Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6728. 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 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercis e 2\exo transition state B3YLP.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 -0.69245 0.75818 1.43266 C -1.12658 1.36411 0.12365 C -2.02037 0.72631 -0.69524 C -2.02784 -0.70407 -0.70572 C -1.14293 -1.36376 0.10466 C -0.69845 -0.78192 1.42064 H 0.30855 1.14159 1.71619 H -0.94957 2.43707 0.04093 H -2.58757 1.25988 -1.45129 H -2.60024 -1.22027 -1.47001 H -0.97508 -2.4365 0.00405 H 0.30105 -1.17753 1.69311 C 2.38201 -0.00653 0.34581 C 0.64345 -0.68177 -1.00801 C 0.64501 0.69613 -0.99673 H 3.41439 -0.00633 -0.02864 H 0.30617 -1.42621 -1.70089 H 0.3164 1.45089 -1.68312 H 2.26722 -0.01443 1.43705 O 1.69759 -1.16594 -0.20277 O 1.70325 1.16372 -0.18585 H -1.38708 1.12569 2.21775 H -1.392 -1.15625 2.20344 Add virtual bond connecting atoms C14 and C5 Dist= 4.18D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms H17 and C5 Dist= 4.38D+00. Add virtual bond connecting atoms H18 and C2 Dist= 4.37D+00. Add virtual bond connecting atoms H18 and H8 Dist= 4.45D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5402 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1088 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1108 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3698 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.2 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.3139 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4304 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3693 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.506 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(5,14) 2.2123 calculate D2E/DX2 analytically ! ! R16 R(5,17) 2.316 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.1089 calculate D2E/DX2 analytically ! ! R18 R(6,23) 1.1108 calculate D2E/DX2 analytically ! ! R19 R(8,18) 2.3553 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.0973 calculate D2E/DX2 analytically ! ! R22 R(13,20) 1.4538 calculate D2E/DX2 analytically ! ! R23 R(13,21) 1.4536 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.3779 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.0715 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.4121 calculate D2E/DX2 analytically ! ! R27 R(15,18) 1.0718 calculate D2E/DX2 analytically ! ! R28 R(15,21) 1.4128 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.2242 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.0784 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 107.51 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.5659 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.5063 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 105.6289 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.3502 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 114.5115 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 95.068 calculate D2E/DX2 analytically ! ! A10 A(1,2,18) 120.9237 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 121.2424 calculate D2E/DX2 analytically ! ! A12 A(3,2,15) 94.5665 calculate D2E/DX2 analytically ! ! A13 A(3,2,18) 87.5684 calculate D2E/DX2 analytically ! ! A14 A(8,2,15) 97.4341 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 118.2552 calculate D2E/DX2 analytically ! ! A16 A(2,3,9) 121.9061 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 118.9309 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 118.2973 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 118.9109 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 121.8962 calculate D2E/DX2 analytically ! ! A21 A(4,5,6) 121.4505 calculate D2E/DX2 analytically ! ! A22 A(4,5,11) 121.2534 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 94.3391 calculate D2E/DX2 analytically ! ! A24 A(4,5,17) 87.4759 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 114.5372 calculate D2E/DX2 analytically ! ! A26 A(6,5,14) 94.7074 calculate D2E/DX2 analytically ! ! A27 A(6,5,17) 120.4641 calculate D2E/DX2 analytically ! ! A28 A(11,5,14) 97.6183 calculate D2E/DX2 analytically ! ! A29 A(11,5,17) 78.7691 calculate D2E/DX2 analytically ! ! A30 A(1,6,5) 113.2231 calculate D2E/DX2 analytically ! ! A31 A(1,6,12) 110.5677 calculate D2E/DX2 analytically ! ! A32 A(1,6,23) 109.5062 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 110.0532 calculate D2E/DX2 analytically ! ! A34 A(5,6,23) 107.5369 calculate D2E/DX2 analytically ! ! A35 A(12,6,23) 105.6274 calculate D2E/DX2 analytically ! ! A36 A(16,13,19) 115.9401 calculate D2E/DX2 analytically ! ! A37 A(16,13,20) 108.3032 calculate D2E/DX2 analytically ! ! A38 A(16,13,21) 108.3082 calculate D2E/DX2 analytically ! ! A39 A(19,13,20) 108.6786 calculate D2E/DX2 analytically ! ! A40 A(19,13,21) 108.7047 calculate D2E/DX2 analytically ! ! A41 A(20,13,21) 106.5113 calculate D2E/DX2 analytically ! ! A42 A(5,14,15) 107.7623 calculate D2E/DX2 analytically ! ! A43 A(5,14,20) 102.1391 calculate D2E/DX2 analytically ! ! A44 A(15,14,17) 134.4599 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.7151 calculate D2E/DX2 analytically ! ! A46 A(17,14,20) 111.4398 calculate D2E/DX2 analytically ! ! A47 A(2,15,14) 107.8704 calculate D2E/DX2 analytically ! ! A48 A(2,15,21) 102.1449 calculate D2E/DX2 analytically ! ! A49 A(14,15,18) 134.3133 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 109.6637 calculate D2E/DX2 analytically ! ! A51 A(18,15,21) 111.355 calculate D2E/DX2 analytically ! ! A52 A(8,18,15) 89.4774 calculate D2E/DX2 analytically ! ! A53 A(13,20,14) 107.0478 calculate D2E/DX2 analytically ! ! A54 A(13,21,15) 107.0521 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.245 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -168.8001 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -68.2441 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,18) -77.6356 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 154.5667 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -44.4783 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,15) 56.0776 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,18) 46.6862 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,3) -90.8451 calculate D2E/DX2 analytically ! ! D10 D(22,1,2,8) 70.1099 calculate D2E/DX2 analytically ! ! D11 D(22,1,2,15) 170.6658 calculate D2E/DX2 analytically ! ! D12 D(22,1,2,18) 161.2744 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,5) -0.2551 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,12) 123.7682 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,23) -120.2451 calculate D2E/DX2 analytically ! ! D16 D(7,1,6,5) -124.3111 calculate D2E/DX2 analytically ! ! D17 D(7,1,6,12) -0.2877 calculate D2E/DX2 analytically ! ! D18 D(7,1,6,23) 115.6989 calculate D2E/DX2 analytically ! ! D19 D(22,1,6,5) 119.7014 calculate D2E/DX2 analytically ! ! D20 D(22,1,6,12) -116.2752 calculate D2E/DX2 analytically ! ! D21 D(22,1,6,23) -0.2885 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -31.608 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 159.4181 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,4) 168.7121 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,9) -0.2618 calculate D2E/DX2 analytically ! ! D26 D(15,2,3,4) 67.1596 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,9) -101.8143 calculate D2E/DX2 analytically ! ! D28 D(18,2,3,4) 93.5912 calculate D2E/DX2 analytically ! ! D29 D(18,2,3,9) -75.3827 calculate D2E/DX2 analytically ! ! D30 D(1,2,15,14) 63.5747 calculate D2E/DX2 analytically ! ! D31 D(1,2,15,21) -51.9587 calculate D2E/DX2 analytically ! ! D32 D(3,2,15,14) -58.5022 calculate D2E/DX2 analytically ! ! D33 D(3,2,15,21) -174.0355 calculate D2E/DX2 analytically ! ! D34 D(8,2,15,14) 179.1442 calculate D2E/DX2 analytically ! ! D35 D(8,2,15,21) 63.6108 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,5) 0.1023 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,10) -169.2757 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,5) 169.4113 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,10) 0.0334 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 31.3288 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,11) -168.515 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,14) -66.886 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,17) -93.2768 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -159.6272 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 0.529 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,14) 102.158 calculate D2E/DX2 analytically ! ! D47 D(10,4,5,17) 75.7672 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) -29.7911 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,12) -154.0951 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,23) 91.3168 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,1) 168.8116 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,12) 44.5076 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,23) -70.0805 calculate D2E/DX2 analytically ! ! D54 D(14,5,6,1) 68.2192 calculate D2E/DX2 analytically ! ! D55 D(14,5,6,12) -56.0847 calculate D2E/DX2 analytically ! ! D56 D(14,5,6,23) -170.6728 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,1) 77.6581 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,12) -46.6459 calculate D2E/DX2 analytically ! ! D59 D(17,5,6,23) -161.234 calculate D2E/DX2 analytically ! ! D60 D(4,5,14,15) 58.2804 calculate D2E/DX2 analytically ! ! D61 D(4,5,14,20) 173.8264 calculate D2E/DX2 analytically ! ! D62 D(6,5,14,15) -63.8116 calculate D2E/DX2 analytically ! ! D63 D(6,5,14,20) 51.7343 calculate D2E/DX2 analytically ! ! D64 D(11,5,14,15) -179.369 calculate D2E/DX2 analytically ! ! D65 D(11,5,14,20) -63.8231 calculate D2E/DX2 analytically ! ! D66 D(15,8,18,2) 43.8882 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,14) -117.2216 calculate D2E/DX2 analytically ! ! D68 D(19,13,20,14) 116.0385 calculate D2E/DX2 analytically ! ! D69 D(21,13,20,14) -0.9165 calculate D2E/DX2 analytically ! ! D70 D(16,13,21,15) 117.3067 calculate D2E/DX2 analytically ! ! D71 D(19,13,21,15) -115.9327 calculate D2E/DX2 analytically ! ! D72 D(20,13,21,15) 1.005 calculate D2E/DX2 analytically ! ! D73 D(5,14,15,2) 0.1153 calculate D2E/DX2 analytically ! ! D74 D(5,14,15,18) -96.6143 calculate D2E/DX2 analytically ! ! D75 D(5,14,15,21) 110.5997 calculate D2E/DX2 analytically ! ! D76 D(17,14,15,2) 96.0732 calculate D2E/DX2 analytically ! ! D77 D(17,14,15,18) -0.6564 calculate D2E/DX2 analytically ! ! D78 D(17,14,15,21) -153.4424 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,2) -110.3325 calculate D2E/DX2 analytically ! ! D80 D(20,14,15,18) 152.9379 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,21) 0.1519 calculate D2E/DX2 analytically ! ! D82 D(5,14,20,13) -113.6239 calculate D2E/DX2 analytically ! ! D83 D(15,14,20,13) 0.4902 calculate D2E/DX2 analytically ! ! D84 D(17,14,20,13) 160.5514 calculate D2E/DX2 analytically ! ! D85 D(14,15,18,8) 126.9834 calculate D2E/DX2 analytically ! ! D86 D(21,15,18,8) -80.5582 calculate D2E/DX2 analytically ! ! D87 D(2,15,21,13) 113.4885 calculate D2E/DX2 analytically ! ! D88 D(14,15,21,13) -0.7307 calculate D2E/DX2 analytically ! ! D89 D(18,15,21,13) -160.161 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692452 0.758183 1.432658 2 6 0 -1.126580 1.364109 0.123652 3 6 0 -2.020371 0.726305 -0.695239 4 6 0 -2.027841 -0.704068 -0.705717 5 6 0 -1.142929 -1.363763 0.104662 6 6 0 -0.698446 -0.781918 1.420643 7 1 0 0.308546 1.141585 1.716190 8 1 0 -0.949569 2.437068 0.040929 9 1 0 -2.587566 1.259881 -1.451294 10 1 0 -2.600238 -1.220271 -1.470012 11 1 0 -0.975083 -2.436496 0.004053 12 1 0 0.301051 -1.177534 1.693112 13 6 0 2.382009 -0.006526 0.345806 14 6 0 0.643445 -0.681769 -1.008005 15 6 0 0.645013 0.696133 -0.996734 16 1 0 3.414394 -0.006334 -0.028642 17 1 0 0.306170 -1.426205 -1.700891 18 1 0 0.316404 1.450889 -1.683119 19 1 0 2.267220 -0.014429 1.437048 20 8 0 1.697587 -1.165936 -0.202767 21 8 0 1.703247 1.163722 -0.185847 22 1 0 -1.387078 1.125693 2.217751 23 1 0 -1.392004 -1.156252 2.203436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506357 0.000000 3 C 2.508452 1.369759 0.000000 4 C 2.914462 2.403639 1.430431 0.000000 5 C 2.543454 2.727987 2.403774 1.369299 0.000000 6 C 1.540160 2.543800 2.915335 2.508936 1.505960 7 H 1.108776 2.155291 3.378062 3.838069 3.313694 8 H 2.195831 1.090604 2.148318 3.403952 3.806280 9 H 3.487167 2.150767 1.085372 2.173999 3.375127 10 H 3.997427 3.374974 2.173862 1.085473 2.150334 11 H 3.510950 3.805503 3.403667 2.147878 1.090436 12 H 2.191320 3.310783 3.836382 3.376727 2.154747 13 C 3.349379 3.773353 4.582768 4.586834 3.784895 14 C 3.132877 2.932448 3.029259 2.688428 2.212301 15 C 2.773916 2.200000 2.682551 3.031403 2.941595 16 H 4.425615 4.745709 5.524290 5.528398 4.757055 17 H 3.948155 3.628716 3.325271 2.638079 2.315990 18 H 3.347491 2.313905 2.638455 3.330862 3.639791 19 H 3.058857 3.891433 4.845490 4.849185 3.901932 20 O 3.476943 3.805732 4.200752 3.787492 2.863945 21 O 2.919485 2.853746 3.783668 4.204750 3.817498 22 H 1.110828 2.123665 3.007670 3.507886 3.274469 23 H 2.179113 3.278440 3.513002 3.011965 2.123665 6 7 8 9 10 6 C 0.000000 7 H 2.191174 0.000000 8 H 3.511203 2.463256 0.000000 9 H 3.998217 4.293532 2.509090 0.000000 10 H 3.487815 4.918462 4.287631 2.480255 0.000000 11 H 2.195651 4.169146 4.873770 4.287346 2.508625 12 H 1.108939 2.319246 4.166426 4.916542 4.292395 13 C 3.353462 2.737766 4.142887 5.434154 5.439959 14 C 2.776514 3.295150 3.655831 3.795516 3.320379 15 C 3.135798 2.769764 2.578816 3.312703 3.798454 16 H 4.429155 3.742786 5.001922 6.296885 6.302935 17 H 3.341906 4.274341 4.419920 3.956143 2.922828 18 H 3.955842 3.413361 2.355330 2.919464 3.960721 19 H 3.063410 2.291439 4.278635 5.790970 5.796309 20 O 2.919573 3.307036 4.477551 5.079955 4.481089 21 O 3.483454 2.358692 2.951317 4.474559 5.084534 22 H 2.179123 1.768320 2.578696 3.862780 4.535956 23 H 1.110817 2.899885 4.217124 4.541378 3.867577 11 12 13 14 15 11 H 0.000000 12 H 2.463011 0.000000 13 C 4.158319 2.741693 0.000000 14 C 2.592867 2.767499 2.304639 0.000000 15 C 3.666013 3.296090 2.305059 1.377949 0.000000 16 H 5.017396 3.745537 1.098194 3.015547 3.016643 17 H 2.359901 3.403104 3.242463 1.071462 2.261630 18 H 4.430152 4.278759 3.241500 2.260744 1.071804 19 H 4.293298 2.298739 1.097291 3.010029 3.009942 20 O 2.966524 2.354741 1.453822 1.412105 2.281578 21 O 4.491223 3.313325 1.453566 2.281438 1.412812 22 H 4.214189 2.903426 4.357994 4.218465 3.827118 23 H 2.578785 1.768423 4.360715 3.831650 4.221594 16 17 18 19 20 16 H 0.000000 17 H 3.804406 0.000000 18 H 3.802412 2.877167 0.000000 19 H 1.861269 3.960491 3.960844 0.000000 20 O 2.079044 2.061106 3.308607 2.083133 0.000000 21 O 2.078886 3.309819 2.060976 2.083241 2.329726 22 H 5.420507 4.973432 4.269003 3.906823 4.541545 23 H 5.422725 4.266197 4.982083 3.909096 3.916054 21 22 23 21 O 0.000000 22 H 3.915206 0.000000 23 H 4.546596 2.281995 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 -0.692452 0.758183 1.432658 2 6 0 -1.126580 1.364109 0.123652 3 6 0 -2.020371 0.726305 -0.695239 4 6 0 -2.027841 -0.704068 -0.705717 5 6 0 -1.142929 -1.363763 0.104662 6 6 0 -0.698446 -0.781918 1.420643 7 1 0 0.308546 1.141585 1.716190 8 1 0 -0.949569 2.437068 0.040929 9 1 0 -2.587566 1.259881 -1.451294 10 1 0 -2.600238 -1.220271 -1.470012 11 1 0 -0.975083 -2.436496 0.004053 12 1 0 0.301051 -1.177534 1.693112 13 6 0 2.382009 -0.006526 0.345806 14 6 0 0.643445 -0.681769 -1.008005 15 6 0 0.645013 0.696133 -0.996734 16 1 0 3.414394 -0.006334 -0.028642 17 1 0 0.306170 -1.426205 -1.700891 18 1 0 0.316404 1.450889 -1.683119 19 1 0 2.267220 -0.014429 1.437048 20 8 0 1.697587 -1.165936 -0.202767 21 8 0 1.703247 1.163722 -0.185847 22 1 0 -1.387078 1.125693 2.217751 23 1 0 -1.392004 -1.156252 2.203436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002336 1.0904283 1.0136290 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 659.6824505381 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.16D-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) = -500.474618889 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.65D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-02 2.84D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.10D-05 1.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.65D-07 6.70D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.93D-10 2.18D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-13 4.69D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 388 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 -- -19.17120 -19.17094 -10.29391 -10.23707 -10.23642 Alpha occ. eigenvalues -- -10.18633 -10.18609 -10.18058 -10.18037 -10.16683 Alpha occ. eigenvalues -- -10.16636 -1.08858 -0.99924 -0.83488 -0.76156 Alpha occ. eigenvalues -- -0.73507 -0.73367 -0.64276 -0.61266 -0.60213 Alpha occ. eigenvalues -- -0.58611 -0.52899 -0.51165 -0.49459 -0.47009 Alpha occ. eigenvalues -- -0.44288 -0.44262 -0.43561 -0.40979 -0.40318 Alpha occ. eigenvalues -- -0.38866 -0.38294 -0.37186 -0.35611 -0.34763 Alpha occ. eigenvalues -- -0.32547 -0.31694 -0.31406 -0.28137 -0.20022 Alpha occ. eigenvalues -- -0.18194 Alpha virt. eigenvalues -- -0.00454 0.02158 0.08001 0.10662 0.11289 Alpha virt. eigenvalues -- 0.12158 0.12374 0.13101 0.14010 0.14690 Alpha virt. eigenvalues -- 0.16369 0.16737 0.17499 0.19219 0.19282 Alpha virt. eigenvalues -- 0.20299 0.22746 0.23602 0.24645 0.25208 Alpha virt. eigenvalues -- 0.30261 0.32571 0.33167 0.36888 0.43992 Alpha virt. eigenvalues -- 0.46838 0.48921 0.49034 0.51191 0.52851 Alpha virt. eigenvalues -- 0.54284 0.54516 0.55334 0.55900 0.57803 Alpha virt. eigenvalues -- 0.60375 0.61850 0.64958 0.65084 0.67522 Alpha virt. eigenvalues -- 0.69447 0.71340 0.71873 0.75148 0.76442 Alpha virt. eigenvalues -- 0.77631 0.80176 0.80632 0.81570 0.83436 Alpha virt. eigenvalues -- 0.84972 0.85507 0.85863 0.88132 0.88434 Alpha virt. eigenvalues -- 0.89192 0.89328 0.89782 0.91205 0.92809 Alpha virt. eigenvalues -- 0.94481 0.95359 0.99784 1.02623 1.02741 Alpha virt. eigenvalues -- 1.04132 1.09049 1.10115 1.13239 1.17742 Alpha virt. eigenvalues -- 1.17929 1.22153 1.24028 1.27627 1.29816 Alpha virt. eigenvalues -- 1.37795 1.38569 1.41795 1.42271 1.44422 Alpha virt. eigenvalues -- 1.48197 1.48615 1.52205 1.52982 1.60312 Alpha virt. eigenvalues -- 1.64947 1.67285 1.70422 1.73254 1.77876 Alpha virt. eigenvalues -- 1.78425 1.78952 1.86498 1.86772 1.89809 Alpha virt. eigenvalues -- 1.91786 1.92937 1.96242 1.98234 1.98691 Alpha virt. eigenvalues -- 2.00735 2.02900 2.03728 2.04265 2.10927 Alpha virt. eigenvalues -- 2.13156 2.14678 2.17335 2.20551 2.23997 Alpha virt. eigenvalues -- 2.25385 2.26544 2.29532 2.31298 2.33143 Alpha virt. eigenvalues -- 2.37946 2.41033 2.42122 2.44120 2.46715 Alpha virt. eigenvalues -- 2.47410 2.52734 2.54570 2.60081 2.64978 Alpha virt. eigenvalues -- 2.66790 2.69096 2.69984 2.70964 2.73397 Alpha virt. eigenvalues -- 2.76093 2.84542 2.85812 2.87743 2.95501 Alpha virt. eigenvalues -- 3.12822 3.16139 4.01843 4.14495 4.15157 Alpha virt. eigenvalues -- 4.24361 4.27587 4.37344 4.41449 4.46250 Alpha virt. eigenvalues -- 4.49877 4.67485 4.91688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.062962 0.375748 -0.021564 -0.031057 -0.034080 0.338483 2 C 0.375748 5.024299 0.551224 -0.042143 -0.025352 -0.033929 3 C -0.021564 0.551224 4.924645 0.515056 -0.042545 -0.031041 4 C -0.031057 -0.042143 0.515056 4.920482 0.553110 -0.021786 5 C -0.034080 -0.025352 -0.042545 0.553110 5.022518 0.376116 6 C 0.338483 -0.033929 -0.031041 -0.021786 0.376116 5.062867 7 H 0.351727 -0.033198 0.003518 0.001071 0.001665 -0.030505 8 H -0.051359 0.363373 -0.043002 0.006981 0.000189 0.005348 9 H 0.005655 -0.054324 0.368810 -0.050458 0.006253 -0.000148 10 H -0.000152 0.006255 -0.050586 0.368724 -0.054281 0.005661 11 H 0.005354 0.000180 0.006973 -0.043054 0.363410 -0.051442 12 H -0.030394 0.001616 0.001090 0.003470 -0.033169 0.351607 13 C -0.000227 0.000008 -0.000117 -0.000119 0.000018 -0.000263 14 C -0.017359 -0.011844 -0.032116 -0.032961 0.112576 -0.007072 15 C -0.007478 0.113929 -0.034672 -0.031506 -0.011687 -0.017006 16 H 0.000076 -0.000099 0.000012 0.000012 -0.000097 0.000072 17 H 0.000345 0.001351 0.002141 -0.007147 -0.025532 0.000792 18 H 0.000906 -0.026364 -0.007241 0.002064 0.001370 0.000328 19 H 0.000862 0.000683 -0.000061 -0.000057 0.000663 0.000905 20 O 0.000830 -0.000505 0.000917 0.000956 -0.015204 -0.008918 21 O -0.008787 -0.015485 0.001025 0.000892 -0.000467 0.000757 22 H 0.372932 -0.038919 -0.005994 0.001912 0.002169 -0.032589 23 H -0.032692 0.002227 0.001874 -0.005913 -0.039012 0.372976 7 8 9 10 11 12 1 C 0.351727 -0.051359 0.005655 -0.000152 0.005354 -0.030394 2 C -0.033198 0.363373 -0.054324 0.006255 0.000180 0.001616 3 C 0.003518 -0.043002 0.368810 -0.050586 0.006973 0.001090 4 C 0.001071 0.006981 -0.050458 0.368724 -0.043054 0.003470 5 C 0.001665 0.000189 0.006253 -0.054281 0.363410 -0.033169 6 C -0.030505 0.005348 -0.000148 0.005661 -0.051442 0.351607 7 H 0.605669 -0.000807 -0.000190 0.000016 -0.000174 -0.013669 8 H -0.000807 0.610666 -0.007702 -0.000142 0.000000 -0.000175 9 H -0.000190 -0.007702 0.623308 -0.007198 -0.000143 0.000016 10 H 0.000016 -0.000142 -0.007198 0.623372 -0.007704 -0.000191 11 H -0.000174 0.000000 -0.000143 -0.007704 0.610752 -0.000804 12 H -0.013669 -0.000175 0.000016 -0.000191 -0.000804 0.605559 13 C -0.000518 -0.000076 0.000000 0.000000 -0.000070 -0.000517 14 C 0.000979 0.001768 -0.000010 0.000634 -0.011347 -0.012890 15 C -0.012636 -0.011660 0.000620 0.000006 0.001683 0.000982 16 H 0.000349 0.000000 0.000000 0.000000 0.000000 0.000348 17 H -0.000064 -0.000039 -0.000013 0.000775 -0.001474 0.000690 18 H 0.000691 -0.001618 0.000810 -0.000012 -0.000038 -0.000064 19 H -0.001982 0.000011 0.000000 0.000000 0.000010 -0.001994 20 O 0.000164 -0.000020 0.000002 -0.000026 0.001103 0.017323 21 O 0.017106 0.001144 -0.000026 0.000002 -0.000019 0.000179 22 H -0.040585 -0.000624 -0.000075 0.000005 -0.000124 0.004601 23 H 0.004591 -0.000123 0.000005 -0.000076 -0.000615 -0.040673 13 14 15 16 17 18 1 C -0.000227 -0.017359 -0.007478 0.000076 0.000345 0.000906 2 C 0.000008 -0.011844 0.113929 -0.000099 0.001351 -0.026364 3 C -0.000117 -0.032116 -0.034672 0.000012 0.002141 -0.007241 4 C -0.000119 -0.032961 -0.031506 0.000012 -0.007147 0.002064 5 C 0.000018 0.112576 -0.011687 -0.000097 -0.025532 0.001370 6 C -0.000263 -0.007072 -0.017006 0.000072 0.000792 0.000328 7 H -0.000518 0.000979 -0.012636 0.000349 -0.000064 0.000691 8 H -0.000076 0.001768 -0.011660 0.000000 -0.000039 -0.001618 9 H 0.000000 -0.000010 0.000620 0.000000 -0.000013 0.000810 10 H 0.000000 0.000634 0.000006 0.000000 0.000775 -0.000012 11 H -0.000070 -0.011347 0.001683 0.000000 -0.001474 -0.000038 12 H -0.000517 -0.012890 0.000982 0.000348 0.000690 -0.000064 13 C 4.678991 -0.051672 -0.051777 0.364556 0.005775 0.005756 14 C -0.051672 4.952866 0.493606 0.003211 0.385632 -0.039172 15 C -0.051777 0.493606 4.954147 0.003272 -0.039264 0.385743 16 H 0.364556 0.003211 0.003272 0.612222 0.000073 0.000079 17 H 0.005775 0.385632 -0.039264 0.000073 0.538240 -0.000360 18 H 0.005756 -0.039172 0.385743 0.000079 -0.000360 0.539247 19 H 0.358196 0.005495 0.005427 -0.062060 -0.000333 -0.000338 20 O 0.246003 0.207663 -0.033134 -0.038476 -0.038048 0.002470 21 O 0.246280 -0.033000 0.207041 -0.038517 0.002472 -0.038132 22 H -0.000039 0.000371 0.002372 -0.000002 0.000005 -0.000091 23 H -0.000040 0.002341 0.000366 -0.000002 -0.000089 0.000005 19 20 21 22 23 1 C 0.000862 0.000830 -0.008787 0.372932 -0.032692 2 C 0.000683 -0.000505 -0.015485 -0.038919 0.002227 3 C -0.000061 0.000917 0.001025 -0.005994 0.001874 4 C -0.000057 0.000956 0.000892 0.001912 -0.005913 5 C 0.000663 -0.015204 -0.000467 0.002169 -0.039012 6 C 0.000905 -0.008918 0.000757 -0.032589 0.372976 7 H -0.001982 0.000164 0.017106 -0.040585 0.004591 8 H 0.000011 -0.000020 0.001144 -0.000624 -0.000123 9 H 0.000000 0.000002 -0.000026 -0.000075 0.000005 10 H 0.000000 -0.000026 0.000002 0.000005 -0.000076 11 H 0.000010 0.001103 -0.000019 -0.000124 -0.000615 12 H -0.001994 0.017323 0.000179 0.004601 -0.040673 13 C 0.358196 0.246003 0.246280 -0.000039 -0.000040 14 C 0.005495 0.207663 -0.033000 0.000371 0.002341 15 C 0.005427 -0.033134 0.207041 0.002372 0.000366 16 H -0.062060 -0.038476 -0.038517 -0.000002 -0.000002 17 H -0.000333 -0.038048 0.002472 0.000005 -0.000089 18 H -0.000338 0.002470 -0.038132 -0.000091 0.000005 19 H 0.637208 -0.046661 -0.046723 0.000033 0.000031 20 O -0.046661 8.238164 -0.040337 -0.000036 0.000157 21 O -0.046723 -0.040337 8.239381 0.000155 -0.000036 22 H 0.000033 -0.000036 0.000155 0.603383 -0.013426 23 H 0.000031 0.000157 -0.000036 -0.013426 0.603668 Mulliken charges: 1 1 C -0.280733 2 C -0.158730 3 C -0.108348 4 C -0.108529 5 C -0.158630 6 C -0.281211 7 H 0.146782 8 H 0.127868 9 H 0.114808 10 H 0.114918 11 H 0.127542 12 H 0.147061 13 C 0.199853 14 C 0.082304 15 C 0.081625 16 H 0.154970 17 H 0.174073 18 H 0.173963 19 H 0.150685 20 O -0.494387 21 O -0.494907 22 H 0.144567 23 H 0.144456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010617 2 C -0.030862 3 C 0.006460 4 C 0.006389 5 C -0.031088 6 C 0.010306 13 C 0.505508 14 C 0.256377 15 C 0.255588 20 O -0.494387 21 O -0.494907 APT charges: 1 1 C -0.861371 2 C -0.613251 3 C -0.462074 4 C -0.460627 5 C -0.612959 6 C -0.861713 7 H 0.332278 8 H 0.456626 9 H 0.581153 10 H 0.581651 11 H 0.457350 12 H 0.331731 13 C -0.542460 14 C -0.352292 15 C -0.352786 16 H 0.627643 17 H 0.509824 18 H 0.510901 19 H 0.327015 20 O -0.345536 21 O -0.346501 22 H 0.547551 23 H 0.547847 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018458 2 C -0.156625 3 C 0.119079 4 C 0.121024 5 C -0.155609 6 C 0.017865 13 C 0.412198 14 C 0.157532 15 C 0.158115 20 O -0.345536 21 O -0.346501 Electronic spatial extent (au): = 1397.2606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3435 Y= -0.0005 Z= -0.1827 Tot= 0.3890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0323 YY= -65.9753 ZZ= -61.7891 XY= -0.0163 XZ= 2.9121 YZ= -0.0394 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4334 YY= -1.3764 ZZ= 2.8098 XY= -0.0163 XZ= 2.9121 YZ= -0.0394 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.3993 YYY= 0.1278 ZZZ= -2.1722 XYY= -4.8896 XXY= -0.1413 XXZ= 1.3178 XZZ= 3.0841 YZZ= -0.0465 YYZ= -5.1795 XYZ= -0.0785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -938.5149 YYYY= -455.7484 ZZZZ= -405.0803 XXXY= -0.2998 XXXZ= 20.1842 YYYX= 0.0809 YYYZ= -0.0660 ZZZX= 1.5365 ZZZY= 0.1991 XXYY= -257.1612 XXZZ= -217.0763 YYZZ= -137.6972 XXYZ= -0.1949 YYXZ= 3.6481 ZZXY= 0.0447 N-N= 6.596824505381D+02 E-N=-2.484484192609D+03 KE= 4.959011637068D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 189.213 -0.194 178.108 7.163 0.181 128.181 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 0.000696188 0.008843730 0.013112904 2 6 0.011030954 0.005523072 0.003296146 3 6 -0.021500852 -0.025537854 -0.001283481 4 6 -0.021002474 0.025908646 -0.001050416 5 6 0.011119101 -0.005609665 0.003248429 6 6 0.000763135 -0.009069494 0.012971098 7 1 -0.008955811 -0.000151673 -0.003065665 8 1 -0.004473221 -0.000194681 -0.000340509 9 1 0.001078995 0.001857529 -0.001849804 10 1 0.001076291 -0.001840827 -0.001824460 11 1 -0.004416352 0.000131190 -0.000377007 12 1 -0.009011615 0.000305225 -0.003022304 13 6 -0.022440113 0.000212405 -0.021272051 14 6 0.013188663 -0.017559060 0.013299371 15 6 0.013210690 0.017253529 0.013511678 16 1 0.001070385 -0.000071079 0.008027540 17 1 0.004195971 0.005950795 -0.009858336 18 1 0.004182249 -0.005931484 -0.009845620 19 1 0.007411399 -0.000012679 -0.001949954 20 8 0.006796991 0.016672898 -0.000990560 21 8 0.006693729 -0.016716557 -0.001188949 22 1 0.004648313 -0.001797369 -0.004809211 23 1 0.004637386 0.001833404 -0.004738838 ------------------------------------------------------------------- Cartesian Forces: Max 0.025908646 RMS 0.009880510 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017867062 RMS 0.004143725 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 --- -0.03035 0.00108 0.00121 0.00412 0.00633 Eigenvalues --- 0.00778 0.01114 0.01170 0.01217 0.01337 Eigenvalues --- 0.01556 0.02014 0.02116 0.02599 0.03048 Eigenvalues --- 0.03248 0.03603 0.03883 0.04000 0.04225 Eigenvalues --- 0.05355 0.05641 0.06127 0.06413 0.07026 Eigenvalues --- 0.07432 0.07909 0.07973 0.09107 0.09352 Eigenvalues --- 0.09792 0.10093 0.10428 0.11134 0.11771 Eigenvalues --- 0.11803 0.12378 0.14992 0.17486 0.18748 Eigenvalues --- 0.23616 0.25055 0.25853 0.26301 0.28481 Eigenvalues --- 0.28931 0.29827 0.30351 0.30456 0.31370 Eigenvalues --- 0.31784 0.32421 0.32567 0.33594 0.34453 Eigenvalues --- 0.35031 0.35572 0.36158 0.36219 0.37569 Eigenvalues --- 0.43030 0.45480 0.46686 Eigenvectors required to have negative eigenvalues: R15 R7 D78 D80 D76 1 0.48714 0.44210 -0.25061 0.22950 -0.20679 D84 D74 D89 A52 R16 1 0.18044 0.17717 -0.16371 0.14694 0.13998 RFO step: Lambda0=2.217504537D-04 Lambda=-1.89296266D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.03203083 RMS(Int)= 0.00051524 Iteration 2 RMS(Cart)= 0.00042164 RMS(Int)= 0.00026670 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00026670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84660 0.00279 0.00000 0.00938 0.00926 2.85586 R2 2.91048 0.00549 0.00000 0.02134 0.02107 2.93155 R3 2.09528 -0.00892 0.00000 -0.01800 -0.01800 2.07729 R4 2.09916 -0.00690 0.00000 -0.01623 -0.01623 2.08293 R5 2.58847 0.01787 0.00000 0.02044 0.02039 2.60886 R6 2.06094 -0.00073 0.00000 -0.00283 -0.00291 2.05803 R7 4.15740 0.00747 0.00000 0.09162 0.09192 4.24932 R8 4.37265 0.00479 0.00000 0.09518 0.09467 4.46732 R9 2.70312 -0.01779 0.00000 -0.03153 -0.03165 2.67148 R10 2.05106 0.00164 0.00000 0.00378 0.00378 2.05484 R11 2.58760 0.01768 0.00000 0.02015 0.02009 2.60769 R12 2.05125 0.00159 0.00000 0.00371 0.00371 2.05495 R13 2.84585 0.00309 0.00000 0.00966 0.00957 2.85543 R14 2.06063 -0.00077 0.00000 -0.00182 -0.00182 2.05880 R15 4.18064 0.00909 0.00000 0.10601 0.10640 4.28704 R16 4.37659 0.00836 0.00000 0.13421 0.13387 4.51046 R17 2.09559 -0.00897 0.00000 -0.01789 -0.01789 2.07770 R18 2.09914 -0.00685 0.00000 -0.01612 -0.01612 2.08302 R19 4.45093 0.00364 0.00000 0.09800 0.09829 4.54922 R20 2.07529 -0.00173 0.00000 0.00146 0.00146 2.07675 R21 2.07358 -0.00271 0.00000 -0.00058 -0.00058 2.07300 R22 2.74732 -0.01301 0.00000 -0.03898 -0.03886 2.70846 R23 2.74684 -0.01301 0.00000 -0.03933 -0.03922 2.70762 R24 2.60395 0.00414 0.00000 0.00698 0.00722 2.61117 R25 2.02477 -0.00047 0.00000 0.00251 0.00265 2.02742 R26 2.66849 -0.00786 0.00000 -0.02719 -0.02723 2.64126 R27 2.02542 0.00013 0.00000 0.00183 0.00202 2.02744 R28 2.66983 -0.00786 0.00000 -0.02631 -0.02636 2.64346 A1 1.97614 -0.00165 0.00000 -0.00643 -0.00658 1.96956 A2 1.92123 -0.00143 0.00000 -0.00778 -0.00769 1.91354 A3 1.87640 0.00066 0.00000 0.00403 0.00406 1.88046 A4 1.92974 0.00218 0.00000 0.01023 0.01025 1.93999 A5 1.91125 0.00085 0.00000 -0.00020 -0.00016 1.91109 A6 1.84357 -0.00056 0.00000 0.00048 0.00045 1.84402 A7 2.11796 -0.00029 0.00000 -0.00694 -0.00685 2.11111 A8 1.99860 0.00119 0.00000 0.01617 0.01600 2.01460 A9 1.65925 0.00000 0.00000 -0.01273 -0.01264 1.64661 A10 2.11052 -0.00001 0.00000 -0.01726 -0.01723 2.09329 A11 2.11608 -0.00189 0.00000 -0.01778 -0.01800 2.09808 A12 1.65050 0.00424 0.00000 0.04192 0.04171 1.69221 A13 1.52836 0.00230 0.00000 0.02782 0.02793 1.55629 A14 1.70055 -0.00153 0.00000 -0.00609 -0.00563 1.69491 A15 2.06394 0.00020 0.00000 0.00176 0.00153 2.06547 A16 2.12766 -0.00162 0.00000 -0.01633 -0.01635 2.11131 A17 2.07574 0.00101 0.00000 0.01003 0.00989 2.08563 A18 2.06468 0.00011 0.00000 0.00243 0.00220 2.06688 A19 2.07539 0.00114 0.00000 0.01011 0.00998 2.08537 A20 2.12749 -0.00163 0.00000 -0.01683 -0.01682 2.11067 A21 2.11971 -0.00041 0.00000 -0.00718 -0.00711 2.11260 A22 2.11627 -0.00129 0.00000 -0.01656 -0.01702 2.09926 A23 1.64653 0.00448 0.00000 0.03945 0.03918 1.68571 A24 1.52674 0.00246 0.00000 0.02259 0.02281 1.54955 A25 1.99905 0.00042 0.00000 0.01241 0.01219 2.01124 A26 1.65296 -0.00007 0.00000 -0.01355 -0.01347 1.63948 A27 2.10250 -0.00045 0.00000 -0.01957 -0.01970 2.08279 A28 1.70376 -0.00075 0.00000 0.00654 0.00703 1.71080 A29 1.37478 0.00124 0.00000 0.02510 0.02544 1.40022 A30 1.97612 -0.00142 0.00000 -0.00566 -0.00576 1.97035 A31 1.92977 0.00220 0.00000 0.01061 0.01063 1.94040 A32 1.91124 0.00066 0.00000 -0.00092 -0.00091 1.91034 A33 1.92079 -0.00160 0.00000 -0.00728 -0.00724 1.91355 A34 1.87687 0.00072 0.00000 0.00327 0.00332 1.88019 A35 1.84355 -0.00053 0.00000 0.00020 0.00017 1.84372 A36 2.02354 -0.00745 0.00000 -0.06324 -0.06319 1.96035 A37 1.89025 0.00077 0.00000 0.01542 0.01494 1.90519 A38 1.89034 0.00067 0.00000 0.01569 0.01519 1.90553 A39 1.89680 0.00069 0.00000 0.01207 0.01193 1.90873 A40 1.89725 0.00082 0.00000 0.01229 0.01218 1.90944 A41 1.85897 0.00561 0.00000 0.01360 0.01356 1.87253 A42 1.88081 -0.00198 0.00000 -0.01176 -0.01171 1.86910 A43 1.78266 0.00795 0.00000 0.03905 0.03889 1.82155 A44 2.34677 -0.00554 0.00000 -0.05336 -0.05366 2.29310 A45 1.91489 -0.00210 0.00000 -0.00578 -0.00596 1.90893 A46 1.94499 0.00589 0.00000 0.04279 0.04212 1.98711 A47 1.88269 -0.00040 0.00000 -0.00593 -0.00594 1.87675 A48 1.78277 0.00665 0.00000 0.03719 0.03690 1.81966 A49 2.34421 -0.00459 0.00000 -0.04581 -0.04592 2.29828 A50 1.91399 -0.00207 0.00000 -0.00590 -0.00603 1.90796 A51 1.94351 0.00512 0.00000 0.03905 0.03870 1.98221 A52 1.56167 0.00020 0.00000 -0.01018 -0.00977 1.55191 A53 1.86834 -0.00071 0.00000 -0.00093 -0.00076 1.86758 A54 1.86841 -0.00073 0.00000 -0.00113 -0.00098 1.86743 D1 0.52787 0.00327 0.00000 0.02211 0.02208 0.54996 D2 -2.94612 -0.00021 0.00000 -0.00822 -0.00830 -2.95441 D3 -1.19108 -0.00170 0.00000 -0.01829 -0.01806 -1.20915 D4 -1.35500 0.00023 0.00000 0.00237 0.00217 -1.35282 D5 2.69770 0.00382 0.00000 0.02485 0.02484 2.72254 D6 -0.77629 0.00033 0.00000 -0.00549 -0.00554 -0.78184 D7 0.97874 -0.00115 0.00000 -0.01556 -0.01531 0.96343 D8 0.81483 0.00078 0.00000 0.00510 0.00493 0.81976 D9 -1.58555 0.00278 0.00000 0.02362 0.02362 -1.56193 D10 1.22365 -0.00070 0.00000 -0.00672 -0.00677 1.21688 D11 2.97868 -0.00219 0.00000 -0.01679 -0.01653 2.96215 D12 2.81477 -0.00026 0.00000 0.00387 0.00371 2.81847 D13 -0.00445 0.00008 0.00000 -0.00173 -0.00170 -0.00615 D14 2.16016 -0.00138 0.00000 -0.00734 -0.00735 2.15281 D15 -2.09867 -0.00037 0.00000 -0.00152 -0.00151 -2.10018 D16 -2.16964 0.00151 0.00000 0.00540 0.00545 -2.16418 D17 -0.00502 0.00005 0.00000 -0.00021 -0.00020 -0.00522 D18 2.01933 0.00106 0.00000 0.00561 0.00565 2.02497 D19 2.08918 0.00043 0.00000 -0.00098 -0.00096 2.08822 D20 -2.02938 -0.00103 0.00000 -0.00658 -0.00662 -2.03600 D21 -0.00504 -0.00002 0.00000 -0.00077 -0.00077 -0.00581 D22 -0.55166 -0.00403 0.00000 -0.02454 -0.02463 -0.57629 D23 2.78237 -0.00167 0.00000 0.00157 0.00160 2.78397 D24 2.94458 -0.00092 0.00000 0.00128 0.00067 2.94525 D25 -0.00457 0.00144 0.00000 0.02739 0.02689 0.02232 D26 1.17216 -0.00142 0.00000 -0.01447 -0.01477 1.15739 D27 -1.77699 0.00094 0.00000 0.01164 0.01146 -1.76553 D28 1.63347 -0.00252 0.00000 -0.02849 -0.02844 1.60503 D29 -1.31568 -0.00016 0.00000 -0.00238 -0.00222 -1.31789 D30 1.10959 0.00185 0.00000 0.01671 0.01656 1.12615 D31 -0.90685 0.00127 0.00000 0.00854 0.00858 -0.89827 D32 -1.02106 0.00149 0.00000 0.01917 0.01902 -1.00204 D33 -3.03749 0.00091 0.00000 0.01100 0.01103 -3.02646 D34 3.12666 0.00282 0.00000 0.02987 0.02972 -3.12681 D35 1.11022 0.00224 0.00000 0.02170 0.02174 1.13195 D36 0.00178 0.00002 0.00000 -0.00037 -0.00034 0.00145 D37 -2.95442 0.00242 0.00000 0.02664 0.02717 -2.92725 D38 2.95679 -0.00256 0.00000 -0.02863 -0.02911 2.92767 D39 0.00058 -0.00016 0.00000 -0.00162 -0.00161 -0.00102 D40 0.54679 0.00393 0.00000 0.02381 0.02384 0.57063 D41 -2.94114 -0.00043 0.00000 -0.01324 -0.01262 -2.95377 D42 -1.16738 0.00127 0.00000 0.01623 0.01654 -1.15085 D43 -1.62799 0.00288 0.00000 0.03441 0.03445 -1.59354 D44 -2.78602 0.00177 0.00000 -0.00096 -0.00105 -2.78707 D45 0.00923 -0.00258 0.00000 -0.03802 -0.03751 -0.02828 D46 1.78299 -0.00089 0.00000 -0.00855 -0.00835 1.77464 D47 1.32239 0.00073 0.00000 0.00963 0.00956 1.33195 D48 -0.51995 -0.00338 0.00000 -0.01923 -0.01922 -0.53917 D49 -2.68947 -0.00400 0.00000 -0.02341 -0.02341 -2.71288 D50 1.59378 -0.00294 0.00000 -0.02168 -0.02169 1.57209 D51 2.94632 0.00101 0.00000 0.02062 0.02073 2.96704 D52 0.77680 0.00039 0.00000 0.01644 0.01653 0.79334 D53 -1.22314 0.00145 0.00000 0.01817 0.01826 -1.20488 D54 1.19065 0.00180 0.00000 0.01775 0.01743 1.20808 D55 -0.97886 0.00119 0.00000 0.01357 0.01324 -0.96562 D56 -2.97880 0.00225 0.00000 0.01530 0.01497 -2.96384 D57 1.35539 -0.00059 0.00000 -0.00903 -0.00877 1.34662 D58 -0.81412 -0.00120 0.00000 -0.01321 -0.01296 -0.82708 D59 -2.81406 -0.00014 0.00000 -0.01149 -0.01124 -2.82530 D60 1.01719 -0.00188 0.00000 -0.01487 -0.01473 1.00246 D61 3.03384 -0.00136 0.00000 -0.00807 -0.00830 3.02554 D62 -1.11372 -0.00210 0.00000 -0.01139 -0.01118 -1.12491 D63 0.90293 -0.00159 0.00000 -0.00459 -0.00476 0.89817 D64 -3.13058 -0.00240 0.00000 -0.02253 -0.02213 3.13048 D65 -1.11392 -0.00189 0.00000 -0.01573 -0.01571 -1.12963 D66 0.76599 0.00295 0.00000 0.01621 0.01654 0.78253 D67 -2.04590 -0.00470 0.00000 -0.04037 -0.04071 -2.08661 D68 2.02525 0.00362 0.00000 0.02019 0.02027 2.04552 D69 -0.01600 -0.00066 0.00000 -0.00749 -0.00784 -0.02383 D70 2.04739 0.00452 0.00000 0.03897 0.03926 2.08664 D71 -2.02341 -0.00378 0.00000 -0.02128 -0.02140 -2.04481 D72 0.01754 0.00041 0.00000 0.00626 0.00654 0.02409 D73 0.00201 0.00026 0.00000 -0.00285 -0.00281 -0.00080 D74 -1.68624 0.00413 0.00000 0.01325 0.01334 -1.67290 D75 1.93033 0.00681 0.00000 0.03466 0.03427 1.96460 D76 1.67679 -0.00378 0.00000 -0.00755 -0.00775 1.66904 D77 -0.01146 0.00009 0.00000 0.00854 0.00840 -0.00306 D78 -2.67808 0.00277 0.00000 0.02996 0.02933 -2.64875 D79 -1.92567 -0.00700 0.00000 -0.03964 -0.03929 -1.96496 D80 2.66927 -0.00313 0.00000 -0.02355 -0.02315 2.64612 D81 0.00265 -0.00045 0.00000 -0.00213 -0.00221 0.00044 D82 -1.98311 -0.00017 0.00000 0.00246 0.00274 -1.98037 D83 0.00856 0.00064 0.00000 0.00593 0.00615 0.01470 D84 2.80215 -0.00452 0.00000 -0.04260 -0.04412 2.75803 D85 2.21628 -0.00183 0.00000 -0.01138 -0.01132 2.20496 D86 -1.40601 -0.00598 0.00000 -0.04216 -0.04262 -1.44863 D87 1.98075 0.00204 0.00000 0.00655 0.00634 1.98709 D88 -0.01275 0.00006 0.00000 -0.00256 -0.00265 -0.01540 D89 -2.79534 0.00445 0.00000 0.03558 0.03651 -2.75883 Item Value Threshold Converged? Maximum Force 0.017867 0.000450 NO RMS Force 0.004144 0.000300 NO Maximum Displacement 0.147297 0.001800 NO RMS Displacement 0.032046 0.001200 NO Predicted change in Energy=-9.811790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715003 0.764201 1.441840 2 6 0 -1.149221 1.362141 0.123579 3 6 0 -2.067220 0.717014 -0.680786 4 6 0 -2.075547 -0.696619 -0.689394 5 6 0 -1.167537 -1.363665 0.107335 6 6 0 -0.720926 -0.787058 1.430688 7 1 0 0.274964 1.155139 1.716594 8 1 0 -0.988782 2.434429 0.021019 9 1 0 -2.626419 1.260354 -1.438718 10 1 0 -2.641946 -1.223842 -1.453424 11 1 0 -1.025526 -2.438218 -0.002747 12 1 0 0.267454 -1.189927 1.694579 13 6 0 2.421765 -0.006983 0.323535 14 6 0 0.694817 -0.683621 -0.995271 15 6 0 0.694005 0.698066 -0.980013 16 1 0 3.465059 -0.003352 -0.021795 17 1 0 0.353560 -1.385017 -1.731899 18 1 0 0.355693 1.419303 -1.698637 19 1 0 2.345166 -0.019663 1.417770 20 8 0 1.752680 -1.155325 -0.212987 21 8 0 1.752912 1.152718 -0.187034 22 1 0 -1.405297 1.129142 2.219817 23 1 0 -1.409724 -1.157149 2.207624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511254 0.000000 3 C 2.517193 1.380549 0.000000 4 C 2.920144 2.399479 1.413684 0.000000 5 C 2.552157 2.725916 2.399955 1.379930 0.000000 6 C 1.551311 2.551671 2.921140 2.517524 1.511026 7 H 1.099253 2.146823 3.380120 3.839621 3.318870 8 H 2.209830 1.089064 2.145944 3.389573 3.803277 9 H 3.492463 2.152498 1.087375 2.166724 3.376994 10 H 4.005994 3.376755 2.166611 1.087434 2.151604 11 H 3.526860 3.804469 3.391217 2.146438 1.089472 12 H 2.201752 3.314824 3.837901 3.378807 2.146795 13 C 3.418281 3.829677 4.656589 4.661271 3.843231 14 C 3.165958 2.972784 3.112800 2.787229 2.268604 15 C 2.802687 2.248643 2.777456 3.114486 2.983018 16 H 4.494918 4.814279 5.617767 5.623578 4.829915 17 H 3.979144 3.639784 3.373951 2.731532 2.386833 18 H 3.382033 2.364002 2.720247 3.377370 3.650572 19 H 3.159059 3.974299 4.941233 4.943796 3.982797 20 O 3.537300 3.856416 4.279735 3.884932 2.945112 21 O 2.982412 2.926212 3.876473 4.281298 3.866247 22 H 1.102242 2.124636 3.003579 3.499450 3.276156 23 H 2.181891 3.279928 3.505381 3.008010 2.124269 6 7 8 9 10 6 C 0.000000 7 H 2.201288 0.000000 8 H 3.526598 2.471561 0.000000 9 H 4.007031 4.287784 2.488200 0.000000 10 H 3.492735 4.921070 4.276667 2.484289 0.000000 11 H 2.207678 4.190420 4.872843 4.278354 2.488370 12 H 1.099471 2.345181 4.185079 4.918936 4.286686 13 C 3.422106 2.810675 4.205215 5.495075 5.502681 14 C 2.810748 3.303260 3.686405 3.873795 3.411118 15 C 3.165297 2.766985 2.617020 3.398793 3.878971 16 H 4.499597 3.813241 5.077529 6.380496 6.390201 17 H 3.393233 4.283769 4.411663 3.995525 3.012736 18 H 3.977413 3.426384 2.407345 2.997635 4.004022 19 H 3.160693 2.398998 4.369060 5.874915 5.879208 20 O 2.992660 3.353382 4.522909 5.149217 4.566850 21 O 3.535482 2.410008 3.033637 4.555968 5.154276 22 H 2.182410 1.754191 2.590747 3.859176 4.534152 23 H 1.102289 2.902750 4.225856 4.540978 3.863430 11 12 13 14 15 11 H 0.000000 12 H 2.472032 0.000000 13 C 4.230979 2.814280 0.000000 14 C 2.650150 2.770249 2.275839 0.000000 15 C 3.707845 3.301500 2.276288 1.381771 0.000000 16 H 5.108258 3.818190 1.098967 3.014078 3.014782 17 H 2.449710 3.433107 3.225099 1.072862 2.240640 18 H 4.434443 4.281329 3.223682 2.243216 1.072874 19 H 4.385071 2.400631 1.096986 2.997876 2.998472 20 O 3.067319 2.417829 1.433256 1.397694 2.268079 21 O 4.544062 3.351871 1.432812 2.268249 1.398860 22 H 4.220198 2.907242 4.419624 4.246573 3.851209 23 H 2.583502 1.754200 4.421876 3.861588 4.246002 16 17 18 19 20 16 H 0.000000 17 H 3.809840 0.000000 18 H 3.808399 2.804519 0.000000 19 H 1.823945 3.968766 3.967445 0.000000 20 O 2.072641 2.077833 3.284424 2.073677 0.000000 21 O 2.072498 3.284036 2.075628 2.073797 2.308189 22 H 5.479757 5.003062 4.305760 4.003624 4.594578 23 H 5.483163 4.322145 5.001368 4.002118 3.982482 21 22 23 21 O 0.000000 22 H 3.970866 0.000000 23 H 4.590440 2.286328 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 -0.740412 0.768973 1.426889 2 6 0 -1.156766 1.362759 0.101009 3 6 0 -2.063862 0.715112 -0.713635 4 6 0 -2.072150 -0.698542 -0.717899 5 6 0 -1.175013 -1.363084 0.093110 6 6 0 -0.746270 -0.782314 1.420547 7 1 0 0.245778 1.160762 1.713745 8 1 0 -0.994898 2.434716 -0.002756 9 1 0 -2.612750 1.256067 -1.480754 10 1 0 -2.628215 -1.228163 -1.487838 11 1 0 -1.031589 -2.437980 -0.011657 12 1 0 0.238436 -1.184361 1.699021 13 6 0 2.411120 -0.005773 0.353456 14 6 0 0.702090 -0.686543 -0.986398 15 6 0 0.701149 0.695185 -0.975508 16 1 0 3.458980 -0.003244 0.022229 17 1 0 0.370767 -1.390254 -1.725350 18 1 0 0.372607 1.414158 -1.700902 19 1 0 2.319759 -0.015002 1.446592 20 8 0 1.749273 -1.155792 -0.188425 21 8 0 1.749283 1.152321 -0.169746 22 1 0 -1.441124 1.136373 2.194324 23 1 0 -1.445513 -1.149945 2.189278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9128475 1.0513941 0.9803449 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 655.6924491462 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= 9.10D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001415 0.006552 -0.000077 Ang= 0.77 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) = -500.484522176 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0092 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 -0.000231764 0.003160967 0.004431082 2 6 0.003444823 0.001280905 0.000652652 3 6 -0.008878864 -0.007043200 0.001251389 4 6 -0.008657778 0.007152726 0.001182586 5 6 0.003579306 -0.001717044 0.000894436 6 6 -0.000229292 -0.003112993 0.004345849 7 1 -0.002702686 0.000155710 -0.000970929 8 1 -0.003054742 0.000556052 0.000896020 9 1 0.000832805 0.000689452 -0.000852882 10 1 0.000778431 -0.000686364 -0.000807732 11 1 -0.002647616 -0.000146998 0.000255055 12 1 -0.002715510 -0.000083835 -0.000994263 13 6 -0.007049504 0.000075502 -0.007521160 14 6 0.003629671 -0.006669532 0.005173437 15 6 0.004028120 0.007121203 0.005765257 16 1 0.000741027 -0.000051317 0.003367719 17 1 0.003661086 0.002885564 -0.005560207 18 1 0.004059315 -0.003364453 -0.006275000 19 1 0.002878183 0.000007593 -0.000464629 20 8 0.002980633 0.005192108 -0.000881286 21 8 0.003053820 -0.005382562 -0.001068210 22 1 0.001227977 -0.000619554 -0.001435287 23 1 0.001272558 0.000600070 -0.001383897 ------------------------------------------------------------------- Cartesian Forces: Max 0.008878864 RMS 0.003609802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005745344 RMS 0.001554910 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 --- -0.03064 0.00108 0.00120 0.00412 0.00634 Eigenvalues --- 0.00784 0.01115 0.01176 0.01219 0.01326 Eigenvalues --- 0.01542 0.02002 0.02115 0.02598 0.03048 Eigenvalues --- 0.03234 0.03603 0.03882 0.03999 0.04218 Eigenvalues --- 0.05293 0.05636 0.05978 0.06407 0.07025 Eigenvalues --- 0.07396 0.07914 0.08024 0.09070 0.09302 Eigenvalues --- 0.09792 0.10099 0.10426 0.11131 0.11764 Eigenvalues --- 0.11795 0.12371 0.14986 0.17482 0.18748 Eigenvalues --- 0.23615 0.25048 0.25852 0.26297 0.28477 Eigenvalues --- 0.28920 0.29826 0.30349 0.30456 0.31370 Eigenvalues --- 0.31792 0.32417 0.32567 0.33587 0.34445 Eigenvalues --- 0.35031 0.35549 0.36158 0.36215 0.37584 Eigenvalues --- 0.43028 0.45473 0.46588 Eigenvectors required to have negative eigenvalues: R15 R7 D78 D80 D76 1 0.49583 0.44926 -0.24043 0.22127 -0.20107 D84 D74 D89 A52 R16 1 0.18505 0.17266 -0.16621 0.14815 0.14340 RFO step: Lambda0=6.383278042D-07 Lambda=-5.72198172D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.02455042 RMS(Int)= 0.00052924 Iteration 2 RMS(Cart)= 0.00037436 RMS(Int)= 0.00030452 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00030452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85586 0.00098 0.00000 0.00492 0.00487 2.86072 R2 2.93155 0.00211 0.00000 0.01053 0.01047 2.94202 R3 2.07729 -0.00262 0.00000 -0.00556 -0.00556 2.07172 R4 2.08293 -0.00199 0.00000 -0.00529 -0.00529 2.07765 R5 2.60886 0.00575 0.00000 0.00778 0.00781 2.61667 R6 2.05803 -0.00020 0.00000 -0.00048 -0.00042 2.05761 R7 4.24932 0.00378 0.00000 0.06435 0.06384 4.31316 R8 4.46732 0.00305 0.00000 0.13185 0.13174 4.59905 R9 2.67148 -0.00498 0.00000 -0.00726 -0.00721 2.66427 R10 2.05484 0.00051 0.00000 0.00141 0.00141 2.05625 R11 2.60769 0.00570 0.00000 0.00809 0.00811 2.61580 R12 2.05495 0.00049 0.00000 0.00136 0.00136 2.05631 R13 2.85543 0.00110 0.00000 0.00510 0.00510 2.86053 R14 2.05880 -0.00023 0.00000 -0.00059 -0.00059 2.05821 R15 4.28704 0.00464 0.00000 0.06543 0.06509 4.35213 R16 4.51046 0.00487 0.00000 0.14974 0.15017 4.66063 R17 2.07770 -0.00265 0.00000 -0.00568 -0.00568 2.07202 R18 2.08302 -0.00197 0.00000 -0.00526 -0.00526 2.07776 R19 4.54922 0.00282 0.00000 0.16641 0.16688 4.71610 R20 2.07675 -0.00035 0.00000 0.00100 0.00100 2.07774 R21 2.07300 -0.00067 0.00000 0.00087 0.00087 2.07387 R22 2.70846 -0.00359 0.00000 -0.01235 -0.01251 2.69595 R23 2.70762 -0.00357 0.00000 -0.01203 -0.01220 2.69542 R24 2.61117 0.00184 0.00000 0.00491 0.00512 2.61629 R25 2.02742 -0.00010 0.00000 0.00351 0.00346 2.03088 R26 2.64126 -0.00180 0.00000 -0.00800 -0.00793 2.63333 R27 2.02744 0.00007 0.00000 0.00296 0.00296 2.03040 R28 2.64346 -0.00184 0.00000 -0.00917 -0.00910 2.63436 A1 1.96956 -0.00056 0.00000 -0.00247 -0.00252 1.96704 A2 1.91354 -0.00055 0.00000 -0.00265 -0.00260 1.91094 A3 1.88046 0.00024 0.00000 0.00052 0.00050 1.88097 A4 1.93999 0.00076 0.00000 0.00521 0.00520 1.94519 A5 1.91109 0.00027 0.00000 -0.00171 -0.00167 1.90941 A6 1.84402 -0.00015 0.00000 0.00120 0.00119 1.84521 A7 2.11111 -0.00027 0.00000 -0.00721 -0.00728 2.10382 A8 2.01460 0.00063 0.00000 0.00619 0.00612 2.02072 A9 1.64661 -0.00013 0.00000 -0.00794 -0.00777 1.63884 A10 2.09329 -0.00022 0.00000 -0.01588 -0.01588 2.07741 A11 2.09808 -0.00091 0.00000 -0.01130 -0.01173 2.08636 A12 1.69221 0.00211 0.00000 0.02841 0.02817 1.72038 A13 1.55629 0.00129 0.00000 0.02180 0.02191 1.57821 A14 1.69491 -0.00054 0.00000 0.01258 0.01268 1.70759 A15 2.06547 -0.00003 0.00000 0.00032 0.00026 2.06573 A16 2.11131 -0.00070 0.00000 -0.00837 -0.00843 2.10289 A17 2.08563 0.00050 0.00000 0.00395 0.00382 2.08945 A18 2.06688 -0.00007 0.00000 0.00051 0.00044 2.06732 A19 2.08537 0.00054 0.00000 0.00403 0.00392 2.08928 A20 2.11067 -0.00069 0.00000 -0.00851 -0.00856 2.10211 A21 2.11260 -0.00031 0.00000 -0.00733 -0.00745 2.10515 A22 2.09926 -0.00074 0.00000 -0.01238 -0.01279 2.08646 A23 1.68571 0.00212 0.00000 0.02684 0.02664 1.71234 A24 1.54955 0.00130 0.00000 0.01863 0.01891 1.56847 A25 2.01124 0.00033 0.00000 0.00636 0.00617 2.01741 A26 1.63948 -0.00018 0.00000 -0.00757 -0.00739 1.63209 A27 2.08279 -0.00043 0.00000 -0.01593 -0.01615 2.06664 A28 1.71080 -0.00005 0.00000 0.01645 0.01663 1.72743 A29 1.40022 0.00083 0.00000 0.03045 0.03073 1.43095 A30 1.97035 -0.00047 0.00000 -0.00218 -0.00218 1.96818 A31 1.94040 0.00076 0.00000 0.00547 0.00547 1.94588 A32 1.91034 0.00021 0.00000 -0.00184 -0.00185 1.90849 A33 1.91355 -0.00059 0.00000 -0.00281 -0.00283 1.91072 A34 1.88019 0.00025 0.00000 0.00057 0.00059 1.88078 A35 1.84372 -0.00014 0.00000 0.00085 0.00085 1.84456 A36 1.96035 -0.00309 0.00000 -0.03084 -0.03083 1.92952 A37 1.90519 0.00046 0.00000 0.00814 0.00800 1.91319 A38 1.90553 0.00043 0.00000 0.00813 0.00799 1.91352 A39 1.90873 0.00041 0.00000 0.00625 0.00637 1.91511 A40 1.90944 0.00046 0.00000 0.00586 0.00599 1.91543 A41 1.87253 0.00155 0.00000 0.00401 0.00379 1.87633 A42 1.86910 -0.00080 0.00000 -0.00472 -0.00477 1.86433 A43 1.82155 0.00332 0.00000 0.02314 0.02308 1.84463 A44 2.29310 -0.00248 0.00000 -0.04191 -0.04260 2.25050 A45 1.90893 -0.00080 0.00000 -0.00310 -0.00333 1.90561 A46 1.98711 0.00221 0.00000 0.01474 0.01304 2.00015 A47 1.87675 -0.00021 0.00000 -0.00543 -0.00527 1.87148 A48 1.81966 0.00284 0.00000 0.02400 0.02378 1.84344 A49 2.29828 -0.00214 0.00000 -0.03984 -0.04019 2.25810 A50 1.90796 -0.00077 0.00000 -0.00188 -0.00204 1.90592 A51 1.98221 0.00203 0.00000 0.01570 0.01428 1.99650 A52 1.55191 -0.00011 0.00000 -0.03889 -0.03891 1.51299 A53 1.86758 0.00000 0.00000 0.00033 0.00050 1.86807 A54 1.86743 0.00000 0.00000 0.00003 0.00018 1.86761 D1 0.54996 0.00159 0.00000 0.01761 0.01757 0.56753 D2 -2.95441 -0.00020 0.00000 -0.02075 -0.02072 -2.97514 D3 -1.20915 -0.00077 0.00000 -0.00962 -0.00942 -1.21856 D4 -1.35282 0.00016 0.00000 0.00569 0.00558 -1.34725 D5 2.72254 0.00176 0.00000 0.02061 0.02056 2.74310 D6 -0.78184 -0.00003 0.00000 -0.01775 -0.01773 -0.79957 D7 0.96343 -0.00060 0.00000 -0.00662 -0.00643 0.95700 D8 0.81976 0.00033 0.00000 0.00869 0.00856 0.82832 D9 -1.56193 0.00143 0.00000 0.02094 0.02090 -1.54104 D10 1.21688 -0.00036 0.00000 -0.01742 -0.01740 1.19949 D11 2.96215 -0.00092 0.00000 -0.00629 -0.00609 2.95606 D12 2.81847 0.00000 0.00000 0.00902 0.00890 2.82738 D13 -0.00615 0.00000 0.00000 -0.00149 -0.00145 -0.00760 D14 2.15281 -0.00054 0.00000 -0.00264 -0.00262 2.15019 D15 -2.10018 -0.00015 0.00000 0.00048 0.00049 -2.09968 D16 -2.16418 0.00056 0.00000 -0.00015 -0.00011 -2.16429 D17 -0.00522 0.00001 0.00000 -0.00129 -0.00128 -0.00650 D18 2.02497 0.00041 0.00000 0.00183 0.00184 2.02681 D19 2.08822 0.00013 0.00000 -0.00363 -0.00360 2.08462 D20 -2.03600 -0.00041 0.00000 -0.00478 -0.00477 -2.04078 D21 -0.00581 -0.00002 0.00000 -0.00166 -0.00166 -0.00746 D22 -0.57629 -0.00184 0.00000 -0.01819 -0.01821 -0.59450 D23 2.78397 -0.00066 0.00000 0.00258 0.00268 2.78665 D24 2.94525 -0.00029 0.00000 0.01837 0.01781 2.96306 D25 0.02232 0.00089 0.00000 0.03913 0.03870 0.06102 D26 1.15739 -0.00073 0.00000 -0.01138 -0.01153 1.14586 D27 -1.76553 0.00045 0.00000 0.00939 0.00936 -1.75618 D28 1.60503 -0.00129 0.00000 -0.02493 -0.02496 1.58008 D29 -1.31789 -0.00011 0.00000 -0.00417 -0.00406 -1.32196 D30 1.12615 0.00074 0.00000 0.00968 0.00954 1.13569 D31 -0.89827 0.00036 0.00000 0.00278 0.00283 -0.89544 D32 -1.00204 0.00069 0.00000 0.01385 0.01382 -0.98822 D33 -3.02646 0.00031 0.00000 0.00695 0.00710 -3.01935 D34 -3.12681 0.00128 0.00000 0.01642 0.01621 -3.11060 D35 1.13195 0.00090 0.00000 0.00952 0.00950 1.14145 D36 0.00145 0.00000 0.00000 -0.00096 -0.00093 0.00052 D37 -2.92725 0.00124 0.00000 0.02067 0.02093 -2.90632 D38 2.92767 -0.00132 0.00000 -0.02299 -0.02323 2.90444 D39 -0.00102 -0.00008 0.00000 -0.00136 -0.00137 -0.00239 D40 0.57063 0.00180 0.00000 0.01866 0.01864 0.58927 D41 -2.95377 -0.00034 0.00000 -0.02082 -0.02042 -2.97418 D42 -1.15085 0.00074 0.00000 0.01235 0.01244 -1.13840 D43 -1.59354 0.00152 0.00000 0.02774 0.02789 -1.56565 D44 -2.78707 0.00069 0.00000 -0.00168 -0.00179 -2.78886 D45 -0.02828 -0.00144 0.00000 -0.04116 -0.04085 -0.06913 D46 1.77464 -0.00036 0.00000 -0.00799 -0.00799 1.76665 D47 1.33195 0.00042 0.00000 0.00740 0.00745 1.33940 D48 -0.53917 -0.00159 0.00000 -0.01548 -0.01549 -0.55466 D49 -2.71288 -0.00180 0.00000 -0.01891 -0.01890 -2.73178 D50 1.57209 -0.00146 0.00000 -0.01877 -0.01876 1.55332 D51 2.96704 0.00066 0.00000 0.02584 0.02590 2.99295 D52 0.79334 0.00045 0.00000 0.02242 0.02249 0.81583 D53 -1.20488 0.00079 0.00000 0.02256 0.02263 -1.18225 D54 1.20808 0.00075 0.00000 0.01018 0.00998 1.21806 D55 -0.96562 0.00054 0.00000 0.00675 0.00656 -0.95906 D56 -2.96384 0.00089 0.00000 0.00689 0.00670 -2.95714 D57 1.34662 -0.00036 0.00000 -0.00802 -0.00789 1.33873 D58 -0.82708 -0.00057 0.00000 -0.01145 -0.01130 -0.83839 D59 -2.82530 -0.00023 0.00000 -0.01131 -0.01116 -2.83647 D60 1.00246 -0.00073 0.00000 -0.00826 -0.00825 0.99421 D61 3.02554 -0.00044 0.00000 -0.00303 -0.00330 3.02223 D62 -1.12491 -0.00071 0.00000 -0.00354 -0.00340 -1.12830 D63 0.89817 -0.00042 0.00000 0.00169 0.00155 0.89972 D64 3.13048 -0.00100 0.00000 -0.01099 -0.01067 3.11981 D65 -1.12963 -0.00071 0.00000 -0.00576 -0.00573 -1.13535 D66 0.78253 0.00120 0.00000 -0.00188 -0.00143 0.78110 D67 -2.08661 -0.00203 0.00000 -0.03821 -0.03830 -2.12491 D68 2.04552 0.00125 0.00000 -0.00924 -0.00930 2.03622 D69 -0.02383 -0.00040 0.00000 -0.02191 -0.02220 -0.04603 D70 2.08664 0.00193 0.00000 0.03696 0.03705 2.12369 D71 -2.04481 -0.00134 0.00000 0.00773 0.00779 -2.03702 D72 0.02409 0.00028 0.00000 0.02066 0.02094 0.04502 D73 -0.00080 0.00003 0.00000 -0.00339 -0.00332 -0.00412 D74 -1.67290 0.00136 0.00000 -0.03582 -0.03517 -1.70806 D75 1.96460 0.00286 0.00000 0.02092 0.02072 1.98532 D76 1.66904 -0.00114 0.00000 0.04113 0.04027 1.70932 D77 -0.00306 0.00019 0.00000 0.00869 0.00843 0.00537 D78 -2.64875 0.00169 0.00000 0.06543 0.06432 -2.58442 D79 -1.96496 -0.00303 0.00000 -0.02642 -0.02615 -1.99111 D80 2.64612 -0.00170 0.00000 -0.05886 -0.05799 2.58813 D81 0.00044 -0.00020 0.00000 -0.00211 -0.00210 -0.00166 D82 -1.98037 -0.00003 0.00000 0.01016 0.01043 -1.96994 D83 0.01470 0.00036 0.00000 0.01499 0.01511 0.02981 D84 2.75803 -0.00246 0.00000 -0.05626 -0.05734 2.70068 D85 2.20496 -0.00063 0.00000 0.01283 0.01198 2.21694 D86 -1.44863 -0.00284 0.00000 -0.05033 -0.05071 -1.49934 D87 1.98709 0.00081 0.00000 -0.00664 -0.00669 1.98040 D88 -0.01540 -0.00004 0.00000 -0.01165 -0.01178 -0.02718 D89 -2.75883 0.00231 0.00000 0.05027 0.05113 -2.70770 Item Value Threshold Converged? Maximum Force 0.005745 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.102610 0.001800 NO RMS Displacement 0.024516 0.001200 NO Predicted change in Energy=-3.144852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728364 0.767955 1.446058 2 6 0 -1.164917 1.362465 0.124068 3 6 0 -2.100882 0.714276 -0.664069 4 6 0 -2.109100 -0.695551 -0.671332 5 6 0 -1.182324 -1.364397 0.109569 6 6 0 -0.732695 -0.788852 1.435443 7 1 0 0.257030 1.164300 1.717723 8 1 0 -1.027650 2.437592 0.019981 9 1 0 -2.657036 1.260838 -1.422993 10 1 0 -2.673432 -1.227599 -1.434567 11 1 0 -1.066088 -2.441860 0.000793 12 1 0 0.252067 -1.195060 1.695196 13 6 0 2.447207 -0.008989 0.315103 14 6 0 0.722208 -0.684515 -0.992494 15 6 0 0.722581 0.699853 -0.974918 16 1 0 3.499827 -0.004679 -0.002483 17 1 0 0.407859 -1.350056 -1.775570 18 1 0 0.406479 1.391314 -1.734115 19 1 0 2.375191 -0.024009 1.410079 20 8 0 1.788150 -1.152456 -0.226570 21 8 0 1.787783 1.148192 -0.195372 22 1 0 -1.419065 1.129818 2.221146 23 1 0 -1.419903 -1.156512 2.210995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513829 0.000000 3 C 2.517801 1.384681 0.000000 4 C 2.920894 2.399911 1.409870 0.000000 5 C 2.557188 2.726957 2.400656 1.384224 0.000000 6 C 1.556849 2.556303 2.922205 2.518273 1.513725 7 H 1.096309 2.144980 3.381598 3.842551 3.324487 8 H 2.216068 1.088841 2.142328 3.385858 3.806189 9 H 3.492014 2.151777 1.088119 2.166261 3.378666 10 H 4.007933 3.378371 2.166185 1.088152 2.150924 11 H 3.536348 3.807605 3.387335 2.142247 1.089160 12 H 2.208334 3.319220 3.840321 3.380100 2.144847 13 C 3.459328 3.868439 4.708185 4.712150 3.879803 14 C 3.187533 2.999680 3.167700 2.849487 2.303047 15 C 2.823296 2.282427 2.840560 3.171393 3.010964 16 H 4.535728 4.862605 5.685291 5.690758 4.876876 17 H 4.019435 3.666063 3.433756 2.825385 2.466300 18 H 3.433649 2.433714 2.808957 3.436954 3.676603 19 H 3.203210 4.013540 4.988225 4.989199 4.017945 20 O 3.580293 3.894660 4.335973 3.949068 2.996936 21 O 3.028178 2.977649 3.940771 4.337237 3.902259 22 H 1.099443 2.125195 2.993663 3.489205 3.276571 23 H 2.183329 3.281086 3.497081 2.999214 2.125007 6 7 8 9 10 6 C 0.000000 7 H 2.207723 0.000000 8 H 3.535600 2.480726 0.000000 9 H 4.009361 4.285464 2.474231 0.000000 10 H 3.492266 4.923995 4.272930 2.488518 0.000000 11 H 2.214003 4.207479 4.879641 4.274138 2.473508 12 H 1.096464 2.359472 4.200021 4.921120 4.284276 13 C 3.460510 2.853213 4.259986 5.539561 5.546828 14 C 2.832404 3.313576 3.719497 3.922884 3.467094 15 C 3.184951 2.771780 2.659487 3.455038 3.931826 16 H 4.538369 3.852447 5.144243 6.444093 6.454109 17 H 3.453465 4.306720 4.430684 4.041615 3.102520 18 H 4.012099 3.462522 2.495652 3.082035 4.053922 19 H 3.200716 2.448128 4.423933 5.916117 5.918550 20 O 3.041242 3.389979 4.569240 5.197605 4.622837 21 O 3.572745 2.450183 3.104125 4.612608 5.204078 22 H 2.183970 1.750405 2.590098 3.850908 4.527151 23 H 1.099504 2.905441 4.227527 4.536513 3.855712 11 12 13 14 15 11 H 0.000000 12 H 2.482549 0.000000 13 C 4.284962 2.851326 0.000000 14 C 2.696828 2.775854 2.267547 0.000000 15 C 3.744557 3.307807 2.267365 1.384480 0.000000 16 H 5.175658 3.853188 1.099494 3.026130 3.025737 17 H 2.553433 3.477717 3.213770 1.074694 2.223110 18 H 4.457755 4.298063 3.213209 2.226826 1.074439 19 H 4.435594 2.441374 1.097445 2.990147 2.990536 20 O 3.140212 2.460600 1.426633 1.393499 2.264179 21 O 4.590374 3.379866 1.426356 2.264877 1.394043 22 H 4.220361 2.911076 4.458469 4.266655 3.871220 23 H 2.581143 1.750148 4.457102 3.882494 4.264548 16 17 18 19 20 16 H 0.000000 17 H 3.809743 0.000000 18 H 3.810006 2.741683 0.000000 19 H 1.805688 3.972047 3.970507 0.000000 20 O 2.073027 2.084143 3.263812 2.072831 0.000000 21 O 2.073020 3.262278 2.082028 2.072818 2.300859 22 H 5.516077 5.045906 4.364068 4.047905 4.635334 23 H 5.516334 4.389860 5.038946 4.040640 4.029062 21 22 23 21 O 0.000000 22 H 4.015442 0.000000 23 H 4.625095 2.286353 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 -0.772412 0.776436 1.419930 2 6 0 -1.177648 1.362894 0.084442 3 6 0 -2.094293 0.709519 -0.721909 4 6 0 -2.101691 -0.700331 -0.721050 5 6 0 -1.193458 -1.364016 0.085617 6 6 0 -0.775777 -0.780408 1.418398 7 1 0 0.206056 1.174962 1.712627 8 1 0 -1.038434 2.437472 -0.022689 9 1 0 -2.632475 1.251272 -1.497065 10 1 0 -2.647454 -1.237199 -1.494348 11 1 0 -1.074174 -2.442031 -0.014005 12 1 0 0.202709 -1.184492 1.703905 13 6 0 2.429533 -0.005253 0.369470 14 6 0 0.736454 -0.689495 -0.974801 15 6 0 0.735775 0.694953 -0.965386 16 1 0 3.489411 -0.002184 0.077005 17 1 0 0.441136 -1.359820 -1.761197 18 1 0 0.437516 1.381744 -1.735957 19 1 0 2.331482 -0.013871 1.462492 20 8 0 1.784078 -1.152282 -0.180979 21 8 0 1.781916 1.148509 -0.163369 22 1 0 -1.481531 1.142443 2.176214 23 1 0 -1.481081 -1.143907 2.179531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9171786 1.0260053 0.9580643 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.5139757307 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= 9.90D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001309 0.004337 -0.000253 Ang= 0.52 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) = -500.487797102 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 -0.000101360 0.000751019 0.001035838 2 6 0.000341881 0.000188070 0.000315976 3 6 -0.002570945 -0.001715508 0.000744049 4 6 -0.002500066 0.001732971 0.000692042 5 6 0.000280499 -0.000351584 0.000455614 6 6 -0.000123062 -0.000726081 0.001007739 7 1 -0.000604817 0.000030380 -0.000198800 8 1 -0.001521588 0.000443583 0.001018504 9 1 0.000293234 0.000120987 -0.000268130 10 1 0.000258559 -0.000117422 -0.000241763 11 1 -0.000951388 -0.000104144 0.000358332 12 1 -0.000577848 0.000001426 -0.000217041 13 6 -0.001366445 -0.000008522 -0.001907562 14 6 0.000880423 -0.001835489 0.001470211 15 6 0.000752943 0.002414773 0.002032371 16 1 0.000209177 -0.000014730 0.000890904 17 1 0.001765684 0.000773704 -0.002379451 18 1 0.002401781 -0.001364802 -0.003234286 19 1 0.000468695 0.000005266 -0.000025350 20 8 0.001064682 0.001100866 -0.000430593 21 8 0.001178766 -0.001290349 -0.000539209 22 1 0.000193041 -0.000158506 -0.000298070 23 1 0.000228156 0.000124089 -0.000281325 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234286 RMS 0.001119269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002166212 RMS 0.000488348 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 --- -0.03072 0.00108 0.00120 0.00410 0.00639 Eigenvalues --- 0.00792 0.01109 0.01185 0.01222 0.01312 Eigenvalues --- 0.01526 0.01983 0.02114 0.02595 0.03046 Eigenvalues --- 0.03203 0.03602 0.03881 0.03996 0.04201 Eigenvalues --- 0.05248 0.05623 0.05896 0.06383 0.07025 Eigenvalues --- 0.07375 0.07912 0.08021 0.09027 0.09288 Eigenvalues --- 0.09783 0.10092 0.10424 0.11128 0.11748 Eigenvalues --- 0.11781 0.12352 0.14972 0.17470 0.18696 Eigenvalues --- 0.23610 0.25043 0.25849 0.26287 0.28444 Eigenvalues --- 0.28886 0.29826 0.30345 0.30455 0.31370 Eigenvalues --- 0.31784 0.32404 0.32567 0.33583 0.34418 Eigenvalues --- 0.35029 0.35516 0.36156 0.36211 0.37572 Eigenvalues --- 0.43019 0.45459 0.46552 Eigenvectors required to have negative eigenvalues: R15 R7 D78 D80 D76 1 0.50171 0.45532 -0.23152 0.21374 -0.19434 D84 D74 D89 R16 A52 1 0.18611 0.16707 -0.16677 0.14972 0.14633 RFO step: Lambda0=5.488804164D-06 Lambda=-1.37423963D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01987206 RMS(Int)= 0.00043807 Iteration 2 RMS(Cart)= 0.00040028 RMS(Int)= 0.00021987 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86072 0.00023 0.00000 0.00254 0.00253 2.86325 R2 2.94202 0.00041 0.00000 0.00320 0.00317 2.94518 R3 2.07172 -0.00058 0.00000 -0.00138 -0.00138 2.07034 R4 2.07765 -0.00038 0.00000 -0.00106 -0.00106 2.07659 R5 2.61667 0.00139 0.00000 0.00358 0.00362 2.62029 R6 2.05761 -0.00008 0.00000 0.00032 0.00030 2.05791 R7 4.31316 0.00144 0.00000 0.03338 0.03288 4.34605 R8 4.59905 0.00158 0.00000 0.12669 0.12667 4.72572 R9 2.66427 -0.00133 0.00000 -0.00281 -0.00276 2.66151 R10 2.05625 0.00010 0.00000 0.00030 0.00030 2.05655 R11 2.61580 0.00139 0.00000 0.00317 0.00318 2.61899 R12 2.05631 0.00009 0.00000 0.00033 0.00033 2.05664 R13 2.86053 0.00024 0.00000 0.00192 0.00190 2.86243 R14 2.05821 -0.00003 0.00000 -0.00013 -0.00013 2.05809 R15 4.35213 0.00177 0.00000 0.04129 0.04119 4.39332 R16 4.66063 0.00217 0.00000 0.10976 0.10994 4.77058 R17 2.07202 -0.00057 0.00000 -0.00141 -0.00141 2.07061 R18 2.07776 -0.00038 0.00000 -0.00100 -0.00100 2.07676 R19 4.71610 0.00160 0.00000 0.17509 0.17545 4.89154 R20 2.07774 -0.00006 0.00000 -0.00090 -0.00090 2.07684 R21 2.07387 -0.00006 0.00000 0.00122 0.00122 2.07509 R22 2.69595 -0.00072 0.00000 -0.00247 -0.00266 2.69328 R23 2.69542 -0.00068 0.00000 -0.00258 -0.00276 2.69267 R24 2.61629 0.00077 0.00000 0.00551 0.00571 2.62200 R25 2.03088 0.00019 0.00000 0.00375 0.00372 2.03460 R26 2.63333 -0.00021 0.00000 -0.00193 -0.00188 2.63145 R27 2.03040 0.00015 0.00000 0.00391 0.00398 2.03437 R28 2.63436 -0.00022 0.00000 -0.00123 -0.00113 2.63323 A1 1.96704 -0.00012 0.00000 0.00005 0.00007 1.96710 A2 1.91094 -0.00011 0.00000 -0.00011 -0.00012 1.91081 A3 1.88097 0.00005 0.00000 -0.00128 -0.00128 1.87968 A4 1.94519 0.00018 0.00000 0.00290 0.00286 1.94805 A5 1.90941 0.00003 0.00000 -0.00152 -0.00149 1.90792 A6 1.84521 -0.00002 0.00000 -0.00020 -0.00020 1.84501 A7 2.10382 -0.00017 0.00000 -0.00528 -0.00535 2.09847 A8 2.02072 0.00016 0.00000 -0.00244 -0.00254 2.01818 A9 1.63884 -0.00005 0.00000 -0.00185 -0.00168 1.63716 A10 2.07741 -0.00010 0.00000 -0.00973 -0.00995 2.06746 A11 2.08636 -0.00022 0.00000 -0.00474 -0.00506 2.08129 A12 1.72038 0.00072 0.00000 0.01287 0.01269 1.73307 A13 1.57821 0.00049 0.00000 0.01008 0.01025 1.58846 A14 1.70759 -0.00013 0.00000 0.01989 0.01985 1.72745 A15 2.06573 0.00001 0.00000 0.00038 0.00039 2.06612 A16 2.10289 -0.00017 0.00000 -0.00275 -0.00275 2.10013 A17 2.08945 0.00008 0.00000 0.00105 0.00102 2.09047 A18 2.06732 -0.00001 0.00000 0.00081 0.00079 2.06811 A19 2.08928 0.00009 0.00000 0.00098 0.00098 2.09026 A20 2.10211 -0.00015 0.00000 -0.00291 -0.00291 2.09920 A21 2.10515 -0.00016 0.00000 -0.00367 -0.00372 2.10144 A22 2.08646 -0.00017 0.00000 -0.00457 -0.00467 2.08179 A23 1.71234 0.00070 0.00000 0.01156 0.01143 1.72378 A24 1.56847 0.00048 0.00000 0.01030 0.01031 1.57878 A25 2.01741 0.00005 0.00000 0.00007 0.00000 2.01741 A26 1.63209 -0.00007 0.00000 -0.00391 -0.00377 1.62833 A27 2.06664 -0.00016 0.00000 -0.01134 -0.01137 2.05527 A28 1.72743 0.00004 0.00000 0.01224 0.01225 1.73968 A29 1.43095 0.00033 0.00000 0.02060 0.02072 1.45166 A30 1.96818 -0.00011 0.00000 -0.00073 -0.00071 1.96747 A31 1.94588 0.00017 0.00000 0.00270 0.00267 1.94854 A32 1.90849 0.00003 0.00000 -0.00107 -0.00105 1.90744 A33 1.91072 -0.00011 0.00000 -0.00024 -0.00023 1.91049 A34 1.88078 0.00004 0.00000 -0.00042 -0.00043 1.88034 A35 1.84456 -0.00002 0.00000 -0.00034 -0.00033 1.84423 A36 1.92952 -0.00068 0.00000 -0.00814 -0.00814 1.92137 A37 1.91319 0.00011 0.00000 0.00232 0.00241 1.91560 A38 1.91352 0.00010 0.00000 0.00240 0.00251 1.91603 A39 1.91511 0.00004 0.00000 0.00205 0.00224 1.91734 A40 1.91543 0.00004 0.00000 0.00221 0.00237 1.91780 A41 1.87633 0.00042 0.00000 -0.00059 -0.00116 1.87517 A42 1.86433 -0.00029 0.00000 -0.00414 -0.00428 1.86005 A43 1.84463 0.00098 0.00000 0.01489 0.01497 1.85960 A44 2.25050 -0.00076 0.00000 -0.02410 -0.02449 2.22601 A45 1.90561 -0.00020 0.00000 -0.00095 -0.00108 1.90453 A46 2.00015 0.00053 0.00000 -0.00131 -0.00217 1.99798 A47 1.87148 -0.00013 0.00000 -0.00171 -0.00151 1.86997 A48 1.84344 0.00089 0.00000 0.01676 0.01681 1.86024 A49 2.25810 -0.00074 0.00000 -0.03094 -0.03158 2.22652 A50 1.90592 -0.00023 0.00000 -0.00286 -0.00332 1.90260 A51 1.99650 0.00058 0.00000 -0.00135 -0.00298 1.99351 A52 1.51299 -0.00024 0.00000 -0.05053 -0.05054 1.46245 A53 1.86807 0.00000 0.00000 0.00024 -0.00019 1.86788 A54 1.86761 0.00001 0.00000 0.00110 0.00078 1.86839 D1 0.56753 0.00049 0.00000 0.00937 0.00937 0.57690 D2 -2.97514 -0.00015 0.00000 -0.02459 -0.02445 -2.99959 D3 -1.21856 -0.00029 0.00000 -0.00359 -0.00345 -1.22201 D4 -1.34725 0.00002 0.00000 0.00742 0.00737 -1.33987 D5 2.74310 0.00056 0.00000 0.01309 0.01305 2.75614 D6 -0.79957 -0.00009 0.00000 -0.02086 -0.02078 -0.82035 D7 0.95700 -0.00023 0.00000 0.00013 0.00023 0.95723 D8 0.82832 0.00008 0.00000 0.01114 0.01105 0.83937 D9 -1.54104 0.00050 0.00000 0.01211 0.01206 -1.52897 D10 1.19949 -0.00014 0.00000 -0.02185 -0.02176 1.17772 D11 2.95606 -0.00029 0.00000 -0.00085 -0.00076 2.95530 D12 2.82738 0.00002 0.00000 0.01016 0.01006 2.83744 D13 -0.00760 -0.00001 0.00000 -0.00262 -0.00264 -0.01024 D14 2.15019 -0.00010 0.00000 -0.00141 -0.00144 2.14875 D15 -2.09968 -0.00001 0.00000 -0.00089 -0.00092 -2.10061 D16 -2.16429 0.00009 0.00000 -0.00472 -0.00471 -2.16900 D17 -0.00650 0.00000 0.00000 -0.00351 -0.00351 -0.01002 D18 2.02681 0.00009 0.00000 -0.00300 -0.00300 2.02382 D19 2.08462 -0.00001 0.00000 -0.00525 -0.00524 2.07938 D20 -2.04078 -0.00010 0.00000 -0.00404 -0.00404 -2.04481 D21 -0.00746 -0.00001 0.00000 -0.00352 -0.00352 -0.01098 D22 -0.59450 -0.00056 0.00000 -0.00936 -0.00934 -0.60385 D23 2.78665 -0.00021 0.00000 -0.00335 -0.00327 2.78337 D24 2.96306 0.00002 0.00000 0.02534 0.02513 2.98819 D25 0.06102 0.00037 0.00000 0.03136 0.03120 0.09222 D26 1.14586 -0.00021 0.00000 -0.00487 -0.00484 1.14101 D27 -1.75618 0.00014 0.00000 0.00115 0.00123 -1.75495 D28 1.58008 -0.00039 0.00000 -0.01629 -0.01645 1.56362 D29 -1.32196 -0.00004 0.00000 -0.01027 -0.01039 -1.33234 D30 1.13569 0.00020 0.00000 0.00096 0.00082 1.13651 D31 -0.89544 0.00010 0.00000 -0.00309 -0.00287 -0.89831 D32 -0.98822 0.00026 0.00000 0.00456 0.00447 -0.98376 D33 -3.01935 0.00016 0.00000 0.00051 0.00078 -3.01857 D34 -3.11060 0.00034 0.00000 0.00102 0.00086 -3.10975 D35 1.14145 0.00024 0.00000 -0.00303 -0.00283 1.13862 D36 0.00052 0.00000 0.00000 0.00137 0.00134 0.00185 D37 -2.90632 0.00036 0.00000 0.00703 0.00706 -2.89926 D38 2.90444 -0.00038 0.00000 -0.00514 -0.00523 2.89922 D39 -0.00239 -0.00002 0.00000 0.00053 0.00050 -0.00189 D40 0.58927 0.00055 0.00000 0.00639 0.00642 0.59569 D41 -2.97418 -0.00020 0.00000 -0.01569 -0.01559 -2.98977 D42 -1.13840 0.00024 0.00000 0.00471 0.00470 -1.13370 D43 -1.56565 0.00047 0.00000 0.01442 0.01450 -1.55115 D44 -2.78886 0.00022 0.00000 0.00123 0.00121 -2.78765 D45 -0.06913 -0.00053 0.00000 -0.02085 -0.02080 -0.08993 D46 1.76665 -0.00009 0.00000 -0.00045 -0.00051 1.76614 D47 1.33940 0.00014 0.00000 0.00926 0.00929 1.34870 D48 -0.55466 -0.00048 0.00000 -0.00478 -0.00479 -0.55945 D49 -2.73178 -0.00055 0.00000 -0.00759 -0.00757 -2.73936 D50 1.55332 -0.00049 0.00000 -0.00685 -0.00683 1.54649 D51 2.99295 0.00029 0.00000 0.01750 0.01749 3.01043 D52 0.81583 0.00022 0.00000 0.01469 0.01470 0.83053 D53 -1.18225 0.00028 0.00000 0.01543 0.01544 -1.16681 D54 1.21806 0.00027 0.00000 0.00574 0.00565 1.22371 D55 -0.95906 0.00020 0.00000 0.00292 0.00286 -0.95620 D56 -2.95714 0.00027 0.00000 0.00367 0.00361 -2.95353 D57 1.33873 -0.00006 0.00000 -0.00237 -0.00240 1.33633 D58 -0.83839 -0.00013 0.00000 -0.00519 -0.00519 -0.84358 D59 -2.83647 -0.00007 0.00000 -0.00445 -0.00445 -2.84091 D60 0.99421 -0.00024 0.00000 -0.00585 -0.00585 0.98836 D61 3.02223 -0.00015 0.00000 -0.00177 -0.00195 3.02029 D62 -1.12830 -0.00017 0.00000 -0.00315 -0.00309 -1.13139 D63 0.89972 -0.00008 0.00000 0.00094 0.00081 0.90054 D64 3.11981 -0.00022 0.00000 -0.00422 -0.00411 3.11570 D65 -1.13535 -0.00012 0.00000 -0.00013 -0.00020 -1.13556 D66 0.78110 0.00038 0.00000 -0.00656 -0.00628 0.77482 D67 -2.12491 -0.00062 0.00000 -0.05905 -0.05897 -2.18387 D68 2.03622 0.00013 0.00000 -0.05176 -0.05184 1.98438 D69 -0.04603 -0.00019 0.00000 -0.05522 -0.05527 -0.10130 D70 2.12369 0.00060 0.00000 0.06090 0.06086 2.18456 D71 -2.03702 -0.00015 0.00000 0.05376 0.05389 -1.98313 D72 0.04502 0.00017 0.00000 0.05712 0.05723 0.10226 D73 -0.00412 -0.00001 0.00000 0.00066 0.00070 -0.00342 D74 -1.70806 0.00025 0.00000 -0.05318 -0.05266 -1.76072 D75 1.98532 0.00085 0.00000 0.01795 0.01792 2.00324 D76 1.70932 -0.00021 0.00000 0.03790 0.03749 1.74681 D77 0.00537 0.00004 0.00000 -0.01595 -0.01587 -0.01050 D78 -2.58442 0.00064 0.00000 0.05518 0.05471 -2.52972 D79 -1.99111 -0.00089 0.00000 -0.01409 -0.01400 -2.00511 D80 2.58813 -0.00064 0.00000 -0.06793 -0.06736 2.52077 D81 -0.00166 -0.00004 0.00000 0.00319 0.00321 0.00155 D82 -1.96994 0.00006 0.00000 0.03023 0.03038 -1.93957 D83 0.02981 0.00013 0.00000 0.03260 0.03260 0.06241 D84 2.70068 -0.00086 0.00000 -0.01931 -0.01949 2.68119 D85 2.21694 -0.00018 0.00000 0.02639 0.02571 2.24265 D86 -1.49934 -0.00104 0.00000 -0.04868 -0.04858 -1.54791 D87 1.98040 0.00013 0.00000 -0.03237 -0.03236 1.94804 D88 -0.02718 -0.00007 0.00000 -0.03767 -0.03771 -0.06489 D89 -2.70770 0.00085 0.00000 0.03204 0.03252 -2.67518 Item Value Threshold Converged? Maximum Force 0.002166 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.095446 0.001800 NO RMS Displacement 0.019847 0.001200 NO Predicted change in Energy=-7.640810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728284 0.768282 1.447471 2 6 0 -1.169540 1.363296 0.125739 3 6 0 -2.117566 0.714063 -0.650402 4 6 0 -2.126245 -0.694303 -0.657691 5 6 0 -1.189272 -1.365252 0.112147 6 6 0 -0.731926 -0.790201 1.436747 7 1 0 0.255440 1.167709 1.717723 8 1 0 -1.054034 2.442156 0.032801 9 1 0 -2.678770 1.261877 -1.404919 10 1 0 -2.695634 -1.227147 -1.416854 11 1 0 -1.089172 -2.444753 0.008322 12 1 0 0.252473 -1.198398 1.691567 13 6 0 2.449456 -0.008484 0.317370 14 6 0 0.735585 -0.685521 -1.000412 15 6 0 0.734092 0.701863 -0.982370 16 1 0 3.514953 -0.005345 0.048025 17 1 0 0.445250 -1.331388 -1.811441 18 1 0 0.450927 1.368379 -1.778937 19 1 0 2.336597 -0.022605 1.409552 20 8 0 1.812517 -1.150310 -0.249906 21 8 0 1.812660 1.147076 -0.220688 22 1 0 -1.418798 1.128054 2.222904 23 1 0 -1.415781 -1.156980 2.214926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515165 0.000000 3 C 2.516767 1.386597 0.000000 4 C 2.919787 2.400575 1.408411 0.000000 5 C 2.558822 2.728654 2.401408 1.385908 0.000000 6 C 1.558524 2.558867 2.922157 2.517934 1.514732 7 H 1.095578 2.145515 3.383041 3.844749 3.328807 8 H 2.215685 1.088998 2.141069 3.385822 3.810636 9 H 3.490582 2.151970 1.088277 2.165704 3.379631 10 H 4.007064 3.379194 2.165619 1.088327 2.150824 11 H 3.539065 3.810706 3.386684 2.140834 1.089092 12 H 2.211175 3.322080 3.841797 3.381038 2.145002 13 C 3.461000 3.875001 4.724018 4.728438 3.888865 14 C 3.201341 3.015853 3.197157 2.882292 2.324843 15 C 2.836738 2.299829 2.870941 3.199409 3.028244 16 H 4.534535 4.880952 5.721068 5.726762 4.897263 17 H 4.050469 3.690736 3.478492 2.889568 2.524480 18 H 3.487172 2.500746 2.880777 3.486210 3.706641 19 H 3.165507 3.982700 4.962425 4.964034 3.989701 20 O 3.608013 3.918162 4.368276 3.985985 3.031174 21 O 3.063108 3.010029 3.977289 4.369967 3.928634 22 H 1.098883 2.124988 2.985893 3.481278 3.274837 23 H 2.183637 3.282854 3.493338 2.995122 2.125174 6 7 8 9 10 6 C 0.000000 7 H 2.210712 0.000000 8 H 3.538778 2.485538 0.000000 9 H 4.009525 4.285947 2.469790 0.000000 10 H 3.491434 4.926433 4.273188 2.489110 0.000000 11 H 2.214850 4.216623 4.887097 4.273544 2.468686 12 H 1.095718 2.366253 4.208574 4.922739 4.284208 13 C 3.461976 2.856242 4.284980 5.556869 5.564586 14 C 2.846803 3.324643 3.748684 3.951431 3.498578 15 C 3.198060 2.781478 2.693805 3.484220 3.958898 16 H 4.536577 3.845565 5.183255 6.486841 6.496927 17 H 3.497049 4.328569 4.459677 4.080415 3.167288 18 H 4.049597 3.507865 2.588494 3.153765 4.094961 19 H 3.163191 2.417236 4.412128 5.892797 5.896003 20 O 3.073869 3.416030 4.604655 5.227271 4.657370 21 O 3.602089 2.486522 3.155855 4.646345 5.233781 22 H 2.183928 1.749244 2.580014 3.842726 4.519416 23 H 1.098975 2.905919 4.224489 4.533132 3.851334 11 12 13 14 15 11 H 0.000000 12 H 2.487312 0.000000 13 C 4.307296 2.851499 0.000000 14 C 2.728036 2.782658 2.265454 0.000000 15 C 3.769211 3.315552 2.266360 1.387502 0.000000 16 H 5.210590 3.842965 1.099018 3.047416 3.048777 17 H 2.627845 3.510828 3.209167 1.076665 2.214700 18 H 4.483991 4.321125 3.206926 2.214867 1.076543 19 H 4.423363 2.409481 1.098088 2.968270 2.968867 20 O 3.187799 2.491058 1.425223 1.392505 2.264961 21 O 4.623235 3.404724 1.424898 2.264171 1.393443 22 H 4.216394 2.913391 4.459391 4.280209 3.884631 23 H 2.575681 1.748911 4.456435 3.897313 4.277844 16 17 18 19 20 16 H 0.000000 17 H 3.826105 0.000000 18 H 3.822717 2.699968 0.000000 19 H 1.800715 3.957892 3.956900 0.000000 20 O 2.073161 2.083410 3.245868 2.073688 0.000000 21 O 2.073182 3.247012 2.081210 2.073727 2.297572 22 H 5.509682 5.079318 4.423614 4.011054 4.663382 23 H 5.507618 4.439086 5.080647 4.001972 4.061693 21 22 23 21 O 0.000000 22 H 4.051398 0.000000 23 H 4.654429 2.285050 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 -0.788336 0.773394 1.418863 2 6 0 -1.186055 1.363572 0.081240 3 6 0 -2.107902 0.711258 -0.723333 4 6 0 -2.115995 -0.697127 -0.725908 5 6 0 -1.204669 -1.365014 0.076684 6 6 0 -0.791246 -0.785118 1.413552 7 1 0 0.185877 1.174127 1.719881 8 1 0 -1.067818 2.442138 -0.011677 9 1 0 -2.644136 1.256199 -1.497825 10 1 0 -2.659996 -1.232858 -1.501481 11 1 0 -1.100949 -2.444839 -0.019965 12 1 0 0.184344 -1.192058 1.702034 13 6 0 2.425019 -0.006224 0.396576 14 6 0 0.755551 -0.688531 -0.974414 15 6 0 0.753129 0.698907 -0.961351 16 1 0 3.498792 -0.003655 0.162386 17 1 0 0.492185 -1.337367 -1.792252 18 1 0 0.496137 1.362499 -1.769154 19 1 0 2.276327 -0.016522 1.484502 20 8 0 1.807346 -1.150277 -0.187275 21 8 0 1.805972 1.147197 -0.166215 22 1 0 -1.504051 1.135659 2.169901 23 1 0 -1.500220 -1.149387 2.170130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9149915 1.0130366 0.9475347 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 650.6558835150 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001169 0.002976 0.000086 Ang= -0.37 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) = -500.488608013 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -0.000016101 -0.000021094 0.000116167 2 6 -0.000205771 -0.000015829 0.000262738 3 6 -0.000114442 -0.000228445 0.000109313 4 6 -0.000068647 0.000232215 0.000102266 5 6 -0.000172354 -0.000017261 0.000214056 6 6 -0.000014240 0.000054227 0.000082438 7 1 -0.000016846 -0.000076194 -0.000022434 8 1 -0.000387034 0.000131716 0.000376269 9 1 0.000032080 -0.000007103 -0.000024736 10 1 0.000027582 0.000010140 -0.000026003 11 1 -0.000136881 -0.000011313 0.000079926 12 1 -0.000017725 0.000065333 -0.000034657 13 6 -0.000398863 0.000070166 -0.000505565 14 6 0.000177460 -0.000392636 0.000108827 15 6 0.000496322 0.000502094 0.000153428 16 1 -0.000050291 -0.000001765 0.000172384 17 1 0.000208329 0.000043278 -0.000376695 18 1 0.000339190 -0.000315588 -0.000853248 19 1 -0.000138940 -0.000011283 0.000052670 20 8 0.000094033 0.000153883 -0.000037193 21 8 0.000331018 -0.000154656 0.000134887 22 1 0.000005284 -0.000032702 -0.000051259 23 1 0.000026837 0.000022820 -0.000033578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853248 RMS 0.000216111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452641 RMS 0.000093879 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03066 0.00108 0.00120 0.00415 0.00621 Eigenvalues --- 0.00765 0.01100 0.01184 0.01219 0.01300 Eigenvalues --- 0.01526 0.01967 0.02114 0.02593 0.03045 Eigenvalues --- 0.03189 0.03602 0.03878 0.03991 0.04184 Eigenvalues --- 0.05249 0.05616 0.05880 0.06340 0.07024 Eigenvalues --- 0.07368 0.07909 0.08016 0.09016 0.09265 Eigenvalues --- 0.09774 0.10084 0.10423 0.11127 0.11741 Eigenvalues --- 0.11774 0.12329 0.14960 0.17460 0.18676 Eigenvalues --- 0.23588 0.25038 0.25847 0.26267 0.28413 Eigenvalues --- 0.28871 0.29823 0.30319 0.30453 0.31370 Eigenvalues --- 0.31781 0.32389 0.32566 0.33573 0.34363 Eigenvalues --- 0.35028 0.35472 0.36154 0.36209 0.37532 Eigenvalues --- 0.43002 0.45447 0.46545 Eigenvectors required to have negative eigenvalues: R15 R7 D78 D80 D76 1 0.50420 0.45925 -0.22612 0.20797 -0.18998 D84 D89 D74 R16 R8 1 0.18682 -0.16732 0.16210 0.15377 0.15324 RFO step: Lambda0=1.773197239D-06 Lambda=-1.24520043D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01964121 RMS(Int)= 0.00047976 Iteration 2 RMS(Cart)= 0.00057380 RMS(Int)= 0.00014389 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86325 0.00002 0.00000 -0.00012 -0.00014 2.86310 R2 2.94518 -0.00015 0.00000 -0.00043 -0.00049 2.94469 R3 2.07034 -0.00005 0.00000 -0.00006 -0.00006 2.07029 R4 2.07659 -0.00005 0.00000 -0.00003 -0.00003 2.07656 R5 2.62029 0.00001 0.00000 0.00009 0.00015 2.62044 R6 2.05791 -0.00004 0.00000 -0.00001 0.00002 2.05792 R7 4.34605 0.00018 0.00000 0.02388 0.02391 4.36996 R8 4.72572 0.00041 0.00000 0.03925 0.03922 4.76495 R9 2.66151 -0.00021 0.00000 -0.00117 -0.00107 2.66044 R10 2.05655 0.00000 0.00000 0.00004 0.00004 2.05658 R11 2.61899 0.00001 0.00000 0.00120 0.00124 2.62023 R12 2.05664 0.00000 0.00000 -0.00006 -0.00006 2.05658 R13 2.86243 0.00001 0.00000 0.00081 0.00079 2.86322 R14 2.05809 -0.00001 0.00000 -0.00012 -0.00012 2.05797 R15 4.39332 0.00017 0.00000 -0.00885 -0.00887 4.38445 R16 4.77058 0.00035 0.00000 0.01592 0.01591 4.78649 R17 2.07061 -0.00005 0.00000 -0.00028 -0.00028 2.07033 R18 2.07676 -0.00005 0.00000 -0.00015 -0.00015 2.07661 R19 4.89154 0.00045 0.00000 0.06311 0.06309 4.95464 R20 2.07684 -0.00009 0.00000 -0.00221 -0.00221 2.07464 R21 2.07509 0.00007 0.00000 0.00135 0.00135 2.07643 R22 2.69328 -0.00018 0.00000 -0.00095 -0.00098 2.69230 R23 2.69267 -0.00027 0.00000 -0.00067 -0.00070 2.69197 R24 2.62200 0.00023 0.00000 0.00297 0.00297 2.62497 R25 2.03460 0.00008 0.00000 0.00132 0.00133 2.03593 R26 2.63145 -0.00026 0.00000 0.00006 0.00008 2.63153 R27 2.03437 0.00011 0.00000 0.00138 0.00139 2.03576 R28 2.63323 -0.00004 0.00000 -0.00185 -0.00183 2.63139 A1 1.96710 0.00000 0.00000 0.00035 0.00036 1.96747 A2 1.91081 0.00002 0.00000 0.00039 0.00038 1.91119 A3 1.87968 0.00000 0.00000 -0.00020 -0.00021 1.87947 A4 1.94805 -0.00002 0.00000 0.00168 0.00167 1.94972 A5 1.90792 -0.00002 0.00000 -0.00111 -0.00111 1.90682 A6 1.84501 0.00002 0.00000 -0.00129 -0.00129 1.84373 A7 2.09847 -0.00004 0.00000 -0.00023 -0.00026 2.09821 A8 2.01818 0.00002 0.00000 -0.00168 -0.00173 2.01645 A9 1.63716 0.00001 0.00000 -0.00071 -0.00068 1.63648 A10 2.06746 0.00001 0.00000 -0.00299 -0.00297 2.06449 A11 2.08129 -0.00001 0.00000 -0.00024 -0.00019 2.08110 A12 1.73307 0.00007 0.00000 -0.00326 -0.00330 1.72977 A13 1.58846 0.00001 0.00000 -0.00501 -0.00503 1.58343 A14 1.72745 -0.00001 0.00000 0.00911 0.00913 1.73657 A15 2.06612 0.00002 0.00000 0.00126 0.00125 2.06737 A16 2.10013 -0.00001 0.00000 -0.00070 -0.00070 2.09944 A17 2.09047 -0.00001 0.00000 0.00009 0.00009 2.09056 A18 2.06811 0.00002 0.00000 -0.00070 -0.00072 2.06739 A19 2.09026 -0.00001 0.00000 0.00026 0.00027 2.09053 A20 2.09920 -0.00001 0.00000 0.00024 0.00024 2.09944 A21 2.10144 -0.00003 0.00000 -0.00262 -0.00266 2.09878 A22 2.08179 0.00001 0.00000 -0.00043 -0.00039 2.08140 A23 1.72378 0.00005 0.00000 0.00342 0.00339 1.72717 A24 1.57878 0.00002 0.00000 0.00326 0.00327 1.58205 A25 2.01741 0.00000 0.00000 -0.00123 -0.00129 2.01612 A26 1.62833 0.00000 0.00000 0.00551 0.00555 1.63388 A27 2.05527 0.00000 0.00000 0.00463 0.00464 2.05991 A28 1.73968 0.00001 0.00000 0.00098 0.00098 1.74066 A29 1.45166 0.00004 0.00000 0.00205 0.00207 1.45373 A30 1.96747 0.00001 0.00000 0.00003 0.00006 1.96753 A31 1.94854 -0.00001 0.00000 0.00118 0.00116 1.94970 A32 1.90744 -0.00002 0.00000 -0.00063 -0.00062 1.90681 A33 1.91049 0.00001 0.00000 0.00064 0.00063 1.91112 A34 1.88034 0.00000 0.00000 -0.00070 -0.00071 1.87964 A35 1.84423 0.00001 0.00000 -0.00065 -0.00065 1.84358 A36 1.92137 -0.00001 0.00000 -0.00139 -0.00140 1.91997 A37 1.91560 -0.00004 0.00000 0.00031 0.00053 1.91614 A38 1.91603 -0.00004 0.00000 -0.00003 0.00017 1.91620 A39 1.91734 -0.00013 0.00000 0.00167 0.00186 1.91920 A40 1.91780 -0.00011 0.00000 0.00142 0.00163 1.91942 A41 1.87517 0.00033 0.00000 -0.00197 -0.00279 1.87238 A42 1.86005 -0.00002 0.00000 0.00314 0.00314 1.86319 A43 1.85960 -0.00006 0.00000 0.00907 0.00921 1.86881 A44 2.22601 -0.00010 0.00000 -0.00670 -0.00672 2.21930 A45 1.90453 -0.00001 0.00000 -0.00282 -0.00314 1.90139 A46 1.99798 0.00010 0.00000 -0.00500 -0.00505 1.99294 A47 1.86997 -0.00008 0.00000 -0.00469 -0.00468 1.86530 A48 1.86024 -0.00004 0.00000 0.00708 0.00719 1.86744 A49 2.22652 -0.00020 0.00000 -0.00832 -0.00826 2.21827 A50 1.90260 0.00002 0.00000 0.00007 -0.00016 1.90245 A51 1.99351 0.00018 0.00000 0.00158 0.00163 1.99515 A52 1.46245 -0.00017 0.00000 -0.01061 -0.01057 1.45188 A53 1.86788 -0.00013 0.00000 -0.00176 -0.00280 1.86509 A54 1.86839 -0.00022 0.00000 -0.00270 -0.00371 1.86467 D1 0.57690 0.00001 0.00000 -0.00525 -0.00524 0.57166 D2 -2.99959 -0.00006 0.00000 -0.01051 -0.01050 -3.01009 D3 -1.22201 -0.00007 0.00000 -0.00093 -0.00090 -1.22291 D4 -1.33987 0.00002 0.00000 0.00439 0.00439 -1.33549 D5 2.75614 0.00001 0.00000 -0.00251 -0.00251 2.75363 D6 -0.82035 -0.00006 0.00000 -0.00778 -0.00777 -0.82812 D7 0.95723 -0.00007 0.00000 0.00180 0.00183 0.95906 D8 0.83937 0.00001 0.00000 0.00713 0.00711 0.84648 D9 -1.52897 0.00004 0.00000 -0.00394 -0.00395 -1.53292 D10 1.17772 -0.00003 0.00000 -0.00921 -0.00920 1.16852 D11 2.95530 -0.00004 0.00000 0.00037 0.00040 2.95570 D12 2.83744 0.00004 0.00000 0.00570 0.00568 2.84312 D13 -0.01024 0.00000 0.00000 0.00771 0.00771 -0.00253 D14 2.14875 0.00001 0.00000 0.00949 0.00949 2.15824 D15 -2.10061 0.00001 0.00000 0.00900 0.00899 -2.09161 D16 -2.16900 -0.00002 0.00000 0.00564 0.00565 -2.16335 D17 -0.01002 -0.00001 0.00000 0.00743 0.00743 -0.00259 D18 2.02382 -0.00001 0.00000 0.00694 0.00693 2.03075 D19 2.07938 -0.00002 0.00000 0.00692 0.00693 2.08632 D20 -2.04481 -0.00001 0.00000 0.00871 0.00871 -2.03611 D21 -0.01098 -0.00001 0.00000 0.00821 0.00821 -0.00277 D22 -0.60385 -0.00002 0.00000 0.00204 0.00205 -0.60180 D23 2.78337 -0.00001 0.00000 -0.00091 -0.00092 2.78245 D24 2.98819 0.00005 0.00000 0.00785 0.00787 2.99606 D25 0.09222 0.00006 0.00000 0.00490 0.00490 0.09712 D26 1.14101 0.00002 0.00000 -0.00089 -0.00087 1.14014 D27 -1.75495 0.00003 0.00000 -0.00384 -0.00384 -1.75879 D28 1.56362 -0.00001 0.00000 -0.00533 -0.00529 1.55833 D29 -1.33234 0.00000 0.00000 -0.00828 -0.00826 -1.34061 D30 1.13651 0.00002 0.00000 -0.00248 -0.00253 1.13398 D31 -0.89831 0.00006 0.00000 -0.00378 -0.00360 -0.90191 D32 -0.98376 0.00004 0.00000 -0.00149 -0.00153 -0.98528 D33 -3.01857 0.00008 0.00000 -0.00279 -0.00260 -3.02117 D34 -3.10975 0.00004 0.00000 -0.00295 -0.00303 -3.11277 D35 1.13862 0.00008 0.00000 -0.00425 -0.00410 1.13452 D36 0.00185 0.00000 0.00000 -0.00237 -0.00237 -0.00052 D37 -2.89926 0.00001 0.00000 -0.00145 -0.00146 -2.90072 D38 2.89922 0.00000 0.00000 0.00045 0.00047 2.89968 D39 -0.00189 0.00000 0.00000 0.00138 0.00138 -0.00052 D40 0.59569 0.00001 0.00000 0.00557 0.00555 0.60124 D41 -2.98977 -0.00005 0.00000 -0.00561 -0.00563 -2.99540 D42 -1.13370 -0.00001 0.00000 -0.00242 -0.00245 -1.13615 D43 -1.55115 0.00001 0.00000 -0.00138 -0.00139 -1.55253 D44 -2.78765 0.00001 0.00000 0.00464 0.00464 -2.78302 D45 -0.08993 -0.00006 0.00000 -0.00654 -0.00654 -0.09647 D46 1.76614 -0.00002 0.00000 -0.00335 -0.00336 1.76278 D47 1.34870 0.00001 0.00000 -0.00231 -0.00230 1.34639 D48 -0.55945 0.00000 0.00000 -0.00843 -0.00843 -0.56788 D49 -2.73936 -0.00001 0.00000 -0.01048 -0.01047 -2.74982 D50 1.54649 -0.00003 0.00000 -0.00967 -0.00965 1.53684 D51 3.01043 0.00006 0.00000 0.00214 0.00212 3.01255 D52 0.83053 0.00005 0.00000 0.00009 0.00008 0.83061 D53 -1.16681 0.00003 0.00000 0.00090 0.00090 -1.16591 D54 1.22371 0.00005 0.00000 -0.00152 -0.00156 1.22215 D55 -0.95620 0.00004 0.00000 -0.00357 -0.00359 -0.95979 D56 -2.95353 0.00002 0.00000 -0.00276 -0.00278 -2.95631 D57 1.33633 0.00000 0.00000 -0.00220 -0.00221 1.33412 D58 -0.84358 0.00000 0.00000 -0.00425 -0.00425 -0.84783 D59 -2.84091 -0.00002 0.00000 -0.00344 -0.00343 -2.84434 D60 0.98836 -0.00002 0.00000 -0.00158 -0.00156 0.98680 D61 3.02029 -0.00007 0.00000 0.00104 0.00082 3.02111 D62 -1.13139 0.00001 0.00000 -0.00064 -0.00061 -1.13200 D63 0.90054 -0.00004 0.00000 0.00198 0.00177 0.90230 D64 3.11570 0.00001 0.00000 -0.00073 -0.00067 3.11503 D65 -1.13556 -0.00004 0.00000 0.00189 0.00171 -1.13385 D66 0.77482 0.00010 0.00000 0.00335 0.00340 0.77822 D67 -2.18387 -0.00020 0.00000 -0.07512 -0.07500 -2.25888 D68 1.98438 -0.00008 0.00000 -0.07466 -0.07480 1.90958 D69 -0.10130 -0.00008 0.00000 -0.07614 -0.07614 -0.17745 D70 2.18456 0.00019 0.00000 0.07370 0.07356 2.25812 D71 -1.98313 0.00009 0.00000 0.07286 0.07297 -1.91016 D72 0.10226 0.00007 0.00000 0.07450 0.07447 0.17672 D73 -0.00342 -0.00002 0.00000 0.00228 0.00228 -0.00113 D74 -1.76072 0.00000 0.00000 -0.00227 -0.00227 -1.76299 D75 2.00324 -0.00010 0.00000 0.00814 0.00817 2.01141 D76 1.74681 0.00004 0.00000 0.01864 0.01862 1.76542 D77 -0.01050 0.00006 0.00000 0.01409 0.01407 0.00357 D78 -2.52972 -0.00003 0.00000 0.02451 0.02450 -2.50522 D79 -2.00511 0.00007 0.00000 -0.00854 -0.00855 -2.01366 D80 2.52077 0.00009 0.00000 -0.01309 -0.01310 2.50767 D81 0.00155 -0.00001 0.00000 -0.00268 -0.00266 -0.00111 D82 -1.93957 0.00010 0.00000 0.04221 0.04222 -1.89735 D83 0.06241 0.00003 0.00000 0.04919 0.04913 0.11155 D84 2.68119 -0.00001 0.00000 0.02514 0.02509 2.70629 D85 2.24265 -0.00005 0.00000 -0.00234 -0.00237 2.24028 D86 -1.54791 -0.00001 0.00000 -0.01387 -0.01402 -1.56193 D87 1.94804 -0.00013 0.00000 -0.04668 -0.04666 1.90138 D88 -0.06489 -0.00002 0.00000 -0.04494 -0.04489 -0.10978 D89 -2.67518 0.00004 0.00000 -0.03223 -0.03212 -2.70730 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.159965 0.001800 NO RMS Displacement 0.019711 0.001200 NO Predicted change in Energy=-6.473739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715929 0.768730 1.447447 2 6 0 -1.167676 1.365457 0.130124 3 6 0 -2.118280 0.714431 -0.641488 4 6 0 -2.124648 -0.693367 -0.651210 5 6 0 -1.179708 -1.363536 0.110716 6 6 0 -0.720889 -0.789483 1.435718 7 1 0 0.269129 1.168882 1.711579 8 1 0 -1.060739 2.445684 0.042892 9 1 0 -2.686646 1.262723 -1.390305 10 1 0 -2.698301 -1.226072 -1.407208 11 1 0 -1.081953 -2.443320 0.008264 12 1 0 0.262286 -1.199806 1.691210 13 6 0 2.428957 -0.008942 0.325381 14 6 0 0.734959 -0.688069 -1.012182 15 6 0 0.737896 0.700936 -0.998939 16 1 0 3.507590 -0.008602 0.120864 17 1 0 0.449298 -1.330433 -1.828567 18 1 0 0.451894 1.359014 -1.802470 19 1 0 2.251947 -0.019547 1.409780 20 8 0 1.824153 -1.149432 -0.277348 21 8 0 1.827731 1.144951 -0.254565 22 1 0 -1.400509 1.127374 2.228623 23 1 0 -1.405635 -1.155506 2.213357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515090 0.000000 3 C 2.516582 1.386675 0.000000 4 C 2.920030 2.401049 1.407847 0.000000 5 C 2.559003 2.729088 2.400974 1.386567 0.000000 6 C 1.558265 2.558898 2.920487 2.516952 1.515151 7 H 1.095548 2.145705 3.382775 3.844595 3.327917 8 H 2.214462 1.089007 2.141029 3.386343 3.811681 9 H 3.490070 2.151634 1.088297 2.165270 3.379521 10 H 4.007254 3.379678 2.165249 1.088295 2.151537 11 H 3.538712 3.811689 3.386376 2.141133 1.089030 12 H 2.211665 3.326012 3.843551 3.382435 2.145721 13 C 3.428426 3.855238 4.704834 4.707173 3.860501 14 C 3.205793 3.023549 3.200843 2.882304 2.320152 15 C 2.846578 2.312482 2.878489 3.202992 3.028298 16 H 4.494683 4.873010 5.723144 5.726002 4.879212 17 H 4.061589 3.703903 3.490428 2.901244 2.532899 18 H 3.503455 2.521500 2.892950 3.489446 3.706033 19 H 3.071008 3.905071 4.883166 4.884291 3.907702 20 O 3.620259 3.929598 4.375999 3.992593 3.036383 21 O 3.083600 3.028047 3.988240 4.376989 3.933272 22 H 1.098869 2.124757 2.987181 3.483233 3.277028 23 H 2.182887 3.278984 3.486354 2.989363 2.124951 6 7 8 9 10 6 C 0.000000 7 H 2.211657 0.000000 8 H 3.538611 2.486622 0.000000 9 H 4.007762 4.285685 2.469215 0.000000 10 H 3.490415 4.926284 4.273897 2.488880 0.000000 11 H 2.214310 4.216006 4.889172 4.273849 2.469379 12 H 1.095571 2.368786 4.213899 4.925037 4.285553 13 C 3.429813 2.823769 4.275858 5.543473 5.547255 14 C 2.849910 3.329285 3.762727 3.956759 3.497537 15 C 3.205769 2.790273 2.713787 3.492314 3.960744 16 H 4.496515 3.795323 5.186446 6.501419 6.506175 17 H 3.509633 4.337242 4.476787 4.092759 3.177391 18 H 4.059226 3.523931 2.621882 3.166952 4.094219 19 H 3.071030 2.331312 4.349671 5.820171 5.822034 20 O 3.088915 3.427610 4.620607 5.234928 4.662086 21 O 3.618640 2.509091 3.181767 4.656541 5.237872 22 H 2.182870 1.748356 2.575035 3.843059 4.521309 23 H 1.098896 2.908503 4.218820 4.524953 3.845056 11 12 13 14 15 11 H 0.000000 12 H 2.487089 0.000000 13 C 4.284069 2.824554 0.000000 14 C 2.724588 2.791706 2.262723 0.000000 15 C 3.769967 3.328052 2.262175 1.389072 0.000000 16 H 5.196579 3.796965 1.097851 3.071311 3.070604 17 H 2.637650 3.527162 3.210122 1.077366 2.213150 18 H 4.482096 4.334664 3.210581 2.212517 1.077277 19 H 4.353597 2.330443 1.098802 2.934974 2.934855 20 O 3.193927 2.513401 1.424706 1.392545 2.263738 21 O 4.627205 3.425572 1.424528 2.264531 1.392473 22 H 4.216791 2.910235 4.424743 4.284725 3.895097 23 H 2.574037 1.748302 4.425285 3.899325 4.284851 16 17 18 19 20 16 H 0.000000 17 H 3.860138 0.000000 18 H 3.860941 2.689575 0.000000 19 H 1.799461 3.931267 3.931815 0.000000 20 O 2.072203 2.080690 3.240585 2.075102 0.000000 21 O 2.072091 3.241155 2.082008 2.075105 2.294499 22 H 5.461000 5.091502 4.442382 3.914891 4.675701 23 H 5.462022 4.450677 5.089213 3.913316 4.078624 21 22 23 21 O 0.000000 22 H 4.072845 0.000000 23 H 4.673050 2.282937 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 -0.789827 0.777708 1.416758 2 6 0 -1.190254 1.364461 0.078522 3 6 0 -2.108747 0.706389 -0.725332 4 6 0 -2.112589 -0.701452 -0.725428 5 6 0 -1.197370 -1.364618 0.077786 6 6 0 -0.791955 -0.780555 1.415766 7 1 0 0.183457 1.181450 1.716653 8 1 0 -1.081605 2.444246 -0.012003 9 1 0 -2.648016 1.248447 -1.499769 10 1 0 -2.655217 -1.240422 -1.499671 11 1 0 -1.094017 -2.444910 -0.013167 12 1 0 0.181018 -1.187331 1.712635 13 6 0 2.397982 -0.002097 0.424847 14 6 0 0.759002 -0.693534 -0.973574 15 6 0 0.759308 0.695534 -0.969963 16 1 0 3.483830 -0.001244 0.262954 17 1 0 0.506687 -1.342062 -1.796049 18 1 0 0.504170 1.347501 -1.788723 19 1 0 2.178424 -0.005489 1.501484 20 8 0 1.819115 -1.147828 -0.193215 21 8 0 1.818309 1.146661 -0.186393 22 1 0 -1.505182 1.140540 2.167845 23 1 0 -1.506236 -1.142396 2.168392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098348 1.0127324 0.9488946 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 650.5584376107 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001854 0.001424 -0.000539 Ang= 0.27 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) = -500.488661386 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -0.000051386 -0.000003167 0.000140359 2 6 -0.000063484 -0.000020855 0.000043694 3 6 0.000020029 0.000097258 0.000057626 4 6 0.000232734 -0.000057060 -0.000023676 5 6 -0.000004274 0.000029020 0.000055173 6 6 -0.000011095 -0.000004071 0.000035776 7 1 -0.000007220 -0.000049345 -0.000016641 8 1 -0.000066731 0.000043158 0.000027872 9 1 0.000005123 -0.000008133 -0.000007986 10 1 0.000022471 0.000001025 -0.000019332 11 1 -0.000012064 -0.000012008 -0.000057235 12 1 0.000002616 0.000036713 -0.000023362 13 6 0.000067672 -0.000123539 -0.000522456 14 6 0.000130111 -0.000083165 -0.000180556 15 6 -0.000474273 0.000095346 -0.000324806 16 1 -0.000113273 -0.000006906 -0.000089224 17 1 -0.000172752 0.000080474 0.000087707 18 1 0.000232724 -0.000011073 -0.000011255 19 1 -0.000160905 0.000022736 -0.000060654 20 8 0.000290570 -0.000181770 0.000578368 21 8 0.000210080 0.000151949 0.000320937 22 1 -0.000040781 0.000004963 -0.000003717 23 1 -0.000035892 -0.000001550 -0.000006611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578368 RMS 0.000151559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367574 RMS 0.000070624 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 --- -0.03063 0.00112 0.00185 0.00415 0.00589 Eigenvalues --- 0.00747 0.01107 0.01181 0.01220 0.01301 Eigenvalues --- 0.01530 0.01970 0.02115 0.02592 0.03045 Eigenvalues --- 0.03191 0.03602 0.03878 0.03989 0.04181 Eigenvalues --- 0.05252 0.05614 0.05876 0.06326 0.07024 Eigenvalues --- 0.07366 0.07909 0.08018 0.09014 0.09262 Eigenvalues --- 0.09770 0.10083 0.10422 0.11127 0.11739 Eigenvalues --- 0.11775 0.12319 0.14959 0.17458 0.18670 Eigenvalues --- 0.23536 0.25036 0.25846 0.26249 0.28398 Eigenvalues --- 0.28859 0.29815 0.30257 0.30451 0.31370 Eigenvalues --- 0.31780 0.32381 0.32566 0.33572 0.34344 Eigenvalues --- 0.35027 0.35456 0.36153 0.36209 0.37502 Eigenvalues --- 0.42979 0.45445 0.46545 Eigenvectors required to have negative eigenvalues: R15 R7 D78 D80 D76 1 0.50469 0.46000 -0.22459 0.20688 -0.18868 D84 D89 D74 R16 R8 1 0.18720 -0.16841 0.16157 0.15415 0.15405 RFO step: Lambda0=3.207738971D-08 Lambda=-1.56883552D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00549980 RMS(Int)= 0.00003700 Iteration 2 RMS(Cart)= 0.00004428 RMS(Int)= 0.00001211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86310 0.00009 0.00000 0.00030 0.00030 2.86341 R2 2.94469 0.00000 0.00000 -0.00011 -0.00011 2.94458 R3 2.07029 -0.00003 0.00000 -0.00005 -0.00005 2.07023 R4 2.07656 0.00002 0.00000 -0.00001 -0.00001 2.07655 R5 2.62044 -0.00010 0.00000 0.00023 0.00023 2.62067 R6 2.05792 0.00003 0.00000 0.00012 0.00012 2.05805 R7 4.36996 0.00009 0.00000 -0.00443 -0.00442 4.36553 R8 4.76495 0.00006 0.00000 0.00617 0.00616 4.77111 R9 2.66044 0.00003 0.00000 -0.00027 -0.00027 2.66018 R10 2.05658 0.00000 0.00000 -0.00002 -0.00002 2.05656 R11 2.62023 -0.00013 0.00000 -0.00018 -0.00018 2.62006 R12 2.05658 0.00000 0.00000 0.00003 0.00003 2.05661 R13 2.86322 0.00001 0.00000 -0.00024 -0.00024 2.86298 R14 2.05797 0.00002 0.00000 0.00006 0.00006 2.05803 R15 4.38445 0.00001 0.00000 0.00143 0.00143 4.38588 R16 4.78649 -0.00008 0.00000 -0.00335 -0.00335 4.78314 R17 2.07033 -0.00002 0.00000 -0.00002 -0.00002 2.07031 R18 2.07661 0.00002 0.00000 0.00003 0.00003 2.07664 R19 4.95464 0.00005 0.00000 0.00871 0.00871 4.96335 R20 2.07464 -0.00009 0.00000 0.00032 0.00032 2.07496 R21 2.07643 -0.00003 0.00000 -0.00033 -0.00033 2.07611 R22 2.69230 -0.00025 0.00000 -0.00059 -0.00060 2.69171 R23 2.69197 -0.00008 0.00000 -0.00039 -0.00039 2.69157 R24 2.62497 0.00020 0.00000 0.00035 0.00035 2.62532 R25 2.03593 -0.00008 0.00000 -0.00024 -0.00024 2.03569 R26 2.63153 0.00029 0.00000 0.00041 0.00041 2.63194 R27 2.03576 -0.00011 0.00000 0.00003 0.00004 2.03580 R28 2.63139 0.00016 0.00000 0.00158 0.00158 2.63298 A1 1.96747 -0.00001 0.00000 0.00006 0.00006 1.96753 A2 1.91119 0.00002 0.00000 -0.00018 -0.00018 1.91101 A3 1.87947 -0.00002 0.00000 -0.00022 -0.00022 1.87926 A4 1.94972 -0.00003 0.00000 -0.00090 -0.00090 1.94882 A5 1.90682 0.00002 0.00000 0.00053 0.00053 1.90735 A6 1.84373 0.00001 0.00000 0.00078 0.00078 1.84451 A7 2.09821 -0.00003 0.00000 -0.00026 -0.00026 2.09795 A8 2.01645 0.00001 0.00000 -0.00024 -0.00024 2.01621 A9 1.63648 0.00011 0.00000 0.00119 0.00119 1.63767 A10 2.06449 0.00007 0.00000 0.00068 0.00068 2.06516 A11 2.08110 0.00001 0.00000 -0.00047 -0.00047 2.08064 A12 1.72977 -0.00008 0.00000 -0.00029 -0.00029 1.72948 A13 1.58343 -0.00004 0.00000 -0.00007 -0.00007 1.58336 A14 1.73657 -0.00001 0.00000 0.00136 0.00136 1.73793 A15 2.06737 -0.00001 0.00000 -0.00039 -0.00040 2.06697 A16 2.09944 0.00001 0.00000 0.00014 0.00014 2.09958 A17 2.09056 0.00000 0.00000 0.00003 0.00003 2.09059 A18 2.06739 0.00006 0.00000 0.00041 0.00041 2.06780 A19 2.09053 -0.00002 0.00000 -0.00005 -0.00005 2.09048 A20 2.09944 -0.00003 0.00000 -0.00024 -0.00024 2.09920 A21 2.09878 -0.00002 0.00000 0.00052 0.00052 2.09930 A22 2.08140 0.00000 0.00000 -0.00038 -0.00038 2.08102 A23 1.72717 -0.00008 0.00000 -0.00110 -0.00110 1.72607 A24 1.58205 -0.00008 0.00000 -0.00110 -0.00110 1.58096 A25 2.01612 0.00003 0.00000 0.00054 0.00053 2.01665 A26 1.63388 0.00011 0.00000 -0.00016 -0.00016 1.63372 A27 2.05991 0.00011 0.00000 0.00004 0.00004 2.05995 A28 1.74066 -0.00004 0.00000 -0.00021 -0.00021 1.74046 A29 1.45373 -0.00002 0.00000 -0.00060 -0.00060 1.45313 A30 1.96753 0.00001 0.00000 -0.00011 -0.00011 1.96742 A31 1.94970 -0.00002 0.00000 -0.00079 -0.00080 1.94891 A32 1.90681 0.00000 0.00000 0.00044 0.00044 1.90725 A33 1.91112 0.00001 0.00000 -0.00015 -0.00015 1.91097 A34 1.87964 -0.00002 0.00000 0.00002 0.00002 1.87966 A35 1.84358 0.00002 0.00000 0.00068 0.00068 1.84427 A36 1.91997 0.00014 0.00000 0.00126 0.00126 1.92123 A37 1.91614 -0.00009 0.00000 -0.00014 -0.00012 1.91602 A38 1.91620 -0.00006 0.00000 -0.00002 -0.00001 1.91619 A39 1.91920 -0.00016 0.00000 -0.00172 -0.00171 1.91749 A40 1.91942 -0.00021 0.00000 -0.00172 -0.00170 1.91772 A41 1.87238 0.00037 0.00000 0.00235 0.00228 1.87466 A42 1.86319 -0.00002 0.00000 -0.00125 -0.00125 1.86194 A43 1.86881 0.00000 0.00000 -0.00317 -0.00315 1.86566 A44 2.21930 -0.00004 0.00000 0.00022 0.00022 2.21952 A45 1.90139 0.00005 0.00000 0.00155 0.00152 1.90291 A46 1.99294 0.00002 0.00000 0.00233 0.00233 1.99526 A47 1.86530 -0.00002 0.00000 0.00133 0.00132 1.86662 A48 1.86744 0.00005 0.00000 -0.00218 -0.00216 1.86527 A49 2.21827 0.00011 0.00000 -0.00069 -0.00070 2.21757 A50 1.90245 -0.00006 0.00000 -0.00076 -0.00078 1.90167 A51 1.99515 -0.00007 0.00000 -0.00165 -0.00164 1.99350 A52 1.45188 0.00004 0.00000 -0.00495 -0.00495 1.44694 A53 1.86509 -0.00020 0.00000 0.00041 0.00032 1.86541 A54 1.86467 -0.00013 0.00000 0.00106 0.00098 1.86566 D1 0.57166 0.00001 0.00000 0.00110 0.00110 0.57276 D2 -3.01009 0.00000 0.00000 -0.00132 -0.00132 -3.01141 D3 -1.22291 0.00005 0.00000 0.00076 0.00076 -1.22215 D4 -1.33549 0.00003 0.00000 0.00085 0.00085 -1.33464 D5 2.75363 -0.00002 0.00000 -0.00017 -0.00017 2.75346 D6 -0.82812 -0.00003 0.00000 -0.00259 -0.00259 -0.83071 D7 0.95906 0.00002 0.00000 -0.00051 -0.00051 0.95856 D8 0.84648 0.00000 0.00000 -0.00041 -0.00041 0.84607 D9 -1.53292 0.00000 0.00000 0.00054 0.00054 -1.53238 D10 1.16852 -0.00002 0.00000 -0.00188 -0.00188 1.16664 D11 2.95570 0.00003 0.00000 0.00020 0.00020 2.95590 D12 2.84312 0.00002 0.00000 0.00030 0.00029 2.84342 D13 -0.00253 0.00000 0.00000 -0.00110 -0.00110 -0.00362 D14 2.15824 0.00000 0.00000 -0.00199 -0.00199 2.15625 D15 -2.09161 0.00001 0.00000 -0.00135 -0.00135 -2.09297 D16 -2.16335 0.00000 0.00000 -0.00021 -0.00021 -2.16356 D17 -0.00259 0.00000 0.00000 -0.00110 -0.00110 -0.00369 D18 2.03075 0.00001 0.00000 -0.00047 -0.00047 2.03028 D19 2.08632 -0.00001 0.00000 -0.00097 -0.00097 2.08535 D20 -2.03611 -0.00001 0.00000 -0.00186 -0.00186 -2.03797 D21 -0.00277 0.00000 0.00000 -0.00122 -0.00122 -0.00399 D22 -0.60180 -0.00002 0.00000 -0.00133 -0.00133 -0.60313 D23 2.78245 -0.00002 0.00000 -0.00030 -0.00030 2.78215 D24 2.99606 -0.00001 0.00000 0.00112 0.00112 2.99718 D25 0.09712 -0.00001 0.00000 0.00215 0.00215 0.09928 D26 1.14014 0.00005 0.00000 -0.00016 -0.00016 1.13998 D27 -1.75879 0.00005 0.00000 0.00087 0.00087 -1.75792 D28 1.55833 0.00003 0.00000 -0.00065 -0.00065 1.55768 D29 -1.34061 0.00003 0.00000 0.00038 0.00037 -1.34023 D30 1.13398 -0.00007 0.00000 -0.00153 -0.00153 1.13245 D31 -0.90191 -0.00002 0.00000 -0.00023 -0.00022 -0.90213 D32 -0.98528 -0.00005 0.00000 -0.00148 -0.00149 -0.98677 D33 -3.02117 0.00000 0.00000 -0.00019 -0.00017 -3.02134 D34 -3.11277 -0.00004 0.00000 -0.00130 -0.00130 -3.11408 D35 1.13452 0.00001 0.00000 0.00000 0.00001 1.13453 D36 -0.00052 0.00002 0.00000 0.00175 0.00175 0.00123 D37 -2.90072 -0.00001 0.00000 0.00124 0.00124 -2.89948 D38 2.89968 0.00003 0.00000 0.00074 0.00074 2.90042 D39 -0.00052 0.00000 0.00000 0.00024 0.00024 -0.00028 D40 0.60124 -0.00001 0.00000 -0.00173 -0.00173 0.59951 D41 -2.99540 0.00000 0.00000 0.00007 0.00007 -2.99533 D42 -1.13615 -0.00009 0.00000 -0.00099 -0.00099 -1.13714 D43 -1.55253 -0.00008 0.00000 -0.00121 -0.00121 -1.55375 D44 -2.78302 0.00002 0.00000 -0.00119 -0.00119 -2.78421 D45 -0.09647 0.00003 0.00000 0.00060 0.00060 -0.09587 D46 1.76278 -0.00006 0.00000 -0.00046 -0.00046 1.76232 D47 1.34639 -0.00005 0.00000 -0.00068 -0.00068 1.34572 D48 -0.56788 0.00002 0.00000 0.00149 0.00149 -0.56639 D49 -2.74982 0.00003 0.00000 0.00272 0.00272 -2.74710 D50 1.53684 0.00001 0.00000 0.00198 0.00198 1.53883 D51 3.01255 0.00001 0.00000 -0.00002 -0.00002 3.01253 D52 0.83061 0.00003 0.00000 0.00121 0.00121 0.83182 D53 -1.16591 0.00001 0.00000 0.00047 0.00047 -1.16544 D54 1.22215 -0.00001 0.00000 0.00020 0.00020 1.22235 D55 -0.95979 0.00001 0.00000 0.00143 0.00143 -0.95836 D56 -2.95631 -0.00001 0.00000 0.00070 0.00069 -2.95562 D57 1.33412 -0.00003 0.00000 0.00040 0.00040 1.33452 D58 -0.84783 -0.00002 0.00000 0.00163 0.00163 -0.84620 D59 -2.84434 -0.00003 0.00000 0.00089 0.00089 -2.84346 D60 0.98680 -0.00001 0.00000 -0.00088 -0.00088 0.98592 D61 3.02111 0.00003 0.00000 -0.00126 -0.00128 3.01983 D62 -1.13200 0.00000 0.00000 -0.00119 -0.00119 -1.13319 D63 0.90230 0.00004 0.00000 -0.00157 -0.00159 0.90072 D64 3.11503 -0.00005 0.00000 -0.00167 -0.00167 3.11336 D65 -1.13385 -0.00001 0.00000 -0.00205 -0.00206 -1.13591 D66 0.77822 -0.00005 0.00000 -0.00212 -0.00212 0.77610 D67 -2.25888 0.00001 0.00000 0.02114 0.02115 -2.23773 D68 1.90958 -0.00001 0.00000 0.02077 0.02076 1.93034 D69 -0.17745 0.00011 0.00000 0.02241 0.02242 -0.15503 D70 2.25812 0.00000 0.00000 -0.01957 -0.01959 2.23853 D71 -1.91016 0.00001 0.00000 -0.01912 -0.01912 -1.92928 D72 0.17672 -0.00008 0.00000 -0.02077 -0.02078 0.15594 D73 -0.00113 0.00003 0.00000 0.00124 0.00124 0.00010 D74 -1.76299 -0.00002 0.00000 -0.00681 -0.00681 -1.76980 D75 2.01141 0.00005 0.00000 -0.00099 -0.00099 2.01042 D76 1.76542 -0.00005 0.00000 -0.00296 -0.00296 1.76247 D77 0.00357 -0.00010 0.00000 -0.01100 -0.01100 -0.00743 D78 -2.50522 -0.00003 0.00000 -0.00519 -0.00518 -2.51040 D79 -2.01366 0.00002 0.00000 0.00482 0.00482 -2.00884 D80 2.50767 -0.00003 0.00000 -0.00323 -0.00323 2.50444 D81 -0.00111 0.00004 0.00000 0.00259 0.00259 0.00148 D82 -1.89735 -0.00011 0.00000 -0.01328 -0.01328 -1.91062 D83 0.11155 -0.00011 0.00000 -0.01563 -0.01563 0.09592 D84 2.70629 -0.00008 0.00000 -0.00977 -0.00976 2.69653 D85 2.24028 -0.00001 0.00000 0.00534 0.00535 2.24562 D86 -1.56193 -0.00008 0.00000 -0.00045 -0.00045 -1.56238 D87 1.90138 0.00003 0.00000 0.01154 0.01153 1.91291 D88 -0.10978 0.00006 0.00000 0.01151 0.01150 -0.09828 D89 -2.70730 0.00004 0.00000 0.01617 0.01618 -2.69113 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.042700 0.001800 NO RMS Displacement 0.005498 0.001200 NO Predicted change in Energy=-7.859079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719882 0.768168 1.448750 2 6 0 -1.168293 1.365209 0.130247 3 6 0 -2.118042 0.714712 -0.643080 4 6 0 -2.124188 -0.692944 -0.653247 5 6 0 -1.181800 -1.363671 0.111173 6 6 0 -0.724886 -0.789984 1.436843 7 1 0 0.265078 1.167322 1.714633 8 1 0 -1.062153 2.445675 0.044186 9 1 0 -2.684702 1.263175 -1.393047 10 1 0 -2.695831 -1.225456 -1.410929 11 1 0 -1.084177 -2.443440 0.008086 12 1 0 0.258439 -1.199556 1.692912 13 6 0 2.434828 -0.008106 0.321859 14 6 0 0.735496 -0.688147 -1.008766 15 6 0 0.736414 0.701048 -0.995689 16 1 0 3.510076 -0.007855 0.099391 17 1 0 0.449086 -1.331146 -1.824223 18 1 0 0.456458 1.358046 -1.802254 19 1 0 2.274543 -0.017756 1.408690 20 8 0 1.820809 -1.149961 -0.268085 21 8 0 1.824322 1.145947 -0.247466 22 1 0 -1.406191 1.127312 2.228170 23 1 0 -1.410474 -1.156525 2.213520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515250 0.000000 3 C 2.516637 1.386796 0.000000 4 C 2.919815 2.400749 1.407706 0.000000 5 C 2.558754 2.728981 2.401067 1.386473 0.000000 6 C 1.558206 2.559036 2.920800 2.517130 1.515022 7 H 1.095519 2.145691 3.382739 3.843962 3.327231 8 H 2.214492 1.089072 2.140903 3.386039 3.811813 9 H 3.490181 2.151820 1.088286 2.165152 3.379603 10 H 4.007078 3.379370 2.165106 1.088313 2.151322 11 H 3.538737 3.811537 3.386269 2.140846 1.089063 12 H 2.211033 3.324982 3.843038 3.382016 2.145489 13 C 3.438703 3.860724 4.709798 4.712161 3.868067 14 C 3.205989 3.022918 3.200690 2.881703 2.320909 15 C 2.846153 2.310140 2.876185 3.200551 3.027830 16 H 4.507275 4.875797 5.722681 5.725448 4.883859 17 H 4.060290 3.702188 3.488664 2.898314 2.531127 18 H 3.507244 2.524762 2.895792 3.490918 3.708481 19 H 3.096105 3.924300 4.903170 4.904723 3.929548 20 O 3.616884 3.926764 4.374034 3.990015 3.034002 21 O 3.081045 3.024316 3.985562 4.374576 3.932375 22 H 1.098863 2.124729 2.986812 3.483019 3.276740 23 H 2.183171 3.279912 3.487455 2.990427 2.124868 6 7 8 9 10 6 C 0.000000 7 H 2.210937 0.000000 8 H 3.538747 2.487191 0.000000 9 H 4.008070 4.285798 2.469131 0.000000 10 H 3.490569 4.925597 4.273577 2.488720 0.000000 11 H 2.214578 4.215495 4.889298 4.273623 2.468707 12 H 1.095558 2.366987 4.213071 4.924456 4.285115 13 C 3.440685 2.833596 4.281007 5.546769 5.550509 14 C 2.850280 3.328808 3.763122 3.956398 3.496347 15 C 3.205587 2.790236 2.712915 3.489687 3.957796 16 H 4.509480 3.810520 5.189233 6.497551 6.502069 17 H 3.507937 4.335862 4.476513 4.091093 3.173718 18 H 4.062186 3.527251 2.626492 3.169122 4.094452 19 H 3.097370 2.352863 4.366223 5.838205 5.840669 20 O 3.084951 3.423634 4.619262 5.233393 4.659596 21 O 3.617069 2.506298 3.179008 4.653751 5.235359 22 H 2.183208 1.748846 2.574145 3.842689 4.521253 23 H 1.098913 2.908028 4.219381 4.526139 3.846235 11 12 13 14 15 11 H 0.000000 12 H 2.487671 0.000000 13 C 4.291002 2.834785 0.000000 14 C 2.725115 2.790733 2.262907 0.000000 15 C 3.769605 3.327061 2.263502 1.389257 0.000000 16 H 5.200729 3.812166 1.098022 3.064165 3.065117 17 H 2.635422 3.524756 3.209248 1.077241 2.213332 18 H 4.483546 4.335519 3.208142 2.212327 1.077297 19 H 4.373402 2.354168 1.098629 2.943159 2.943393 20 O 3.191912 2.507781 1.424389 1.392762 2.265294 21 O 4.626918 3.423221 1.424320 2.264734 1.393311 22 H 4.216959 2.910637 4.435834 4.284912 3.894320 23 H 2.574211 1.748758 4.436619 3.899704 4.284709 16 17 18 19 20 16 H 0.000000 17 H 3.849812 0.000000 18 H 3.847925 2.689291 0.000000 19 H 1.800251 3.938149 3.938075 0.000000 20 O 2.071973 2.082311 3.241177 2.073484 0.000000 21 O 2.072036 3.242441 2.081684 2.073585 2.296003 22 H 5.476312 5.089986 4.446011 3.940880 4.672343 23 H 5.477298 4.448800 5.092636 3.940037 4.074259 21 22 23 21 O 0.000000 22 H 4.070053 0.000000 23 H 4.671373 2.283888 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 -0.791276 0.774209 1.418870 2 6 0 -1.189489 1.364301 0.081261 3 6 0 -2.108031 0.708751 -0.724803 4 6 0 -2.112013 -0.698945 -0.728405 5 6 0 -1.198823 -1.364656 0.074852 6 6 0 -0.793860 -0.783988 1.414300 7 1 0 0.182248 1.176047 1.720434 8 1 0 -1.081482 2.444495 -0.005875 9 1 0 -2.646172 1.252811 -1.498605 10 1 0 -2.653477 -1.235891 -1.504891 11 1 0 -1.095958 -2.444763 -0.019200 12 1 0 0.179424 -1.190915 1.709897 13 6 0 2.405343 -0.002889 0.417658 14 6 0 0.759203 -0.691723 -0.973916 15 6 0 0.757872 0.697519 -0.967518 16 1 0 3.488338 -0.002149 0.236627 17 1 0 0.505118 -1.339020 -1.796653 18 1 0 0.508260 1.350254 -1.787395 19 1 0 2.203466 -0.007581 1.497570 20 8 0 1.815861 -1.148431 -0.189902 21 8 0 1.815693 1.147552 -0.180244 22 1 0 -1.507452 1.136080 2.169630 23 1 0 -1.508298 -1.147805 2.165848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9103822 1.0125398 0.9484168 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 650.5092910240 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001064 -0.000052 0.000110 Ang= -0.12 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) = -500.488667942 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 0.000003816 -0.000005376 0.000004080 2 6 -0.000016162 -0.000004309 0.000046119 3 6 -0.000005252 0.000017045 -0.000012594 4 6 0.000048379 -0.000022609 -0.000035388 5 6 0.000053888 0.000000787 -0.000000980 6 6 0.000003863 0.000018511 -0.000019140 7 1 0.000001585 -0.000000624 0.000007862 8 1 -0.000006464 0.000006498 0.000008166 9 1 -0.000001205 0.000000879 0.000000950 10 1 -0.000000469 0.000000711 -0.000001288 11 1 -0.000001270 0.000001663 -0.000008969 12 1 0.000009444 -0.000004925 0.000001535 13 6 0.000003354 0.000066408 0.000096371 14 6 -0.000085314 -0.000041298 0.000096708 15 6 0.000171276 0.000006193 -0.000018172 16 1 0.000017395 0.000001010 0.000028535 17 1 0.000003174 -0.000003092 0.000019167 18 1 -0.000043960 -0.000010732 -0.000037918 19 1 0.000042540 -0.000008521 0.000022794 20 8 -0.000163996 0.000009138 -0.000143317 21 8 -0.000049862 -0.000027643 -0.000056333 22 1 0.000002962 0.000000758 -0.000003015 23 1 0.000012278 -0.000000472 0.000004828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171276 RMS 0.000044130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130439 RMS 0.000019738 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03065 0.00107 0.00193 0.00463 0.00587 Eigenvalues --- 0.00741 0.01105 0.01181 0.01219 0.01301 Eigenvalues --- 0.01528 0.01969 0.02112 0.02594 0.03045 Eigenvalues --- 0.03190 0.03601 0.03876 0.03989 0.04181 Eigenvalues --- 0.05241 0.05613 0.05878 0.06328 0.07024 Eigenvalues --- 0.07367 0.07909 0.08018 0.09015 0.09274 Eigenvalues --- 0.09773 0.10089 0.10422 0.11127 0.11739 Eigenvalues --- 0.11775 0.12321 0.14959 0.17458 0.18673 Eigenvalues --- 0.23553 0.25041 0.25846 0.26286 0.28407 Eigenvalues --- 0.28869 0.29820 0.30288 0.30452 0.31370 Eigenvalues --- 0.31780 0.32381 0.32566 0.33575 0.34339 Eigenvalues --- 0.35027 0.35456 0.36153 0.36209 0.37510 Eigenvalues --- 0.42988 0.45446 0.46545 Eigenvectors required to have negative eigenvalues: R15 R7 D78 D80 D84 1 0.50429 0.46046 -0.22412 0.20777 0.18905 D76 D89 D74 R16 R8 1 -0.18884 -0.17127 0.16293 0.15419 0.15174 RFO step: Lambda0=1.701204179D-08 Lambda=-1.56921655D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117995 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86341 0.00001 0.00000 -0.00025 -0.00025 2.86315 R2 2.94458 0.00000 0.00000 -0.00005 -0.00005 2.94453 R3 2.07023 0.00000 0.00000 0.00005 0.00005 2.07028 R4 2.07655 0.00000 0.00000 0.00003 0.00003 2.07658 R5 2.62067 0.00001 0.00000 -0.00030 -0.00030 2.62036 R6 2.05805 0.00000 0.00000 -0.00003 -0.00003 2.05802 R7 4.36553 -0.00002 0.00000 0.00750 0.00750 4.37303 R8 4.77111 0.00002 0.00000 0.00250 0.00250 4.77361 R9 2.66018 0.00002 0.00000 0.00004 0.00004 2.66022 R10 2.05656 0.00000 0.00000 0.00002 0.00002 2.05659 R11 2.62006 -0.00001 0.00000 0.00026 0.00026 2.62032 R12 2.05661 0.00000 0.00000 -0.00003 -0.00003 2.05659 R13 2.86298 0.00000 0.00000 0.00021 0.00021 2.86319 R14 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R15 4.38588 -0.00007 0.00000 -0.00770 -0.00770 4.37819 R16 4.78314 -0.00005 0.00000 -0.00258 -0.00258 4.78056 R17 2.07031 0.00001 0.00000 -0.00002 -0.00002 2.07028 R18 2.07664 0.00000 0.00000 -0.00004 -0.00004 2.07660 R19 4.96335 0.00002 0.00000 0.00436 0.00436 4.96771 R20 2.07496 0.00001 0.00000 0.00003 0.00003 2.07499 R21 2.07611 0.00002 0.00000 0.00003 0.00003 2.07614 R22 2.69171 0.00010 0.00000 0.00014 0.00014 2.69185 R23 2.69157 0.00002 0.00000 0.00021 0.00021 2.69178 R24 2.62532 -0.00002 0.00000 -0.00002 -0.00002 2.62530 R25 2.03569 0.00000 0.00000 0.00011 0.00011 2.03580 R26 2.63194 -0.00013 0.00000 0.00025 0.00026 2.63219 R27 2.03580 0.00002 0.00000 -0.00006 -0.00006 2.03574 R28 2.63298 -0.00004 0.00000 -0.00077 -0.00077 2.63220 A1 1.96753 0.00000 0.00000 -0.00001 -0.00002 1.96752 A2 1.91101 0.00000 0.00000 -0.00006 -0.00006 1.91096 A3 1.87926 0.00000 0.00000 0.00019 0.00019 1.87944 A4 1.94882 0.00000 0.00000 0.00007 0.00007 1.94889 A5 1.90735 0.00000 0.00000 -0.00002 -0.00002 1.90733 A6 1.84451 0.00000 0.00000 -0.00017 -0.00017 1.84433 A7 2.09795 0.00001 0.00000 0.00076 0.00076 2.09871 A8 2.01621 0.00000 0.00000 0.00021 0.00021 2.01641 A9 1.63767 -0.00001 0.00000 -0.00154 -0.00154 1.63614 A10 2.06516 0.00000 0.00000 -0.00176 -0.00177 2.06340 A11 2.08064 -0.00001 0.00000 0.00010 0.00010 2.08073 A12 1.72948 0.00000 0.00000 -0.00163 -0.00163 1.72785 A13 1.58336 -0.00001 0.00000 -0.00159 -0.00159 1.58177 A14 1.73793 0.00000 0.00000 0.00081 0.00081 1.73874 A15 2.06697 -0.00001 0.00000 0.00041 0.00041 2.06738 A16 2.09958 0.00000 0.00000 -0.00019 -0.00019 2.09938 A17 2.09059 0.00001 0.00000 -0.00002 -0.00002 2.09057 A18 2.06780 0.00000 0.00000 -0.00040 -0.00040 2.06740 A19 2.09048 0.00000 0.00000 0.00006 0.00006 2.09054 A20 2.09920 0.00000 0.00000 0.00019 0.00019 2.09939 A21 2.09930 0.00001 0.00000 -0.00048 -0.00048 2.09882 A22 2.08102 -0.00001 0.00000 -0.00021 -0.00021 2.08082 A23 1.72607 -0.00001 0.00000 0.00105 0.00105 1.72712 A24 1.58096 -0.00002 0.00000 0.00083 0.00083 1.58178 A25 2.01665 0.00000 0.00000 -0.00021 -0.00021 2.01644 A26 1.63372 -0.00001 0.00000 0.00155 0.00155 1.63526 A27 2.05995 0.00000 0.00000 0.00184 0.00184 2.06179 A28 1.74046 0.00000 0.00000 -0.00058 -0.00058 1.73988 A29 1.45313 0.00000 0.00000 -0.00074 -0.00074 1.45239 A30 1.96742 0.00000 0.00000 0.00006 0.00006 1.96748 A31 1.94891 0.00000 0.00000 -0.00007 -0.00007 1.94884 A32 1.90725 0.00000 0.00000 0.00008 0.00008 1.90733 A33 1.91097 0.00000 0.00000 0.00001 0.00001 1.91098 A34 1.87966 0.00000 0.00000 -0.00015 -0.00015 1.87951 A35 1.84427 0.00000 0.00000 0.00006 0.00006 1.84432 A36 1.92123 -0.00004 0.00000 -0.00027 -0.00027 1.92096 A37 1.91602 0.00002 0.00000 0.00012 0.00012 1.91614 A38 1.91619 0.00002 0.00000 -0.00005 -0.00004 1.91615 A39 1.91749 0.00003 0.00000 0.00025 0.00025 1.91774 A40 1.91772 0.00005 0.00000 0.00012 0.00012 1.91784 A41 1.87466 -0.00008 0.00000 -0.00018 -0.00018 1.87448 A42 1.86194 0.00003 0.00000 0.00192 0.00192 1.86386 A43 1.86566 -0.00003 0.00000 0.00001 0.00001 1.86567 A44 2.21952 0.00000 0.00000 -0.00094 -0.00095 2.21857 A45 1.90291 0.00000 0.00000 -0.00077 -0.00077 1.90214 A46 1.99526 0.00000 0.00000 -0.00098 -0.00099 1.99428 A47 1.86662 -0.00002 0.00000 -0.00189 -0.00189 1.86473 A48 1.86527 -0.00002 0.00000 -0.00054 -0.00054 1.86473 A49 2.21757 -0.00002 0.00000 0.00064 0.00063 2.21820 A50 1.90167 0.00002 0.00000 0.00085 0.00085 1.90251 A51 1.99350 0.00002 0.00000 0.00150 0.00150 1.99500 A52 1.44694 -0.00002 0.00000 0.00219 0.00219 1.44913 A53 1.86541 0.00004 0.00000 0.00029 0.00029 1.86569 A54 1.86566 0.00001 0.00000 -0.00016 -0.00016 1.86550 D1 0.57276 -0.00001 0.00000 -0.00317 -0.00317 0.56959 D2 -3.01141 0.00000 0.00000 -0.00064 -0.00064 -3.01205 D3 -1.22215 0.00000 0.00000 -0.00047 -0.00047 -1.22262 D4 -1.33464 0.00001 0.00000 -0.00013 -0.00013 -1.33477 D5 2.75346 -0.00001 0.00000 -0.00313 -0.00313 2.75033 D6 -0.83071 0.00000 0.00000 -0.00061 -0.00061 -0.83131 D7 0.95856 0.00000 0.00000 -0.00043 -0.00043 0.95812 D8 0.84607 0.00000 0.00000 -0.00009 -0.00009 0.84598 D9 -1.53238 -0.00001 0.00000 -0.00327 -0.00327 -1.53564 D10 1.16664 0.00000 0.00000 -0.00074 -0.00074 1.16590 D11 2.95590 0.00000 0.00000 -0.00057 -0.00057 2.95534 D12 2.84342 0.00000 0.00000 -0.00022 -0.00023 2.84319 D13 -0.00362 0.00000 0.00000 0.00324 0.00324 -0.00038 D14 2.15625 0.00000 0.00000 0.00325 0.00325 2.15950 D15 -2.09297 -0.00001 0.00000 0.00334 0.00334 -2.08963 D16 -2.16356 0.00000 0.00000 0.00327 0.00327 -2.16029 D17 -0.00369 0.00000 0.00000 0.00329 0.00329 -0.00041 D18 2.03028 -0.00001 0.00000 0.00337 0.00337 2.03365 D19 2.08535 0.00000 0.00000 0.00345 0.00345 2.08880 D20 -2.03797 0.00000 0.00000 0.00347 0.00347 -2.03450 D21 -0.00399 0.00000 0.00000 0.00355 0.00355 -0.00044 D22 -0.60313 0.00001 0.00000 0.00205 0.00205 -0.60107 D23 2.78215 0.00001 0.00000 0.00115 0.00115 2.78330 D24 2.99718 0.00000 0.00000 -0.00061 -0.00060 2.99658 D25 0.09928 0.00000 0.00000 -0.00151 -0.00151 0.09777 D26 1.13998 0.00000 0.00000 -0.00058 -0.00058 1.13941 D27 -1.75792 0.00000 0.00000 -0.00148 -0.00148 -1.75940 D28 1.55768 0.00000 0.00000 -0.00093 -0.00093 1.55675 D29 -1.34023 0.00000 0.00000 -0.00183 -0.00183 -1.34206 D30 1.13245 0.00001 0.00000 0.00021 0.00021 1.13266 D31 -0.90213 0.00001 0.00000 0.00043 0.00043 -0.90170 D32 -0.98677 0.00000 0.00000 0.00007 0.00007 -0.98670 D33 -3.02134 0.00000 0.00000 0.00028 0.00028 -3.02106 D34 -3.11408 0.00001 0.00000 0.00021 0.00021 -3.11386 D35 1.13453 0.00001 0.00000 0.00043 0.00043 1.13496 D36 0.00123 0.00001 0.00000 -0.00128 -0.00128 -0.00005 D37 -2.89948 0.00000 0.00000 -0.00063 -0.00063 -2.90011 D38 2.90042 0.00000 0.00000 -0.00041 -0.00041 2.90002 D39 -0.00028 0.00000 0.00000 0.00024 0.00024 -0.00004 D40 0.59951 -0.00002 0.00000 0.00144 0.00144 0.60095 D41 -2.99533 0.00000 0.00000 -0.00083 -0.00083 -2.99616 D42 -1.13714 0.00000 0.00000 -0.00092 -0.00092 -1.13807 D43 -1.55375 -0.00001 0.00000 -0.00120 -0.00120 -1.55495 D44 -2.78421 -0.00001 0.00000 0.00078 0.00078 -2.78344 D45 -0.09587 0.00001 0.00000 -0.00150 -0.00150 -0.09737 D46 1.76232 0.00000 0.00000 -0.00159 -0.00159 1.76073 D47 1.34572 0.00000 0.00000 -0.00187 -0.00187 1.34384 D48 -0.56639 0.00001 0.00000 -0.00261 -0.00261 -0.56900 D49 -2.74710 0.00001 0.00000 -0.00258 -0.00258 -2.74968 D50 1.53883 0.00001 0.00000 -0.00257 -0.00257 1.53625 D51 3.01253 0.00000 0.00000 -0.00042 -0.00042 3.01211 D52 0.83182 0.00000 0.00000 -0.00039 -0.00039 0.83143 D53 -1.16544 0.00000 0.00000 -0.00039 -0.00039 -1.16583 D54 1.22235 0.00000 0.00000 -0.00052 -0.00052 1.22183 D55 -0.95836 0.00000 0.00000 -0.00049 -0.00049 -0.95885 D56 -2.95562 0.00000 0.00000 -0.00048 -0.00048 -2.95610 D57 1.33452 0.00000 0.00000 -0.00036 -0.00035 1.33416 D58 -0.84620 0.00000 0.00000 -0.00033 -0.00032 -0.84652 D59 -2.84346 0.00000 0.00000 -0.00032 -0.00032 -2.84377 D60 0.98592 0.00001 0.00000 0.00031 0.00031 0.98623 D61 3.01983 0.00001 0.00000 0.00036 0.00036 3.02019 D62 -1.13319 0.00000 0.00000 0.00027 0.00027 -1.13292 D63 0.90072 0.00000 0.00000 0.00033 0.00033 0.90104 D64 3.11336 0.00000 0.00000 0.00024 0.00024 3.11360 D65 -1.13591 0.00000 0.00000 0.00029 0.00029 -1.13562 D66 0.77610 0.00001 0.00000 0.00088 0.00087 0.77697 D67 -2.23773 -0.00001 0.00000 -0.00033 -0.00033 -2.23806 D68 1.93034 0.00001 0.00000 -0.00024 -0.00024 1.93010 D69 -0.15503 -0.00002 0.00000 -0.00042 -0.00042 -0.15545 D70 2.23853 0.00000 0.00000 -0.00068 -0.00068 2.23785 D71 -1.92928 -0.00001 0.00000 -0.00096 -0.00096 -1.93024 D72 0.15594 0.00001 0.00000 -0.00070 -0.00070 0.15524 D73 0.00010 -0.00001 0.00000 0.00004 0.00004 0.00014 D74 -1.76980 0.00000 0.00000 0.00437 0.00437 -1.76543 D75 2.01042 -0.00003 0.00000 -0.00116 -0.00116 2.00927 D76 1.76247 0.00003 0.00000 0.00431 0.00431 1.76678 D77 -0.00743 0.00004 0.00000 0.00864 0.00864 0.00121 D78 -2.51040 0.00000 0.00000 0.00312 0.00311 -2.50728 D79 -2.00884 0.00002 0.00000 -0.00059 -0.00059 -2.00943 D80 2.50444 0.00003 0.00000 0.00374 0.00374 2.50818 D81 0.00148 -0.00001 0.00000 -0.00179 -0.00179 -0.00031 D82 -1.91062 0.00001 0.00000 -0.00051 -0.00051 -1.91113 D83 0.09592 0.00002 0.00000 0.00135 0.00135 0.09727 D84 2.69653 0.00001 0.00000 -0.00285 -0.00285 2.69367 D85 2.24562 -0.00002 0.00000 -0.00441 -0.00441 2.24122 D86 -1.56238 0.00002 0.00000 0.00115 0.00115 -1.56123 D87 1.91291 -0.00003 0.00000 -0.00057 -0.00057 1.91234 D88 -0.09828 -0.00001 0.00000 0.00150 0.00150 -0.09678 D89 -2.69113 -0.00002 0.00000 -0.00294 -0.00294 -2.69406 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005204 0.001800 NO RMS Displacement 0.001180 0.001200 YES Predicted change in Energy=-7.761017D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719695 0.768773 1.448945 2 6 0 -1.170280 1.366049 0.131444 3 6 0 -2.118441 0.714706 -0.642829 4 6 0 -2.123323 -0.692969 -0.653778 5 6 0 -1.179734 -1.362852 0.110151 6 6 0 -0.724796 -0.789347 1.436708 7 1 0 0.265740 1.167903 1.713208 8 1 0 -1.064907 2.446580 0.045450 9 1 0 -2.685593 1.263064 -1.392521 10 1 0 -2.694265 -1.225623 -1.411867 11 1 0 -1.081542 -2.442576 0.007113 12 1 0 0.258113 -1.198974 1.694224 13 6 0 2.434533 -0.008991 0.322007 14 6 0 0.734157 -0.688835 -1.008084 15 6 0 0.737486 0.700361 -0.996560 16 1 0 3.509802 -0.009526 0.099561 17 1 0 0.449793 -1.331460 -1.824624 18 1 0 0.455182 1.357461 -1.802181 19 1 0 2.274502 -0.017822 1.408899 20 8 0 1.819610 -1.150729 -0.267403 21 8 0 1.824747 1.145186 -0.248112 22 1 0 -1.404510 1.127765 2.229773 23 1 0 -1.411649 -1.156076 2.212148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515115 0.000000 3 C 2.516930 1.386635 0.000000 4 C 2.920326 2.400920 1.407726 0.000000 5 C 2.558873 2.729001 2.400916 1.386611 0.000000 6 C 1.558177 2.558887 2.920428 2.517001 1.515134 7 H 1.095546 2.145551 3.382398 3.843577 3.326246 8 H 2.214499 1.089057 2.140806 3.386138 3.811712 9 H 3.490416 2.151569 1.088299 2.165168 3.379508 10 H 4.007591 3.379512 2.165148 1.088299 2.151552 11 H 3.538726 3.811687 3.386150 2.140843 1.089065 12 H 2.210950 3.325948 3.843436 3.382365 2.145588 13 C 3.438613 3.862865 4.710012 4.711054 3.865326 14 C 3.205511 3.024558 3.200102 2.879365 2.316836 15 C 2.847552 2.314110 2.877786 3.200484 3.026119 16 H 4.507242 4.878154 5.723004 5.724221 4.880917 17 H 4.061396 3.705050 3.489880 2.898185 2.529763 18 H 3.506667 2.526085 2.894956 3.488808 3.705412 19 H 3.096055 3.926005 4.903482 4.904215 3.927799 20 O 3.616409 3.928447 4.373676 3.988176 3.030447 21 O 3.081538 3.027049 3.986207 4.373858 3.930078 22 H 1.098881 2.124765 2.988672 3.485201 3.278185 23 H 2.183191 3.278521 3.485724 2.989059 2.124836 6 7 8 9 10 6 C 0.000000 7 H 2.210982 0.000000 8 H 3.538714 2.487379 0.000000 9 H 4.007699 4.285437 2.468823 0.000000 10 H 3.490491 4.925108 4.273599 2.488777 0.000000 11 H 2.214538 4.214438 4.889335 4.273608 2.468877 12 H 1.095546 2.366966 4.214131 4.924940 4.285447 13 C 3.439895 2.832699 4.283969 5.547379 5.548971 14 C 2.848799 3.327509 3.765287 3.956310 3.493603 15 C 3.205978 2.789979 2.717294 3.491545 3.957122 16 H 4.508648 3.809742 5.192624 6.498362 6.500289 17 H 3.508537 4.335545 4.479406 4.092544 3.172802 18 H 4.060978 3.525590 2.628801 3.168785 4.091905 19 H 3.097066 2.352376 4.368515 5.838764 5.839877 20 O 3.083601 3.422483 4.621574 5.233464 4.657304 21 O 3.616795 2.505553 3.182751 4.654753 5.234170 22 H 2.183182 1.748767 2.574076 3.844540 4.523654 23 H 1.098892 2.909201 4.218286 4.524246 3.844921 11 12 13 14 15 11 H 0.000000 12 H 2.487482 0.000000 13 C 4.287689 2.834756 0.000000 14 C 2.720845 2.790937 2.263317 0.000000 15 C 3.767529 3.328302 2.263132 1.389248 0.000000 16 H 5.196991 3.811983 1.098037 3.064725 3.064499 17 H 2.633405 3.526555 3.208760 1.077297 2.212862 18 H 4.480552 4.335787 3.208924 2.212633 1.077266 19 H 4.371210 2.354221 1.098646 2.943591 2.943542 20 O 3.187618 2.507705 1.424465 1.392897 2.264773 21 O 4.624250 3.423755 1.424429 2.265077 1.392903 22 H 4.218040 2.909441 4.435092 4.284583 3.896158 23 H 2.574147 1.748768 4.436389 3.897780 4.284967 16 17 18 19 20 16 H 0.000000 17 H 3.848851 0.000000 18 H 3.849153 2.689020 0.000000 19 H 1.800111 3.938386 3.938574 0.000000 20 O 2.072138 2.081826 3.241639 2.073740 0.000000 21 O 2.072111 3.241861 2.082282 2.073777 2.296002 22 H 5.475554 5.091597 4.446107 3.939713 4.671443 23 H 5.477068 4.448736 5.090949 3.940627 4.072989 21 22 23 21 O 0.000000 22 H 4.070420 0.000000 23 H 4.671503 2.283920 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 -0.791561 0.777831 1.417186 2 6 0 -1.192513 1.364524 0.079053 3 6 0 -2.108974 0.705417 -0.726202 4 6 0 -2.110583 -0.702308 -0.727032 5 6 0 -1.195621 -1.364475 0.077374 6 6 0 -0.793035 -0.780345 1.416160 7 1 0 0.182209 1.181130 1.716091 8 1 0 -1.086109 2.444644 -0.010742 9 1 0 -2.648077 1.247032 -1.501067 10 1 0 -2.650964 -1.241744 -1.502527 11 1 0 -1.091365 -2.444686 -0.013926 12 1 0 0.180107 -1.185834 1.714142 13 6 0 2.405120 -0.000796 0.417668 14 6 0 0.758365 -0.694155 -0.971597 15 6 0 0.758438 0.695092 -0.970116 16 1 0 3.488125 -0.000462 0.236601 17 1 0 0.506815 -1.343322 -1.793713 18 1 0 0.505897 1.345697 -1.790749 19 1 0 2.203557 -0.002135 1.497665 20 8 0 1.815558 -1.148180 -0.186507 21 8 0 1.815303 1.147820 -0.183827 22 1 0 -1.506532 1.140882 2.168551 23 1 0 -1.508367 -1.143037 2.167371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102587 1.0127208 0.9486050 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 650.5308697378 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001288 -0.000027 -0.000317 Ang= 0.15 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) = -500.488668644 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 -0.000006803 -0.000001209 0.000017120 2 6 0.000004118 -0.000005272 0.000002808 3 6 -0.000044303 -0.000000990 0.000012647 4 6 0.000042484 0.000004392 -0.000021035 5 6 0.000020061 0.000009013 -0.000002130 6 6 0.000011213 0.000003268 -0.000025344 7 1 -0.000005042 0.000000357 0.000003019 8 1 -0.000002278 0.000012718 0.000006444 9 1 -0.000002775 -0.000001447 0.000001446 10 1 0.000002826 -0.000002000 -0.000001184 11 1 0.000007554 -0.000002388 -0.000008281 12 1 0.000009043 -0.000002523 -0.000000357 13 6 -0.000013909 -0.000036496 0.000024675 14 6 0.000074949 0.000021816 0.000023404 15 6 -0.000106647 0.000005348 -0.000009351 16 1 0.000005758 -0.000003558 0.000008393 17 1 -0.000067126 0.000008279 0.000020027 18 1 0.000063932 0.000017150 -0.000011575 19 1 0.000003645 0.000007458 0.000000880 20 8 0.000012006 -0.000006015 0.000026164 21 8 -0.000013545 -0.000027408 -0.000068916 22 1 0.000001448 -0.000000437 0.000001745 23 1 0.000003390 -0.000000054 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106647 RMS 0.000024977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037601 RMS 0.000010614 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03067 0.00095 0.00235 0.00456 0.00592 Eigenvalues --- 0.00724 0.01113 0.01180 0.01226 0.01302 Eigenvalues --- 0.01525 0.01969 0.02110 0.02604 0.03044 Eigenvalues --- 0.03192 0.03600 0.03873 0.03990 0.04179 Eigenvalues --- 0.05230 0.05609 0.05881 0.06336 0.07024 Eigenvalues --- 0.07368 0.07909 0.08016 0.09016 0.09274 Eigenvalues --- 0.09779 0.10090 0.10422 0.11131 0.11739 Eigenvalues --- 0.11775 0.12325 0.14959 0.17459 0.18674 Eigenvalues --- 0.23554 0.25040 0.25846 0.26281 0.28408 Eigenvalues --- 0.28869 0.29821 0.30317 0.30453 0.31370 Eigenvalues --- 0.31780 0.32381 0.32566 0.33574 0.34340 Eigenvalues --- 0.35027 0.35455 0.36153 0.36209 0.37509 Eigenvalues --- 0.42987 0.45447 0.46544 Eigenvectors required to have negative eigenvalues: R15 R7 D78 D80 D76 1 0.50958 0.45475 -0.22661 0.20672 -0.19237 D84 D89 D74 R16 R8 1 0.19215 -0.17151 0.16173 0.15500 0.14628 RFO step: Lambda0=5.544646608D-09 Lambda=-6.83009543D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098664 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86315 0.00001 0.00000 -0.00003 -0.00003 2.86313 R2 2.94453 0.00000 0.00000 -0.00001 -0.00001 2.94452 R3 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R4 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R5 2.62036 0.00002 0.00000 -0.00008 -0.00008 2.62028 R6 2.05802 0.00001 0.00000 0.00001 0.00001 2.05803 R7 4.37303 0.00000 0.00000 0.00327 0.00327 4.37630 R8 4.77361 0.00001 0.00000 0.00376 0.00376 4.77737 R9 2.66022 0.00000 0.00000 0.00004 0.00004 2.66025 R10 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R11 2.62032 -0.00001 0.00000 0.00003 0.00003 2.62035 R12 2.05659 0.00000 0.00000 0.00000 0.00000 2.05658 R13 2.86319 -0.00001 0.00000 0.00001 0.00001 2.86320 R14 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R15 4.37819 -0.00003 0.00000 -0.00288 -0.00288 4.37530 R16 4.78056 -0.00004 0.00000 -0.00389 -0.00389 4.77667 R17 2.07028 0.00001 0.00000 0.00000 0.00000 2.07029 R18 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R19 4.96771 0.00001 0.00000 0.00502 0.00502 4.97274 R20 2.07499 0.00000 0.00000 -0.00005 -0.00005 2.07493 R21 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R22 2.69185 -0.00002 0.00000 -0.00018 -0.00018 2.69167 R23 2.69178 0.00003 0.00000 0.00014 0.00014 2.69192 R24 2.62530 -0.00001 0.00000 -0.00003 -0.00003 2.62527 R25 2.03580 0.00001 0.00000 0.00000 0.00000 2.03580 R26 2.63219 0.00002 0.00000 0.00010 0.00010 2.63229 R27 2.03574 0.00000 0.00000 -0.00002 -0.00002 2.03572 R28 2.63220 -0.00003 0.00000 -0.00008 -0.00008 2.63212 A1 1.96752 0.00000 0.00000 -0.00002 -0.00002 1.96749 A2 1.91096 0.00000 0.00000 -0.00013 -0.00013 1.91082 A3 1.87944 0.00000 0.00000 0.00022 0.00022 1.87966 A4 1.94889 0.00000 0.00000 0.00007 0.00007 1.94896 A5 1.90733 0.00000 0.00000 0.00000 0.00000 1.90733 A6 1.84433 0.00000 0.00000 -0.00013 -0.00013 1.84420 A7 2.09871 0.00000 0.00000 0.00031 0.00031 2.09902 A8 2.01641 0.00000 0.00000 0.00000 0.00000 2.01642 A9 1.63614 0.00000 0.00000 -0.00080 -0.00080 1.63534 A10 2.06340 -0.00001 0.00000 -0.00120 -0.00120 2.06220 A11 2.08073 0.00001 0.00000 0.00004 0.00004 2.08077 A12 1.72785 0.00000 0.00000 -0.00073 -0.00073 1.72712 A13 1.58177 0.00001 0.00000 -0.00036 -0.00036 1.58141 A14 1.73874 0.00000 0.00000 0.00074 0.00074 1.73948 A15 2.06738 -0.00001 0.00000 0.00011 0.00011 2.06749 A16 2.09938 0.00001 0.00000 -0.00005 -0.00005 2.09934 A17 2.09057 0.00000 0.00000 -0.00002 -0.00002 2.09055 A18 2.06740 0.00001 0.00000 -0.00007 -0.00007 2.06733 A19 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A20 2.09939 -0.00001 0.00000 0.00003 0.00003 2.09942 A21 2.09882 0.00000 0.00000 -0.00026 -0.00026 2.09856 A22 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A23 1.72712 0.00000 0.00000 0.00042 0.00042 1.72754 A24 1.58178 -0.00001 0.00000 0.00012 0.00012 1.58190 A25 2.01644 0.00000 0.00000 -0.00002 -0.00002 2.01641 A26 1.63526 0.00000 0.00000 0.00089 0.00089 1.63616 A27 2.06179 0.00000 0.00000 0.00129 0.00129 2.06308 A28 1.73988 -0.00001 0.00000 -0.00068 -0.00068 1.73920 A29 1.45239 0.00000 0.00000 -0.00080 -0.00080 1.45159 A30 1.96748 0.00000 0.00000 0.00006 0.00006 1.96755 A31 1.94884 0.00000 0.00000 0.00002 0.00002 1.94887 A32 1.90733 0.00000 0.00000 -0.00005 -0.00005 1.90728 A33 1.91098 0.00000 0.00000 0.00015 0.00015 1.91113 A34 1.87951 0.00000 0.00000 -0.00023 -0.00023 1.87928 A35 1.84432 0.00000 0.00000 0.00003 0.00003 1.84435 A36 1.92096 -0.00001 0.00000 -0.00008 -0.00008 1.92089 A37 1.91614 0.00000 0.00000 0.00007 0.00007 1.91621 A38 1.91615 0.00001 0.00000 -0.00003 -0.00003 1.91611 A39 1.91774 0.00002 0.00000 0.00020 0.00020 1.91794 A40 1.91784 0.00000 0.00000 -0.00001 -0.00001 1.91783 A41 1.87448 -0.00001 0.00000 -0.00014 -0.00014 1.87434 A42 1.86386 0.00001 0.00000 0.00036 0.00036 1.86422 A43 1.86567 -0.00002 0.00000 -0.00018 -0.00018 1.86549 A44 2.21857 -0.00003 0.00000 -0.00016 -0.00016 2.21841 A45 1.90214 0.00002 0.00000 0.00017 0.00017 1.90231 A46 1.99428 0.00002 0.00000 0.00028 0.00028 1.99456 A47 1.86473 0.00000 0.00000 -0.00036 -0.00036 1.86437 A48 1.86473 0.00001 0.00000 0.00053 0.00053 1.86526 A49 2.21820 0.00003 0.00000 0.00043 0.00043 2.21863 A50 1.90251 -0.00002 0.00000 -0.00027 -0.00027 1.90225 A51 1.99500 -0.00001 0.00000 -0.00049 -0.00049 1.99451 A52 1.44913 0.00000 0.00000 -0.00016 -0.00016 1.44896 A53 1.86569 -0.00001 0.00000 -0.00021 -0.00021 1.86548 A54 1.86550 0.00002 0.00000 0.00002 0.00002 1.86552 D1 0.56959 0.00000 0.00000 -0.00171 -0.00171 0.56787 D2 -3.01205 0.00001 0.00000 -0.00086 -0.00086 -3.01291 D3 -1.22262 0.00001 0.00000 -0.00043 -0.00043 -1.22305 D4 -1.33477 0.00000 0.00000 -0.00048 -0.00048 -1.33525 D5 2.75033 0.00000 0.00000 -0.00174 -0.00174 2.74859 D6 -0.83131 0.00000 0.00000 -0.00088 -0.00088 -0.83219 D7 0.95812 0.00001 0.00000 -0.00045 -0.00045 0.95767 D8 0.84598 0.00000 0.00000 -0.00051 -0.00051 0.84547 D9 -1.53564 0.00000 0.00000 -0.00184 -0.00184 -1.53749 D10 1.16590 0.00000 0.00000 -0.00099 -0.00099 1.16491 D11 2.95534 0.00000 0.00000 -0.00056 -0.00056 2.95478 D12 2.84319 -0.00001 0.00000 -0.00061 -0.00061 2.84258 D13 -0.00038 0.00000 0.00000 0.00201 0.00201 0.00162 D14 2.15950 0.00000 0.00000 0.00227 0.00227 2.16177 D15 -2.08963 0.00000 0.00000 0.00229 0.00229 -2.08734 D16 -2.16029 0.00000 0.00000 0.00215 0.00215 -2.15815 D17 -0.00041 0.00000 0.00000 0.00241 0.00241 0.00200 D18 2.03365 0.00000 0.00000 0.00243 0.00243 2.03608 D19 2.08880 0.00000 0.00000 0.00227 0.00227 2.09107 D20 -2.03450 0.00000 0.00000 0.00253 0.00253 -2.03197 D21 -0.00044 0.00000 0.00000 0.00255 0.00255 0.00211 D22 -0.60107 0.00000 0.00000 0.00060 0.00060 -0.60047 D23 2.78330 0.00000 0.00000 0.00043 0.00043 2.78374 D24 2.99658 0.00000 0.00000 -0.00027 -0.00027 2.99630 D25 0.09777 0.00000 0.00000 -0.00044 -0.00044 0.09733 D26 1.13941 -0.00001 0.00000 -0.00071 -0.00071 1.13869 D27 -1.75940 0.00000 0.00000 -0.00088 -0.00088 -1.76028 D28 1.55675 -0.00001 0.00000 -0.00100 -0.00100 1.55575 D29 -1.34206 0.00000 0.00000 -0.00117 -0.00117 -1.34323 D30 1.13266 -0.00001 0.00000 -0.00009 -0.00009 1.13257 D31 -0.90170 0.00001 0.00000 0.00014 0.00014 -0.90156 D32 -0.98670 -0.00001 0.00000 -0.00010 -0.00010 -0.98680 D33 -3.02106 0.00001 0.00000 0.00012 0.00012 -3.02094 D34 -3.11386 -0.00001 0.00000 -0.00014 -0.00014 -3.11401 D35 1.13496 0.00001 0.00000 0.00008 0.00008 1.13504 D36 -0.00005 0.00001 0.00000 0.00003 0.00003 -0.00001 D37 -2.90011 0.00000 0.00000 0.00020 0.00020 -2.89991 D38 2.90002 0.00000 0.00000 0.00020 0.00020 2.90022 D39 -0.00004 0.00000 0.00000 0.00036 0.00036 0.00032 D40 0.60095 -0.00001 0.00000 0.00036 0.00035 0.60131 D41 -2.99616 0.00000 0.00000 -0.00035 -0.00035 -2.99652 D42 -1.13807 -0.00001 0.00000 -0.00090 -0.00090 -1.13896 D43 -1.55495 -0.00001 0.00000 -0.00120 -0.00120 -1.55615 D44 -2.78344 0.00000 0.00000 0.00018 0.00018 -2.78325 D45 -0.09737 0.00001 0.00000 -0.00053 -0.00053 -0.09789 D46 1.76073 0.00000 0.00000 -0.00107 -0.00107 1.75966 D47 1.34384 0.00000 0.00000 -0.00137 -0.00137 1.34247 D48 -0.56900 0.00001 0.00000 -0.00148 -0.00148 -0.57048 D49 -2.74968 0.00000 0.00000 -0.00167 -0.00167 -2.75135 D50 1.53625 0.00001 0.00000 -0.00166 -0.00166 1.53460 D51 3.01211 0.00000 0.00000 -0.00080 -0.00080 3.01130 D52 0.83143 0.00000 0.00000 -0.00099 -0.00099 0.83043 D53 -1.16583 0.00000 0.00000 -0.00098 -0.00098 -1.16681 D54 1.22183 0.00001 0.00000 -0.00049 -0.00049 1.22135 D55 -0.95885 0.00000 0.00000 -0.00068 -0.00068 -0.95953 D56 -2.95610 0.00000 0.00000 -0.00066 -0.00066 -2.95676 D57 1.33416 0.00000 0.00000 -0.00048 -0.00048 1.33368 D58 -0.84652 0.00000 0.00000 -0.00067 -0.00067 -0.84719 D59 -2.84377 0.00000 0.00000 -0.00066 -0.00066 -2.84443 D60 0.98623 -0.00001 0.00000 0.00000 0.00000 0.98623 D61 3.02019 0.00001 0.00000 0.00029 0.00029 3.02048 D62 -1.13292 -0.00001 0.00000 -0.00001 -0.00001 -1.13292 D63 0.90104 0.00001 0.00000 0.00028 0.00028 0.90133 D64 3.11360 -0.00001 0.00000 -0.00007 -0.00007 3.11353 D65 -1.13562 0.00001 0.00000 0.00022 0.00022 -1.13541 D66 0.77697 -0.00002 0.00000 -0.00056 -0.00056 0.77642 D67 -2.23806 0.00000 0.00000 -0.00207 -0.00207 -2.24013 D68 1.93010 0.00000 0.00000 -0.00214 -0.00214 1.92795 D69 -0.15545 0.00000 0.00000 -0.00216 -0.00216 -0.15761 D70 2.23785 0.00001 0.00000 0.00243 0.00243 2.24028 D71 -1.93024 0.00000 0.00000 0.00231 0.00231 -1.92794 D72 0.15524 0.00001 0.00000 0.00245 0.00245 0.15770 D73 0.00014 0.00001 0.00000 0.00022 0.00022 0.00036 D74 -1.76543 -0.00002 0.00000 -0.00026 -0.00026 -1.76569 D75 2.00927 0.00000 0.00000 0.00051 0.00051 2.00978 D76 1.76678 -0.00001 0.00000 -0.00047 -0.00047 1.76631 D77 0.00121 -0.00003 0.00000 -0.00095 -0.00095 0.00026 D78 -2.50728 -0.00001 0.00000 -0.00018 -0.00018 -2.50746 D79 -2.00943 0.00002 0.00000 0.00015 0.00015 -2.00928 D80 2.50818 0.00000 0.00000 -0.00033 -0.00033 2.50786 D81 -0.00031 0.00002 0.00000 0.00045 0.00045 0.00014 D82 -1.91113 -0.00001 0.00000 0.00067 0.00067 -1.91046 D83 0.09727 -0.00001 0.00000 0.00109 0.00109 0.09836 D84 2.69367 0.00000 0.00000 0.00145 0.00145 2.69513 D85 2.24122 0.00001 0.00000 -0.00049 -0.00049 2.24073 D86 -1.56123 -0.00001 0.00000 -0.00121 -0.00121 -1.56244 D87 1.91234 -0.00003 0.00000 -0.00207 -0.00207 1.91027 D88 -0.09678 -0.00002 0.00000 -0.00179 -0.00179 -0.09857 D89 -2.69406 -0.00002 0.00000 -0.00149 -0.00149 -2.69555 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005061 0.001800 NO RMS Displacement 0.000987 0.001200 YES Predicted change in Energy=-3.387420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719146 0.769022 1.448994 2 6 0 -1.171218 1.366470 0.132097 3 6 0 -2.118857 0.714650 -0.642335 4 6 0 -2.122649 -0.693041 -0.653954 5 6 0 -1.178454 -1.362479 0.109646 6 6 0 -0.724503 -0.789090 1.436599 7 1 0 0.266675 1.168045 1.711976 8 1 0 -1.066569 2.447098 0.046377 9 1 0 -2.686631 1.262906 -1.391632 10 1 0 -2.693094 -1.225777 -1.412359 11 1 0 -1.079601 -2.442126 0.006379 12 1 0 0.258052 -1.198937 1.695126 13 6 0 2.433795 -0.009448 0.322274 14 6 0 0.733955 -0.688991 -1.008285 15 6 0 0.737611 0.700193 -0.997311 16 1 0 3.509446 -0.010544 0.101831 17 1 0 0.448721 -1.331736 -1.824428 18 1 0 0.455644 1.357402 -1.802948 19 1 0 2.271825 -0.017467 1.408904 20 8 0 1.819437 -1.151090 -0.267679 21 8 0 1.825536 1.144697 -0.249723 22 1 0 -1.402771 1.128034 2.230862 23 1 0 -1.412274 -1.155725 2.211261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515101 0.000000 3 C 2.517103 1.386591 0.000000 4 C 2.920589 2.400975 1.407745 0.000000 5 C 2.558929 2.729051 2.400896 1.386627 0.000000 6 C 1.558171 2.558851 2.920176 2.516833 1.515141 7 H 1.095546 2.145442 3.382175 3.843193 3.325570 8 H 2.214492 1.089062 2.140797 3.386184 3.811745 9 H 3.490570 2.151500 1.088300 2.165174 3.379509 10 H 4.007871 3.379525 2.165165 1.088298 2.151585 11 H 3.538720 3.811771 3.386166 2.140861 1.089070 12 H 2.210964 3.326737 3.843857 3.382580 2.145704 13 C 3.437521 3.863344 4.709716 4.709724 3.863192 14 C 3.205546 3.025735 3.200416 2.878498 2.315311 15 C 2.848032 2.315840 2.878477 3.200013 3.025108 16 H 4.505947 4.879108 5.723416 5.723417 4.878955 17 H 4.061082 3.705739 3.489627 2.896530 2.527704 18 H 3.507342 2.528075 2.896241 3.488854 3.704868 19 H 3.092908 3.924291 4.901190 4.901345 3.924482 20 O 3.616379 3.929624 4.373959 3.987362 3.028929 21 O 3.082561 3.029110 3.987145 4.373655 3.929255 22 H 1.098886 2.124919 2.989804 3.486647 3.279106 23 H 2.183147 3.277575 3.484334 2.988004 2.124666 6 7 8 9 10 6 C 0.000000 7 H 2.211028 0.000000 8 H 3.538734 2.487515 0.000000 9 H 4.007434 4.285253 2.468761 0.000000 10 H 3.490359 4.924640 4.273582 2.488778 0.000000 11 H 2.214532 4.213651 4.889405 4.273669 2.468944 12 H 1.095548 2.367058 4.215040 4.925435 4.285609 13 C 3.438663 2.830931 4.285240 5.547532 5.547377 14 C 2.848609 3.326673 3.766862 3.956926 3.492288 15 C 3.206191 2.789427 2.719564 3.492502 3.956180 16 H 4.507113 3.807520 5.194515 6.499498 6.499312 17 H 3.507879 4.334536 4.480580 4.092665 3.170493 18 H 4.061384 3.525089 2.631458 3.170489 4.091445 19 H 3.094212 2.349025 4.367543 5.836835 5.836947 20 O 3.083381 3.421767 4.623269 5.234052 4.656050 21 O 3.617446 2.505765 3.185623 4.655919 5.233439 22 H 2.183178 1.748683 2.573895 3.845641 4.525308 23 H 1.098887 2.909994 4.217413 4.522677 3.843960 11 12 13 14 15 11 H 0.000000 12 H 2.487308 0.000000 13 C 4.285051 2.834337 0.000000 14 C 2.718825 2.791945 2.263100 0.000000 15 C 3.766142 3.329548 2.263169 1.389233 0.000000 16 H 5.194329 3.810831 1.098008 3.065289 3.065343 17 H 2.630701 3.527216 3.208939 1.077297 2.212762 18 H 4.479627 4.337099 3.209038 2.212842 1.077255 19 H 4.367848 2.352249 1.098665 2.942582 2.942571 20 O 3.185326 2.508548 1.424368 1.392948 2.264941 21 O 4.622847 3.425210 1.424503 2.264813 1.392858 22 H 4.218864 2.908632 4.433487 4.284770 3.896843 23 H 2.574297 1.748786 4.435591 3.897386 4.285018 16 17 18 19 20 16 H 0.000000 17 H 3.850203 0.000000 18 H 3.850346 2.689233 0.000000 19 H 1.800055 3.937696 3.937610 0.000000 20 O 2.072079 2.082058 3.241838 2.073810 0.000000 21 O 2.072130 3.241611 2.081911 2.073847 2.295865 22 H 5.473483 5.091549 4.447240 3.935790 4.671160 23 H 5.475807 4.447591 5.091051 3.938527 4.072975 21 22 23 21 O 0.000000 22 H 4.071308 0.000000 23 H 4.672452 2.283864 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 -0.791648 0.779025 1.416638 2 6 0 -1.194117 1.364601 0.078487 3 6 0 -2.109660 0.703980 -0.726495 4 6 0 -2.109608 -0.703765 -0.726760 5 6 0 -1.193904 -1.364450 0.078048 6 6 0 -0.792767 -0.779145 1.416764 7 1 0 0.182351 1.182839 1.714097 8 1 0 -1.088850 2.444784 -0.011960 9 1 0 -2.649481 1.244628 -1.501537 10 1 0 -2.649141 -1.244149 -1.502183 11 1 0 -1.088545 -2.444621 -0.012522 12 1 0 0.180090 -1.184217 1.716249 13 6 0 2.404206 0.000084 0.418481 14 6 0 0.758503 -0.694792 -0.970917 15 6 0 0.758385 0.694440 -0.971150 16 1 0 3.487547 0.000140 0.239613 17 1 0 0.506456 -1.344871 -1.792159 18 1 0 0.506064 1.344361 -1.792378 19 1 0 2.200536 0.000386 1.498103 20 8 0 1.815774 -1.147946 -0.185339 21 8 0 1.815643 1.147919 -0.185901 22 1 0 -1.505735 1.142467 2.168662 23 1 0 -1.508970 -1.141394 2.167351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100735 1.0127873 0.9487174 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 650.5383654419 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000450 0.000027 -0.000170 Ang= 0.06 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) = -500.488668918 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 -0.000001302 0.000005233 0.000005034 2 6 0.000009574 -0.000011686 -0.000008463 3 6 -0.000022905 -0.000003622 0.000015531 4 6 0.000018183 -0.000002929 -0.000011230 5 6 -0.000007797 0.000000933 -0.000000276 6 6 0.000000825 0.000000903 -0.000004528 7 1 -0.000003486 0.000002567 0.000008174 8 1 0.000006805 0.000005672 -0.000003832 9 1 0.000001330 -0.000000481 -0.000001051 10 1 -0.000002360 -0.000000880 0.000002244 11 1 0.000000604 -0.000000099 -0.000002958 12 1 0.000003131 0.000001164 -0.000007255 13 6 -0.000000404 0.000037768 0.000001883 14 6 -0.000039575 -0.000012535 0.000009945 15 6 0.000035186 -0.000015618 0.000004992 16 1 -0.000000283 0.000000744 -0.000001722 17 1 0.000006052 0.000002350 0.000015502 18 1 -0.000010739 -0.000000006 -0.000011021 19 1 -0.000002479 -0.000004933 -0.000002037 20 8 -0.000023727 -0.000002141 -0.000034691 21 8 0.000034178 0.000000015 0.000024738 22 1 -0.000007724 -0.000001589 -0.000004828 23 1 0.000006912 -0.000000829 0.000005847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039575 RMS 0.000012617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028476 RMS 0.000005448 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03067 0.00127 0.00225 0.00435 0.00617 Eigenvalues --- 0.00713 0.01119 0.01179 0.01226 0.01306 Eigenvalues --- 0.01514 0.01966 0.02104 0.02612 0.03042 Eigenvalues --- 0.03190 0.03599 0.03869 0.03985 0.04179 Eigenvalues --- 0.05218 0.05606 0.05881 0.06340 0.07024 Eigenvalues --- 0.07368 0.07909 0.08016 0.09017 0.09274 Eigenvalues --- 0.09791 0.10088 0.10422 0.11134 0.11739 Eigenvalues --- 0.11776 0.12329 0.14959 0.17459 0.18673 Eigenvalues --- 0.23552 0.25041 0.25845 0.26281 0.28407 Eigenvalues --- 0.28868 0.29825 0.30358 0.30455 0.31370 Eigenvalues --- 0.31780 0.32381 0.32566 0.33574 0.34341 Eigenvalues --- 0.35028 0.35456 0.36153 0.36209 0.37507 Eigenvalues --- 0.42980 0.45447 0.46541 Eigenvectors required to have negative eigenvalues: R15 R7 D78 D80 D76 1 0.51149 0.45278 -0.22693 0.20672 -0.19275 D84 D89 D74 R16 A52 1 0.19169 -0.17052 0.16159 0.15667 0.14558 RFO step: Lambda0=5.374612300D-10 Lambda=-1.03774888D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030754 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86313 0.00000 0.00000 0.00002 0.00002 2.86315 R2 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R3 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R5 2.62028 0.00001 0.00000 0.00001 0.00001 2.62028 R6 2.05803 0.00001 0.00000 0.00001 0.00001 2.05804 R7 4.37630 0.00000 0.00000 -0.00008 -0.00008 4.37622 R8 4.77737 0.00000 0.00000 -0.00026 -0.00026 4.77711 R9 2.66025 0.00000 0.00000 0.00001 0.00001 2.66026 R10 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R11 2.62035 -0.00001 0.00000 -0.00002 -0.00002 2.62032 R12 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R13 2.86320 0.00000 0.00000 -0.00002 -0.00002 2.86318 R14 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R15 4.37530 0.00000 0.00000 0.00024 0.00024 4.37555 R16 4.77667 -0.00001 0.00000 0.00024 0.00024 4.77690 R17 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 4.97274 0.00000 0.00000 -0.00045 -0.00045 4.97229 R20 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07492 R21 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R22 2.69167 0.00002 0.00000 0.00012 0.00012 2.69179 R23 2.69192 -0.00002 0.00000 -0.00012 -0.00012 2.69180 R24 2.62527 0.00000 0.00000 -0.00001 -0.00001 2.62526 R25 2.03580 -0.00001 0.00000 -0.00003 -0.00003 2.03577 R26 2.63229 -0.00003 0.00000 -0.00006 -0.00006 2.63223 R27 2.03572 0.00001 0.00000 0.00002 0.00002 2.03574 R28 2.63212 0.00003 0.00000 0.00005 0.00005 2.63218 A1 1.96749 0.00000 0.00000 0.00001 0.00001 1.96750 A2 1.91082 0.00000 0.00000 0.00011 0.00011 1.91093 A3 1.87966 0.00000 0.00000 -0.00012 -0.00012 1.87954 A4 1.94896 0.00000 0.00000 -0.00002 -0.00002 1.94894 A5 1.90733 0.00000 0.00000 -0.00003 -0.00003 1.90730 A6 1.84420 0.00000 0.00000 0.00005 0.00005 1.84425 A7 2.09902 0.00000 0.00000 -0.00014 -0.00014 2.09888 A8 2.01642 0.00000 0.00000 0.00000 0.00000 2.01642 A9 1.63534 0.00000 0.00000 0.00021 0.00021 1.63555 A10 2.06220 0.00000 0.00000 0.00024 0.00024 2.06244 A11 2.08077 0.00000 0.00000 0.00002 0.00002 2.08080 A12 1.72712 0.00000 0.00000 0.00014 0.00014 1.72726 A13 1.58141 0.00000 0.00000 0.00014 0.00014 1.58155 A14 1.73948 0.00000 0.00000 -0.00009 -0.00009 1.73939 A15 2.06749 0.00000 0.00000 -0.00004 -0.00004 2.06745 A16 2.09934 0.00000 0.00000 0.00002 0.00002 2.09935 A17 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09054 A18 2.06733 0.00000 0.00000 0.00004 0.00004 2.06737 A19 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A20 2.09942 0.00000 0.00000 -0.00002 -0.00002 2.09941 A21 2.09856 0.00000 0.00000 0.00011 0.00011 2.09867 A22 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A23 1.72754 0.00000 0.00000 -0.00011 -0.00011 1.72744 A24 1.58190 0.00000 0.00000 -0.00014 -0.00014 1.58177 A25 2.01641 0.00000 0.00000 0.00002 0.00002 2.01643 A26 1.63616 0.00000 0.00000 -0.00020 -0.00020 1.63596 A27 2.06308 0.00000 0.00000 -0.00022 -0.00022 2.06287 A28 1.73920 0.00000 0.00000 0.00001 0.00001 1.73921 A29 1.45159 0.00000 0.00000 0.00006 0.00006 1.45165 A30 1.96755 0.00000 0.00000 -0.00001 -0.00001 1.96753 A31 1.94887 0.00000 0.00000 0.00004 0.00004 1.94890 A32 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90728 A33 1.91113 0.00000 0.00000 -0.00009 -0.00009 1.91105 A34 1.87928 0.00000 0.00000 0.00012 0.00012 1.87939 A35 1.84435 0.00000 0.00000 -0.00005 -0.00005 1.84430 A36 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A37 1.91621 0.00000 0.00000 -0.00005 -0.00005 1.91615 A38 1.91611 0.00000 0.00000 0.00004 0.00004 1.91615 A39 1.91794 -0.00001 0.00000 -0.00005 -0.00005 1.91789 A40 1.91783 0.00001 0.00000 0.00005 0.00005 1.91787 A41 1.87434 0.00000 0.00000 -0.00001 -0.00001 1.87433 A42 1.86422 0.00001 0.00000 0.00010 0.00010 1.86433 A43 1.86549 0.00000 0.00000 0.00012 0.00012 1.86561 A44 2.21841 0.00001 0.00000 0.00003 0.00003 2.21844 A45 1.90231 -0.00001 0.00000 -0.00007 -0.00007 1.90224 A46 1.99456 0.00000 0.00000 -0.00010 -0.00010 1.99446 A47 1.86437 -0.00001 0.00000 -0.00011 -0.00011 1.86426 A48 1.86526 0.00000 0.00000 0.00009 0.00009 1.86535 A49 2.21863 -0.00001 0.00000 -0.00008 -0.00008 2.21855 A50 1.90225 0.00001 0.00000 0.00007 0.00007 1.90232 A51 1.99451 0.00000 0.00000 0.00009 0.00009 1.99460 A52 1.44896 0.00000 0.00000 0.00009 0.00009 1.44906 A53 1.86548 0.00001 0.00000 -0.00001 -0.00001 1.86547 A54 1.86552 -0.00001 0.00000 -0.00007 -0.00007 1.86545 D1 0.56787 0.00000 0.00000 0.00071 0.00071 0.56858 D2 -3.01291 0.00000 0.00000 0.00044 0.00044 -3.01248 D3 -1.22305 0.00000 0.00000 0.00044 0.00044 -1.22261 D4 -1.33525 0.00000 0.00000 0.00043 0.00043 -1.33482 D5 2.74859 0.00000 0.00000 0.00077 0.00077 2.74937 D6 -0.83219 0.00000 0.00000 0.00050 0.00050 -0.83169 D7 0.95767 0.00000 0.00000 0.00051 0.00051 0.95818 D8 0.84547 0.00000 0.00000 0.00049 0.00049 0.84596 D9 -1.53749 0.00000 0.00000 0.00082 0.00082 -1.53667 D10 1.16491 0.00000 0.00000 0.00055 0.00055 1.16546 D11 2.95478 0.00000 0.00000 0.00055 0.00055 2.95533 D12 2.84258 0.00000 0.00000 0.00054 0.00054 2.84311 D13 0.00162 0.00000 0.00000 -0.00085 -0.00085 0.00078 D14 2.16177 0.00000 0.00000 -0.00094 -0.00094 2.16083 D15 -2.08734 -0.00001 0.00000 -0.00098 -0.00098 -2.08832 D16 -2.15815 0.00000 0.00000 -0.00098 -0.00098 -2.15913 D17 0.00200 0.00000 0.00000 -0.00107 -0.00107 0.00093 D18 2.03608 0.00000 0.00000 -0.00112 -0.00112 2.03496 D19 2.09107 0.00000 0.00000 -0.00101 -0.00101 2.09006 D20 -2.03197 0.00000 0.00000 -0.00111 -0.00111 -2.03307 D21 0.00211 -0.00001 0.00000 -0.00115 -0.00115 0.00096 D22 -0.60047 -0.00001 0.00000 -0.00027 -0.00027 -0.60074 D23 2.78374 0.00000 0.00000 -0.00014 -0.00014 2.78360 D24 2.99630 0.00000 0.00000 0.00002 0.00002 2.99632 D25 0.09733 0.00000 0.00000 0.00015 0.00015 0.09748 D26 1.13869 0.00000 0.00000 0.00003 0.00003 1.13873 D27 -1.76028 0.00000 0.00000 0.00017 0.00017 -1.76012 D28 1.55575 0.00000 0.00000 0.00007 0.00007 1.55582 D29 -1.34323 0.00000 0.00000 0.00020 0.00020 -1.34303 D30 1.13257 0.00001 0.00000 0.00013 0.00013 1.13270 D31 -0.90156 0.00000 0.00000 0.00005 0.00005 -0.90151 D32 -0.98680 0.00001 0.00000 0.00020 0.00020 -0.98660 D33 -3.02094 0.00000 0.00000 0.00012 0.00012 -3.02081 D34 -3.11401 0.00001 0.00000 0.00016 0.00016 -3.11385 D35 1.13504 0.00000 0.00000 0.00009 0.00009 1.13513 D36 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D37 -2.89991 0.00000 0.00000 -0.00004 -0.00004 -2.89995 D38 2.90022 0.00000 0.00000 -0.00009 -0.00009 2.90013 D39 0.00032 0.00000 0.00000 -0.00017 -0.00017 0.00015 D40 0.60131 0.00000 0.00000 -0.00022 -0.00022 0.60109 D41 -2.99652 0.00000 0.00000 0.00010 0.00010 -2.99641 D42 -1.13896 0.00000 0.00000 0.00005 0.00005 -1.13892 D43 -1.55615 0.00000 0.00000 0.00009 0.00009 -1.55606 D44 -2.78325 0.00000 0.00000 -0.00013 -0.00013 -2.78338 D45 -0.09789 0.00000 0.00000 0.00019 0.00019 -0.09770 D46 1.75966 0.00000 0.00000 0.00014 0.00014 1.75980 D47 1.34247 0.00000 0.00000 0.00018 0.00018 1.34265 D48 -0.57048 0.00000 0.00000 0.00067 0.00067 -0.56981 D49 -2.75135 0.00000 0.00000 0.00069 0.00069 -2.75066 D50 1.53460 0.00000 0.00000 0.00073 0.00073 1.53533 D51 3.01130 0.00000 0.00000 0.00036 0.00036 3.01166 D52 0.83043 0.00000 0.00000 0.00038 0.00038 0.83082 D53 -1.16681 0.00000 0.00000 0.00042 0.00042 -1.16638 D54 1.22135 0.00000 0.00000 0.00044 0.00044 1.22179 D55 -0.95953 0.00000 0.00000 0.00047 0.00047 -0.95906 D56 -2.95676 0.00000 0.00000 0.00051 0.00051 -2.95626 D57 1.33368 0.00000 0.00000 0.00039 0.00039 1.33407 D58 -0.84719 0.00000 0.00000 0.00041 0.00041 -0.84678 D59 -2.84443 0.00000 0.00000 0.00045 0.00045 -2.84398 D60 0.98623 0.00001 0.00000 0.00018 0.00018 0.98642 D61 3.02048 0.00000 0.00000 0.00021 0.00021 3.02069 D62 -1.13292 0.00000 0.00000 0.00013 0.00013 -1.13279 D63 0.90133 0.00000 0.00000 0.00016 0.00016 0.90148 D64 3.11353 0.00000 0.00000 0.00015 0.00015 3.11368 D65 -1.13541 0.00000 0.00000 0.00018 0.00018 -1.13523 D66 0.77642 0.00000 0.00000 0.00004 0.00004 0.77645 D67 -2.24013 0.00000 0.00000 -0.00056 -0.00056 -2.24070 D68 1.92795 0.00000 0.00000 -0.00054 -0.00054 1.92742 D69 -0.15761 0.00000 0.00000 -0.00056 -0.00056 -0.15816 D70 2.24028 0.00000 0.00000 0.00032 0.00032 2.24060 D71 -1.92794 0.00000 0.00000 0.00041 0.00041 -1.92753 D72 0.15770 0.00000 0.00000 0.00037 0.00037 0.15806 D73 0.00036 -0.00001 0.00000 -0.00023 -0.00023 0.00013 D74 -1.76569 0.00000 0.00000 0.00004 0.00004 -1.76565 D75 2.00978 0.00000 0.00000 -0.00014 -0.00014 2.00964 D76 1.76631 0.00000 0.00000 -0.00011 -0.00011 1.76620 D77 0.00026 0.00001 0.00000 0.00016 0.00016 0.00042 D78 -2.50746 0.00000 0.00000 -0.00002 -0.00002 -2.50748 D79 -2.00928 -0.00001 0.00000 -0.00039 -0.00039 -2.00967 D80 2.50786 0.00000 0.00000 -0.00012 -0.00012 2.50774 D81 0.00014 -0.00001 0.00000 -0.00030 -0.00030 -0.00016 D82 -1.91046 0.00000 0.00000 0.00037 0.00037 -1.91009 D83 0.09836 0.00001 0.00000 0.00052 0.00052 0.09888 D84 2.69513 0.00000 0.00000 0.00033 0.00033 2.69546 D85 2.24073 -0.00001 0.00000 -0.00022 -0.00022 2.24051 D86 -1.56244 0.00000 0.00000 -0.00004 -0.00004 -1.56248 D87 1.91027 0.00000 0.00000 -0.00010 -0.00010 1.91018 D88 -0.09857 0.00000 0.00000 -0.00005 -0.00005 -0.09862 D89 -2.69555 0.00000 0.00000 -0.00014 -0.00014 -2.69569 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001615 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-5.161876D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,15) 2.3158 -DE/DX = 0.0 ! ! R8 R(2,18) 2.5281 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4077 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0883 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3866 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(5,14) 2.3153 -DE/DX = 0.0 ! ! R16 R(5,17) 2.5277 -DE/DX = 0.0 ! ! R17 R(6,12) 1.0955 -DE/DX = 0.0 ! ! R18 R(6,23) 1.0989 -DE/DX = 0.0 ! ! R19 R(8,18) 2.6315 -DE/DX = 0.0 ! ! R20 R(13,16) 1.098 -DE/DX = 0.0 ! ! R21 R(13,19) 1.0987 -DE/DX = 0.0 ! ! R22 R(13,20) 1.4244 -DE/DX = 0.0 ! ! R23 R(13,21) 1.4245 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3892 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0773 -DE/DX = 0.0 ! ! R26 R(14,20) 1.3929 -DE/DX = 0.0 ! ! R27 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R28 R(15,21) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7291 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.4821 -DE/DX = 0.0 ! ! A3 A(2,1,22) 107.6967 -DE/DX = 0.0 ! ! A4 A(6,1,7) 111.6671 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.2818 -DE/DX = 0.0 ! ! A6 A(7,1,22) 105.6649 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.2652 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.5321 -DE/DX = 0.0 ! ! A9 A(1,2,15) 93.6983 -DE/DX = 0.0 ! ! A10 A(1,2,18) 118.1554 -DE/DX = 0.0 ! ! A11 A(3,2,8) 119.2196 -DE/DX = 0.0 ! ! A12 A(3,2,15) 98.9568 -DE/DX = 0.0 ! ! A13 A(3,2,18) 90.6081 -DE/DX = 0.0 ! ! A14 A(8,2,15) 99.665 -DE/DX = 0.0 ! ! A15 A(2,3,4) 118.4584 -DE/DX = 0.0 ! ! A16 A(2,3,9) 120.283 -DE/DX = 0.0 ! ! A17 A(4,3,9) 119.7797 -DE/DX = 0.0 ! ! A18 A(3,4,5) 118.4495 -DE/DX = 0.0 ! ! A19 A(3,4,10) 119.7791 -DE/DX = 0.0 ! ! A20 A(5,4,10) 120.2882 -DE/DX = 0.0 ! ! A21 A(4,5,6) 120.2384 -DE/DX = 0.0 ! ! A22 A(4,5,11) 119.222 -DE/DX = 0.0 ! ! A23 A(4,5,14) 98.981 -DE/DX = 0.0 ! ! A24 A(4,5,17) 90.6364 -DE/DX = 0.0 ! ! A25 A(6,5,11) 115.5319 -DE/DX = 0.0 ! ! A26 A(6,5,14) 93.745 -DE/DX = 0.0 ! ! A27 A(6,5,17) 118.206 -DE/DX = 0.0 ! ! A28 A(11,5,14) 99.6489 -DE/DX = 0.0 ! ! A29 A(11,5,17) 83.1699 -DE/DX = 0.0 ! ! A30 A(1,6,5) 112.7321 -DE/DX = 0.0 ! ! A31 A(1,6,12) 111.6618 -DE/DX = 0.0 ! ! A32 A(1,6,23) 109.2793 -DE/DX = 0.0 ! ! A33 A(5,6,12) 109.4998 -DE/DX = 0.0 ! ! A34 A(5,6,23) 107.6746 -DE/DX = 0.0 ! ! A35 A(12,6,23) 105.6736 -DE/DX = 0.0 ! ! A36 A(16,13,19) 110.0587 -DE/DX = 0.0 ! ! A37 A(16,13,20) 109.7905 -DE/DX = 0.0 ! ! A38 A(16,13,21) 109.7852 -DE/DX = 0.0 ! ! A39 A(19,13,20) 109.8897 -DE/DX = 0.0 ! ! A40 A(19,13,21) 109.8834 -DE/DX = 0.0 ! ! A41 A(20,13,21) 107.3918 -DE/DX = 0.0 ! ! A42 A(5,14,15) 106.8121 -DE/DX = 0.0 ! ! A43 A(5,14,20) 106.8847 -DE/DX = 0.0 ! ! A44 A(15,14,17) 127.1057 -DE/DX = 0.0 ! ! A45 A(15,14,20) 108.9946 -DE/DX = 0.0 ! ! A46 A(17,14,20) 114.2799 -DE/DX = 0.0 ! ! A47 A(2,15,14) 106.8207 -DE/DX = 0.0 ! ! A48 A(2,15,21) 106.8716 -DE/DX = 0.0 ! ! A49 A(14,15,18) 127.1181 -DE/DX = 0.0 ! ! A50 A(14,15,21) 108.9907 -DE/DX = 0.0 ! ! A51 A(18,15,21) 114.2769 -DE/DX = 0.0 ! ! A52 A(8,18,15) 83.0195 -DE/DX = 0.0 ! ! A53 A(13,20,14) 106.8841 -DE/DX = 0.0 ! ! A54 A(13,21,15) 106.8862 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.5367 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.6273 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -70.0756 -DE/DX = 0.0 ! ! D4 D(6,1,2,18) -76.5043 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 157.4827 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -47.6812 -DE/DX = 0.0 ! ! D7 D(7,1,2,15) 54.8704 -DE/DX = 0.0 ! ! D8 D(7,1,2,18) 48.4418 -DE/DX = 0.0 ! ! D9 D(22,1,2,3) -88.0914 -DE/DX = 0.0 ! ! D10 D(22,1,2,8) 66.7446 -DE/DX = 0.0 ! ! D11 D(22,1,2,15) 169.2963 -DE/DX = 0.0 ! ! D12 D(22,1,2,18) 162.8676 -DE/DX = 0.0 ! ! D13 D(2,1,6,5) 0.0931 -DE/DX = 0.0 ! ! D14 D(2,1,6,12) 123.8604 -DE/DX = 0.0 ! ! D15 D(2,1,6,23) -119.5956 -DE/DX = 0.0 ! ! D16 D(7,1,6,5) -123.6526 -DE/DX = 0.0 ! ! D17 D(7,1,6,12) 0.1147 -DE/DX = 0.0 ! ! D18 D(7,1,6,23) 116.6586 -DE/DX = 0.0 ! ! D19 D(22,1,6,5) 119.8095 -DE/DX = 0.0 ! ! D20 D(22,1,6,12) -116.4232 -DE/DX = 0.0 ! ! D21 D(22,1,6,23) 0.1208 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -34.4045 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) 159.4963 -DE/DX = 0.0 ! ! D24 D(8,2,3,4) 171.6755 -DE/DX = 0.0 ! ! D25 D(8,2,3,9) 5.5763 -DE/DX = 0.0 ! ! D26 D(15,2,3,4) 65.2424 -DE/DX = 0.0 ! ! D27 D(15,2,3,9) -100.8568 -DE/DX = 0.0 ! ! D28 D(18,2,3,4) 89.1378 -DE/DX = 0.0 ! ! D29 D(18,2,3,9) -76.9613 -DE/DX = 0.0 ! ! D30 D(1,2,15,14) 64.8917 -DE/DX = 0.0 ! ! D31 D(1,2,15,21) -51.6556 -DE/DX = 0.0 ! ! D32 D(3,2,15,14) -56.5396 -DE/DX = 0.0 ! ! D33 D(3,2,15,21) -173.0869 -DE/DX = 0.0 ! ! D34 D(8,2,15,14) -178.4196 -DE/DX = 0.0 ! ! D35 D(8,2,15,21) 65.0331 -DE/DX = 0.0 ! ! D36 D(2,3,4,5) -0.0008 -DE/DX = 0.0 ! ! D37 D(2,3,4,10) -166.1525 -DE/DX = 0.0 ! ! D38 D(9,3,4,5) 166.1702 -DE/DX = 0.0 ! ! D39 D(9,3,4,10) 0.0185 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 34.4525 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) -171.6878 -DE/DX = 0.0 ! ! D42 D(3,4,5,14) -65.2579 -DE/DX = 0.0 ! ! D43 D(3,4,5,17) -89.1611 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -159.4686 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) -5.6088 -DE/DX = 0.0 ! ! D46 D(10,4,5,14) 100.8211 -DE/DX = 0.0 ! ! D47 D(10,4,5,17) 76.9179 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) -32.6861 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) -157.6409 -DE/DX = 0.0 ! ! D50 D(4,5,6,23) 87.9259 -DE/DX = 0.0 ! ! D51 D(11,5,6,1) 172.5351 -DE/DX = 0.0 ! ! D52 D(11,5,6,12) 47.5803 -DE/DX = 0.0 ! ! D53 D(11,5,6,23) -66.853 -DE/DX = 0.0 ! ! D54 D(14,5,6,1) 69.978 -DE/DX = 0.0 ! ! D55 D(14,5,6,12) -54.9768 -DE/DX = 0.0 ! ! D56 D(14,5,6,23) -169.4101 -DE/DX = 0.0 ! ! D57 D(17,5,6,1) 76.4142 -DE/DX = 0.0 ! ! D58 D(17,5,6,12) -48.5406 -DE/DX = 0.0 ! ! D59 D(17,5,6,23) -162.9739 -DE/DX = 0.0 ! ! D60 D(4,5,14,15) 56.5069 -DE/DX = 0.0 ! ! D61 D(4,5,14,20) 173.0609 -DE/DX = 0.0 ! ! D62 D(6,5,14,15) -64.9117 -DE/DX = 0.0 ! ! D63 D(6,5,14,20) 51.6423 -DE/DX = 0.0 ! ! D64 D(11,5,14,15) 178.3919 -DE/DX = 0.0 ! ! D65 D(11,5,14,20) -65.0541 -DE/DX = 0.0 ! ! D66 D(15,8,18,2) 44.4854 -DE/DX = 0.0 ! ! D67 D(16,13,20,14) -128.3502 -DE/DX = 0.0 ! ! D68 D(19,13,20,14) 110.4637 -DE/DX = 0.0 ! ! D69 D(21,13,20,14) -9.0302 -DE/DX = 0.0 ! ! D70 D(16,13,21,15) 128.3587 -DE/DX = 0.0 ! ! D71 D(19,13,21,15) -110.4626 -DE/DX = 0.0 ! ! D72 D(20,13,21,15) 9.0354 -DE/DX = 0.0 ! ! D73 D(5,14,15,2) 0.0207 -DE/DX = 0.0 ! ! D74 D(5,14,15,18) -101.1664 -DE/DX = 0.0 ! ! D75 D(5,14,15,21) 115.1518 -DE/DX = 0.0 ! ! D76 D(17,14,15,2) 101.202 -DE/DX = 0.0 ! ! D77 D(17,14,15,18) 0.0149 -DE/DX = 0.0 ! ! D78 D(17,14,15,21) -143.6669 -DE/DX = 0.0 ! ! D79 D(20,14,15,2) -115.1233 -DE/DX = 0.0 ! ! D80 D(20,14,15,18) 143.6896 -DE/DX = 0.0 ! ! D81 D(20,14,15,21) 0.0078 -DE/DX = 0.0 ! ! D82 D(5,14,20,13) -109.4614 -DE/DX = 0.0 ! ! D83 D(15,14,20,13) 5.6357 -DE/DX = 0.0 ! ! D84 D(17,14,20,13) 154.4194 -DE/DX = 0.0 ! ! D85 D(14,15,18,8) 128.3843 -DE/DX = 0.0 ! ! D86 D(21,15,18,8) -89.5212 -DE/DX = 0.0 ! ! D87 D(2,15,21,13) 109.4506 -DE/DX = 0.0 ! ! D88 D(14,15,21,13) -5.6476 -DE/DX = 0.0 ! ! D89 D(18,15,21,13) -154.4437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719146 0.769022 1.448994 2 6 0 -1.171218 1.366470 0.132097 3 6 0 -2.118857 0.714650 -0.642335 4 6 0 -2.122649 -0.693041 -0.653954 5 6 0 -1.178454 -1.362479 0.109646 6 6 0 -0.724503 -0.789090 1.436599 7 1 0 0.266675 1.168045 1.711976 8 1 0 -1.066569 2.447098 0.046377 9 1 0 -2.686631 1.262906 -1.391632 10 1 0 -2.693094 -1.225777 -1.412359 11 1 0 -1.079601 -2.442126 0.006379 12 1 0 0.258052 -1.198937 1.695126 13 6 0 2.433795 -0.009448 0.322274 14 6 0 0.733955 -0.688991 -1.008285 15 6 0 0.737611 0.700193 -0.997311 16 1 0 3.509446 -0.010544 0.101831 17 1 0 0.448721 -1.331736 -1.824428 18 1 0 0.455644 1.357402 -1.802948 19 1 0 2.271825 -0.017467 1.408904 20 8 0 1.819437 -1.151090 -0.267679 21 8 0 1.825536 1.144697 -0.249723 22 1 0 -1.402771 1.128034 2.230862 23 1 0 -1.412274 -1.155725 2.211261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515101 0.000000 3 C 2.517103 1.386591 0.000000 4 C 2.920589 2.400975 1.407745 0.000000 5 C 2.558929 2.729051 2.400896 1.386627 0.000000 6 C 1.558171 2.558851 2.920176 2.516833 1.515141 7 H 1.095546 2.145442 3.382175 3.843193 3.325570 8 H 2.214492 1.089062 2.140797 3.386184 3.811745 9 H 3.490570 2.151500 1.088300 2.165174 3.379509 10 H 4.007871 3.379525 2.165165 1.088298 2.151585 11 H 3.538720 3.811771 3.386166 2.140861 1.089070 12 H 2.210964 3.326737 3.843857 3.382580 2.145704 13 C 3.437521 3.863344 4.709716 4.709724 3.863192 14 C 3.205546 3.025735 3.200416 2.878498 2.315311 15 C 2.848032 2.315840 2.878477 3.200013 3.025108 16 H 4.505947 4.879108 5.723416 5.723417 4.878955 17 H 4.061082 3.705739 3.489627 2.896530 2.527704 18 H 3.507342 2.528075 2.896241 3.488854 3.704868 19 H 3.092908 3.924291 4.901190 4.901345 3.924482 20 O 3.616379 3.929624 4.373959 3.987362 3.028929 21 O 3.082561 3.029110 3.987145 4.373655 3.929255 22 H 1.098886 2.124919 2.989804 3.486647 3.279106 23 H 2.183147 3.277575 3.484334 2.988004 2.124666 6 7 8 9 10 6 C 0.000000 7 H 2.211028 0.000000 8 H 3.538734 2.487515 0.000000 9 H 4.007434 4.285253 2.468761 0.000000 10 H 3.490359 4.924640 4.273582 2.488778 0.000000 11 H 2.214532 4.213651 4.889405 4.273669 2.468944 12 H 1.095548 2.367058 4.215040 4.925435 4.285609 13 C 3.438663 2.830931 4.285240 5.547532 5.547377 14 C 2.848609 3.326673 3.766862 3.956926 3.492288 15 C 3.206191 2.789427 2.719564 3.492502 3.956180 16 H 4.507113 3.807520 5.194515 6.499498 6.499312 17 H 3.507879 4.334536 4.480580 4.092665 3.170493 18 H 4.061384 3.525089 2.631458 3.170489 4.091445 19 H 3.094212 2.349025 4.367543 5.836835 5.836947 20 O 3.083381 3.421767 4.623269 5.234052 4.656050 21 O 3.617446 2.505765 3.185623 4.655919 5.233439 22 H 2.183178 1.748683 2.573895 3.845641 4.525308 23 H 1.098887 2.909994 4.217413 4.522677 3.843960 11 12 13 14 15 11 H 0.000000 12 H 2.487308 0.000000 13 C 4.285051 2.834337 0.000000 14 C 2.718825 2.791945 2.263100 0.000000 15 C 3.766142 3.329548 2.263169 1.389233 0.000000 16 H 5.194329 3.810831 1.098008 3.065289 3.065343 17 H 2.630701 3.527216 3.208939 1.077297 2.212762 18 H 4.479627 4.337099 3.209038 2.212842 1.077255 19 H 4.367848 2.352249 1.098665 2.942582 2.942571 20 O 3.185326 2.508548 1.424368 1.392948 2.264941 21 O 4.622847 3.425210 1.424503 2.264813 1.392858 22 H 4.218864 2.908632 4.433487 4.284770 3.896843 23 H 2.574297 1.748786 4.435591 3.897386 4.285018 16 17 18 19 20 16 H 0.000000 17 H 3.850203 0.000000 18 H 3.850346 2.689233 0.000000 19 H 1.800055 3.937696 3.937610 0.000000 20 O 2.072079 2.082058 3.241838 2.073810 0.000000 21 O 2.072130 3.241611 2.081911 2.073847 2.295865 22 H 5.473483 5.091549 4.447240 3.935790 4.671160 23 H 5.475807 4.447591 5.091051 3.938527 4.072975 21 22 23 21 O 0.000000 22 H 4.071308 0.000000 23 H 4.672452 2.283864 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 -0.791648 0.779025 1.416638 2 6 0 -1.194117 1.364601 0.078487 3 6 0 -2.109660 0.703980 -0.726495 4 6 0 -2.109608 -0.703765 -0.726760 5 6 0 -1.193904 -1.364450 0.078048 6 6 0 -0.792767 -0.779145 1.416764 7 1 0 0.182351 1.182839 1.714097 8 1 0 -1.088850 2.444784 -0.011960 9 1 0 -2.649481 1.244628 -1.501537 10 1 0 -2.649141 -1.244149 -1.502183 11 1 0 -1.088545 -2.444621 -0.012522 12 1 0 0.180090 -1.184217 1.716249 13 6 0 2.404206 0.000084 0.418481 14 6 0 0.758503 -0.694792 -0.970917 15 6 0 0.758385 0.694440 -0.971150 16 1 0 3.487547 0.000140 0.239613 17 1 0 0.506456 -1.344871 -1.792159 18 1 0 0.506064 1.344361 -1.792378 19 1 0 2.200536 0.000386 1.498103 20 8 0 1.815774 -1.147946 -0.185339 21 8 0 1.815643 1.147919 -0.185901 22 1 0 -1.505735 1.142467 2.168662 23 1 0 -1.508970 -1.141394 2.167351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100735 1.0127873 0.9487174 ********************************************************************** 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 -- -19.17683 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64375 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44354 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31707 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12317 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19269 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43217 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49139 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63630 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71282 0.72293 0.74094 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79879 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86450 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88521 0.88709 0.89805 0.91383 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02298 Alpha virt. eigenvalues -- 1.02724 1.09210 1.09921 1.11417 1.14924 Alpha virt. eigenvalues -- 1.15186 1.18946 1.20404 1.25130 1.26442 Alpha virt. eigenvalues -- 1.36728 1.37041 1.39835 1.42714 1.43215 Alpha virt. eigenvalues -- 1.43858 1.47576 1.49204 1.52643 1.58524 Alpha virt. eigenvalues -- 1.63999 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77091 1.79420 1.86003 1.87776 1.88532 Alpha virt. eigenvalues -- 1.90842 1.93563 1.95824 1.97650 1.97838 Alpha virt. eigenvalues -- 1.98106 2.00055 2.01938 2.04154 2.08889 Alpha virt. eigenvalues -- 2.12025 2.14082 2.16029 2.23007 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27982 2.29197 2.30959 2.31854 Alpha virt. eigenvalues -- 2.37123 2.40152 2.43441 2.44810 2.45143 Alpha virt. eigenvalues -- 2.48407 2.52231 2.54538 2.59892 2.62741 Alpha virt. eigenvalues -- 2.64519 2.67569 2.69296 2.69441 2.73616 Alpha virt. eigenvalues -- 2.76597 2.80388 2.86684 2.87991 2.94457 Alpha virt. eigenvalues -- 3.10579 3.13120 4.00629 4.10581 4.12767 Alpha virt. eigenvalues -- 4.25200 4.26809 4.36207 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48936 4.64966 4.87459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060669 0.374494 -0.023518 -0.031240 -0.033009 0.333683 2 C 0.374494 4.999151 0.553494 -0.043936 -0.022710 -0.033037 3 C -0.023518 0.553494 4.906036 0.509946 -0.043946 -0.031221 4 C -0.031240 -0.043936 0.509946 4.906409 0.553322 -0.023518 5 C -0.033009 -0.022710 -0.043946 0.553322 4.999363 0.374458 6 C 0.333683 -0.033037 -0.031221 -0.023518 0.374458 5.060506 7 H 0.352707 -0.033846 0.003489 0.001076 0.001381 -0.027675 8 H -0.051205 0.361912 -0.042413 0.007379 0.000137 0.005216 9 H 0.005699 -0.052125 0.367126 -0.051759 0.006079 -0.000156 10 H -0.000155 0.006076 -0.051744 0.367135 -0.052130 0.005697 11 H 0.005214 0.000137 0.007380 -0.042419 0.361916 -0.051196 12 H -0.027674 0.001395 0.001072 0.003496 -0.033786 0.352784 13 C -0.000449 0.000261 -0.000126 -0.000126 0.000261 -0.000442 14 C -0.014411 -0.006340 -0.022810 -0.016927 0.109707 -0.004148 15 C -0.004091 0.109646 -0.016873 -0.022870 -0.006309 -0.014433 16 H 0.000065 -0.000074 0.000006 0.000006 -0.000074 0.000065 17 H 0.000285 0.001041 0.002103 -0.004211 -0.018641 0.000463 18 H 0.000460 -0.018616 -0.004216 0.002110 0.001040 0.000286 19 H 0.000530 0.000713 -0.000061 -0.000062 0.000714 0.000517 20 O 0.000319 -0.000388 0.000474 0.000581 -0.010805 -0.004474 21 O -0.004536 -0.010799 0.000579 0.000475 -0.000389 0.000323 22 H 0.375812 -0.039407 -0.005845 0.001682 0.002391 -0.034060 23 H -0.034057 0.002377 0.001694 -0.005878 -0.039461 0.375825 7 8 9 10 11 12 1 C 0.352707 -0.051205 0.005699 -0.000155 0.005214 -0.027674 2 C -0.033846 0.361912 -0.052125 0.006076 0.000137 0.001395 3 C 0.003489 -0.042413 0.367126 -0.051744 0.007380 0.001072 4 C 0.001076 0.007379 -0.051759 0.367135 -0.042419 0.003496 5 C 0.001381 0.000137 0.006079 -0.052130 0.361916 -0.033786 6 C -0.027675 0.005216 -0.000156 0.005697 -0.051196 0.352784 7 H 0.605984 -0.000657 -0.000199 0.000017 -0.000156 -0.012410 8 H -0.000657 0.613633 -0.007996 -0.000145 -0.000004 -0.000156 9 H -0.000199 -0.007996 0.624229 -0.007408 -0.000145 0.000017 10 H 0.000017 -0.000145 -0.007408 0.624218 -0.007994 -0.000199 11 H -0.000156 -0.000004 -0.000145 -0.007994 0.613637 -0.000674 12 H -0.012410 -0.000156 0.000017 -0.000199 -0.000674 0.605876 13 C -0.000297 -0.000038 0.000000 0.000000 -0.000038 -0.000288 14 C 0.000552 0.001098 -0.000074 0.000631 -0.008909 -0.010471 15 C -0.010555 -0.008894 0.000632 -0.000075 0.001101 0.000555 16 H 0.000261 0.000000 0.000000 0.000000 0.000000 0.000257 17 H -0.000050 -0.000033 0.000020 0.000298 -0.000382 0.000520 18 H 0.000525 -0.000378 0.000297 0.000020 -0.000034 -0.000050 19 H -0.001814 0.000009 0.000000 0.000000 0.000009 -0.001793 20 O 0.000124 -0.000011 0.000001 -0.000014 0.000523 0.013046 21 O 0.013133 0.000524 -0.000014 0.000001 -0.000011 0.000123 22 H -0.042579 -0.000663 -0.000050 -0.000001 -0.000112 0.004400 23 H 0.004410 -0.000112 -0.000001 -0.000049 -0.000651 -0.042556 13 14 15 16 17 18 1 C -0.000449 -0.014411 -0.004091 0.000065 0.000285 0.000460 2 C 0.000261 -0.006340 0.109646 -0.000074 0.001041 -0.018616 3 C -0.000126 -0.022810 -0.016873 0.000006 0.002103 -0.004216 4 C -0.000126 -0.016927 -0.022870 0.000006 -0.004211 0.002110 5 C 0.000261 0.109707 -0.006309 -0.000074 -0.018641 0.001040 6 C -0.000442 -0.004148 -0.014433 0.000065 0.000463 0.000286 7 H -0.000297 0.000552 -0.010555 0.000261 -0.000050 0.000525 8 H -0.000038 0.001098 -0.008894 0.000000 -0.000033 -0.000378 9 H 0.000000 -0.000074 0.000632 0.000000 0.000020 0.000297 10 H 0.000000 0.000631 -0.000075 0.000000 0.000298 0.000020 11 H -0.000038 -0.008909 0.001101 0.000000 -0.000382 -0.000034 12 H -0.000288 -0.010471 0.000555 0.000257 0.000520 -0.000050 13 C 4.669041 -0.058188 -0.058161 0.366208 0.005648 0.005650 14 C -0.058188 4.923736 0.490211 0.003980 0.381026 -0.042178 15 C -0.058161 0.490211 4.923751 0.003983 -0.042182 0.381021 16 H 0.366208 0.003980 0.003983 0.618376 0.000082 0.000082 17 H 0.005648 0.381026 -0.042182 0.000082 0.540728 -0.000191 18 H 0.005650 -0.042178 0.381021 0.000082 -0.000191 0.540702 19 H 0.360636 0.004885 0.004889 -0.072761 -0.000394 -0.000394 20 O 0.255675 0.230641 -0.039162 -0.035491 -0.036732 0.002500 21 O 0.255632 -0.039178 0.230627 -0.035479 0.002501 -0.036735 22 H -0.000014 0.000342 0.002065 -0.000002 0.000003 -0.000059 23 H -0.000014 0.002064 0.000341 -0.000002 -0.000059 0.000003 19 20 21 22 23 1 C 0.000530 0.000319 -0.004536 0.375812 -0.034057 2 C 0.000713 -0.000388 -0.010799 -0.039407 0.002377 3 C -0.000061 0.000474 0.000579 -0.005845 0.001694 4 C -0.000062 0.000581 0.000475 0.001682 -0.005878 5 C 0.000714 -0.010805 -0.000389 0.002391 -0.039461 6 C 0.000517 -0.004474 0.000323 -0.034060 0.375825 7 H -0.001814 0.000124 0.013133 -0.042579 0.004410 8 H 0.000009 -0.000011 0.000524 -0.000663 -0.000112 9 H 0.000000 0.000001 -0.000014 -0.000050 -0.000001 10 H 0.000000 -0.000014 0.000001 -0.000001 -0.000049 11 H 0.000009 0.000523 -0.000011 -0.000112 -0.000651 12 H -0.001793 0.013046 0.000123 0.004400 -0.042556 13 C 0.360636 0.255675 0.255632 -0.000014 -0.000014 14 C 0.004885 0.230641 -0.039178 0.000342 0.002064 15 C 0.004889 -0.039162 0.230627 0.002065 0.000341 16 H -0.072761 -0.035491 -0.035479 -0.000002 -0.000002 17 H -0.000394 -0.036732 0.002501 0.000003 -0.000059 18 H -0.000394 0.002500 -0.036735 -0.000059 0.000003 19 H 0.665477 -0.050921 -0.050927 0.000088 0.000088 20 O -0.050921 8.190564 -0.042481 -0.000028 0.000029 21 O -0.050927 -0.042481 8.190596 0.000029 -0.000028 22 H 0.000088 -0.000028 0.000029 0.602098 -0.012448 23 H 0.000088 0.000029 -0.000028 -0.012448 0.602091 Mulliken charges: 1 1 C -0.285592 2 C -0.149419 3 C -0.110622 4 C -0.110671 5 C -0.149508 6 C -0.285465 7 H 0.146582 8 H 0.122798 9 H 0.115828 10 H 0.115820 11 H 0.122807 12 H 0.146515 13 C 0.199171 14 C 0.074760 15 C 0.074784 16 H 0.150511 17 H 0.168158 18 H 0.168154 19 H 0.140572 20 O -0.473970 21 O -0.473965 22 H 0.146357 23 H 0.146394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007347 2 C -0.026621 3 C 0.005206 4 C 0.005149 5 C -0.026701 6 C 0.007445 13 C 0.490254 14 C 0.242918 15 C 0.242938 20 O -0.473970 21 O -0.473965 Electronic spatial extent (au): = 1462.8396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2916 Y= 0.0002 Z= -0.2508 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0603 YY= -66.2574 ZZ= -61.0977 XY= -0.0005 XZ= 2.5910 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5885 YY= -1.7856 ZZ= 3.3741 XY= -0.0005 XZ= 2.5910 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3341 YYY= 0.0004 ZZZ= -4.5887 XYY= -4.5865 XXY= 0.0043 XXZ= 2.3202 XZZ= 4.2936 YZZ= 0.0002 YYZ= -4.6291 XYZ= 0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3154 YYYY= -454.0216 ZZZZ= -400.8011 XXXY= -0.0002 XXXZ= 25.2367 YYYX= -0.0100 YYYZ= 0.0028 ZZZX= -1.4200 ZZZY= 0.0023 XXYY= -270.2962 XXZZ= -230.4522 YYZZ= -137.0163 XXYZ= -0.0033 YYXZ= 2.4741 ZZXY= -0.0047 N-N= 6.505383654419D+02 E-N=-2.466045418289D+03 KE= 4.958566760227D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RB3LYP|6-31G(d)|C9H12O2|DP2615|15-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7191460193 ,0.7690220464,1.4489941021|C,-1.1712179107,1.3664695162,0.1320973414|C ,-2.1188573236,0.7146500656,-0.6423354164|C,-2.1226490756,-0.693041415 2,-0.6539537441|C,-1.1784544815,-1.3624794957,0.1096458473|C,-0.724502 829,-0.7890900522,1.4365991262|H,0.2666745839,1.1680454509,1.711975637 7|H,-1.0665689269,2.4470978473,0.046377189|H,-2.6866308878,1.262906397 3,-1.3916320686|H,-2.6930935042,-1.2257766268,-1.4123587184|H,-1.07960 05989,-2.4421261724,0.0063790377|H,0.258052116,-1.1989369419,1.6951260 828|C,2.4337945219,-0.0094475987,0.3222736238|C,0.733954724,-0.6889912 698,-1.0082846691|C,0.7376109312,0.7001932371,-0.9973113441|H,3.509445 8913,-0.0105436896,0.1018305473|H,0.4487207097,-1.3317358676,-1.824427 9935|H,0.455644212,1.3574019417,-1.8029477982|H,2.2718245551,-0.017466 9247,1.4089042785|O,1.8194370474,-1.1510896404,-0.2676788553|O,1.82553 62533,1.1446973635,-0.2497229159|H,-1.4027710931,1.1280343133,2.230862 2379|H,-1.4122738952,-1.1557254845,2.2112614719||Version=EM64W-G09RevD .01|State=1-A|HF=-500.4886689|RMSD=5.116e-009|RMSF=1.262e-005|Dipole=0 .1108333,0.0006109,-0.1030289|Quadrupole=-1.0273977,-1.3272435,2.35464 12,-0.017812,2.0624466,-0.034421|PG=C01 [X(C9H12O2)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 20 minutes 25.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 16:08:53 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\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state B3YLP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7191460193,0.7690220464,1.4489941021 C,0,-1.1712179107,1.3664695162,0.1320973414 C,0,-2.1188573236,0.7146500656,-0.6423354164 C,0,-2.1226490756,-0.6930414152,-0.6539537441 C,0,-1.1784544815,-1.3624794957,0.1096458473 C,0,-0.724502829,-0.7890900522,1.4365991262 H,0,0.2666745839,1.1680454509,1.7119756377 H,0,-1.0665689269,2.4470978473,0.046377189 H,0,-2.6866308878,1.2629063973,-1.3916320686 H,0,-2.6930935042,-1.2257766268,-1.4123587184 H,0,-1.0796005989,-2.4421261724,0.0063790377 H,0,0.258052116,-1.1989369419,1.6951260828 C,0,2.4337945219,-0.0094475987,0.3222736238 C,0,0.733954724,-0.6889912698,-1.0082846691 C,0,0.7376109312,0.7001932371,-0.9973113441 H,0,3.5094458913,-0.0105436896,0.1018305473 H,0,0.4487207097,-1.3317358676,-1.8244279935 H,0,0.455644212,1.3574019417,-1.8029477982 H,0,2.2718245551,-0.0174669247,1.4089042785 O,0,1.8194370474,-1.1510896404,-0.2676788553 O,0,1.8255362533,1.1446973635,-0.2497229159 H,0,-1.4027710931,1.1280343133,2.2308622379 H,0,-1.4122738952,-1.1557254845,2.2112614719 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5582 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.3158 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.5281 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4077 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0883 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3866 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(5,14) 2.3153 calculate D2E/DX2 analytically ! ! R16 R(5,17) 2.5277 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(6,23) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(8,18) 2.6315 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.098 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(13,20) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(13,21) 1.4245 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.3892 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.0773 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.3929 calculate D2E/DX2 analytically ! ! R27 R(15,18) 1.0773 calculate D2E/DX2 analytically ! ! R28 R(15,21) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.7291 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.4821 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 107.6967 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 111.6671 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.2818 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 105.6649 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.2652 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 115.5321 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 93.6983 calculate D2E/DX2 analytically ! ! A10 A(1,2,18) 118.1554 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 119.2196 calculate D2E/DX2 analytically ! ! A12 A(3,2,15) 98.9568 calculate D2E/DX2 analytically ! ! A13 A(3,2,18) 90.6081 calculate D2E/DX2 analytically ! ! A14 A(8,2,15) 99.665 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 118.4584 calculate D2E/DX2 analytically ! ! A16 A(2,3,9) 120.283 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 119.7797 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 118.4495 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 119.7791 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 120.2882 calculate D2E/DX2 analytically ! ! A21 A(4,5,6) 120.2384 calculate D2E/DX2 analytically ! ! A22 A(4,5,11) 119.222 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 98.981 calculate D2E/DX2 analytically ! ! A24 A(4,5,17) 90.6364 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 115.5319 calculate D2E/DX2 analytically ! ! A26 A(6,5,14) 93.745 calculate D2E/DX2 analytically ! ! A27 A(6,5,17) 118.206 calculate D2E/DX2 analytically ! ! A28 A(11,5,14) 99.6489 calculate D2E/DX2 analytically ! ! A29 A(11,5,17) 83.1699 calculate D2E/DX2 analytically ! ! A30 A(1,6,5) 112.7321 calculate D2E/DX2 analytically ! ! A31 A(1,6,12) 111.6618 calculate D2E/DX2 analytically ! ! A32 A(1,6,23) 109.2793 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 109.4998 calculate D2E/DX2 analytically ! ! A34 A(5,6,23) 107.6746 calculate D2E/DX2 analytically ! ! A35 A(12,6,23) 105.6736 calculate D2E/DX2 analytically ! ! A36 A(16,13,19) 110.0587 calculate D2E/DX2 analytically ! ! A37 A(16,13,20) 109.7905 calculate D2E/DX2 analytically ! ! A38 A(16,13,21) 109.7852 calculate D2E/DX2 analytically ! ! A39 A(19,13,20) 109.8897 calculate D2E/DX2 analytically ! ! A40 A(19,13,21) 109.8834 calculate D2E/DX2 analytically ! ! A41 A(20,13,21) 107.3918 calculate D2E/DX2 analytically ! ! A42 A(5,14,15) 106.8121 calculate D2E/DX2 analytically ! ! A43 A(5,14,20) 106.8847 calculate D2E/DX2 analytically ! ! A44 A(15,14,17) 127.1057 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 108.9946 calculate D2E/DX2 analytically ! ! A46 A(17,14,20) 114.2799 calculate D2E/DX2 analytically ! ! A47 A(2,15,14) 106.8207 calculate D2E/DX2 analytically ! ! A48 A(2,15,21) 106.8716 calculate D2E/DX2 analytically ! ! A49 A(14,15,18) 127.1181 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 108.9907 calculate D2E/DX2 analytically ! ! A51 A(18,15,21) 114.2769 calculate D2E/DX2 analytically ! ! A52 A(8,18,15) 83.0195 calculate D2E/DX2 analytically ! ! A53 A(13,20,14) 106.8841 calculate D2E/DX2 analytically ! ! A54 A(13,21,15) 106.8862 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 32.5367 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -172.6273 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -70.0756 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,18) -76.5043 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 157.4827 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -47.6812 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,15) 54.8704 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,18) 48.4418 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,3) -88.0914 calculate D2E/DX2 analytically ! ! D10 D(22,1,2,8) 66.7446 calculate D2E/DX2 analytically ! ! D11 D(22,1,2,15) 169.2963 calculate D2E/DX2 analytically ! ! D12 D(22,1,2,18) 162.8676 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,5) 0.0931 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,12) 123.8604 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,23) -119.5956 calculate D2E/DX2 analytically ! ! D16 D(7,1,6,5) -123.6526 calculate D2E/DX2 analytically ! ! D17 D(7,1,6,12) 0.1147 calculate D2E/DX2 analytically ! ! D18 D(7,1,6,23) 116.6586 calculate D2E/DX2 analytically ! ! D19 D(22,1,6,5) 119.8095 calculate D2E/DX2 analytically ! ! D20 D(22,1,6,12) -116.4232 calculate D2E/DX2 analytically ! ! D21 D(22,1,6,23) 0.1208 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -34.4045 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 159.4963 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,4) 171.6755 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,9) 5.5763 calculate D2E/DX2 analytically ! ! D26 D(15,2,3,4) 65.2424 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,9) -100.8568 calculate D2E/DX2 analytically ! ! D28 D(18,2,3,4) 89.1378 calculate D2E/DX2 analytically ! ! D29 D(18,2,3,9) -76.9613 calculate D2E/DX2 analytically ! ! D30 D(1,2,15,14) 64.8917 calculate D2E/DX2 analytically ! ! D31 D(1,2,15,21) -51.6556 calculate D2E/DX2 analytically ! ! D32 D(3,2,15,14) -56.5396 calculate D2E/DX2 analytically ! ! D33 D(3,2,15,21) -173.0869 calculate D2E/DX2 analytically ! ! D34 D(8,2,15,14) -178.4196 calculate D2E/DX2 analytically ! ! D35 D(8,2,15,21) 65.0331 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,5) -0.0008 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,10) -166.1525 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,5) 166.1702 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,10) 0.0185 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 34.4525 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,11) -171.6878 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,14) -65.2579 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,17) -89.1611 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -159.4686 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) -5.6088 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,14) 100.8211 calculate D2E/DX2 analytically ! ! D47 D(10,4,5,17) 76.9179 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) -32.6861 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,12) -157.6409 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,23) 87.9259 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,1) 172.5351 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,12) 47.5803 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,23) -66.853 calculate D2E/DX2 analytically ! ! D54 D(14,5,6,1) 69.978 calculate D2E/DX2 analytically ! ! D55 D(14,5,6,12) -54.9768 calculate D2E/DX2 analytically ! ! D56 D(14,5,6,23) -169.4101 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,1) 76.4142 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,12) -48.5406 calculate D2E/DX2 analytically ! ! D59 D(17,5,6,23) -162.9739 calculate D2E/DX2 analytically ! ! D60 D(4,5,14,15) 56.5069 calculate D2E/DX2 analytically ! ! D61 D(4,5,14,20) 173.0609 calculate D2E/DX2 analytically ! ! D62 D(6,5,14,15) -64.9117 calculate D2E/DX2 analytically ! ! D63 D(6,5,14,20) 51.6423 calculate D2E/DX2 analytically ! ! D64 D(11,5,14,15) 178.3919 calculate D2E/DX2 analytically ! ! D65 D(11,5,14,20) -65.0541 calculate D2E/DX2 analytically ! ! D66 D(15,8,18,2) 44.4854 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,14) -128.3502 calculate D2E/DX2 analytically ! ! D68 D(19,13,20,14) 110.4637 calculate D2E/DX2 analytically ! ! D69 D(21,13,20,14) -9.0302 calculate D2E/DX2 analytically ! ! D70 D(16,13,21,15) 128.3587 calculate D2E/DX2 analytically ! ! D71 D(19,13,21,15) -110.4626 calculate D2E/DX2 analytically ! ! D72 D(20,13,21,15) 9.0354 calculate D2E/DX2 analytically ! ! D73 D(5,14,15,2) 0.0207 calculate D2E/DX2 analytically ! ! D74 D(5,14,15,18) -101.1664 calculate D2E/DX2 analytically ! ! D75 D(5,14,15,21) 115.1518 calculate D2E/DX2 analytically ! ! D76 D(17,14,15,2) 101.202 calculate D2E/DX2 analytically ! ! D77 D(17,14,15,18) 0.0149 calculate D2E/DX2 analytically ! ! D78 D(17,14,15,21) -143.6669 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,2) -115.1233 calculate D2E/DX2 analytically ! ! D80 D(20,14,15,18) 143.6896 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,21) 0.0078 calculate D2E/DX2 analytically ! ! D82 D(5,14,20,13) -109.4614 calculate D2E/DX2 analytically ! ! D83 D(15,14,20,13) 5.6357 calculate D2E/DX2 analytically ! ! D84 D(17,14,20,13) 154.4194 calculate D2E/DX2 analytically ! ! D85 D(14,15,18,8) 128.3843 calculate D2E/DX2 analytically ! ! D86 D(21,15,18,8) -89.5212 calculate D2E/DX2 analytically ! ! D87 D(2,15,21,13) 109.4506 calculate D2E/DX2 analytically ! ! D88 D(14,15,21,13) -5.6476 calculate D2E/DX2 analytically ! ! D89 D(18,15,21,13) -154.4437 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719146 0.769022 1.448994 2 6 0 -1.171218 1.366470 0.132097 3 6 0 -2.118857 0.714650 -0.642335 4 6 0 -2.122649 -0.693041 -0.653954 5 6 0 -1.178454 -1.362479 0.109646 6 6 0 -0.724503 -0.789090 1.436599 7 1 0 0.266675 1.168045 1.711976 8 1 0 -1.066569 2.447098 0.046377 9 1 0 -2.686631 1.262906 -1.391632 10 1 0 -2.693094 -1.225777 -1.412359 11 1 0 -1.079601 -2.442126 0.006379 12 1 0 0.258052 -1.198937 1.695126 13 6 0 2.433795 -0.009448 0.322274 14 6 0 0.733955 -0.688991 -1.008285 15 6 0 0.737611 0.700193 -0.997311 16 1 0 3.509446 -0.010544 0.101831 17 1 0 0.448721 -1.331736 -1.824428 18 1 0 0.455644 1.357402 -1.802948 19 1 0 2.271825 -0.017467 1.408904 20 8 0 1.819437 -1.151090 -0.267679 21 8 0 1.825536 1.144697 -0.249723 22 1 0 -1.402771 1.128034 2.230862 23 1 0 -1.412274 -1.155725 2.211261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515101 0.000000 3 C 2.517103 1.386591 0.000000 4 C 2.920589 2.400975 1.407745 0.000000 5 C 2.558929 2.729051 2.400896 1.386627 0.000000 6 C 1.558171 2.558851 2.920176 2.516833 1.515141 7 H 1.095546 2.145442 3.382175 3.843193 3.325570 8 H 2.214492 1.089062 2.140797 3.386184 3.811745 9 H 3.490570 2.151500 1.088300 2.165174 3.379509 10 H 4.007871 3.379525 2.165165 1.088298 2.151585 11 H 3.538720 3.811771 3.386166 2.140861 1.089070 12 H 2.210964 3.326737 3.843857 3.382580 2.145704 13 C 3.437521 3.863344 4.709716 4.709724 3.863192 14 C 3.205546 3.025735 3.200416 2.878498 2.315311 15 C 2.848032 2.315840 2.878477 3.200013 3.025108 16 H 4.505947 4.879108 5.723416 5.723417 4.878955 17 H 4.061082 3.705739 3.489627 2.896530 2.527704 18 H 3.507342 2.528075 2.896241 3.488854 3.704868 19 H 3.092908 3.924291 4.901190 4.901345 3.924482 20 O 3.616379 3.929624 4.373959 3.987362 3.028929 21 O 3.082561 3.029110 3.987145 4.373655 3.929255 22 H 1.098886 2.124919 2.989804 3.486647 3.279106 23 H 2.183147 3.277575 3.484334 2.988004 2.124666 6 7 8 9 10 6 C 0.000000 7 H 2.211028 0.000000 8 H 3.538734 2.487515 0.000000 9 H 4.007434 4.285253 2.468761 0.000000 10 H 3.490359 4.924640 4.273582 2.488778 0.000000 11 H 2.214532 4.213651 4.889405 4.273669 2.468944 12 H 1.095548 2.367058 4.215040 4.925435 4.285609 13 C 3.438663 2.830931 4.285240 5.547532 5.547377 14 C 2.848609 3.326673 3.766862 3.956926 3.492288 15 C 3.206191 2.789427 2.719564 3.492502 3.956180 16 H 4.507113 3.807520 5.194515 6.499498 6.499312 17 H 3.507879 4.334536 4.480580 4.092665 3.170493 18 H 4.061384 3.525089 2.631458 3.170489 4.091445 19 H 3.094212 2.349025 4.367543 5.836835 5.836947 20 O 3.083381 3.421767 4.623269 5.234052 4.656050 21 O 3.617446 2.505765 3.185623 4.655919 5.233439 22 H 2.183178 1.748683 2.573895 3.845641 4.525308 23 H 1.098887 2.909994 4.217413 4.522677 3.843960 11 12 13 14 15 11 H 0.000000 12 H 2.487308 0.000000 13 C 4.285051 2.834337 0.000000 14 C 2.718825 2.791945 2.263100 0.000000 15 C 3.766142 3.329548 2.263169 1.389233 0.000000 16 H 5.194329 3.810831 1.098008 3.065289 3.065343 17 H 2.630701 3.527216 3.208939 1.077297 2.212762 18 H 4.479627 4.337099 3.209038 2.212842 1.077255 19 H 4.367848 2.352249 1.098665 2.942582 2.942571 20 O 3.185326 2.508548 1.424368 1.392948 2.264941 21 O 4.622847 3.425210 1.424503 2.264813 1.392858 22 H 4.218864 2.908632 4.433487 4.284770 3.896843 23 H 2.574297 1.748786 4.435591 3.897386 4.285018 16 17 18 19 20 16 H 0.000000 17 H 3.850203 0.000000 18 H 3.850346 2.689233 0.000000 19 H 1.800055 3.937696 3.937610 0.000000 20 O 2.072079 2.082058 3.241838 2.073810 0.000000 21 O 2.072130 3.241611 2.081911 2.073847 2.295865 22 H 5.473483 5.091549 4.447240 3.935790 4.671160 23 H 5.475807 4.447591 5.091051 3.938527 4.072975 21 22 23 21 O 0.000000 22 H 4.071308 0.000000 23 H 4.672452 2.283864 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 -0.791648 0.779025 1.416638 2 6 0 -1.194117 1.364601 0.078487 3 6 0 -2.109660 0.703980 -0.726495 4 6 0 -2.109608 -0.703765 -0.726760 5 6 0 -1.193904 -1.364450 0.078048 6 6 0 -0.792767 -0.779145 1.416764 7 1 0 0.182351 1.182839 1.714097 8 1 0 -1.088850 2.444784 -0.011960 9 1 0 -2.649481 1.244628 -1.501537 10 1 0 -2.649141 -1.244149 -1.502183 11 1 0 -1.088545 -2.444621 -0.012522 12 1 0 0.180090 -1.184217 1.716249 13 6 0 2.404206 0.000084 0.418481 14 6 0 0.758503 -0.694792 -0.970917 15 6 0 0.758385 0.694440 -0.971150 16 1 0 3.487547 0.000140 0.239613 17 1 0 0.506456 -1.344871 -1.792159 18 1 0 0.506064 1.344361 -1.792378 19 1 0 2.200536 0.000386 1.498103 20 8 0 1.815774 -1.147946 -0.185339 21 8 0 1.815643 1.147919 -0.185901 22 1 0 -1.505735 1.142467 2.168662 23 1 0 -1.508970 -1.141394 2.167351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100735 1.0127873 0.9487174 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 650.5383654419 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state B3YLP.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) = -500.488668918 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.82D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.82D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -- -19.17683 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64375 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44354 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31707 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12317 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19269 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43217 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49139 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63630 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71282 0.72293 0.74094 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79879 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86450 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88521 0.88709 0.89805 0.91383 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02298 Alpha virt. eigenvalues -- 1.02724 1.09210 1.09921 1.11417 1.14924 Alpha virt. eigenvalues -- 1.15186 1.18946 1.20404 1.25130 1.26442 Alpha virt. eigenvalues -- 1.36728 1.37041 1.39835 1.42714 1.43215 Alpha virt. eigenvalues -- 1.43858 1.47576 1.49204 1.52643 1.58524 Alpha virt. eigenvalues -- 1.63999 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77091 1.79420 1.86003 1.87776 1.88532 Alpha virt. eigenvalues -- 1.90842 1.93563 1.95824 1.97650 1.97838 Alpha virt. eigenvalues -- 1.98106 2.00055 2.01938 2.04154 2.08889 Alpha virt. eigenvalues -- 2.12025 2.14082 2.16029 2.23007 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27982 2.29197 2.30959 2.31854 Alpha virt. eigenvalues -- 2.37123 2.40152 2.43441 2.44810 2.45143 Alpha virt. eigenvalues -- 2.48407 2.52231 2.54538 2.59892 2.62741 Alpha virt. eigenvalues -- 2.64519 2.67569 2.69296 2.69441 2.73616 Alpha virt. eigenvalues -- 2.76597 2.80388 2.86684 2.87991 2.94457 Alpha virt. eigenvalues -- 3.10579 3.13120 4.00629 4.10581 4.12767 Alpha virt. eigenvalues -- 4.25200 4.26809 4.36207 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48936 4.64966 4.87459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060669 0.374494 -0.023518 -0.031240 -0.033009 0.333683 2 C 0.374494 4.999152 0.553494 -0.043936 -0.022710 -0.033037 3 C -0.023518 0.553494 4.906036 0.509945 -0.043946 -0.031221 4 C -0.031240 -0.043936 0.509945 4.906409 0.553322 -0.023518 5 C -0.033009 -0.022710 -0.043946 0.553322 4.999362 0.374458 6 C 0.333683 -0.033037 -0.031221 -0.023518 0.374458 5.060506 7 H 0.352707 -0.033846 0.003489 0.001076 0.001381 -0.027675 8 H -0.051205 0.361912 -0.042413 0.007379 0.000137 0.005216 9 H 0.005699 -0.052125 0.367126 -0.051759 0.006079 -0.000156 10 H -0.000155 0.006076 -0.051744 0.367135 -0.052130 0.005697 11 H 0.005214 0.000137 0.007380 -0.042419 0.361916 -0.051196 12 H -0.027674 0.001395 0.001072 0.003496 -0.033786 0.352784 13 C -0.000449 0.000261 -0.000126 -0.000126 0.000261 -0.000442 14 C -0.014411 -0.006340 -0.022810 -0.016927 0.109707 -0.004148 15 C -0.004091 0.109646 -0.016873 -0.022870 -0.006309 -0.014433 16 H 0.000065 -0.000074 0.000006 0.000006 -0.000074 0.000065 17 H 0.000285 0.001041 0.002103 -0.004211 -0.018641 0.000463 18 H 0.000460 -0.018616 -0.004216 0.002110 0.001040 0.000286 19 H 0.000530 0.000713 -0.000061 -0.000062 0.000714 0.000517 20 O 0.000319 -0.000388 0.000474 0.000581 -0.010805 -0.004474 21 O -0.004536 -0.010799 0.000579 0.000475 -0.000389 0.000323 22 H 0.375812 -0.039407 -0.005845 0.001682 0.002391 -0.034060 23 H -0.034057 0.002377 0.001694 -0.005878 -0.039461 0.375825 7 8 9 10 11 12 1 C 0.352707 -0.051205 0.005699 -0.000155 0.005214 -0.027674 2 C -0.033846 0.361912 -0.052125 0.006076 0.000137 0.001395 3 C 0.003489 -0.042413 0.367126 -0.051744 0.007380 0.001072 4 C 0.001076 0.007379 -0.051759 0.367135 -0.042419 0.003496 5 C 0.001381 0.000137 0.006079 -0.052130 0.361916 -0.033786 6 C -0.027675 0.005216 -0.000156 0.005697 -0.051196 0.352784 7 H 0.605984 -0.000657 -0.000199 0.000017 -0.000156 -0.012410 8 H -0.000657 0.613633 -0.007996 -0.000145 -0.000004 -0.000156 9 H -0.000199 -0.007996 0.624228 -0.007408 -0.000145 0.000017 10 H 0.000017 -0.000145 -0.007408 0.624218 -0.007994 -0.000199 11 H -0.000156 -0.000004 -0.000145 -0.007994 0.613637 -0.000674 12 H -0.012410 -0.000156 0.000017 -0.000199 -0.000674 0.605875 13 C -0.000297 -0.000038 0.000000 0.000000 -0.000038 -0.000288 14 C 0.000552 0.001098 -0.000074 0.000631 -0.008909 -0.010471 15 C -0.010555 -0.008894 0.000632 -0.000075 0.001101 0.000555 16 H 0.000261 0.000000 0.000000 0.000000 0.000000 0.000257 17 H -0.000050 -0.000033 0.000020 0.000298 -0.000382 0.000520 18 H 0.000525 -0.000378 0.000297 0.000020 -0.000034 -0.000050 19 H -0.001814 0.000009 0.000000 0.000000 0.000009 -0.001793 20 O 0.000124 -0.000011 0.000001 -0.000014 0.000523 0.013046 21 O 0.013133 0.000524 -0.000014 0.000001 -0.000011 0.000123 22 H -0.042579 -0.000663 -0.000050 -0.000001 -0.000112 0.004400 23 H 0.004410 -0.000112 -0.000001 -0.000049 -0.000651 -0.042556 13 14 15 16 17 18 1 C -0.000449 -0.014411 -0.004091 0.000065 0.000285 0.000460 2 C 0.000261 -0.006340 0.109646 -0.000074 0.001041 -0.018616 3 C -0.000126 -0.022810 -0.016873 0.000006 0.002103 -0.004216 4 C -0.000126 -0.016927 -0.022870 0.000006 -0.004211 0.002110 5 C 0.000261 0.109707 -0.006309 -0.000074 -0.018641 0.001040 6 C -0.000442 -0.004148 -0.014433 0.000065 0.000463 0.000286 7 H -0.000297 0.000552 -0.010555 0.000261 -0.000050 0.000525 8 H -0.000038 0.001098 -0.008894 0.000000 -0.000033 -0.000378 9 H 0.000000 -0.000074 0.000632 0.000000 0.000020 0.000297 10 H 0.000000 0.000631 -0.000075 0.000000 0.000298 0.000020 11 H -0.000038 -0.008909 0.001101 0.000000 -0.000382 -0.000034 12 H -0.000288 -0.010471 0.000555 0.000257 0.000520 -0.000050 13 C 4.669041 -0.058188 -0.058161 0.366208 0.005648 0.005650 14 C -0.058188 4.923736 0.490211 0.003980 0.381026 -0.042178 15 C -0.058161 0.490211 4.923751 0.003983 -0.042182 0.381021 16 H 0.366208 0.003980 0.003983 0.618377 0.000082 0.000082 17 H 0.005648 0.381026 -0.042182 0.000082 0.540728 -0.000191 18 H 0.005650 -0.042178 0.381021 0.000082 -0.000191 0.540702 19 H 0.360636 0.004885 0.004889 -0.072761 -0.000394 -0.000394 20 O 0.255675 0.230641 -0.039162 -0.035491 -0.036732 0.002500 21 O 0.255632 -0.039178 0.230627 -0.035479 0.002501 -0.036735 22 H -0.000014 0.000342 0.002065 -0.000002 0.000003 -0.000059 23 H -0.000014 0.002064 0.000341 -0.000002 -0.000059 0.000003 19 20 21 22 23 1 C 0.000530 0.000319 -0.004536 0.375812 -0.034057 2 C 0.000713 -0.000388 -0.010799 -0.039407 0.002377 3 C -0.000061 0.000474 0.000579 -0.005845 0.001694 4 C -0.000062 0.000581 0.000475 0.001682 -0.005878 5 C 0.000714 -0.010805 -0.000389 0.002391 -0.039461 6 C 0.000517 -0.004474 0.000323 -0.034060 0.375825 7 H -0.001814 0.000124 0.013133 -0.042579 0.004410 8 H 0.000009 -0.000011 0.000524 -0.000663 -0.000112 9 H 0.000000 0.000001 -0.000014 -0.000050 -0.000001 10 H 0.000000 -0.000014 0.000001 -0.000001 -0.000049 11 H 0.000009 0.000523 -0.000011 -0.000112 -0.000651 12 H -0.001793 0.013046 0.000123 0.004400 -0.042556 13 C 0.360636 0.255675 0.255632 -0.000014 -0.000014 14 C 0.004885 0.230641 -0.039178 0.000342 0.002064 15 C 0.004889 -0.039162 0.230627 0.002065 0.000341 16 H -0.072761 -0.035491 -0.035479 -0.000002 -0.000002 17 H -0.000394 -0.036732 0.002501 0.000003 -0.000059 18 H -0.000394 0.002500 -0.036735 -0.000059 0.000003 19 H 0.665477 -0.050921 -0.050927 0.000088 0.000088 20 O -0.050921 8.190564 -0.042481 -0.000028 0.000029 21 O -0.050927 -0.042481 8.190595 0.000029 -0.000028 22 H 0.000088 -0.000028 0.000029 0.602098 -0.012448 23 H 0.000088 0.000029 -0.000028 -0.012448 0.602091 Mulliken charges: 1 1 C -0.285592 2 C -0.149420 3 C -0.110622 4 C -0.110671 5 C -0.149507 6 C -0.285464 7 H 0.146582 8 H 0.122798 9 H 0.115828 10 H 0.115820 11 H 0.122807 12 H 0.146515 13 C 0.199171 14 C 0.074760 15 C 0.074784 16 H 0.150511 17 H 0.168158 18 H 0.168154 19 H 0.140572 20 O -0.473970 21 O -0.473965 22 H 0.146357 23 H 0.146394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007347 2 C -0.026622 3 C 0.005206 4 C 0.005149 5 C -0.026700 6 C 0.007445 13 C 0.490254 14 C 0.242918 15 C 0.242938 20 O -0.473970 21 O -0.473965 APT charges: 1 1 C 0.068891 2 C 0.123323 3 C -0.098922 4 C -0.099472 5 C 0.123740 6 C 0.068953 7 H -0.021253 8 H -0.027091 9 H 0.001903 10 H 0.001920 11 H -0.027100 12 H -0.021299 13 C 0.788503 14 C 0.345644 15 C 0.345802 16 H -0.078427 17 H 0.008141 18 H 0.008149 19 H -0.070690 20 O -0.678359 21 O -0.678584 22 H -0.041881 23 H -0.041891 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005757 2 C 0.096232 3 C -0.097019 4 C -0.097552 5 C 0.096640 6 C 0.005763 13 C 0.639386 14 C 0.353785 15 C 0.353951 20 O -0.678359 21 O -0.678584 Electronic spatial extent (au): = 1462.8397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2916 Y= 0.0002 Z= -0.2508 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0603 YY= -66.2574 ZZ= -61.0977 XY= -0.0005 XZ= 2.5910 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5885 YY= -1.7856 ZZ= 3.3741 XY= -0.0005 XZ= 2.5910 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3341 YYY= 0.0004 ZZZ= -4.5887 XYY= -4.5865 XXY= 0.0043 XXZ= 2.3201 XZZ= 4.2936 YZZ= 0.0002 YYZ= -4.6292 XYZ= 0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3155 YYYY= -454.0216 ZZZZ= -400.8011 XXXY= -0.0002 XXXZ= 25.2367 YYYX= -0.0099 YYYZ= 0.0028 ZZZX= -1.4200 ZZZY= 0.0023 XXYY= -270.2962 XXZZ= -230.4522 YYZZ= -137.0163 XXYZ= -0.0033 YYXZ= 2.4741 ZZXY= -0.0047 N-N= 6.505383654419D+02 E-N=-2.466045414740D+03 KE= 4.958566750659D+02 Exact polarizability: 121.187 -0.001 96.577 6.399 0.007 86.091 Approx polarizability: 204.007 0.007 180.115 8.206 0.014 127.241 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8821 -6.5952 0.0005 0.0008 0.0009 1.5155 Low frequencies --- 12.5592 98.5267 123.1002 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6198767 5.1136797 9.0242730 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8821 98.5218 123.0965 Red. masses -- 6.9490 4.2687 2.4713 Frc consts -- 1.1452 0.0244 0.0221 IR Inten -- 0.4119 0.0103 10.0848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.07 0.15 -0.02 0.03 0.00 -0.04 2 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 -0.01 0.00 -0.03 3 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 -0.02 0.00 -0.02 4 6 0.01 0.06 -0.03 0.08 -0.09 0.02 -0.02 0.00 -0.02 5 6 0.33 0.08 -0.14 0.19 0.06 0.02 -0.01 0.00 -0.03 6 6 0.00 0.00 0.02 0.07 0.15 0.02 0.03 0.00 -0.04 7 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 0.04 -0.01 -0.08 8 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 -0.02 0.00 -0.03 9 1 -0.16 0.00 0.14 -0.14 -0.17 -0.03 -0.03 0.00 -0.01 10 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 -0.03 0.00 -0.01 11 1 0.16 0.06 -0.05 0.31 0.06 0.07 -0.01 0.00 -0.03 12 1 -0.03 0.01 0.14 0.09 0.24 0.08 0.04 0.01 -0.08 13 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.18 0.00 -0.15 14 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 0.02 15 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 0.02 16 1 -0.04 0.00 -0.01 0.00 -0.18 0.01 0.11 0.00 -0.63 17 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 0.04 0.00 0.01 18 1 0.23 -0.15 -0.19 0.07 0.18 0.15 0.04 0.00 0.01 19 1 -0.04 0.00 -0.01 -0.01 -0.30 0.00 0.67 0.00 -0.06 20 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.16 -0.09 -0.01 0.13 21 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 -0.09 0.01 0.13 22 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 0.06 0.01 -0.01 23 1 -0.11 -0.02 -0.11 0.07 0.10 -0.02 0.05 -0.01 -0.02 4 5 6 A A A Frequencies -- 135.1095 173.0904 200.1360 Red. masses -- 4.5110 4.0403 1.8502 Frc consts -- 0.0485 0.0713 0.0437 IR Inten -- 0.0284 0.4487 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.17 0.01 -0.05 2 6 0.21 -0.07 -0.16 0.04 0.00 -0.05 0.00 -0.02 -0.01 3 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 4 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 5 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 6 6 0.03 0.01 0.05 0.22 0.00 -0.11 -0.16 0.01 0.05 7 1 -0.10 0.05 0.12 0.24 0.02 -0.22 0.31 -0.16 -0.31 8 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 9 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 10 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 0.06 -0.02 -0.05 11 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 12 1 0.10 0.05 -0.13 0.25 -0.02 -0.23 -0.31 -0.16 0.31 13 6 0.00 -0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 14 6 0.06 0.07 -0.09 0.02 0.00 -0.09 0.01 0.02 -0.01 15 6 -0.06 0.07 0.09 0.02 -0.01 -0.09 -0.01 0.02 0.00 16 1 0.00 0.06 -0.01 -0.17 0.00 0.27 0.00 0.05 0.00 17 1 -0.09 0.09 -0.06 0.09 -0.02 -0.10 0.00 0.03 -0.01 18 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 0.03 0.01 19 1 0.01 -0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 20 8 0.08 0.02 -0.17 -0.12 0.00 0.09 0.04 0.01 -0.05 21 8 -0.08 0.02 0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 22 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.43 0.21 0.10 23 1 0.21 0.04 0.23 0.31 0.00 -0.02 -0.42 0.21 -0.10 7 8 9 A A A Frequencies -- 244.2732 278.3642 369.6551 Red. masses -- 6.9599 4.5425 3.0231 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3923 0.2565 0.6279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 2 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 3 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 4 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 6 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 7 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 8 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 9 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 10 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 11 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 12 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 13 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 14 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 15 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 16 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 17 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 18 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 19 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 20 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 21 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 22 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 23 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 507.8313 539.4832 592.9321 Red. masses -- 4.7167 4.0277 3.8953 Frc consts -- 0.7167 0.6907 0.8069 IR Inten -- 6.5694 0.8403 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 0.05 0.03 0.15 0.16 -0.01 -0.06 -0.04 2 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 -0.10 0.04 -0.01 3 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 0.04 0.07 -0.16 4 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 0.16 5 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 0.11 0.03 0.01 6 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 0.01 -0.06 0.04 7 1 -0.02 0.10 0.17 0.08 0.09 0.12 0.05 -0.08 -0.25 8 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 9 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 0.18 -0.04 -0.33 10 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 -0.18 -0.04 0.33 11 1 0.03 -0.03 0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 12 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 -0.05 -0.08 0.25 13 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 14 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 15 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 16 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 17 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 0.23 0.04 -0.23 18 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 -0.24 0.04 0.23 19 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 20 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 21 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 22 1 -0.10 0.10 -0.06 0.09 0.09 0.25 0.17 -0.03 0.11 23 1 0.10 0.10 0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 13 14 15 A A A Frequencies -- 595.6445 707.3896 745.7590 Red. masses -- 5.4320 1.2349 5.6462 Frc consts -- 1.1355 0.3641 1.8502 IR Inten -- 0.8946 31.6087 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 2 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 3 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 4 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 5 6 0.02 -0.31 -0.02 0.02 0.05 -0.01 -0.01 -0.01 0.01 6 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 7 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 8 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 9 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 10 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 11 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 12 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 13 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 14 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 15 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 16 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 17 1 -0.20 0.00 0.15 -0.26 -0.06 0.19 0.14 -0.22 0.04 18 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 19 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 20 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 21 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 22 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 23 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 16 17 18 A A A Frequencies -- 782.8962 811.9928 834.9293 Red. masses -- 1.2027 1.8122 1.4813 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7201 0.0035 19.2643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 2 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 3 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 -0.06 0.01 0.00 4 6 -0.03 0.00 0.03 -0.10 -0.04 0.03 0.06 0.01 0.00 5 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 6 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 7 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.01 -0.05 8 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.10 9 1 0.22 -0.09 -0.21 -0.15 0.00 0.18 0.14 -0.04 -0.18 10 1 0.22 0.09 -0.21 0.15 0.00 -0.17 -0.14 -0.04 0.18 11 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 12 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.02 0.05 13 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 14 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 15 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 16 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 17 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 -0.36 -0.21 0.42 18 1 0.37 -0.21 -0.32 0.17 -0.05 -0.21 0.36 -0.21 -0.42 19 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 20 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 21 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 22 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.02 0.15 23 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.01 -0.15 19 20 21 A A A Frequencies -- 840.1828 855.6379 875.8173 Red. masses -- 2.2463 1.4311 3.2613 Frc consts -- 0.9342 0.6173 1.4739 IR Inten -- 0.0202 0.2024 20.3616 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.10 -0.04 0.06 0.08 -0.02 0.01 -0.01 2 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 3 6 -0.05 0.01 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 4 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 5 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 6 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 7 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 8 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 9 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 10 1 -0.03 0.02 -0.09 -0.26 0.01 0.15 -0.13 0.01 0.10 11 1 0.00 -0.07 -0.25 0.14 -0.03 -0.18 -0.21 -0.07 0.09 12 1 -0.08 -0.41 0.35 0.13 0.17 -0.17 0.01 0.04 0.05 13 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 14 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 15 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.17 -0.08 16 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 17 1 0.04 0.04 -0.04 -0.18 -0.12 0.16 0.35 0.38 -0.20 18 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 23 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.7966 948.6992 961.8691 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1193 1.6792 0.7056 IR Inten -- 0.6097 48.3951 1.5894 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 2 6 0.01 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 3 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 4 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 5 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 6 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 7 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 8 1 0.05 0.11 -0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 9 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.25 0.10 0.20 10 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.19 11 1 -0.05 0.11 0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 12 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 13 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 14 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 15 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 16 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 17 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 18 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 19 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 20 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 21 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 22 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 23 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 25 26 27 A A A Frequencies -- 962.4994 1007.0523 1012.0920 Red. masses -- 1.7862 5.4125 1.7603 Frc consts -- 0.9750 3.2341 1.0624 IR Inten -- 12.9842 19.6474 7.3913 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 2 6 0.01 0.10 -0.02 -0.02 0.03 0.04 0.05 -0.09 -0.04 3 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 4 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 0.08 0.06 0.05 5 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 6 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 7 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 0.04 0.01 0.05 8 1 -0.13 0.11 -0.01 0.23 0.00 -0.02 -0.48 0.00 0.34 9 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 0.15 -0.02 -0.27 10 1 -0.52 -0.13 0.33 -0.09 -0.01 0.04 -0.15 -0.03 0.27 11 1 0.14 0.11 0.01 0.23 0.01 -0.02 0.49 0.00 -0.33 12 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 13 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 14 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.19 -0.02 -0.01 0.01 15 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 16 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 17 1 0.08 -0.04 -0.01 -0.15 -0.24 -0.08 0.08 0.01 -0.05 18 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 -0.08 0.01 0.05 19 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.05 -0.17 0.02 0.01 0.01 0.00 21 8 0.00 0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 22 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 0.02 0.05 0.06 23 1 0.05 -0.07 0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 28 29 30 A A A Frequencies -- 1022.2415 1053.6296 1071.1364 Red. masses -- 2.7681 1.9941 2.0400 Frc consts -- 1.7043 1.3043 1.3790 IR Inten -- 5.1841 5.9483 96.9609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 0.01 -0.01 0.02 2 6 -0.05 -0.14 0.02 -0.07 -0.04 0.05 0.03 0.00 -0.04 3 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 -0.01 0.03 0.00 4 6 0.11 0.11 0.07 0.03 0.02 0.06 -0.01 -0.03 0.00 5 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 0.03 0.00 -0.04 6 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 0.01 0.01 0.02 7 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 0.03 -0.10 0.06 8 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 -0.14 0.03 0.08 9 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 0.05 0.08 -0.01 10 1 -0.03 0.07 0.21 0.00 0.01 0.08 0.05 -0.08 -0.01 11 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 -0.14 -0.03 0.08 12 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 0.03 0.10 0.06 13 6 0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 0.13 14 6 -0.01 0.02 0.00 0.03 0.01 0.03 0.04 0.11 0.03 15 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 16 1 0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 0.11 17 1 0.01 0.13 -0.09 0.06 0.00 0.03 -0.29 0.50 -0.16 18 1 0.01 -0.13 -0.08 -0.06 0.00 -0.03 -0.29 -0.50 -0.16 19 1 0.01 0.00 0.02 0.00 -0.05 0.00 0.09 0.00 0.11 20 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.08 0.00 -0.06 21 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.08 0.00 -0.06 22 1 -0.04 0.17 -0.06 -0.26 -0.05 -0.38 0.00 0.12 -0.05 23 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 -0.12 -0.05 31 32 33 A A A Frequencies -- 1095.3043 1111.4621 1158.1853 Red. masses -- 3.1552 1.7230 1.4830 Frc consts -- 2.2302 1.2541 1.1720 IR Inten -- 0.6422 0.6261 6.9923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 2 6 0.02 0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 3 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 4 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 5 6 -0.02 0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 6 6 0.04 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 7 1 0.01 -0.05 -0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 8 1 -0.04 0.03 0.01 0.10 0.03 0.31 0.02 0.00 0.02 9 1 -0.01 -0.01 0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 10 1 0.01 -0.01 -0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 11 1 0.04 0.03 -0.01 0.10 -0.03 0.31 0.02 0.00 0.02 12 1 -0.01 -0.05 0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 13 6 0.00 0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 14 6 0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 15 6 -0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 0.01 16 1 0.00 -0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 17 1 0.58 0.12 -0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 18 1 -0.58 0.12 0.04 0.03 0.03 0.00 0.02 0.01 0.01 19 1 0.00 -0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 20 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 21 8 0.10 -0.04 0.10 0.01 0.00 0.00 0.02 0.01 -0.05 22 1 0.05 0.01 0.08 -0.03 0.25 -0.11 0.01 -0.03 0.02 23 1 -0.05 0.01 -0.08 -0.03 -0.24 -0.12 0.01 0.03 0.02 34 35 36 A A A Frequencies -- 1184.5471 1184.7834 1206.1896 Red. masses -- 1.1411 1.1722 1.8405 Frc consts -- 0.9433 0.9695 1.5777 IR Inten -- 46.7801 0.2579 208.3006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 2 6 0.02 0.00 0.01 0.04 0.04 0.05 0.01 0.01 0.00 3 6 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 0.00 0.01 0.00 4 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 5 6 0.03 0.00 0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 6 6 -0.01 -0.02 0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 7 1 -0.06 0.28 -0.19 -0.02 0.08 -0.05 -0.02 0.01 -0.02 8 1 0.16 0.01 0.33 0.31 0.05 0.48 -0.10 0.00 -0.18 9 1 -0.16 -0.35 -0.14 -0.18 -0.39 -0.16 0.10 0.23 0.09 10 1 -0.18 0.40 -0.16 0.15 -0.33 0.13 0.10 -0.23 0.09 11 1 0.20 -0.02 0.40 -0.28 0.05 -0.43 -0.10 0.00 -0.18 12 1 -0.06 -0.29 -0.19 0.01 0.04 0.02 -0.02 -0.01 -0.02 13 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 14 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 15 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 16 1 0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 0.09 17 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 -0.31 0.18 18 1 0.00 0.03 0.05 0.00 0.01 0.01 0.31 0.31 0.18 19 1 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 0.03 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 21 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 22 1 0.02 -0.03 0.05 0.00 0.10 -0.04 0.07 -0.27 0.20 23 1 0.02 0.02 0.05 0.01 0.10 0.05 0.07 0.27 0.20 37 38 39 A A A Frequencies -- 1208.0809 1236.2962 1298.9025 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9052 1.0631 1.0853 IR Inten -- 0.0161 22.2894 3.1954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.01 -0.02 2 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 -0.04 0.01 0.02 -0.02 0.00 0.01 6 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 0.02 7 1 0.00 -0.01 0.00 0.06 -0.22 0.21 -0.07 0.40 -0.14 8 1 0.01 0.00 0.01 0.10 -0.02 0.03 0.01 0.01 0.04 9 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 -0.02 -0.02 0.00 10 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 0.02 -0.02 0.00 11 1 -0.01 0.00 -0.01 0.10 0.02 0.03 -0.01 0.01 -0.04 12 1 0.00 -0.01 0.00 0.06 0.22 0.21 0.07 0.40 0.14 13 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.01 -0.01 0.01 15 6 0.00 0.00 -0.01 0.01 0.01 0.03 -0.01 -0.01 -0.01 16 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 17 1 0.02 -0.03 0.02 0.21 -0.15 0.07 -0.03 0.05 -0.02 18 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 0.03 0.05 0.02 19 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 -0.03 0.00 20 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 21 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 22 1 0.00 0.01 0.00 -0.10 0.41 -0.33 0.04 -0.51 0.21 23 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 -0.04 -0.51 -0.21 40 41 42 A A A Frequencies -- 1307.2767 1318.7197 1371.3602 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2742 1.9947 1.4551 IR Inten -- 0.0003 6.0243 0.8584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 2 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 4 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 5 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 6 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 7 1 0.01 -0.04 0.00 0.09 -0.43 0.34 0.06 -0.36 0.27 8 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 9 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 10 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 11 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 12 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 15 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 16 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 17 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 18 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 19 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 20 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.01 0.05 -0.03 0.07 -0.22 0.17 0.08 -0.24 0.18 23 1 0.01 0.05 0.03 0.07 0.23 0.18 -0.08 -0.24 -0.18 43 44 45 A A A Frequencies -- 1403.4397 1453.7933 1464.5547 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1955 1.6844 IR Inten -- 2.7739 81.0693 4.2213 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 2 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 3 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 4 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 5 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 6 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 7 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 8 1 0.21 0.05 0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 9 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 10 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 11 1 -0.21 0.05 -0.30 0.04 0.03 0.27 0.01 0.00 0.00 12 1 0.01 0.24 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 13 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 14 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 15 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 16 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 17 1 0.01 0.00 -0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 18 1 -0.01 0.00 0.01 0.39 0.15 0.17 0.10 0.14 0.05 19 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 21 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 22 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 23 1 0.07 0.16 0.11 0.02 0.24 0.17 0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1482.8101 1521.1447 1540.2837 Red. masses -- 1.9113 1.1015 1.2955 Frc consts -- 2.4760 1.5017 1.8109 IR Inten -- 17.0123 1.3328 6.2069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 2 6 0.09 0.00 0.12 0.01 0.01 0.01 0.02 0.02 0.02 3 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 4 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 5 6 0.09 0.00 0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 7 1 -0.01 0.09 -0.17 -0.23 0.26 0.36 -0.23 0.26 0.35 8 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 9 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 0.03 0.05 0.02 10 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 11 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 12 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 13 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 14 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 15 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 16 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 17 1 0.11 -0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 18 1 0.11 0.04 0.06 0.01 0.01 0.00 0.06 0.03 0.05 19 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 1 -0.06 0.05 -0.10 0.36 0.25 0.21 0.35 0.26 0.18 23 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 49 50 51 A A A Frequencies -- 1559.5884 1583.0695 1601.7018 Red. masses -- 2.9911 1.0960 3.6473 Frc consts -- 4.2864 1.6184 5.5130 IR Inten -- 8.0663 7.1348 1.9666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 2 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 0.08 0.17 3 6 0.07 0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 4 6 0.07 -0.22 0.05 0.00 0.00 0.00 0.15 -0.12 0.16 5 6 -0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 6 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 7 1 -0.14 0.07 0.37 -0.03 0.05 0.03 0.04 -0.01 -0.23 8 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 9 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 0.45 0.04 10 1 -0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 0.44 -0.04 11 1 -0.06 0.09 -0.02 0.00 0.00 0.00 0.14 0.10 0.25 12 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 13 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 14 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 17 1 -0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 18 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 19 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 1 0.28 0.08 0.22 0.04 0.03 0.03 -0.11 -0.07 -0.09 23 1 0.27 -0.08 0.22 0.04 -0.03 0.03 0.11 -0.06 0.09 52 53 54 A A A Frequencies -- 3017.4258 3020.9164 3036.3464 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7596 5.6741 5.8096 IR Inten -- 20.5761 106.8773 72.4650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.02 -0.04 0.00 0.00 0.00 0.02 0.02 -0.04 7 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 0.19 0.07 0.04 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 0.19 -0.07 0.04 13 6 0.00 0.00 0.00 -0.03 0.00 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.52 0.00 -0.12 0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.19 0.00 0.82 -0.01 0.00 0.05 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 -0.45 0.21 0.46 23 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 -0.45 -0.21 0.45 55 56 57 A A A Frequencies -- 3061.1204 3069.1148 3087.3853 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.3759 7.6540 35.9251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 7 1 0.06 0.02 0.02 0.62 0.24 0.18 0.60 0.24 0.18 8 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 12 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 13 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 23 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 58 59 60 A A A Frequencies -- 3153.5082 3159.2815 3171.9022 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3938 6.4744 IR Inten -- 4.8889 5.8096 49.5942 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 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 3 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 4 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 5 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 8 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 9 1 0.25 -0.25 0.35 0.15 -0.15 0.22 -0.25 0.25 -0.36 10 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 11 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 12 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 13 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8150 3290.8407 3307.5855 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9542 7.0983 IR Inten -- 30.7579 0.0866 1.5900 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 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 15 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.05 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.18 0.44 0.54 0.17 0.43 0.52 18 1 0.00 0.00 0.00 -0.18 0.42 -0.52 0.18 -0.44 0.53 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 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 -- 944.854311781.954771902.29585 X 0.99987 0.00001 0.01599 Y -0.00001 1.00000 0.00005 Z -0.01599 -0.00005 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04861 0.04553 Rotational constants (GHZ): 1.91007 1.01279 0.94872 1 imaginary frequencies ignored. Zero-point vibrational energy 509187.4 (Joules/Mol) 121.69872 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.75 177.11 194.39 249.04 287.95 (Kelvin) 351.45 400.50 531.85 730.66 776.20 853.10 857.00 1017.77 1072.98 1126.41 1168.28 1201.28 1208.83 1231.07 1260.10 1330.57 1364.96 1383.91 1384.82 1448.92 1456.17 1470.78 1515.94 1541.12 1575.90 1599.14 1666.37 1704.30 1704.64 1735.44 1738.16 1778.75 1868.83 1880.88 1897.34 1973.08 2019.23 2091.68 2107.16 2133.43 2188.59 2216.12 2243.90 2277.68 2304.49 4341.40 4346.42 4368.62 4404.26 4415.77 4442.05 4537.19 4545.50 4563.65 4583.67 4734.78 4758.87 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159503 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.599 94.080 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.562 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.051 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.430196D-73 -73.366333 -168.932226 Total V=0 0.690784D+16 15.839343 36.471434 Vib (Bot) 0.910901D-87 -87.040529 -200.418225 Vib (Bot) 1 0.208366D+01 0.318827 0.734126 Vib (Bot) 2 0.165894D+01 0.219830 0.506176 Vib (Bot) 3 0.150692D+01 0.178091 0.410069 Vib (Bot) 4 0.116310D+01 0.065616 0.151088 Vib (Bot) 5 0.996247D+00 -0.001633 -0.003760 Vib (Bot) 6 0.801136D+00 -0.096294 -0.221724 Vib (Bot) 7 0.691279D+00 -0.160347 -0.369212 Vib (Bot) 8 0.492627D+00 -0.307482 -0.708004 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135128 Vib (Bot) 10 0.293823D+00 -0.531915 -1.224779 Vib (Bot) 11 0.253662D+00 -0.595745 -1.371754 Vib (Bot) 12 0.251808D+00 -0.598930 -1.379087 Vib (V=0) 0.146267D+03 2.165147 4.985435 Vib (V=0) 1 0.264281D+01 0.422066 0.971843 Vib (V=0) 2 0.223265D+01 0.348820 0.803188 Vib (V=0) 3 0.208771D+01 0.319670 0.736066 Vib (V=0) 4 0.176602D+01 0.246995 0.568727 Vib (V=0) 5 0.161468D+01 0.208086 0.479136 Vib (V=0) 6 0.144436D+01 0.159676 0.367668 Vib (V=0) 7 0.135315D+01 0.131346 0.302436 Vib (V=0) 8 0.120191D+01 0.079873 0.183914 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033400 0.076907 Vib (V=0) 11 0.106066D+01 0.025578 0.058895 Vib (V=0) 12 0.105983D+01 0.025235 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640643D+06 5.806616 13.370228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001244 0.000005188 0.000005082 2 6 0.000009674 -0.000011658 -0.000008441 3 6 -0.000023017 -0.000003593 0.000015474 4 6 0.000018201 -0.000003036 -0.000011208 5 6 -0.000007775 0.000000936 -0.000000243 6 6 0.000000853 0.000000884 -0.000004585 7 1 -0.000003508 0.000002572 0.000008161 8 1 0.000006797 0.000005703 -0.000003833 9 1 0.000001325 -0.000000464 -0.000001057 10 1 -0.000002371 -0.000000874 0.000002231 11 1 0.000000598 -0.000000074 -0.000002963 12 1 0.000003108 0.000001178 -0.000007253 13 6 -0.000000404 0.000037839 0.000001869 14 6 -0.000039593 -0.000012459 0.000009926 15 6 0.000035315 -0.000015686 0.000005012 16 1 -0.000000295 0.000000734 -0.000001712 17 1 0.000006060 0.000002360 0.000015525 18 1 -0.000010753 -0.000000018 -0.000010996 19 1 -0.000002470 -0.000004948 -0.000002040 20 8 -0.000023755 -0.000002141 -0.000034700 21 8 0.000034107 -0.000000044 0.000024706 22 1 -0.000007753 -0.000001574 -0.000004812 23 1 0.000006899 -0.000000826 0.000005857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039593 RMS 0.000012627 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028394 RMS 0.000005450 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 --- -0.02849 0.00121 0.00189 0.00363 0.00521 Eigenvalues --- 0.00630 0.01110 0.01219 0.01259 0.01290 Eigenvalues --- 0.01415 0.01959 0.01997 0.02332 0.02656 Eigenvalues --- 0.02891 0.03371 0.03712 0.03897 0.04233 Eigenvalues --- 0.04547 0.05376 0.05489 0.06439 0.06894 Eigenvalues --- 0.06996 0.07299 0.07841 0.08509 0.09166 Eigenvalues --- 0.09912 0.10192 0.10493 0.11588 0.11698 Eigenvalues --- 0.11857 0.12867 0.14597 0.17247 0.18931 Eigenvalues --- 0.23241 0.25320 0.26555 0.27627 0.28637 Eigenvalues --- 0.30747 0.32055 0.32171 0.32627 0.32888 Eigenvalues --- 0.33327 0.33562 0.33731 0.33750 0.34009 Eigenvalues --- 0.35279 0.35428 0.35540 0.35954 0.40744 Eigenvalues --- 0.41808 0.42293 0.44377 Eigenvectors required to have negative eigenvalues: R15 R7 D78 D76 D80 1 0.52287 0.47052 -0.20912 -0.19224 0.19146 D84 D74 D89 R16 A52 1 0.18447 0.16891 -0.16708 0.16413 0.15465 Angle between quadratic step and forces= 74.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056008 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86313 0.00000 0.00000 0.00004 0.00004 2.86316 R2 2.94452 0.00000 0.00000 0.00002 0.00002 2.94454 R3 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R5 2.62028 0.00001 0.00000 0.00002 0.00002 2.62029 R6 2.05803 0.00001 0.00000 0.00001 0.00001 2.05804 R7 4.37630 0.00000 0.00000 -0.00041 -0.00041 4.37590 R8 4.77737 0.00000 0.00000 -0.00057 -0.00057 4.77679 R9 2.66025 0.00000 0.00000 0.00002 0.00002 2.66027 R10 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R11 2.62035 -0.00001 0.00000 -0.00005 -0.00005 2.62029 R12 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R13 2.86320 0.00000 0.00000 -0.00004 -0.00004 2.86316 R14 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R15 4.37530 0.00000 0.00000 0.00060 0.00060 4.37590 R16 4.77667 -0.00001 0.00000 0.00013 0.00013 4.77680 R17 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 4.97274 0.00000 0.00000 -0.00111 -0.00111 4.97163 R20 2.07493 0.00000 0.00000 -0.00003 -0.00003 2.07491 R21 2.07618 0.00000 0.00000 0.00001 0.00001 2.07618 R22 2.69167 0.00002 0.00000 0.00013 0.00013 2.69179 R23 2.69192 -0.00002 0.00000 -0.00013 -0.00013 2.69179 R24 2.62527 0.00000 0.00000 -0.00002 -0.00002 2.62525 R25 2.03580 -0.00001 0.00000 -0.00005 -0.00005 2.03574 R26 2.63229 -0.00003 0.00000 -0.00009 -0.00009 2.63220 R27 2.03572 0.00001 0.00000 0.00003 0.00003 2.03574 R28 2.63212 0.00003 0.00000 0.00008 0.00008 2.63220 A1 1.96749 0.00000 0.00000 0.00002 0.00002 1.96752 A2 1.91082 0.00000 0.00000 0.00017 0.00017 1.91100 A3 1.87966 0.00000 0.00000 -0.00020 -0.00020 1.87947 A4 1.94896 0.00000 0.00000 -0.00003 -0.00003 1.94893 A5 1.90733 0.00000 0.00000 -0.00005 -0.00005 1.90728 A6 1.84420 0.00000 0.00000 0.00007 0.00007 1.84427 A7 2.09902 0.00000 0.00000 -0.00025 -0.00025 2.09878 A8 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A9 1.63534 0.00000 0.00000 0.00044 0.00044 1.63578 A10 2.06220 0.00000 0.00000 0.00050 0.00050 2.06270 A11 2.08077 0.00000 0.00000 0.00004 0.00004 2.08081 A12 1.72712 0.00000 0.00000 0.00021 0.00021 1.72734 A13 1.58141 0.00000 0.00000 0.00022 0.00022 1.58163 A14 1.73948 0.00000 0.00000 -0.00024 -0.00024 1.73924 A15 2.06749 0.00000 0.00000 -0.00008 -0.00008 2.06741 A16 2.09934 0.00000 0.00000 0.00005 0.00005 2.09938 A17 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A18 2.06733 0.00000 0.00000 0.00008 0.00008 2.06741 A19 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A20 2.09942 0.00000 0.00000 -0.00004 -0.00004 2.09938 A21 2.09856 0.00000 0.00000 0.00022 0.00022 2.09878 A22 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A23 1.72754 0.00000 0.00000 -0.00021 -0.00021 1.72734 A24 1.58190 0.00000 0.00000 -0.00027 -0.00027 1.58164 A25 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A26 1.63616 0.00000 0.00000 -0.00037 -0.00037 1.63578 A27 2.06308 0.00000 0.00000 -0.00039 -0.00039 2.06270 A28 1.73920 0.00000 0.00000 0.00004 0.00004 1.73924 A29 1.45159 0.00000 0.00000 0.00010 0.00010 1.45169 A30 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96752 A31 1.94887 0.00000 0.00000 0.00006 0.00006 1.94893 A32 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A33 1.91113 0.00000 0.00000 -0.00014 -0.00014 1.91100 A34 1.87928 0.00000 0.00000 0.00019 0.00019 1.87947 A35 1.84435 0.00000 0.00000 -0.00008 -0.00008 1.84427 A36 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A37 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A38 1.91611 0.00000 0.00000 0.00004 0.00004 1.91615 A39 1.91794 -0.00001 0.00000 -0.00005 -0.00005 1.91789 A40 1.91783 0.00001 0.00000 0.00006 0.00006 1.91789 A41 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A42 1.86422 0.00001 0.00000 0.00007 0.00007 1.86429 A43 1.86549 0.00000 0.00000 0.00008 0.00008 1.86557 A44 2.21841 0.00001 0.00000 0.00012 0.00012 2.21853 A45 1.90231 -0.00001 0.00000 -0.00004 -0.00004 1.90228 A46 1.99456 0.00000 0.00000 -0.00004 -0.00004 1.99452 A47 1.86437 -0.00001 0.00000 -0.00008 -0.00008 1.86429 A48 1.86526 0.00000 0.00000 0.00031 0.00031 1.86557 A49 2.21863 -0.00001 0.00000 -0.00010 -0.00010 2.21853 A50 1.90225 0.00001 0.00000 0.00003 0.00003 1.90228 A51 1.99451 0.00000 0.00000 0.00001 0.00001 1.99452 A52 1.44896 0.00000 0.00000 0.00011 0.00011 1.44908 A53 1.86548 0.00001 0.00000 -0.00004 -0.00004 1.86544 A54 1.86552 -0.00001 0.00000 -0.00008 -0.00008 1.86544 D1 0.56787 0.00000 0.00000 0.00134 0.00134 0.56921 D2 -3.01291 0.00000 0.00000 0.00091 0.00091 -3.01200 D3 -1.22305 0.00000 0.00000 0.00086 0.00086 -1.22219 D4 -1.33525 0.00000 0.00000 0.00082 0.00082 -1.33444 D5 2.74859 0.00000 0.00000 0.00144 0.00144 2.75004 D6 -0.83219 0.00000 0.00000 0.00102 0.00102 -0.83118 D7 0.95767 0.00000 0.00000 0.00097 0.00097 0.95864 D8 0.84547 0.00000 0.00000 0.00092 0.00092 0.84639 D9 -1.53749 0.00000 0.00000 0.00151 0.00151 -1.53597 D10 1.16491 0.00000 0.00000 0.00109 0.00109 1.16600 D11 2.95478 0.00000 0.00000 0.00104 0.00104 2.95582 D12 2.84258 0.00000 0.00000 0.00099 0.00099 2.84357 D13 0.00162 0.00000 0.00000 -0.00163 -0.00163 0.00000 D14 2.16177 0.00000 0.00000 -0.00178 -0.00178 2.15999 D15 -2.08734 -0.00001 0.00000 -0.00185 -0.00185 -2.08918 D16 -2.15815 0.00000 0.00000 -0.00185 -0.00185 -2.15999 D17 0.00200 0.00000 0.00000 -0.00200 -0.00200 0.00000 D18 2.03608 0.00000 0.00000 -0.00207 -0.00207 2.03401 D19 2.09107 0.00000 0.00000 -0.00189 -0.00189 2.08918 D20 -2.03197 0.00000 0.00000 -0.00204 -0.00204 -2.03401 D21 0.00211 -0.00001 0.00000 -0.00211 -0.00211 0.00000 D22 -0.60047 -0.00001 0.00000 -0.00045 -0.00045 -0.60093 D23 2.78374 0.00000 0.00000 -0.00024 -0.00024 2.78350 D24 2.99630 0.00000 0.00000 -0.00001 -0.00001 2.99630 D25 0.09733 0.00000 0.00000 0.00021 0.00021 0.09754 D26 1.13869 0.00000 0.00000 0.00014 0.00014 1.13883 D27 -1.76028 0.00000 0.00000 0.00036 0.00036 -1.75993 D28 1.55575 0.00000 0.00000 0.00021 0.00021 1.55596 D29 -1.34323 0.00000 0.00000 0.00043 0.00043 -1.34280 D30 1.13257 0.00001 0.00000 0.00017 0.00017 1.13274 D31 -0.90156 0.00000 0.00000 0.00002 0.00002 -0.90154 D32 -0.98680 0.00001 0.00000 0.00028 0.00028 -0.98652 D33 -3.02094 0.00000 0.00000 0.00013 0.00013 -3.02080 D34 -3.11401 0.00001 0.00000 0.00025 0.00025 -3.11376 D35 1.13504 0.00000 0.00000 0.00010 0.00010 1.13514 D36 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 -2.89991 0.00000 0.00000 -0.00012 -0.00012 -2.90002 D38 2.90022 0.00000 0.00000 -0.00019 -0.00019 2.90002 D39 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D40 0.60131 0.00000 0.00000 -0.00038 -0.00038 0.60093 D41 -2.99652 0.00000 0.00000 0.00022 0.00022 -2.99630 D42 -1.13896 0.00000 0.00000 0.00013 0.00013 -1.13883 D43 -1.55615 0.00000 0.00000 0.00019 0.00019 -1.55596 D44 -2.78325 0.00000 0.00000 -0.00025 -0.00025 -2.78350 D45 -0.09789 0.00000 0.00000 0.00036 0.00036 -0.09754 D46 1.75966 0.00000 0.00000 0.00027 0.00027 1.75993 D47 1.34247 0.00000 0.00000 0.00033 0.00033 1.34280 D48 -0.57048 0.00000 0.00000 0.00127 0.00127 -0.56921 D49 -2.75135 0.00000 0.00000 0.00132 0.00132 -2.75003 D50 1.53460 0.00000 0.00000 0.00138 0.00138 1.53597 D51 3.01130 0.00000 0.00000 0.00070 0.00070 3.01200 D52 0.83043 0.00000 0.00000 0.00074 0.00074 0.83118 D53 -1.16681 0.00000 0.00000 0.00080 0.00080 -1.16600 D54 1.22135 0.00000 0.00000 0.00084 0.00084 1.22219 D55 -0.95953 0.00000 0.00000 0.00089 0.00089 -0.95864 D56 -2.95676 0.00000 0.00000 0.00095 0.00095 -2.95582 D57 1.33368 0.00000 0.00000 0.00076 0.00076 1.33444 D58 -0.84719 0.00000 0.00000 0.00080 0.00080 -0.84639 D59 -2.84443 0.00000 0.00000 0.00086 0.00086 -2.84357 D60 0.98623 0.00001 0.00000 0.00029 0.00029 0.98652 D61 3.02048 0.00000 0.00000 0.00032 0.00032 3.02080 D62 -1.13292 0.00000 0.00000 0.00018 0.00018 -1.13274 D63 0.90133 0.00000 0.00000 0.00021 0.00021 0.90154 D64 3.11353 0.00000 0.00000 0.00023 0.00023 3.11376 D65 -1.13541 0.00000 0.00000 0.00026 0.00026 -1.13514 D66 0.77642 0.00000 0.00000 0.00001 0.00001 0.77643 D67 -2.24013 0.00000 0.00000 -0.00079 -0.00079 -2.24092 D68 1.92795 0.00000 0.00000 -0.00076 -0.00076 1.92719 D69 -0.15761 0.00000 0.00000 -0.00079 -0.00079 -0.15840 D70 2.24028 0.00000 0.00000 0.00064 0.00064 2.24092 D71 -1.92794 0.00000 0.00000 0.00074 0.00074 -1.92719 D72 0.15770 0.00000 0.00000 0.00070 0.00070 0.15840 D73 0.00036 -0.00001 0.00000 -0.00036 -0.00036 0.00000 D74 -1.76569 0.00000 0.00000 -0.00010 -0.00010 -1.76578 D75 2.00978 0.00000 0.00000 -0.00002 -0.00002 2.00976 D76 1.76631 0.00000 0.00000 -0.00052 -0.00052 1.76578 D77 0.00026 0.00001 0.00000 -0.00026 -0.00026 0.00000 D78 -2.50746 0.00000 0.00000 -0.00019 -0.00019 -2.50765 D79 -2.00928 -0.00001 0.00000 -0.00048 -0.00048 -2.00976 D80 2.50786 0.00000 0.00000 -0.00021 -0.00021 2.50765 D81 0.00014 -0.00001 0.00000 -0.00014 -0.00014 0.00000 D82 -1.91046 0.00000 0.00000 0.00046 0.00046 -1.91000 D83 0.09836 0.00001 0.00000 0.00057 0.00057 0.09893 D84 2.69513 0.00000 0.00000 0.00068 0.00068 2.69580 D85 2.24073 -0.00001 0.00000 -0.00016 -0.00016 2.24057 D86 -1.56244 0.00000 0.00000 -0.00023 -0.00023 -1.56267 D87 1.91027 0.00000 0.00000 -0.00027 -0.00027 1.91000 D88 -0.09857 0.00000 0.00000 -0.00036 -0.00036 -0.09893 D89 -2.69555 0.00000 0.00000 -0.00025 -0.00025 -2.69580 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002941 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-8.066301D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RB3LYP|6-31G(d)|C9H12O2|DP2615|15- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.7191460193,0.7690220464,1.44 89941021|C,-1.1712179107,1.3664695162,0.1320973414|C,-2.1188573236,0.7 146500656,-0.6423354164|C,-2.1226490756,-0.6930414152,-0.6539537441|C, -1.1784544815,-1.3624794957,0.1096458473|C,-0.724502829,-0.7890900522, 1.4365991262|H,0.2666745839,1.1680454509,1.7119756377|H,-1.0665689269, 2.4470978473,0.046377189|H,-2.6866308878,1.2629063973,-1.3916320686|H, -2.6930935042,-1.2257766268,-1.4123587184|H,-1.0796005989,-2.442126172 4,0.0063790377|H,0.258052116,-1.1989369419,1.6951260828|C,2.4337945219 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 16:18:34 2017.