0.00 0.18 -0.07 19 1 0.01 -0.02 0.02 -0.33 -0.04 0.01 0.08 -0.05 -0.02 20 1 -0.01 -0.02 -0.02 0.33 -0.04 -0.01 0.08 0.05 -0.02 21 6 0.00 -0.35 0.00 0.00 -0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.50 0.00 0.00 -0.05 0.00 -0.32 0.00 -0.16 23 1 0.00 -0.24 0.00 0.00 -0.01 0.00 -0.42 0.00 -0.20 28 29 30 A A A Frequencies -- 1024.9444 1051.8567 1072.3456 Red. masses -- 2.8538 2.0157 1.8902 Frc consts -- 1.7663 1.3140 1.2806 IR Inten -- 4.6114 5.3952 82.5780 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 2 6 -0.04 0.14 0.04 -0.08 0.04 0.04 0.04 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 0.02 -0.02 0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 5 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 -0.27 0.52 -0.16 6 1 0.05 -0.10 -0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 7 6 -0.01 0.12 -0.13 0.04 -0.02 0.05 -0.01 -0.03 0.01 8 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 -0.01 0.03 0.01 9 1 0.19 -0.16 0.33 -0.12 0.07 0.08 -0.13 0.02 0.06 10 1 0.19 0.16 0.33 0.12 0.07 -0.08 -0.13 -0.02 0.06 11 6 0.03 0.15 0.05 -0.10 -0.01 0.14 -0.01 0.01 -0.01 12 1 0.04 0.18 0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 13 1 0.18 0.30 0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 14 6 0.03 -0.15 0.05 0.10 -0.01 -0.14 -0.01 -0.01 -0.01 15 1 0.04 -0.18 0.05 0.21 0.05 0.40 0.05 -0.14 0.04 16 1 0.18 -0.30 0.14 -0.40 -0.13 -0.19 -0.02 0.05 -0.04 17 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 18 8 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 19 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 0.03 -0.10 -0.05 20 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 0.03 0.10 -0.05 21 6 -0.03 0.00 -0.02 0.00 -0.01 0.00 0.13 0.00 0.01 22 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.05 23 1 -0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 0.11 31 32 33 A A A Frequencies -- 1080.2103 1111.3721 1163.9651 Red. masses -- 3.0197 1.7462 1.5057 Frc consts -- 2.0760 1.2707 1.2019 IR Inten -- 1.4137 4.7902 9.4401 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.18 0.02 0.01 0.01 0.02 -0.03 0.01 2 6 -0.01 0.01 0.00 0.04 0.00 0.06 -0.01 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 -0.13 0.00 -0.18 0.02 -0.01 0.01 0.02 0.03 0.01 5 1 0.60 0.07 -0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 6 1 -0.60 0.07 0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 7 6 0.01 0.00 0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 8 6 -0.01 0.00 -0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 9 1 0.02 0.01 0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 10 1 -0.02 0.01 -0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 11 6 0.00 0.00 0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 12 1 -0.01 0.03 -0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 13 1 0.03 -0.03 0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 14 6 0.00 0.00 -0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 15 1 0.01 0.03 0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 16 1 -0.03 -0.03 -0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 17 8 0.12 -0.05 0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 18 8 -0.12 -0.05 -0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 19 1 0.02 0.02 0.03 0.04 0.46 0.16 0.00 0.03 0.02 20 1 -0.02 0.02 -0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 21 6 0.00 0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 23 1 0.00 -0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6602 1191.3291 1198.8547 Red. masses -- 1.1790 1.1627 1.9781 Frc consts -- 0.9798 0.9723 1.6751 IR Inten -- 65.2681 0.0072 235.7083 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 2 6 0.00 0.00 -0.02 0.02 0.04 0.06 0.01 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 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 5 1 0.03 -0.06 0.07 0.03 0.00 -0.01 -0.37 0.35 -0.20 6 1 0.03 0.06 0.07 -0.03 0.00 0.01 -0.37 -0.35 -0.20 7 6 0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 8 6 0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 9 1 -0.22 0.02 -0.34 -0.24 0.05 -0.49 -0.13 0.01 -0.19 10 1 -0.22 -0.02 -0.34 0.24 0.05 0.49 -0.13 -0.01 -0.19 11 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 12 1 -0.03 -0.01 -0.04 0.04 0.09 0.02 0.04 0.10 0.02 13 1 0.14 0.28 0.14 0.02 0.07 0.03 0.05 0.12 0.05 14 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.03 0.01 -0.04 -0.04 0.09 -0.02 0.04 -0.10 0.02 16 1 0.14 -0.28 0.14 -0.02 0.07 -0.03 0.05 -0.12 0.05 17 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 0.08 18 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 0.08 19 1 0.06 0.37 0.22 -0.06 -0.36 -0.21 0.03 0.21 0.13 20 1 0.06 -0.37 0.22 0.06 -0.36 0.21 0.03 -0.21 0.13 21 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 -0.04 23 1 -0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.05 37 38 39 A A A Frequencies -- 1212.5632 1233.9231 1290.5927 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3206 4.8114 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 4 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.01 0.01 5 1 -0.03 0.08 -0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 6 1 0.03 0.08 0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 7 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 9 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 -0.01 0.01 10 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 11 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 12 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 13 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 14 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 15 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 16 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 17 8 0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 18 8 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 20 1 0.00 -0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 21 6 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 40 41 42 A A A Frequencies -- 1305.0098 1324.0171 1370.2914 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8586 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 4 6 -0.06 -0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 5 1 -0.36 0.46 -0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 6 1 0.36 0.46 0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 8 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 9 1 0.00 0.00 0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 10 1 0.00 0.00 -0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 11 6 0.00 0.00 0.01 0.06 0.13 0.05 0.05 0.08 0.05 12 1 0.02 0.06 0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 13 1 0.00 -0.07 -0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 14 6 0.00 0.00 -0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 15 1 -0.02 0.06 -0.03 -0.13 0.27 -0.14 0.13 -0.29 0.13 16 1 0.00 -0.07 0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 17 8 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.04 0.14 0.12 0.03 0.23 0.13 20 1 0.00 -0.01 0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1429 1459.6448 1461.2542 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7881 5.4395 58.7506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 2 6 0.06 -0.04 0.08 0.00 0.00 0.00 0.06 0.06 0.05 3 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 0.05 4 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 5 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 6 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 7 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 8 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 9 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 10 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 11 6 0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 12 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 13 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 14 6 -0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 16 1 0.11 -0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 17 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 18 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 19 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 0.12 0.08 20 1 0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 22 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 23 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 46 47 48 A A A Frequencies -- 1483.5678 1518.1603 1539.0054 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7028 0.8048 9.8828 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 2 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 4 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 5 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 6 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 7 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 8 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 9 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 10 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 12 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 13 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 14 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 16 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 20 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 23 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 49 50 51 A A A Frequencies -- 1568.9770 1573.4778 1613.1451 Red. masses -- 2.6982 1.2337 3.8025 Frc consts -- 3.9134 1.7996 5.8299 IR Inten -- 18.6292 1.2108 1.7832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 -0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 2 6 -0.03 -0.08 -0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 3 6 -0.03 0.08 -0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 4 6 0.00 -0.13 -0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 5 1 0.08 -0.05 0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 6 1 0.08 0.05 0.13 0.04 0.02 0.04 -0.02 0.01 0.02 7 6 0.02 0.19 0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 8 6 0.02 -0.19 0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 9 1 0.03 0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 10 1 0.03 -0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 11 6 -0.02 -0.02 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 12 1 0.06 -0.04 0.26 0.01 0.00 0.06 0.03 -0.05 0.13 13 1 0.31 -0.01 0.06 0.07 0.00 0.02 0.21 0.00 0.07 14 6 -0.02 0.02 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 15 1 0.06 0.04 0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 16 1 0.31 0.01 0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 17 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 20 1 -0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 21 6 -0.06 0.00 -0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 0.38 0.00 -0.12 -0.66 0.00 0.19 0.00 0.00 0.00 23 1 0.23 0.00 0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7291 3016.5002 3032.3276 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.7048 36.2137 76.5059 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 0.00 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 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 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 -0.02 0.00 0.00 -0.03 0.00 11 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 12 1 -0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 13 1 0.00 0.00 -0.01 0.09 0.13 -0.36 -0.10 -0.16 0.42 14 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 15 1 -0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 16 1 0.00 0.00 -0.01 -0.09 0.13 0.36 -0.10 0.15 0.42 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 0.01 55 56 57 A A A Frequencies -- 3033.4184 3058.2833 3111.4348 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2502 IR Inten -- 3.7235 54.7749 40.9707 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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 12 1 -0.36 0.13 0.09 -0.42 0.15 0.10 0.00 0.00 0.00 13 1 -0.11 -0.20 0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 14 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 15 1 0.36 0.13 -0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 16 1 0.11 -0.21 -0.54 -0.10 0.19 0.49 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3505 3163.3278 3182.8043 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0090 2.4059 29.6829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 8 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 9 1 0.09 0.62 -0.03 0.09 0.66 -0.03 0.04 0.31 -0.02 10 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 -0.04 0.31 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 -0.26 0.31 -0.49 20 1 -0.13 -0.16 -0.24 -0.08 -0.10 -0.16 0.26 0.31 0.49 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6372 3240.2288 3259.6110 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2851 0.3586 8.2283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 2 6 0.00 -0.02 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 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 5 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 6 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 7 6 0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 0.03 0.05 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 -0.03 0.20 0.01 0.00 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.27 0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.27 -0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.887781806.381111945.88719 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00001 Z -0.02684 0.00001 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): 1.95342 0.99909 0.92746 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.1 (Joules/Mol) 121.38769 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 159.85 189.70 233.99 241.18 (Kelvin) 334.61 380.66 562.77 758.99 790.30 838.19 859.50 1008.58 1071.36 1123.97 1176.33 1177.46 1205.11 1222.08 1247.18 1332.11 1383.32 1383.72 1398.66 1450.48 1463.07 1474.66 1513.39 1542.86 1554.18 1599.01 1674.68 1708.78 1714.05 1724.88 1744.61 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.41 2263.88 2320.95 4268.46 4340.07 4362.84 4364.41 4400.18 4476.66 4547.03 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 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 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 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 0.133077D-72 -72.875898 -167.802957 Total V=0 0.126412D+17 16.101788 37.075736 Vib (Bot) 0.279836D-86 -86.553097 -199.295871 Vib (Bot) 1 0.313233D+01 0.495867 1.141776 Vib (Bot) 2 0.184309D+01 0.265547 0.611444 Vib (Bot) 3 0.154546D+01 0.189057 0.435319 Vib (Bot) 4 0.124209D+01 0.094152 0.216792 Vib (Bot) 5 0.120312D+01 0.080309 0.184918 Vib (Bot) 6 0.845945D+00 -0.072658 -0.167301 Vib (Bot) 7 0.732479D+00 -0.135205 -0.311321 Vib (Bot) 8 0.458609D+00 -0.338558 -0.779558 Vib (Bot) 9 0.303865D+00 -0.517319 -1.191171 Vib (Bot) 10 0.285897D+00 -0.543791 -1.252125 Vib (Bot) 11 0.260893D+00 -0.583538 -1.343646 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383773 Vib (V=0) 0.265821D+03 2.424589 5.582822 Vib (V=0) 1 0.367198D+01 0.564900 1.300731 Vib (V=0) 2 0.240971D+01 0.381964 0.879506 Vib (V=0) 3 0.212433D+01 0.327221 0.753455 Vib (V=0) 4 0.183895D+01 0.264569 0.609193 Vib (V=0) 5 0.180288D+01 0.255967 0.589385 Vib (V=0) 6 0.148266D+01 0.171042 0.393838 Vib (V=0) 7 0.138686D+01 0.142033 0.327044 Vib (V=0) 8 0.117847D+01 0.071319 0.164217 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062010 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 0.645089D+06 5.809620 13.377143 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001748 0.000000076 0.000003008 2 6 -0.000000029 0.000000534 0.000000692 3 6 -0.000000542 -0.000001141 -0.000002913 4 6 -0.000002887 -0.000001292 0.000005214 5 1 -0.000000065 0.000000524 0.000001655 6 1 -0.000003231 0.000000245 -0.000000302 7 6 -0.000000063 -0.000001100 -0.000001822 8 6 0.000001945 0.000001614 0.000001647 9 1 0.000000575 -0.000000032 -0.000000218 10 1 -0.000000510 -0.000000188 -0.000001218 11 6 0.000001411 0.000002659 -0.000001202 12 1 -0.000000208 0.000000924 -0.000001291 13 1 -0.000000428 0.000000075 -0.000001235 14 6 0.000000081 -0.000003339 -0.000001210 15 1 0.000000170 -0.000000621 -0.000001774 16 1 -0.000001158 -0.000000358 -0.000000963 17 8 0.000002843 -0.000005672 -0.000000966 18 8 -0.000002887 0.000000841 0.000002140 19 1 0.000001698 0.000000230 0.000000171 20 1 0.000002165 0.000000160 0.000000348 21 6 0.000001486 0.000006106 -0.000002189 22 1 0.000002190 0.000000379 0.000000544 23 1 -0.000000812 -0.000000623 0.000001884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003816 RMS 0.000001014 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 0.00208 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 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25587 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D63 1 0.56945 0.56943 0.17308 -0.17307 -0.15254 D21 D50 D26 D57 D31 1 0.15253 -0.12040 0.12040 0.11464 -0.11463 Angle between quadratic step and forces= 72.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34836 0.00000 0.00000 -0.00004 -0.00004 4.34832 R2 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R3 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R4 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R5 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34823 0.00000 0.00000 0.00010 0.00010 4.34833 R9 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R14 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R19 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94355 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R23 2.68441 0.00000 0.00000 -0.00001 -0.00001 2.68440 R24 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R25 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A2 1.54610 0.00000 0.00000 -0.00005 -0.00005 1.54605 A3 1.78480 0.00000 0.00000 0.00003 0.00003 1.78483 A4 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A5 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A6 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A7 1.69848 0.00000 0.00000 0.00002 0.00002 1.69849 A8 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A9 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A10 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A11 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A12 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A13 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A14 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A15 1.64393 0.00000 0.00000 0.00001 0.00001 1.64394 A16 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A17 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A18 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A19 1.86840 0.00000 0.00000 -0.00001 -0.00001 1.86838 A20 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A21 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A22 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A23 1.78481 0.00000 0.00000 0.00003 0.00003 1.78483 A24 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A25 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A26 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A27 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A28 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A29 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A30 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A31 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A32 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A35 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A36 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A39 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A40 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A41 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.84724 0.00000 0.00000 -0.00003 -0.00003 1.84721 A44 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A45 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A46 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A47 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A48 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A49 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A50 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -0.99650 0.00000 0.00000 -0.00001 -0.00001 -0.99651 D2 -3.11065 0.00000 0.00000 -0.00001 -0.00001 -3.11066 D3 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D4 3.03986 0.00000 0.00000 0.00001 0.00001 3.03987 D5 0.92572 0.00000 0.00000 0.00000 0.00000 0.92572 D6 -1.11976 0.00000 0.00000 0.00001 0.00001 -1.11975 D7 1.00143 0.00000 0.00000 0.00001 0.00001 1.00145 D8 -1.11271 0.00000 0.00000 0.00001 0.00001 -1.11270 D9 3.12500 0.00000 0.00000 0.00002 0.00002 3.12502 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.77287 0.00000 0.00000 0.00002 0.00002 -1.77285 D12 1.91791 0.00000 0.00000 0.00003 0.00003 1.91794 D13 1.77290 0.00000 0.00000 -0.00005 -0.00005 1.77285 D14 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D15 -2.59237 0.00000 0.00000 -0.00002 -0.00002 -2.59239 D16 -1.91791 0.00000 0.00000 -0.00003 -0.00003 -1.91794 D17 2.59242 0.00000 0.00000 -0.00003 -0.00003 2.59239 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -2.16056 0.00000 0.00000 -0.00009 -0.00009 -2.16065 D20 -0.18710 0.00000 0.00000 -0.00007 -0.00007 -0.18717 D21 2.47179 0.00000 0.00000 -0.00005 -0.00005 2.47174 D22 1.15233 0.00000 0.00000 0.00001 0.00001 1.15235 D23 -1.73969 0.00000 0.00000 0.00000 0.00000 -1.73970 D24 2.98725 0.00000 0.00000 -0.00001 -0.00001 2.98724 D25 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D26 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D27 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D28 -1.21335 0.00000 0.00000 -0.00007 -0.00007 -1.21342 D29 2.96127 0.00000 0.00000 -0.00007 -0.00007 2.96120 D30 0.96160 0.00000 0.00000 -0.00007 -0.00007 0.96153 D31 0.55054 0.00000 0.00000 -0.00006 -0.00006 0.55048 D32 -1.55803 0.00000 0.00000 -0.00006 -0.00006 -1.55809 D33 2.72549 0.00000 0.00000 -0.00006 -0.00006 2.72543 D34 -3.00531 0.00000 0.00000 -0.00003 -0.00003 -3.00534 D35 1.16932 0.00000 0.00000 -0.00004 -0.00004 1.16928 D36 -0.83036 0.00000 0.00000 -0.00004 -0.00004 -0.83039 D37 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D38 -3.03984 0.00000 0.00000 -0.00002 -0.00002 -3.03987 D39 -1.00142 0.00000 0.00000 -0.00002 -0.00002 -1.00145 D40 3.11066 0.00000 0.00000 -0.00001 -0.00001 3.11066 D41 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D42 1.11271 0.00000 0.00000 -0.00001 -0.00001 1.11270 D43 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D44 1.11976 0.00000 0.00000 -0.00001 -0.00001 1.11975 D45 -3.12501 0.00000 0.00000 -0.00001 -0.00001 -3.12502 D46 -1.15236 0.00000 0.00000 0.00002 0.00002 -1.15234 D47 1.73967 0.00000 0.00000 0.00003 0.00003 1.73970 D48 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D49 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D50 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D51 -2.81022 0.00000 0.00000 0.00003 0.00003 -2.81018 D52 -2.96112 0.00000 0.00000 -0.00008 -0.00008 -2.96120 D53 -0.96145 0.00000 0.00000 -0.00008 -0.00008 -0.96153 D54 1.21349 0.00000 0.00000 -0.00006 -0.00006 1.21342 D55 1.55817 0.00000 0.00000 -0.00008 -0.00008 1.55809 D56 -2.72535 0.00000 0.00000 -0.00007 -0.00007 -2.72542 D57 -0.55041 0.00000 0.00000 -0.00006 -0.00006 -0.55048 D58 -1.16923 0.00000 0.00000 -0.00005 -0.00005 -1.16928 D59 0.83044 0.00000 0.00000 -0.00005 -0.00005 0.83039 D60 3.00538 0.00000 0.00000 -0.00004 -0.00004 3.00534 D61 0.18709 0.00000 0.00000 0.00008 0.00008 0.18717 D62 2.16058 0.00000 0.00000 0.00008 0.00008 2.16065 D63 -2.47183 0.00000 0.00000 0.00009 0.00009 -2.47174 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -2.89297 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D66 2.89297 0.00000 0.00000 0.00002 0.00002 2.89298 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D69 2.09723 0.00000 0.00000 0.00008 0.00008 2.09732 D70 -2.16740 0.00000 0.00000 0.00008 0.00008 -2.16732 D71 -2.09741 0.00000 0.00000 0.00009 0.00009 -2.09732 D72 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D73 2.01845 0.00000 0.00000 0.00010 0.00010 2.01855 D74 2.16722 0.00000 0.00000 0.00009 0.00009 2.16732 D75 -2.01865 0.00000 0.00000 0.00010 0.00010 -2.01855 D76 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D77 -0.30132 0.00000 0.00000 -0.00012 -0.00012 -0.30144 D78 -2.37592 0.00000 0.00000 -0.00011 -0.00011 -2.37604 D79 1.78336 0.00000 0.00000 -0.00011 -0.00011 1.78325 D80 0.30132 0.00000 0.00000 0.00012 0.00012 0.30144 D81 2.37593 0.00000 0.00000 0.00011 0.00011 2.37604 D82 -1.78337 0.00000 0.00000 0.00012 0.00012 -1.78325 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.020277D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3011 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3834 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0814 -DE/DX = 0.0 ! ! R4 R(1,18) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3828 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,4) 2.301 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3828 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(4,17) 1.3929 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4114 -DE/DX = 0.0 ! ! R15 R(7,19) 1.0871 -DE/DX = 0.0 ! ! R16 R(8,20) 1.0871 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0987 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0983 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0987 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0983 -DE/DX = 0.0 ! ! R22 R(17,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(18,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.0498 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.5852 -DE/DX = 0.0 ! ! A3 A(2,1,18) 102.2615 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.2471 -DE/DX = 0.0 ! ! A5 A(4,1,18) 108.9511 -DE/DX = 0.0 ! ! A6 A(5,1,18) 116.4617 -DE/DX = 0.0 ! ! A7 A(1,2,7) 97.3155 -DE/DX = 0.0 ! ! A8 A(1,2,10) 99.4819 -DE/DX = 0.0 ! ! A9 A(1,2,14) 94.1913 -DE/DX = 0.0 ! ! A10 A(7,2,10) 119.0001 -DE/DX = 0.0 ! ! A11 A(7,2,14) 120.6687 -DE/DX = 0.0 ! ! A12 A(10,2,14) 115.9486 -DE/DX = 0.0 ! ! A13 A(4,3,8) 97.3165 -DE/DX = 0.0 ! ! A14 A(4,3,9) 99.4794 -DE/DX = 0.0 ! ! A15 A(4,3,11) 94.1902 -DE/DX = 0.0 ! ! A16 A(8,3,9) 119.0003 -DE/DX = 0.0 ! ! A17 A(8,3,11) 120.6698 -DE/DX = 0.0 ! ! A18 A(9,3,11) 115.9484 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.0512 -DE/DX = 0.0 ! ! A20 A(1,4,6) 127.2478 -DE/DX = 0.0 ! ! A21 A(1,4,17) 108.951 -DE/DX = 0.0 ! ! A22 A(3,4,6) 88.582 -DE/DX = 0.0 ! ! A23 A(3,4,17) 102.2619 -DE/DX = 0.0 ! ! A24 A(6,4,17) 116.4619 -DE/DX = 0.0 ! ! A25 A(2,7,8) 118.541 -DE/DX = 0.0 ! ! A26 A(2,7,19) 120.131 -DE/DX = 0.0 ! ! A27 A(8,7,19) 119.762 -DE/DX = 0.0 ! ! A28 A(3,8,7) 118.5412 -DE/DX = 0.0 ! ! A29 A(3,8,20) 120.1306 -DE/DX = 0.0 ! ! A30 A(7,8,20) 119.7622 -DE/DX = 0.0 ! ! A31 A(3,11,12) 108.0587 -DE/DX = 0.0 ! ! A32 A(3,11,13) 110.1643 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.8252 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.3236 -DE/DX = 0.0 ! ! A35 A(12,11,14) 109.1845 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.9627 -DE/DX = 0.0 ! ! A37 A(2,14,11) 112.8252 -DE/DX = 0.0 ! ! A38 A(2,14,15) 108.0578 -DE/DX = 0.0 ! ! A39 A(2,14,16) 110.165 -DE/DX = 0.0 ! ! A40 A(11,14,15) 109.1843 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.9629 -DE/DX = 0.0 ! ! A42 A(15,14,16) 105.3239 -DE/DX = 0.0 ! ! A43 A(4,17,21) 105.8391 -DE/DX = 0.0 ! ! A44 A(1,18,21) 105.8388 -DE/DX = 0.0 ! ! A45 A(17,21,18) 107.2921 -DE/DX = 0.0 ! ! A46 A(17,21,22) 109.5617 -DE/DX = 0.0 ! ! A47 A(17,21,23) 109.8908 -DE/DX = 0.0 ! ! A48 A(18,21,22) 109.5615 -DE/DX = 0.0 ! ! A49 A(18,21,23) 109.8898 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5829 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.0955 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -178.2269 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 64.5759 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 174.1712 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 53.0399 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -64.1574 -DE/DX = 0.0 ! ! D7 D(18,1,2,7) 57.3779 -DE/DX = 0.0 ! ! D8 D(18,1,2,10) -63.7534 -DE/DX = 0.0 ! ! D9 D(18,1,2,14) 179.0493 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0005 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -101.5778 -DE/DX = 0.0 ! ! D12 D(2,1,4,17) 109.888 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 101.5796 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0023 -DE/DX = 0.0 ! ! D15 D(5,1,4,17) -148.5319 -DE/DX = 0.0 ! ! D16 D(18,1,4,3) -109.888 -DE/DX = 0.0 ! ! D17 D(18,1,4,6) 148.5347 -DE/DX = 0.0 ! ! D18 D(18,1,4,17) 0.0006 -DE/DX = 0.0 ! ! D19 D(2,1,18,21) -123.7909 -DE/DX = 0.0 ! ! D20 D(4,1,18,21) -10.7201 -DE/DX = 0.0 ! ! D21 D(5,1,18,21) 141.6232 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) 66.0239 -DE/DX = 0.0 ! ! D23 D(1,2,7,19) -99.6771 -DE/DX = 0.0 ! ! D24 D(10,2,7,8) 171.1568 -DE/DX = 0.0 ! ! D25 D(10,2,7,19) 5.4558 -DE/DX = 0.0 ! ! D26 D(14,2,7,8) -33.2875 -DE/DX = 0.0 ! ! D27 D(14,2,7,19) 161.0115 -DE/DX = 0.0 ! ! D28 D(1,2,14,11) -69.52 -DE/DX = 0.0 ! ! D29 D(1,2,14,15) 169.6683 -DE/DX = 0.0 ! ! D30 D(1,2,14,16) 55.0955 -DE/DX = 0.0 ! ! D31 D(7,2,14,11) 31.5434 -DE/DX = 0.0 ! ! D32 D(7,2,14,15) -89.2683 -DE/DX = 0.0 ! ! D33 D(7,2,14,16) 156.1589 -DE/DX = 0.0 ! ! D34 D(10,2,14,11) -172.1913 -DE/DX = 0.0 ! ! D35 D(10,2,14,15) 66.9969 -DE/DX = 0.0 ! ! D36 D(10,2,14,16) -47.5758 -DE/DX = 0.0 ! ! D37 D(8,3,4,1) 57.0966 -DE/DX = 0.0 ! ! D38 D(8,3,4,6) -174.1702 -DE/DX = 0.0 ! ! D39 D(8,3,4,17) -57.3774 -DE/DX = 0.0 ! ! D40 D(9,3,4,1) 178.2278 -DE/DX = 0.0 ! ! D41 D(9,3,4,6) -53.039 -DE/DX = 0.0 ! ! D42 D(9,3,4,17) 63.7538 -DE/DX = 0.0 ! ! D43 D(11,3,4,1) -64.5758 -DE/DX = 0.0 ! ! D44 D(11,3,4,6) 64.1573 -DE/DX = 0.0 ! ! D45 D(11,3,4,17) -179.0499 -DE/DX = 0.0 ! ! D46 D(4,3,8,7) -66.0254 -DE/DX = 0.0 ! ! D47 D(4,3,8,20) 99.6756 -DE/DX = 0.0 ! ! D48 D(9,3,8,7) -171.156 -DE/DX = 0.0 ! ! D49 D(9,3,8,20) -5.455 -DE/DX = 0.0 ! ! D50 D(11,3,8,7) 33.2855 -DE/DX = 0.0 ! ! D51 D(11,3,8,20) -161.0135 -DE/DX = 0.0 ! ! D52 D(4,3,11,12) -169.6597 -DE/DX = 0.0 ! ! D53 D(4,3,11,13) -55.0871 -DE/DX = 0.0 ! ! D54 D(4,3,11,14) 69.5277 -DE/DX = 0.0 ! ! D55 D(8,3,11,12) 89.2763 -DE/DX = 0.0 ! ! D56 D(8,3,11,13) -156.1512 -DE/DX = 0.0 ! ! D57 D(8,3,11,14) -31.5364 -DE/DX = 0.0 ! ! D58 D(9,3,11,12) -66.9918 -DE/DX = 0.0 ! ! D59 D(9,3,11,13) 47.5808 -DE/DX = 0.0 ! ! D60 D(9,3,11,14) 172.1956 -DE/DX = 0.0 ! ! D61 D(1,4,17,21) 10.7194 -DE/DX = 0.0 ! ! D62 D(3,4,17,21) 123.7919 -DE/DX = 0.0 ! ! D63 D(6,4,17,21) -141.6257 -DE/DX = 0.0 ! ! D64 D(2,7,8,3) -0.0003 -DE/DX = 0.0 ! ! D65 D(2,7,8,20) -165.7552 -DE/DX = 0.0 ! ! D66 D(19,7,8,3) 165.7548 -DE/DX = 0.0 ! ! D67 D(19,7,8,20) -0.0001 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) -0.0044 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 120.1626 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -124.1828 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -120.1729 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) -0.0058 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 115.6488 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 124.1728 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -115.6601 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -0.0055 -DE/DX = 0.0 ! ! D77 D(4,17,21,18) -17.2642 -DE/DX = 0.0 ! ! D78 D(4,17,21,22) -136.1305 -DE/DX = 0.0 ! ! D79 D(4,17,21,23) 102.179 -DE/DX = 0.0 ! ! D80 D(1,18,21,17) 17.2645 -DE/DX = 0.0 ! ! D81 D(1,18,21,22) 136.1309 -DE/DX = 0.0 ! ! 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BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 9 minutes 14.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 17:20:11 2017.