Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9768. 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 06-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2 \Endo B3YLP-6-31 G(d) Fragment TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=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=4,14=-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=1,14=-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 0.74395 -0.6889 -0.89295 C -1.13025 -1.36552 0.25702 C -0.83959 -0.72717 1.46056 C -0.79922 0.67219 1.48147 C -1.03522 1.35321 0.28471 C 0.73476 0.70979 -0.85246 H -0.44281 -1.29639 2.29773 H -1.02366 -2.44742 0.19734 H 0.4664 -1.30427 -1.73954 H -0.37024 1.19368 2.33321 H -0.88556 2.43182 0.26328 H 0.48552 1.3508 -1.69074 C -2.10189 -0.74076 -0.72354 H -1.90811 -1.11695 -1.73699 H -3.11483 -1.08552 -0.47326 C -2.06747 0.81591 -0.68911 H -1.88957 1.22658 -1.69198 H -3.05308 1.19401 -0.38597 O 1.80582 1.13418 -0.06375 O 1.79828 -1.154 -0.11665 C 2.58763 -0.01778 0.20885 H 2.84442 -0.0449 1.27196 H 3.50257 -0.00859 -0.40905 Add virtual bond connecting atoms C1 and C2 Dist= 4.35D+00. Add virtual bond connecting atoms C6 and C5 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3006 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3993 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0828 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.3894 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.393 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.5152 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4001 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.397 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.2 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0892 calculate D2E/DX2 analytically ! ! R14 R(5,16) 1.5174 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(6,19) 1.3962 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0982 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5574 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4186 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4213 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.094 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1041 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 105.912 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 90.8507 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 103.9127 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 126.0866 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 108.8691 calculate D2E/DX2 analytically ! ! A6 A(9,1,20) 116.1746 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 97.3027 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 100.6666 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 94.4537 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 118.8349 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 120.2632 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 115.9141 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.4849 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.0963 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 120.0795 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.0053 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.1724 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.2699 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 99.4574 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 118.4503 calculate D2E/DX2 analytically ! ! A21 A(4,5,16) 119.4767 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 99.7242 calculate D2E/DX2 analytically ! ! A23 A(6,5,16) 96.4317 calculate D2E/DX2 analytically ! ! A24 A(11,5,16) 115.5634 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.2144 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 124.7537 calculate D2E/DX2 analytically ! ! A27 A(1,6,19) 108.3692 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 92.3945 calculate D2E/DX2 analytically ! ! A29 A(5,6,19) 103.6676 calculate D2E/DX2 analytically ! ! A30 A(12,6,19) 115.6816 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 110.0475 calculate D2E/DX2 analytically ! ! A32 A(2,13,15) 108.3214 calculate D2E/DX2 analytically ! ! A33 A(2,13,16) 112.5596 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3875 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.0308 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2028 calculate D2E/DX2 analytically ! ! A37 A(5,16,13) 112.5279 calculate D2E/DX2 analytically ! ! A38 A(5,16,17) 110.0865 calculate D2E/DX2 analytically ! ! A39 A(5,16,18) 108.1454 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.926 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.291 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.5861 calculate D2E/DX2 analytically ! ! A43 A(6,19,21) 106.5285 calculate D2E/DX2 analytically ! ! A44 A(1,20,21) 106.3667 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.4022 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.6463 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.0222 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.4569 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.7989 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.4587 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -57.2142 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -178.474 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 64.0922 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 174.7047 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,8) 53.4449 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,13) -63.9889 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 57.4357 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,8) -63.824 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,13) 178.7422 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.4483 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -105.9218 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,19) 112.2488 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,5) 103.5623 calculate D2E/DX2 analytically ! ! D14 D(9,1,6,12) -2.8078 calculate D2E/DX2 analytically ! ! D15 D(9,1,6,19) -144.6371 calculate D2E/DX2 analytically ! ! D16 D(20,1,6,5) -110.7536 calculate D2E/DX2 analytically ! ! D17 D(20,1,6,12) 142.8762 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,19) 1.0469 calculate D2E/DX2 analytically ! ! D19 D(2,1,20,21) -122.8597 calculate D2E/DX2 analytically ! ! D20 D(6,1,20,21) -10.3309 calculate D2E/DX2 analytically ! ! D21 D(9,1,20,21) 139.1621 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 64.8437 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -101.9572 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,4) 171.3173 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,7) 4.5163 calculate D2E/DX2 analytically ! ! D26 D(13,2,3,4) -34.6777 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,7) 158.5213 calculate D2E/DX2 analytically ! ! D28 D(1,2,13,14) 55.471 calculate D2E/DX2 analytically ! ! D29 D(1,2,13,15) 170.2031 calculate D2E/DX2 analytically ! ! D30 D(1,2,13,16) -68.9497 calculate D2E/DX2 analytically ! ! D31 D(3,2,13,14) 156.6025 calculate D2E/DX2 analytically ! ! D32 D(3,2,13,15) -88.6654 calculate D2E/DX2 analytically ! ! D33 D(3,2,13,16) 32.1818 calculate D2E/DX2 analytically ! ! D34 D(8,2,13,14) -48.6667 calculate D2E/DX2 analytically ! ! D35 D(8,2,13,15) 66.0654 calculate D2E/DX2 analytically ! ! D36 D(8,2,13,16) -173.0874 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -0.8845 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,10) -166.7176 calculate D2E/DX2 analytically ! ! D39 D(7,3,4,5) 165.9188 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,10) 0.0856 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) -66.0179 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) -172.5773 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,16) 36.9617 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) 99.8009 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) -6.7585 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,16) -157.2195 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 56.6622 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -175.4291 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,19) -58.2639 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 177.8971 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) -54.1943 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,19) 62.971 calculate D2E/DX2 analytically ! ! D53 D(16,5,6,1) -64.7229 calculate D2E/DX2 analytically ! ! D54 D(16,5,6,12) 63.1858 calculate D2E/DX2 analytically ! ! D55 D(16,5,6,19) -179.649 calculate D2E/DX2 analytically ! ! D56 D(4,5,16,13) -35.6907 calculate D2E/DX2 analytically ! ! D57 D(4,5,16,17) -159.9812 calculate D2E/DX2 analytically ! ! D58 D(4,5,16,18) 85.1272 calculate D2E/DX2 analytically ! ! D59 D(6,5,16,13) 69.0034 calculate D2E/DX2 analytically ! ! D60 D(6,5,16,17) -55.287 calculate D2E/DX2 analytically ! ! D61 D(6,5,16,18) -170.1786 calculate D2E/DX2 analytically ! ! D62 D(11,5,16,13) 173.0282 calculate D2E/DX2 analytically ! ! D63 D(11,5,16,17) 48.7378 calculate D2E/DX2 analytically ! ! D64 D(11,5,16,18) -66.1539 calculate D2E/DX2 analytically ! ! D65 D(1,6,19,21) 8.6967 calculate D2E/DX2 analytically ! ! D66 D(5,6,19,21) 123.5124 calculate D2E/DX2 analytically ! ! D67 D(12,6,19,21) -137.0109 calculate D2E/DX2 analytically ! ! D68 D(2,13,16,5) 1.9479 calculate D2E/DX2 analytically ! ! D69 D(2,13,16,17) 125.7739 calculate D2E/DX2 analytically ! ! D70 D(2,13,16,18) -118.2108 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,5) -121.9297 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 1.8963 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.9117 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,5) 122.2886 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -113.8854 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 2.13 calculate D2E/DX2 analytically ! ! D77 D(6,19,21,20) -15.0284 calculate D2E/DX2 analytically ! ! D78 D(6,19,21,22) -133.88 calculate D2E/DX2 analytically ! ! D79 D(6,19,21,23) 104.4447 calculate D2E/DX2 analytically ! ! D80 D(1,20,21,19) 15.6484 calculate D2E/DX2 analytically ! ! D81 D(1,20,21,22) 134.6217 calculate D2E/DX2 analytically ! ! D82 D(1,20,21,23) -103.9674 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 0.743952 -0.688901 -0.892952 2 6 0 -1.130250 -1.365521 0.257022 3 6 0 -0.839593 -0.727174 1.460559 4 6 0 -0.799219 0.672191 1.481465 5 6 0 -1.035224 1.353207 0.284709 6 6 0 0.734763 0.709789 -0.852464 7 1 0 -0.442809 -1.296392 2.297734 8 1 0 -1.023660 -2.447423 0.197343 9 1 0 0.466395 -1.304269 -1.739541 10 1 0 -0.370244 1.193679 2.333214 11 1 0 -0.885560 2.431818 0.263276 12 1 0 0.485515 1.350802 -1.690743 13 6 0 -2.101886 -0.740764 -0.723541 14 1 0 -1.908114 -1.116953 -1.736989 15 1 0 -3.114825 -1.085520 -0.473262 16 6 0 -2.067473 0.815906 -0.689113 17 1 0 -1.889570 1.226578 -1.691975 18 1 0 -3.053075 1.194009 -0.385970 19 8 0 1.805815 1.134179 -0.063752 20 8 0 1.798281 -1.154001 -0.116651 21 6 0 2.587628 -0.017779 0.208854 22 1 0 2.844419 -0.044895 1.271958 23 1 0 3.502567 -0.008585 -0.409047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.300628 0.000000 3 C 2.836916 1.393007 0.000000 4 C 3.141943 2.400232 1.400103 0.000000 5 C 2.953398 2.720529 2.397682 1.397035 0.000000 6 C 1.399306 3.002690 3.145399 2.793159 2.200001 7 H 3.458023 2.154497 1.087340 2.160704 3.379882 8 H 2.721322 1.088777 2.142161 3.381026 3.801652 9 H 1.082787 2.557204 3.504181 3.985355 3.662598 10 H 3.897908 3.381965 2.161363 1.086943 2.159634 11 H 3.705544 3.805220 3.378584 2.141898 1.089156 12 H 2.205368 3.712532 4.000575 3.489120 2.493003 13 C 2.851348 1.515223 2.522669 2.924967 2.557157 14 H 2.815862 2.154748 3.393815 3.845664 3.309213 15 H 3.901744 2.133132 3.007450 3.503218 3.293425 16 C 3.195325 2.555813 2.917169 2.518041 1.517419 17 H 3.353049 3.330786 3.854617 3.401019 2.157133 18 H 4.268465 3.265255 3.464118 2.973125 2.132341 19 O 2.266880 3.869351 3.575800 3.063875 2.870697 20 O 1.389450 2.959842 3.102926 3.554709 3.804725 21 C 2.250227 3.954914 3.716968 3.683250 3.874327 22 H 3.084403 4.309541 3.751402 3.719436 4.240399 23 H 2.882178 4.873183 4.781856 4.747932 4.788248 6 7 8 9 10 6 C 0.000000 7 H 3.916017 0.000000 8 H 3.763261 2.464529 0.000000 9 H 2.217060 4.138394 2.697885 0.000000 10 H 3.406425 2.491381 4.271595 4.850468 0.000000 11 H 2.614518 4.270199 4.881640 4.449427 2.466411 12 H 1.084313 4.876204 4.502110 2.655588 4.116946 13 C 3.188621 3.491327 2.218847 2.818840 4.010537 14 H 3.332292 4.296313 2.508794 2.381887 4.926522 15 H 4.264535 3.855198 2.584079 3.804793 4.539139 16 C 2.808998 4.002823 3.539020 3.466847 3.486798 17 H 2.803386 4.937233 4.221091 3.458037 4.302509 18 H 3.847051 4.496427 4.209371 4.523297 3.819888 19 O 1.396183 4.067014 4.571867 3.247821 3.237934 20 O 2.268525 3.297274 3.120078 2.104821 4.026902 21 C 2.255850 3.896385 4.352551 3.154509 3.837909 22 H 3.087615 3.663923 4.678565 4.038582 3.604773 23 H 2.893686 4.954907 5.177101 3.559122 4.895314 11 12 13 14 15 11 H 0.000000 12 H 2.620426 0.000000 13 C 3.538154 3.464790 0.000000 14 H 4.200054 3.438228 1.098245 0.000000 15 H 4.228922 4.514463 1.098882 1.747611 0.000000 16 C 2.217010 2.794123 1.557431 2.204401 2.181504 17 H 2.506720 2.378332 2.203038 2.344037 2.886574 18 H 2.579111 3.774737 2.182215 2.911483 2.282035 19 O 3.005714 2.106470 4.384160 4.654093 5.413636 20 O 4.495047 3.236535 3.968675 4.045273 4.926507 21 C 4.250473 3.146484 4.835660 5.020576 5.841517 22 H 4.589585 4.036087 5.378864 5.726224 6.296132 23 H 5.065890 3.548701 5.660820 5.680438 6.704759 16 17 18 19 20 16 C 0.000000 17 H 1.098195 0.000000 18 H 1.098303 1.749415 0.000000 19 O 3.936335 4.039247 4.869930 0.000000 20 O 4.376334 4.663587 5.396419 2.288804 0.000000 21 C 4.813662 5.020645 5.799981 1.418645 1.421275 22 H 5.358494 5.728193 6.250124 2.062289 2.062221 23 H 5.637692 5.678615 6.665074 2.074634 2.074142 21 22 23 21 C 0.000000 22 H 1.094014 0.000000 23 H 1.104083 1.805618 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 -0.743952 0.688901 -0.892952 2 6 0 1.130250 1.365521 0.257022 3 6 0 0.839593 0.727174 1.460559 4 6 0 0.799219 -0.672191 1.481465 5 6 0 1.035224 -1.353207 0.284709 6 6 0 -0.734763 -0.709789 -0.852464 7 1 0 0.442809 1.296392 2.297734 8 1 0 1.023660 2.447423 0.197343 9 1 0 -0.466395 1.304269 -1.739541 10 1 0 0.370244 -1.193679 2.333214 11 1 0 0.885560 -2.431818 0.263276 12 1 0 -0.485515 -1.350802 -1.690743 13 6 0 2.101886 0.740764 -0.723541 14 1 0 1.908114 1.116953 -1.736989 15 1 0 3.114825 1.085520 -0.473262 16 6 0 2.067473 -0.815906 -0.689113 17 1 0 1.889570 -1.226578 -1.691975 18 1 0 3.053075 -1.194009 -0.385970 19 8 0 -1.805815 -1.134179 -0.063752 20 8 0 -1.798281 1.154001 -0.116651 21 6 0 -2.587628 0.017779 0.208854 22 1 0 -2.844419 0.044895 1.271958 23 1 0 -3.502567 0.008585 -0.409047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9595652 1.0005729 0.9290576 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.4845458449 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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) = -500.491269555 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0094 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= 1.45D-01 1.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.17D-02 6.10D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.49D-04 2.29D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-06 1.15D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-09 5.44D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 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 -- -19.16952 -19.16681 -10.28603 -10.24016 -10.23957 Alpha occ. eigenvalues -- -10.18767 -10.18678 -10.18535 -10.18501 -10.17002 Alpha occ. eigenvalues -- -10.16867 -1.10182 -1.00674 -0.83106 -0.76087 Alpha occ. eigenvalues -- -0.73618 -0.72884 -0.64076 -0.60816 -0.60499 Alpha occ. eigenvalues -- -0.58626 -0.52732 -0.50005 -0.49446 -0.47182 Alpha occ. eigenvalues -- -0.45353 -0.45118 -0.44049 -0.40695 -0.39565 Alpha occ. eigenvalues -- -0.38957 -0.37987 -0.36262 -0.35044 -0.34420 Alpha occ. eigenvalues -- -0.32982 -0.32135 -0.31707 -0.27351 -0.20036 Alpha occ. eigenvalues -- -0.18983 Alpha virt. eigenvalues -- -0.00345 0.01342 0.08177 0.10972 0.11253 Alpha virt. eigenvalues -- 0.12052 0.12942 0.13623 0.14685 0.15498 Alpha virt. eigenvalues -- 0.16962 0.17167 0.17565 0.17829 0.19773 Alpha virt. eigenvalues -- 0.20280 0.21143 0.24013 0.24395 0.24797 Alpha virt. eigenvalues -- 0.30801 0.30956 0.32572 0.36836 0.43265 Alpha virt. eigenvalues -- 0.47238 0.47559 0.48668 0.50565 0.53117 Alpha virt. eigenvalues -- 0.53235 0.54555 0.56787 0.57704 0.58051 Alpha virt. eigenvalues -- 0.58383 0.60466 0.62125 0.64673 0.65039 Alpha virt. eigenvalues -- 0.67916 0.69619 0.72698 0.73677 0.74840 Alpha virt. eigenvalues -- 0.76648 0.80308 0.81267 0.82557 0.83872 Alpha virt. eigenvalues -- 0.84494 0.84868 0.85867 0.86528 0.88232 Alpha virt. eigenvalues -- 0.88606 0.88912 0.89477 0.90190 0.91972 Alpha virt. eigenvalues -- 0.94947 0.96324 0.97012 0.98757 1.01906 Alpha virt. eigenvalues -- 1.04578 1.07592 1.11959 1.12550 1.14620 Alpha virt. eigenvalues -- 1.14836 1.19473 1.21331 1.25138 1.27475 Alpha virt. eigenvalues -- 1.32021 1.32511 1.40637 1.42917 1.45092 Alpha virt. eigenvalues -- 1.46944 1.48286 1.53439 1.56295 1.58456 Alpha virt. eigenvalues -- 1.63225 1.65031 1.69103 1.72789 1.74974 Alpha virt. eigenvalues -- 1.76339 1.79135 1.85735 1.86571 1.88506 Alpha virt. eigenvalues -- 1.90587 1.94280 1.96124 1.96392 1.98881 Alpha virt. eigenvalues -- 2.01539 2.02022 2.03098 2.04677 2.07120 Alpha virt. eigenvalues -- 2.11417 2.12281 2.18508 2.18632 2.23399 Alpha virt. eigenvalues -- 2.26415 2.27639 2.28682 2.31017 2.31584 Alpha virt. eigenvalues -- 2.37036 2.40760 2.43794 2.45888 2.46444 Alpha virt. eigenvalues -- 2.48404 2.51912 2.55120 2.58707 2.62149 Alpha virt. eigenvalues -- 2.64474 2.67341 2.68634 2.70145 2.74650 Alpha virt. eigenvalues -- 2.77702 2.79398 2.86981 2.89491 2.93701 Alpha virt. eigenvalues -- 3.11752 3.12955 4.01633 4.11734 4.12805 Alpha virt. eigenvalues -- 4.22789 4.28741 4.36132 4.38250 4.45192 Alpha virt. eigenvalues -- 4.51393 4.61159 4.87444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927963 0.130762 -0.011676 -0.030440 -0.007677 0.484055 2 C 0.130762 4.999670 0.546630 -0.042141 -0.022131 -0.005421 3 C -0.011676 0.546630 4.858538 0.536336 -0.040923 -0.026992 4 C -0.030440 -0.042141 0.536336 4.881104 0.535880 -0.019200 5 C -0.007677 -0.022131 -0.040923 0.535880 5.015769 0.142106 6 C 0.484055 -0.005421 -0.026992 -0.019200 0.142106 4.937744 7 H 0.000452 -0.049305 0.367128 -0.050516 0.005855 0.000275 8 H -0.009565 0.361955 -0.038523 0.007073 0.000194 0.000883 9 H 0.360689 -0.026000 -0.000118 0.001255 0.001776 -0.045660 10 H 0.000203 0.005816 -0.049610 0.367508 -0.048933 0.000202 11 H 0.001247 0.000258 0.007172 -0.038532 0.361496 -0.012047 12 H -0.045052 0.001711 0.001127 0.000389 -0.030750 0.359767 13 C -0.015212 0.372486 -0.025692 -0.029719 -0.035853 -0.009097 14 H -0.005830 -0.037648 0.003610 0.000865 0.001454 0.000693 15 H 0.002168 -0.034919 -0.005492 0.001803 0.002478 0.000392 16 C -0.010156 -0.036993 -0.029176 -0.024836 0.366257 -0.021940 17 H 0.000717 0.001827 0.000820 0.003915 -0.038183 -0.005311 18 H 0.000357 0.001946 0.002061 -0.005941 -0.033354 0.002492 19 O -0.040432 0.000050 0.002031 0.002092 -0.024802 0.234396 20 O 0.238409 -0.020438 0.001659 0.002956 -0.000182 -0.040454 21 C -0.062773 0.001094 0.001775 0.002120 0.001324 -0.063187 22 H 0.005049 0.000225 -0.000003 -0.000071 0.000301 0.004915 23 H 0.004430 -0.000113 0.000155 0.000199 -0.000135 0.004408 7 8 9 10 11 12 1 C 0.000452 -0.009565 0.360689 0.000203 0.001247 -0.045052 2 C -0.049305 0.361955 -0.026000 0.005816 0.000258 0.001711 3 C 0.367128 -0.038523 -0.000118 -0.049610 0.007172 0.001127 4 C -0.050516 0.007073 0.001255 0.367508 -0.038532 0.000389 5 C 0.005855 0.000194 0.001776 -0.048933 0.361496 -0.030750 6 C 0.000275 0.000883 -0.045660 0.000202 -0.012047 0.359767 7 H 0.612395 -0.007675 -0.000106 -0.007261 -0.000142 0.000012 8 H -0.007675 0.609946 0.000246 -0.000145 -0.000005 -0.000047 9 H -0.000106 0.000246 0.573263 0.000012 -0.000059 -0.000628 10 H -0.007261 -0.000145 0.000012 0.610529 -0.007581 -0.000107 11 H -0.000142 -0.000005 -0.000059 -0.007581 0.610098 -0.000084 12 H 0.000012 -0.000047 -0.000628 -0.000107 -0.000084 0.578773 13 C 0.005442 -0.052018 -0.001834 -0.000109 0.005289 0.000170 14 H -0.000184 -0.001160 0.007601 0.000016 -0.000170 -0.000551 15 H -0.000040 -0.000731 -0.000283 -0.000001 -0.000105 0.000017 16 C -0.000138 0.005268 0.000422 0.005377 -0.051359 -0.001674 17 H 0.000016 -0.000162 -0.000506 -0.000181 -0.001168 0.007898 18 H -0.000002 -0.000114 0.000014 -0.000040 -0.000871 -0.000298 19 O -0.000017 -0.000013 0.001983 0.000422 0.000858 -0.035406 20 O 0.000156 0.000669 -0.035566 -0.000008 -0.000018 0.001990 21 C 0.000090 -0.000070 0.005432 0.000122 -0.000105 0.005284 22 H 0.000088 0.000003 -0.000328 0.000087 0.000005 -0.000353 23 H -0.000001 0.000000 0.000762 0.000002 -0.000001 0.000857 13 14 15 16 17 18 1 C -0.015212 -0.005830 0.002168 -0.010156 0.000717 0.000357 2 C 0.372486 -0.037648 -0.034919 -0.036993 0.001827 0.001946 3 C -0.025692 0.003610 -0.005492 -0.029176 0.000820 0.002061 4 C -0.029719 0.000865 0.001803 -0.024836 0.003915 -0.005941 5 C -0.035853 0.001454 0.002478 0.366257 -0.038183 -0.033354 6 C -0.009097 0.000693 0.000392 -0.021940 -0.005311 0.002492 7 H 0.005442 -0.000184 -0.000040 -0.000138 0.000016 -0.000002 8 H -0.052018 -0.001160 -0.000731 0.005268 -0.000162 -0.000114 9 H -0.001834 0.007601 -0.000283 0.000422 -0.000506 0.000014 10 H -0.000109 0.000016 -0.000001 0.005377 -0.000181 -0.000040 11 H 0.005289 -0.000170 -0.000105 -0.051359 -0.001168 -0.000871 12 H 0.000170 -0.000551 0.000017 -0.001674 0.007898 -0.000298 13 C 5.068551 0.357763 0.368499 0.331763 -0.029243 -0.034777 14 H 0.357763 0.624414 -0.043661 -0.028710 -0.011364 0.004764 15 H 0.368499 -0.043661 0.603887 -0.035802 0.004662 -0.010541 16 C 0.331763 -0.028710 -0.035802 5.078865 0.357489 0.367675 17 H -0.029243 -0.011364 0.004662 0.357489 0.624025 -0.042612 18 H -0.034777 0.004764 -0.010541 0.367675 -0.042612 0.601151 19 O 0.000154 -0.000005 0.000000 0.000592 0.000135 -0.000027 20 O 0.000319 0.000131 -0.000022 0.000199 -0.000003 -0.000001 21 C 0.000000 -0.000010 0.000001 -0.000004 -0.000011 0.000001 22 H -0.000003 -0.000001 0.000000 -0.000006 -0.000001 0.000000 23 H 0.000003 0.000001 0.000000 0.000006 0.000000 0.000000 19 20 21 22 23 1 C -0.040432 0.238409 -0.062773 0.005049 0.004430 2 C 0.000050 -0.020438 0.001094 0.000225 -0.000113 3 C 0.002031 0.001659 0.001775 -0.000003 0.000155 4 C 0.002092 0.002956 0.002120 -0.000071 0.000199 5 C -0.024802 -0.000182 0.001324 0.000301 -0.000135 6 C 0.234396 -0.040454 -0.063187 0.004915 0.004408 7 H -0.000017 0.000156 0.000090 0.000088 -0.000001 8 H -0.000013 0.000669 -0.000070 0.000003 0.000000 9 H 0.001983 -0.035566 0.005432 -0.000328 0.000762 10 H 0.000422 -0.000008 0.000122 0.000087 0.000002 11 H 0.000858 -0.000018 -0.000105 0.000005 -0.000001 12 H -0.035406 0.001990 0.005284 -0.000353 0.000857 13 C 0.000154 0.000319 0.000000 -0.000003 0.000003 14 H -0.000005 0.000131 -0.000010 -0.000001 0.000001 15 H 0.000000 -0.000022 0.000001 0.000000 0.000000 16 C 0.000592 0.000199 -0.000004 -0.000006 0.000006 17 H 0.000135 -0.000003 -0.000011 -0.000001 0.000000 18 H -0.000027 -0.000001 0.000001 0.000000 0.000000 19 O 8.201746 -0.045694 0.266553 -0.035043 -0.049322 20 O -0.045694 8.190542 0.264016 -0.034454 -0.048928 21 C 0.266553 0.264016 4.654158 0.369442 0.346000 22 H -0.035043 -0.034454 0.369442 0.606667 -0.068527 23 H -0.049322 -0.048928 0.346000 -0.068527 0.683093 Mulliken charges: 1 1 C 0.082314 2 C -0.149323 3 C -0.100837 4 C -0.102101 5 C -0.151966 6 C 0.076984 7 H 0.123479 8 H 0.123992 9 H 0.157634 10 H 0.123678 11 H 0.125825 12 H 0.156954 13 C -0.276883 14 H 0.127981 15 H 0.147693 16 C -0.273118 17 H 0.127239 18 H 0.148117 19 O -0.480252 20 O -0.475277 21 C 0.208747 22 H 0.152007 23 H 0.127112 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.239948 2 C -0.025331 3 C 0.022641 4 C 0.021577 5 C -0.026141 6 C 0.233938 13 C -0.001209 16 C 0.002239 19 O -0.480252 20 O -0.475277 21 C 0.487866 APT charges: 1 1 C -0.372873 2 C -0.549198 3 C -0.458298 4 C -0.459754 5 C -0.552674 6 C -0.371019 7 H 0.491628 8 H 0.480568 9 H 0.472900 10 H 0.488549 11 H 0.474406 12 H 0.471177 13 C -0.930633 14 H 0.389357 15 H 0.580900 16 C -0.927753 17 H 0.393735 18 H 0.575139 19 O -0.298715 20 O -0.284849 21 C -0.633487 22 H 0.461887 23 H 0.559006 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100028 2 C -0.068630 3 C 0.033330 4 C 0.028795 5 C -0.078268 6 C 0.100158 13 C 0.039624 16 C 0.041121 19 O -0.298715 20 O -0.284849 21 C 0.387406 Electronic spatial extent (au): = 1483.4598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1209 Y= -0.0041 Z= -1.0406 Tot= 1.0476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5777 YY= -66.4719 ZZ= -62.0633 XY= -0.0415 XZ= -2.5513 YZ= 0.1247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4599 YY= -2.4343 ZZ= 1.9744 XY= -0.0415 XZ= -2.5513 YZ= 0.1247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0964 YYY= -0.0094 ZZZ= -1.1126 XYY= 4.2662 XXY= 0.3377 XXZ= 0.4487 XZZ= -11.0008 YZZ= 0.3575 YYZ= -2.2465 XYZ= -0.2420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.6872 YYYY= -452.9301 ZZZZ= -373.3390 XXXY= -1.4508 XXXZ= -17.5401 YYYX= 0.7039 YYYZ= 0.1530 ZZZX= -9.0767 ZZZY= -0.1427 XXYY= -280.6551 XXZZ= -254.5982 YYZZ= -134.1853 XXYZ= 0.2099 YYXZ= -0.6759 ZZXY= 0.0410 N-N= 6.494845458449D+02 E-N=-2.464014449135D+03 KE= 4.958095113076D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 169.545 0.709 174.071 22.270 -1.764 167.166 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 -0.006740827 -0.002447264 0.004129133 2 6 0.006740454 0.002425519 -0.004154212 3 6 0.000000232 0.000007951 0.000005658 4 6 0.000012025 -0.000014749 0.000011266 5 6 0.006078629 -0.002210501 -0.003947810 6 6 -0.006104741 0.002244202 0.003922254 7 1 0.000000563 -0.000002284 -0.000001659 8 1 0.000002004 -0.000000437 0.000001139 9 1 -0.000000344 0.000002408 0.000000319 10 1 -0.000003443 0.000002453 -0.000001394 11 1 0.000006529 -0.000001038 0.000000843 12 1 -0.000004041 0.000003048 0.000003239 13 6 0.000002285 -0.000006307 0.000008003 14 1 0.000001272 0.000000673 -0.000002032 15 1 0.000000502 -0.000001279 -0.000002652 16 6 0.000003070 0.000005814 0.000008791 17 1 0.000001123 0.000000342 -0.000001183 18 1 0.000000371 0.000001525 -0.000001658 19 8 0.000000476 0.000006041 -0.000000766 20 8 0.000008426 -0.000006202 0.000013887 21 6 0.000005620 -0.000007598 0.000006520 22 1 -0.000004294 -0.000002572 0.000000355 23 1 -0.000005890 0.000000257 0.000001961 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740827 RMS 0.001911684 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008033273 RMS 0.000887602 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 --- -0.03852 0.00067 0.00132 0.00204 0.00420 Eigenvalues --- 0.01356 0.01376 0.01472 0.01578 0.02019 Eigenvalues --- 0.02274 0.02413 0.02500 0.02852 0.03114 Eigenvalues --- 0.03576 0.04056 0.04256 0.04569 0.04711 Eigenvalues --- 0.04933 0.05243 0.05490 0.05684 0.07157 Eigenvalues --- 0.07350 0.08339 0.08372 0.08486 0.08995 Eigenvalues --- 0.09923 0.10406 0.10685 0.11677 0.11782 Eigenvalues --- 0.11880 0.13245 0.14458 0.18365 0.19157 Eigenvalues --- 0.24564 0.25392 0.26833 0.27795 0.28437 Eigenvalues --- 0.31318 0.32018 0.32417 0.32987 0.33225 Eigenvalues --- 0.33334 0.33565 0.34804 0.35314 0.35434 Eigenvalues --- 0.35735 0.35897 0.36315 0.36735 0.40069 Eigenvalues --- 0.40541 0.41782 0.43535 Eigenvectors required to have negative eigenvalues: R12 R1 D17 D15 D67 1 0.59736 0.56654 0.15704 -0.15519 -0.14548 D21 R2 D43 D26 D46 1 0.13775 -0.12301 -0.11539 0.11024 -0.10995 RFO step: Lambda0=2.095888416D-03 Lambda=-9.44696371D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02421363 RMS(Int)= 0.00086848 Iteration 2 RMS(Cart)= 0.00088635 RMS(Int)= 0.00050433 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00050433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34756 -0.00803 0.00000 -0.04624 -0.04604 4.30152 R2 2.64431 0.00053 0.00000 -0.02905 -0.02897 2.61533 R3 2.04617 0.00000 0.00000 -0.00189 -0.00189 2.04428 R4 2.62568 0.00001 0.00000 0.00810 0.00808 2.63376 R5 2.63240 -0.00011 0.00000 -0.01652 -0.01661 2.61580 R6 2.05749 0.00000 0.00000 0.00045 0.00045 2.05794 R7 2.86336 -0.00009 0.00000 -0.00027 -0.00029 2.86307 R8 2.64581 -0.00026 0.00000 0.01895 0.01914 2.66495 R9 2.05478 0.00000 0.00000 -0.00062 -0.00062 2.05415 R10 2.64001 -0.00011 0.00000 -0.02756 -0.02728 2.61273 R11 2.05403 0.00000 0.00000 0.00042 0.00042 2.05445 R12 4.15740 -0.00753 0.00000 0.20224 0.20184 4.35924 R13 2.05821 0.00000 0.00000 -0.00079 -0.00079 2.05742 R14 2.86751 -0.00012 0.00000 -0.00618 -0.00604 2.86146 R15 2.04905 0.00000 0.00000 -0.00580 -0.00580 2.04326 R16 2.63840 0.00000 0.00000 -0.00856 -0.00827 2.63013 R17 2.07538 0.00000 0.00000 0.00033 0.00033 2.07571 R18 2.07659 0.00000 0.00000 -0.00060 -0.00060 2.07598 R19 2.94312 -0.00025 0.00000 0.00041 0.00056 2.94368 R20 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 R21 2.07549 0.00000 0.00000 0.00106 0.00106 2.07655 R22 2.68085 0.00001 0.00000 0.00442 0.00423 2.68508 R23 2.68582 0.00001 0.00000 -0.00211 -0.00259 2.68323 R24 2.06739 0.00000 0.00000 -0.00068 -0.00068 2.06671 R25 2.08641 0.00000 0.00000 0.00077 0.00077 2.08719 A1 1.84851 0.00044 0.00000 0.02693 0.02663 1.87515 A2 1.58564 -0.00020 0.00000 -0.03418 -0.03430 1.55135 A3 1.81362 -0.00017 0.00000 -0.02477 -0.02479 1.78883 A4 2.20063 -0.00002 0.00000 0.01478 0.01484 2.21547 A5 1.90012 -0.00009 0.00000 -0.00030 0.00018 1.90030 A6 2.02763 0.00006 0.00000 0.00374 0.00282 2.03045 A7 1.69825 -0.00011 0.00000 0.00749 0.00780 1.70605 A8 1.75696 0.00020 0.00000 -0.02199 -0.02227 1.73469 A9 1.64853 -0.00011 0.00000 -0.00060 -0.00049 1.64804 A10 2.07406 -0.00009 0.00000 0.00129 0.00150 2.07556 A11 2.09899 0.00021 0.00000 0.00633 0.00582 2.10480 A12 2.02308 -0.00010 0.00000 -0.00113 -0.00105 2.02203 A13 2.06795 -0.00013 0.00000 -0.00056 -0.00075 2.06721 A14 2.09608 0.00006 0.00000 0.00058 0.00055 2.09662 A15 2.09578 0.00004 0.00000 -0.00486 -0.00486 2.09092 A16 2.05958 -0.00014 0.00000 0.00930 0.00954 2.06913 A17 2.09740 0.00004 0.00000 -0.00722 -0.00734 2.09007 A18 2.09911 0.00008 0.00000 -0.00232 -0.00245 2.09666 A19 1.73586 -0.00018 0.00000 -0.03894 -0.03860 1.69726 A20 2.06735 -0.00011 0.00000 0.01185 0.01067 2.07802 A21 2.08526 0.00025 0.00000 0.02104 0.01922 2.10449 A22 1.74052 0.00028 0.00000 -0.00464 -0.00442 1.73610 A23 1.68305 -0.00017 0.00000 -0.04023 -0.03985 1.64320 A24 2.01696 -0.00010 0.00000 0.00919 0.00810 2.02506 A25 1.88870 0.00031 0.00000 -0.02591 -0.02596 1.86274 A26 2.17736 -0.00002 0.00000 0.04494 0.04230 2.21966 A27 1.89140 -0.00006 0.00000 0.01192 0.01086 1.90226 A28 1.61259 -0.00013 0.00000 -0.05986 -0.05822 1.55437 A29 1.80934 -0.00014 0.00000 -0.02244 -0.02228 1.78706 A30 2.01903 0.00005 0.00000 0.01456 0.01136 2.03038 A31 1.92069 0.00003 0.00000 0.00111 0.00122 1.92191 A32 1.89057 0.00004 0.00000 -0.00328 -0.00333 1.88724 A33 1.96454 -0.00010 0.00000 0.00349 0.00339 1.96792 A34 1.83936 -0.00002 0.00000 -0.00076 -0.00077 1.83858 A35 1.93785 -0.00007 0.00000 -0.00103 -0.00098 1.93688 A36 1.90595 0.00013 0.00000 0.00010 0.00010 1.90605 A37 1.96398 -0.00015 0.00000 0.00456 0.00462 1.96860 A38 1.92137 0.00007 0.00000 0.00225 0.00213 1.92350 A39 1.88749 0.00003 0.00000 -0.00197 -0.00191 1.88559 A40 1.93602 -0.00008 0.00000 0.00083 0.00086 1.93689 A41 1.90749 0.00017 0.00000 -0.00221 -0.00230 1.90519 A42 1.84282 -0.00002 0.00000 -0.00415 -0.00414 1.83869 A43 1.85927 0.00004 0.00000 -0.01077 -0.01030 1.84898 A44 1.85645 0.00005 0.00000 -0.00718 -0.00732 1.84913 A45 1.87452 0.00009 0.00000 -0.00158 -0.00193 1.87259 A46 1.91369 0.00002 0.00000 -0.00200 -0.00188 1.91181 A47 1.92025 -0.00006 0.00000 -0.00277 -0.00271 1.91754 A48 1.91038 0.00001 0.00000 0.00198 0.00206 1.91244 A49 1.91635 -0.00006 0.00000 0.00273 0.00281 1.91916 A50 1.92787 0.00000 0.00000 0.00157 0.00156 1.92943 D1 -0.99858 -0.00007 0.00000 -0.00344 -0.00330 -1.00187 D2 -3.11496 0.00000 0.00000 -0.00122 -0.00128 -3.11624 D3 1.11862 0.00010 0.00000 0.00418 0.00390 1.12252 D4 3.04917 -0.00009 0.00000 -0.01297 -0.01238 3.03680 D5 0.93279 -0.00001 0.00000 -0.01075 -0.01036 0.92243 D6 -1.11682 0.00009 0.00000 -0.00535 -0.00518 -1.12200 D7 1.00244 -0.00007 0.00000 -0.00350 -0.00340 0.99904 D8 -1.11394 0.00001 0.00000 -0.00127 -0.00139 -1.11533 D9 3.11964 0.00010 0.00000 0.00412 0.00379 3.12343 D10 0.00782 0.00000 0.00000 -0.00136 -0.00135 0.00647 D11 -1.84868 -0.00007 0.00000 0.07518 0.07647 -1.77221 D12 1.95911 -0.00004 0.00000 -0.03428 -0.03451 1.92460 D13 1.80750 0.00009 0.00000 -0.01773 -0.01799 1.78951 D14 -0.04901 0.00002 0.00000 0.05881 0.05983 0.01083 D15 -2.52439 0.00005 0.00000 -0.05065 -0.05115 -2.57554 D16 -1.93302 0.00002 0.00000 0.01427 0.01428 -1.91874 D17 2.49366 -0.00005 0.00000 0.09081 0.09210 2.58576 D18 0.01827 -0.00002 0.00000 -0.01866 -0.01888 -0.00061 D19 -2.14431 -0.00031 0.00000 -0.01986 -0.01964 -2.16395 D20 -0.18031 0.00008 0.00000 -0.00117 -0.00115 -0.18146 D21 2.42884 -0.00001 0.00000 0.03171 0.03205 2.46088 D22 1.13174 -0.00026 0.00000 0.02009 0.02039 1.15213 D23 -1.77949 -0.00013 0.00000 0.04421 0.04437 -1.73512 D24 2.99005 -0.00012 0.00000 -0.00088 -0.00067 2.98938 D25 0.07883 0.00001 0.00000 0.02324 0.02331 0.10214 D26 -0.60524 -0.00010 0.00000 0.01476 0.01478 -0.59046 D27 2.76672 0.00003 0.00000 0.03888 0.03876 2.80548 D28 0.96815 0.00013 0.00000 -0.01865 -0.01884 0.94932 D29 2.97061 0.00015 0.00000 -0.02078 -0.02095 2.94965 D30 -1.20340 0.00028 0.00000 -0.02068 -0.02096 -1.22436 D31 2.73323 -0.00003 0.00000 -0.00899 -0.00881 2.72442 D32 -1.54750 -0.00002 0.00000 -0.01112 -0.01093 -1.55843 D33 0.56168 0.00011 0.00000 -0.01102 -0.01093 0.55074 D34 -0.84939 -0.00002 0.00000 0.00674 0.00676 -0.84264 D35 1.15306 0.00000 0.00000 0.00461 0.00464 1.15770 D36 -3.02095 0.00013 0.00000 0.00471 0.00463 -3.01631 D37 -0.01544 0.00002 0.00000 0.02341 0.02323 0.00780 D38 -2.90977 0.00015 0.00000 0.02476 0.02462 -2.88515 D39 2.89583 -0.00011 0.00000 0.00004 0.00007 2.89590 D40 0.00149 0.00002 0.00000 0.00138 0.00145 0.00295 D41 -1.15223 0.00034 0.00000 0.00442 0.00458 -1.14764 D42 -3.01204 0.00015 0.00000 0.02990 0.03014 -2.98190 D43 0.64510 0.00010 0.00000 -0.06110 -0.06144 0.58366 D44 1.74185 0.00020 0.00000 0.00236 0.00248 1.74434 D45 -0.11796 0.00001 0.00000 0.02783 0.02804 -0.08992 D46 -2.74400 -0.00004 0.00000 -0.06316 -0.06354 -2.80754 D47 0.98894 0.00008 0.00000 0.00045 0.00072 0.98966 D48 -3.06182 0.00009 0.00000 0.01483 0.01567 -3.04615 D49 -1.01690 0.00009 0.00000 0.00853 0.00899 -1.00791 D50 3.10489 0.00000 0.00000 -0.00014 -0.00034 3.10455 D51 -0.94587 0.00001 0.00000 0.01424 0.01461 -0.93126 D52 1.09905 0.00000 0.00000 0.00794 0.00793 1.10698 D53 -1.12963 -0.00009 0.00000 -0.00172 -0.00232 -1.13194 D54 1.10280 -0.00008 0.00000 0.01266 0.01263 1.11543 D55 -3.13547 -0.00009 0.00000 0.00636 0.00595 -3.12951 D56 -0.62292 -0.00010 0.00000 0.06085 0.06126 -0.56166 D57 -2.79220 0.00006 0.00000 0.05477 0.05513 -2.73706 D58 1.48575 0.00004 0.00000 0.05961 0.05999 1.54573 D59 1.20434 -0.00036 0.00000 -0.00418 -0.00431 1.20003 D60 -0.96494 -0.00019 0.00000 -0.01026 -0.01043 -0.97537 D61 -2.97018 -0.00021 0.00000 -0.00542 -0.00558 -2.97576 D62 3.01991 -0.00015 0.00000 -0.02824 -0.02827 2.99164 D63 0.85063 0.00001 0.00000 -0.03432 -0.03440 0.81624 D64 -1.15460 -0.00001 0.00000 -0.02948 -0.02955 -1.18415 D65 0.15179 -0.00005 0.00000 0.03033 0.03050 0.18229 D66 2.15570 0.00021 0.00000 -0.00479 -0.00496 2.15073 D67 -2.39129 0.00001 0.00000 -0.08113 -0.08027 -2.47156 D68 0.03400 -0.00002 0.00000 -0.02524 -0.02506 0.00894 D69 2.19517 -0.00010 0.00000 -0.01830 -0.01817 2.17700 D70 -2.06317 -0.00008 0.00000 -0.02418 -0.02406 -2.08723 D71 -2.12807 0.00007 0.00000 -0.02850 -0.02844 -2.15651 D72 0.03310 -0.00001 0.00000 -0.02157 -0.02155 0.01155 D73 2.05795 0.00002 0.00000 -0.02745 -0.02744 2.03051 D74 2.13434 0.00005 0.00000 -0.02705 -0.02700 2.10734 D75 -1.98767 -0.00003 0.00000 -0.02011 -0.02011 -2.00778 D76 0.03718 0.00000 0.00000 -0.02600 -0.02600 0.01117 D77 -0.26229 0.00008 0.00000 -0.03068 -0.03068 -0.29298 D78 -2.33665 0.00001 0.00000 -0.03103 -0.03099 -2.36764 D79 1.82290 0.00003 0.00000 -0.02990 -0.02997 1.79294 D80 0.27312 -0.00008 0.00000 0.01955 0.01947 0.29259 D81 2.34959 -0.00001 0.00000 0.01734 0.01724 2.36684 D82 -1.81457 -0.00003 0.00000 0.02227 0.02229 -1.79228 Item Value Threshold Converged? Maximum Force 0.008033 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.101803 0.001800 NO RMS Displacement 0.024538 0.001200 NO Predicted change in Energy= 5.918349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738790 -0.689986 -0.893076 2 6 0 -1.112000 -1.352887 0.254321 3 6 0 -0.824873 -0.721779 1.452371 4 6 0 -0.808608 0.688051 1.481828 5 6 0 -1.089096 1.376655 0.316184 6 6 0 0.762648 0.693700 -0.877963 7 1 0 -0.391186 -1.284364 2.275175 8 1 0 -0.987092 -2.432468 0.184593 9 1 0 0.432509 -1.325974 -1.712817 10 1 0 -0.359728 1.204884 2.326414 11 1 0 -0.933338 2.453821 0.287747 12 1 0 0.471168 1.360968 -1.677264 13 6 0 -2.086073 -0.735660 -0.728357 14 1 0 -1.882961 -1.103519 -1.743222 15 1 0 -3.093930 -1.098136 -0.484070 16 6 0 -2.077599 0.821511 -0.687581 17 1 0 -1.881870 1.239796 -1.683951 18 1 0 -3.079202 1.180544 -0.413022 19 8 0 1.812834 1.119792 -0.070078 20 8 0 1.776022 -1.167665 -0.094052 21 6 0 2.582802 -0.040326 0.213087 22 1 0 2.844557 -0.055417 1.274850 23 1 0 3.494060 -0.047561 -0.410981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.276265 0.000000 3 C 2.819074 1.384219 0.000000 4 C 3.151761 2.400885 1.410232 0.000000 5 C 3.012388 2.730339 2.400867 1.382597 0.000000 6 C 1.383974 2.997480 3.155037 2.835047 2.306809 7 H 3.415838 2.146653 1.087011 2.166578 3.377239 8 H 2.678859 1.089018 2.135422 3.384126 3.812760 9 H 1.081787 2.501173 3.458970 3.975226 3.706255 10 H 3.893891 3.376637 2.166181 1.087168 2.145346 11 H 3.751517 3.811044 3.384162 2.135259 1.088740 12 H 2.212009 3.688149 3.976452 3.474263 2.531502 13 C 2.830031 1.515072 2.519205 2.922976 2.558692 14 H 2.786994 2.155630 3.387785 3.842513 3.320036 15 H 3.876031 2.130296 3.006670 3.503986 3.283954 16 C 3.202952 2.558821 2.920695 2.516840 1.514222 17 H 3.349239 3.327401 3.847276 3.387990 2.155867 18 H 4.278598 3.276202 3.490061 2.998100 2.128550 19 O 2.259688 3.843700 3.559036 3.076812 2.938771 20 O 1.393724 2.914849 3.058578 3.550689 3.853668 21 C 2.246338 3.921235 3.689506 3.693494 3.937169 22 H 3.088176 4.287103 3.733667 3.733792 4.294589 23 H 2.869954 4.833455 4.751824 4.757815 4.854119 6 7 8 9 10 6 C 0.000000 7 H 3.896966 0.000000 8 H 3.736782 2.458409 0.000000 9 H 2.210216 4.072380 2.615294 0.000000 10 H 3.433521 2.489974 4.267471 4.832004 0.000000 11 H 2.708001 4.268234 4.887673 4.489392 2.458666 12 H 1.081244 4.833550 4.470256 2.687455 4.091966 13 C 3.190715 3.492123 2.218196 2.767831 4.009689 14 H 3.313293 4.290176 2.507022 2.326330 4.920457 15 H 4.270716 3.866902 2.581921 3.741323 4.547371 16 C 2.849488 4.007071 3.540942 3.458821 3.490304 17 H 2.818034 4.926277 4.216350 3.455482 4.289658 18 H 3.900384 4.530740 4.217574 4.506020 3.860135 19 O 1.391806 4.017198 4.530231 3.253561 3.235806 20 O 2.259673 3.213043 3.051585 2.109618 4.006129 21 C 2.245472 3.826806 4.297359 3.160024 3.830820 22 H 3.087090 3.602914 4.639026 4.044557 3.600220 23 H 2.868476 4.882647 5.111087 3.564015 4.890156 11 12 13 14 15 11 H 0.000000 12 H 2.651081 0.000000 13 C 3.540346 3.440313 0.000000 14 H 4.204912 3.408807 1.098419 0.000000 15 H 4.228505 4.492307 1.098563 1.746980 0.000000 16 C 2.219241 2.786879 1.557728 2.204088 2.181603 17 H 2.502232 2.356165 2.203925 2.344064 2.893913 18 H 2.591725 3.773061 2.181188 2.901271 2.279836 19 O 3.073944 2.107435 4.367781 4.626167 5.400641 20 O 4.538894 3.256254 3.937607 4.013979 4.886039 21 C 4.311564 3.161653 4.813336 4.990046 5.816380 22 H 4.641459 4.044020 5.365322 5.705848 6.280660 23 H 5.132931 3.567254 5.631349 5.639349 6.671631 16 17 18 19 20 16 C 0.000000 17 H 1.098192 0.000000 18 H 1.098862 1.747105 0.000000 19 O 3.950411 4.033588 4.904419 0.000000 20 O 4.377156 4.658736 5.402688 2.287879 0.000000 21 C 4.824241 5.017048 5.825876 1.420882 1.419902 22 H 5.371011 5.724613 6.282311 2.062619 2.062221 23 H 5.645810 5.672598 6.687004 2.074957 2.075266 21 22 23 21 C 0.000000 22 H 1.093656 0.000000 23 H 1.104492 1.806638 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 -0.750317 0.695882 -0.880872 2 6 0 1.087884 1.364378 0.283393 3 6 0 0.809341 0.703695 1.467443 4 6 0 0.815875 -0.706522 1.467298 5 6 0 1.109113 -1.365874 0.287959 6 6 0 -0.751777 -0.688021 -0.894822 7 1 0 0.365445 1.241794 2.301108 8 1 0 0.945601 2.443025 0.236105 9 1 0 -0.453231 1.353810 -1.686560 10 1 0 0.374244 -1.248164 2.300077 11 1 0 0.970865 -2.444583 0.236667 12 1 0 -0.448407 -1.333559 -1.707433 13 6 0 2.073203 0.783749 -0.710317 14 1 0 1.865579 1.169505 -1.717596 15 1 0 3.074712 1.157262 -0.456728 16 6 0 2.089897 -0.773868 -0.702222 17 1 0 1.902366 -1.174249 -1.707484 18 1 0 3.096800 -1.122348 -0.433510 19 8 0 -1.796054 -1.147905 -0.097879 20 8 0 -1.796268 1.139847 -0.073812 21 6 0 -2.585110 -0.006587 0.208213 22 1 0 -2.848561 -0.018027 1.269602 23 1 0 -3.495490 -0.000983 -0.417150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9549568 1.0009602 0.9291901 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5034472732 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Endo B3YLP-6-31 G(d) Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.011380 0.000406 -0.006834 Ang= -1.52 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) = -500.490590195 A.U. after 13 cycles NFock= 13 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 -0.000648324 -0.001680994 0.000407911 2 6 0.000465893 0.000000881 -0.000804329 3 6 -0.000012632 0.000314965 0.000426563 4 6 0.000505031 -0.000580411 0.000832344 5 6 0.000928893 0.000147874 -0.001539084 6 6 -0.000666755 0.001238434 0.000509113 7 1 -0.000076325 -0.000006017 0.000048143 8 1 -0.000014061 0.000010817 0.000028548 9 1 0.000165617 0.000082892 -0.000133828 10 1 -0.000094774 0.000005564 0.000051185 11 1 -0.000171382 0.000098530 0.000092856 12 1 -0.000240071 0.000089208 -0.000113058 13 6 -0.000160363 0.000006822 0.000097460 14 1 -0.000031395 0.000010022 0.000006120 15 1 -0.000025893 0.000016960 0.000023776 16 6 -0.000256370 -0.000031241 -0.000069973 17 1 0.000037784 -0.000006645 0.000006867 18 1 0.000011705 -0.000009578 -0.000060787 19 8 0.000285211 0.000160857 0.000330893 20 8 -0.000003821 -0.000010819 -0.000162109 21 6 0.000014962 0.000155159 0.000019824 22 1 0.000024593 -0.000003488 0.000014670 23 1 -0.000037526 -0.000009793 -0.000013105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680994 RMS 0.000415601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064140 RMS 0.000168999 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 --- -0.03659 0.00064 0.00129 0.00268 0.00428 Eigenvalues --- 0.01358 0.01377 0.01475 0.01581 0.02021 Eigenvalues --- 0.02271 0.02412 0.02499 0.02865 0.03085 Eigenvalues --- 0.03576 0.04056 0.04247 0.04563 0.04706 Eigenvalues --- 0.04929 0.05222 0.05483 0.05676 0.07155 Eigenvalues --- 0.07350 0.08337 0.08370 0.08485 0.08990 Eigenvalues --- 0.09922 0.10406 0.10684 0.11676 0.11781 Eigenvalues --- 0.11877 0.13240 0.14449 0.18356 0.19160 Eigenvalues --- 0.24561 0.25390 0.26831 0.27793 0.28435 Eigenvalues --- 0.31330 0.32019 0.32418 0.32992 0.33228 Eigenvalues --- 0.33351 0.33574 0.34810 0.35315 0.35434 Eigenvalues --- 0.35735 0.35904 0.36317 0.36735 0.40071 Eigenvalues --- 0.40541 0.41780 0.43574 Eigenvectors required to have negative eigenvalues: R1 R12 D17 D15 D67 1 0.58827 0.57559 0.16087 -0.16022 -0.14313 D21 R2 D43 D26 D56 1 0.14182 -0.11732 -0.11553 0.11387 0.10982 RFO step: Lambda0=4.239935783D-05 Lambda=-4.56317673D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00967357 RMS(Int)= 0.00005393 Iteration 2 RMS(Cart)= 0.00006327 RMS(Int)= 0.00001933 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30152 -0.00048 0.00000 0.06067 0.06066 4.36218 R2 2.61533 0.00106 0.00000 -0.00038 -0.00039 2.61494 R3 2.04428 0.00001 0.00000 -0.00088 -0.00088 2.04340 R4 2.63376 -0.00011 0.00000 -0.00244 -0.00243 2.63133 R5 2.61580 0.00052 0.00000 -0.00303 -0.00302 2.61277 R6 2.05794 -0.00001 0.00000 -0.00022 -0.00022 2.05773 R7 2.86307 0.00014 0.00000 -0.00111 -0.00109 2.86198 R8 2.66495 -0.00018 0.00000 0.00191 0.00190 2.66685 R9 2.05415 0.00001 0.00000 0.00018 0.00018 2.05434 R10 2.61273 0.00096 0.00000 0.00131 0.00130 2.61403 R11 2.05445 0.00000 0.00000 -0.00023 -0.00023 2.05421 R12 4.35924 -0.00100 0.00000 -0.02671 -0.02671 4.33252 R13 2.05742 0.00007 0.00000 0.00041 0.00041 2.05783 R14 2.86146 0.00022 0.00000 0.00101 0.00102 2.86248 R15 2.04326 0.00020 0.00000 0.00071 0.00071 2.04396 R16 2.63013 0.00033 0.00000 0.00305 0.00305 2.63318 R17 2.07571 -0.00002 0.00000 -0.00018 -0.00018 2.07553 R18 2.07598 0.00002 0.00000 0.00039 0.00039 2.07637 R19 2.94368 0.00007 0.00000 -0.00023 -0.00019 2.94349 R20 2.07528 0.00000 0.00000 0.00024 0.00024 2.07552 R21 2.07655 -0.00003 0.00000 -0.00034 -0.00034 2.07621 R22 2.68508 0.00009 0.00000 -0.00122 -0.00123 2.68385 R23 2.68323 0.00028 0.00000 0.00147 0.00147 2.68469 R24 2.06671 0.00002 0.00000 -0.00025 -0.00025 2.06646 R25 2.08719 -0.00002 0.00000 0.00012 0.00012 2.08731 A1 1.87515 -0.00015 0.00000 -0.00990 -0.00991 1.86523 A2 1.55135 0.00014 0.00000 -0.00579 -0.00573 1.54562 A3 1.78883 0.00018 0.00000 -0.00304 -0.00304 1.78579 A4 2.21547 -0.00005 0.00000 0.00654 0.00643 2.22190 A5 1.90030 -0.00011 0.00000 0.00147 0.00143 1.90173 A6 2.03045 0.00008 0.00000 0.00260 0.00253 2.03298 A7 1.70605 0.00001 0.00000 -0.01029 -0.01026 1.69579 A8 1.73469 0.00002 0.00000 0.00346 0.00347 1.73816 A9 1.64804 0.00004 0.00000 -0.00620 -0.00621 1.64183 A10 2.07556 -0.00005 0.00000 0.00163 0.00160 2.07716 A11 2.10480 -0.00001 0.00000 0.00219 0.00212 2.10693 A12 2.02203 0.00003 0.00000 0.00183 0.00183 2.02385 A13 2.06721 0.00004 0.00000 0.00222 0.00224 2.06945 A14 2.09662 0.00000 0.00000 -0.00021 -0.00023 2.09640 A15 2.09092 -0.00004 0.00000 -0.00073 -0.00075 2.09017 A16 2.06913 -0.00009 0.00000 -0.00104 -0.00104 2.06809 A17 2.09007 0.00005 0.00000 0.00041 0.00041 2.09048 A18 2.09666 0.00006 0.00000 0.00019 0.00019 2.09685 A19 1.69726 -0.00001 0.00000 0.00446 0.00448 1.70174 A20 2.07802 0.00000 0.00000 -0.00167 -0.00168 2.07634 A21 2.10449 -0.00006 0.00000 0.00076 0.00072 2.10520 A22 1.73610 0.00002 0.00000 -0.00128 -0.00128 1.73482 A23 1.64320 0.00009 0.00000 0.00367 0.00366 1.64686 A24 2.02506 0.00002 0.00000 -0.00192 -0.00190 2.02316 A25 1.86274 0.00010 0.00000 0.00858 0.00856 1.87130 A26 2.21966 -0.00003 0.00000 -0.00118 -0.00119 2.21847 A27 1.90226 -0.00007 0.00000 -0.00153 -0.00151 1.90075 A28 1.55437 -0.00013 0.00000 -0.00436 -0.00435 1.55002 A29 1.78706 0.00005 0.00000 -0.00262 -0.00260 1.78446 A30 2.03038 0.00010 0.00000 0.00181 0.00180 2.03218 A31 1.92191 -0.00001 0.00000 0.00086 0.00085 1.92276 A32 1.88724 -0.00002 0.00000 -0.00108 -0.00108 1.88616 A33 1.96792 0.00008 0.00000 0.00117 0.00118 1.96910 A34 1.83858 0.00001 0.00000 -0.00055 -0.00054 1.83804 A35 1.93688 -0.00005 0.00000 -0.00002 -0.00001 1.93686 A36 1.90605 -0.00001 0.00000 -0.00055 -0.00056 1.90549 A37 1.96860 0.00000 0.00000 0.00037 0.00037 1.96897 A38 1.92350 -0.00002 0.00000 -0.00084 -0.00083 1.92267 A39 1.88559 0.00004 0.00000 0.00034 0.00034 1.88593 A40 1.93689 0.00002 0.00000 -0.00029 -0.00029 1.93660 A41 1.90519 -0.00003 0.00000 0.00061 0.00061 1.90580 A42 1.83869 0.00000 0.00000 -0.00019 -0.00019 1.83850 A43 1.84898 -0.00011 0.00000 -0.00191 -0.00195 1.84703 A44 1.84913 0.00005 0.00000 -0.00236 -0.00238 1.84675 A45 1.87259 0.00025 0.00000 -0.00034 -0.00037 1.87222 A46 1.91181 -0.00005 0.00000 0.00053 0.00053 1.91234 A47 1.91754 -0.00006 0.00000 0.00094 0.00095 1.91849 A48 1.91244 -0.00005 0.00000 -0.00048 -0.00047 1.91197 A49 1.91916 -0.00008 0.00000 -0.00143 -0.00142 1.91774 A50 1.92943 0.00001 0.00000 0.00074 0.00074 1.93017 D1 -1.00187 -0.00004 0.00000 0.00417 0.00412 -0.99775 D2 -3.11624 0.00001 0.00000 0.00440 0.00438 -3.11186 D3 1.12252 -0.00004 0.00000 0.00332 0.00332 1.12584 D4 3.03680 -0.00001 0.00000 0.00163 0.00157 3.03837 D5 0.92243 0.00003 0.00000 0.00186 0.00184 0.92426 D6 -1.12200 -0.00001 0.00000 0.00079 0.00078 -1.12122 D7 0.99904 -0.00014 0.00000 0.00061 0.00058 0.99962 D8 -1.11533 -0.00009 0.00000 0.00084 0.00084 -1.11448 D9 3.12343 -0.00014 0.00000 -0.00024 -0.00022 3.12321 D10 0.00647 -0.00003 0.00000 -0.00488 -0.00487 0.00160 D11 -1.77221 0.00007 0.00000 -0.00568 -0.00566 -1.77787 D12 1.92460 0.00004 0.00000 -0.00448 -0.00447 1.92013 D13 1.78951 0.00001 0.00000 -0.01776 -0.01781 1.77170 D14 0.01083 0.00011 0.00000 -0.01857 -0.01860 -0.00777 D15 -2.57554 0.00008 0.00000 -0.01737 -0.01741 -2.59295 D16 -1.91874 -0.00011 0.00000 0.00272 0.00271 -1.91602 D17 2.58576 -0.00001 0.00000 0.00191 0.00193 2.58769 D18 -0.00061 -0.00004 0.00000 0.00311 0.00312 0.00251 D19 -2.16395 0.00020 0.00000 0.00158 0.00159 -2.16235 D20 -0.18146 0.00007 0.00000 -0.01044 -0.01043 -0.19189 D21 2.46088 -0.00008 0.00000 0.00909 0.00907 2.46995 D22 1.15213 -0.00001 0.00000 -0.00152 -0.00153 1.15060 D23 -1.73512 -0.00003 0.00000 -0.00704 -0.00704 -1.74217 D24 2.98938 0.00000 0.00000 -0.00324 -0.00324 2.98615 D25 0.10214 -0.00002 0.00000 -0.00875 -0.00875 0.09338 D26 -0.59046 -0.00006 0.00000 0.01173 0.01174 -0.57872 D27 2.80548 -0.00008 0.00000 0.00621 0.00622 2.81170 D28 0.94932 0.00002 0.00000 0.01298 0.01297 0.96229 D29 2.94965 0.00002 0.00000 0.01218 0.01217 2.96183 D30 -1.22436 0.00004 0.00000 0.01149 0.01148 -1.21288 D31 2.72442 0.00006 0.00000 -0.00256 -0.00256 2.72185 D32 -1.55843 0.00006 0.00000 -0.00335 -0.00336 -1.56179 D33 0.55074 0.00008 0.00000 -0.00404 -0.00406 0.54669 D34 -0.84264 -0.00002 0.00000 0.01192 0.01192 -0.83072 D35 1.15770 -0.00002 0.00000 0.01112 0.01113 1.16882 D36 -3.01631 0.00000 0.00000 0.01043 0.01043 -3.00588 D37 0.00780 0.00003 0.00000 -0.00995 -0.00995 -0.00215 D38 -2.88515 -0.00006 0.00000 -0.00804 -0.00804 -2.89319 D39 2.89590 0.00006 0.00000 -0.00438 -0.00438 2.89152 D40 0.00295 -0.00004 0.00000 -0.00247 -0.00247 0.00048 D41 -1.14764 -0.00009 0.00000 -0.00649 -0.00650 -1.15414 D42 -2.98190 -0.00011 0.00000 -0.00723 -0.00724 -2.98914 D43 0.58366 0.00000 0.00000 0.00079 0.00078 0.58445 D44 1.74434 0.00000 0.00000 -0.00838 -0.00838 1.73596 D45 -0.08992 -0.00001 0.00000 -0.00912 -0.00912 -0.09904 D46 -2.80754 0.00009 0.00000 -0.00110 -0.00110 -2.80864 D47 0.98966 0.00003 0.00000 0.00578 0.00581 0.99547 D48 -3.04615 -0.00002 0.00000 0.00479 0.00479 -3.04136 D49 -1.00791 0.00006 0.00000 0.00537 0.00538 -1.00253 D50 3.10455 0.00003 0.00000 0.00493 0.00495 3.10950 D51 -0.93126 -0.00002 0.00000 0.00394 0.00393 -0.92733 D52 1.10698 0.00006 0.00000 0.00451 0.00452 1.11150 D53 -1.13194 0.00008 0.00000 0.00357 0.00360 -1.12834 D54 1.11543 0.00002 0.00000 0.00258 0.00258 1.11801 D55 -3.12951 0.00010 0.00000 0.00315 0.00317 -3.12634 D56 -0.56166 -0.00001 0.00000 0.00620 0.00620 -0.55547 D57 -2.73706 -0.00003 0.00000 0.00695 0.00694 -2.73012 D58 1.54573 -0.00003 0.00000 0.00743 0.00742 1.55315 D59 1.20003 0.00002 0.00000 0.01385 0.01387 1.21390 D60 -0.97537 0.00001 0.00000 0.01460 0.01461 -0.96076 D61 -2.97576 0.00000 0.00000 0.01508 0.01509 -2.96067 D62 2.99164 0.00009 0.00000 0.01395 0.01396 3.00559 D63 0.81624 0.00008 0.00000 0.01471 0.01470 0.83094 D64 -1.18415 0.00008 0.00000 0.01518 0.01518 -1.16897 D65 0.18229 0.00001 0.00000 0.00572 0.00572 0.18801 D66 2.15073 0.00011 0.00000 0.01357 0.01356 2.16429 D67 -2.47156 0.00002 0.00000 0.00770 0.00770 -2.46387 D68 0.00894 0.00000 0.00000 -0.00411 -0.00412 0.00482 D69 2.17700 -0.00001 0.00000 -0.00516 -0.00517 2.17184 D70 -2.08723 -0.00002 0.00000 -0.00520 -0.00520 -2.09243 D71 -2.15651 0.00000 0.00000 -0.00609 -0.00610 -2.16262 D72 0.01155 -0.00002 0.00000 -0.00715 -0.00715 0.00440 D73 2.03051 -0.00003 0.00000 -0.00718 -0.00718 2.02332 D74 2.10734 0.00002 0.00000 -0.00510 -0.00510 2.10223 D75 -2.00778 0.00001 0.00000 -0.00615 -0.00615 -2.01393 D76 0.01117 0.00000 0.00000 -0.00618 -0.00618 0.00499 D77 -0.29298 0.00000 0.00000 -0.01225 -0.01224 -0.30522 D78 -2.36764 -0.00005 0.00000 -0.01177 -0.01177 -2.37940 D79 1.79294 0.00001 0.00000 -0.01363 -0.01364 1.77930 D80 0.29259 0.00001 0.00000 0.01412 0.01412 0.30671 D81 2.36684 0.00006 0.00000 0.01429 0.01429 2.38113 D82 -1.79228 -0.00001 0.00000 0.01398 0.01399 -1.77829 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.032320 0.001800 NO RMS Displacement 0.009685 0.001200 NO Predicted change in Energy=-1.822024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749019 -0.684237 -0.900163 2 6 0 -1.127346 -1.360237 0.262089 3 6 0 -0.829547 -0.726063 1.454051 4 6 0 -0.807597 0.684749 1.480822 5 6 0 -1.082656 1.371303 0.311864 6 6 0 0.762521 0.699163 -0.871308 7 1 0 -0.396337 -1.288168 2.277563 8 1 0 -1.004195 -2.439956 0.193180 9 1 0 0.437931 -1.319672 -1.717906 10 1 0 -0.357303 1.201728 2.324405 11 1 0 -0.928591 2.448959 0.284486 12 1 0 0.469592 1.371353 -1.666450 13 6 0 -2.094308 -0.739022 -0.724204 14 1 0 -1.895960 -1.115043 -1.736912 15 1 0 -3.105692 -1.090274 -0.477184 16 6 0 -2.071697 0.818132 -0.693272 17 1 0 -1.866343 1.227961 -1.691359 18 1 0 -3.071132 1.188677 -0.426946 19 8 0 1.808272 1.123491 -0.054014 20 8 0 1.782840 -1.163573 -0.099951 21 6 0 2.586705 -0.034355 0.211487 22 1 0 2.857315 -0.058803 1.270718 23 1 0 3.492339 -0.032131 -0.420863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308365 0.000000 3 C 2.834774 1.382619 0.000000 4 C 3.156939 2.401982 1.411236 0.000000 5 C 3.008203 2.732359 2.401583 1.383285 0.000000 6 C 1.383767 3.016175 3.158044 2.828073 2.292672 7 H 3.431402 2.145158 1.087108 2.167102 3.377542 8 H 2.711403 1.088902 2.134884 3.385329 3.813914 9 H 1.081322 2.524305 3.467014 3.975035 3.697770 10 H 3.895978 3.377836 2.167235 1.087044 2.145976 11 H 3.746289 3.814444 3.385035 2.135018 1.088958 12 H 2.211498 3.705545 3.977995 3.465251 2.514598 13 C 2.849293 1.514496 2.518845 2.923164 2.559365 14 H 2.807429 2.155665 3.386855 3.844164 3.322780 15 H 3.899048 2.129145 3.007184 3.502247 3.282474 16 C 3.202554 2.559259 2.922067 2.518417 1.514760 17 H 3.335058 3.325785 3.845356 3.388031 2.155832 18 H 4.280805 3.278725 3.497010 3.002850 2.129138 19 O 2.259616 3.858326 3.557134 3.064472 2.924508 20 O 1.392440 2.939206 3.070978 3.553238 3.847890 21 C 2.243925 3.943944 3.700432 3.694537 3.930669 22 H 3.090114 4.311449 3.751240 3.745477 4.299765 23 H 2.860205 4.855077 4.761884 4.756025 4.841187 6 7 8 9 10 6 C 0.000000 7 H 3.899721 0.000000 8 H 3.756127 2.457796 0.000000 9 H 2.213094 4.081761 2.643296 0.000000 10 H 3.423325 2.490642 4.268776 4.830128 0.000000 11 H 2.693975 4.268697 4.890352 4.481020 2.458297 12 H 1.081618 4.835093 4.489582 2.691703 4.079149 13 C 3.201794 3.492172 2.218810 2.781516 4.009702 14 H 3.332887 4.288922 2.505174 2.342921 4.922315 15 H 4.280244 3.868901 2.585986 3.761553 4.544867 16 C 2.842295 4.008639 3.541256 3.452291 3.491800 17 H 2.804110 4.923836 4.212886 3.435232 4.290017 18 H 3.890241 4.539124 4.221820 4.502434 3.864579 19 O 1.393420 4.014057 4.546343 3.258131 3.217563 20 O 2.259608 3.227524 3.079390 2.109722 4.006540 21 C 2.244580 3.839174 4.322246 3.160985 3.828773 22 H 3.090462 3.620957 4.662857 4.046614 3.610119 23 H 2.861747 4.897033 5.137459 3.559423 4.886577 11 12 13 14 15 11 H 0.000000 12 H 2.631027 0.000000 13 C 3.541126 3.451825 0.000000 14 H 4.209984 3.432633 1.098323 0.000000 15 H 4.224462 4.500736 1.098770 1.746706 0.000000 16 C 2.218626 2.776919 1.557625 2.203913 2.181250 17 H 2.504830 2.340465 2.203720 2.343634 2.895586 18 H 2.585523 3.755858 2.181414 2.898994 2.279766 19 O 3.059716 2.110320 4.375870 4.643761 5.406189 20 O 4.533215 3.256438 3.949964 4.026856 4.903614 21 C 4.304588 3.159878 4.825345 5.005839 5.830319 22 H 4.647000 4.046421 5.381541 5.723208 6.298933 23 H 5.118392 3.557844 5.639355 5.651411 6.682578 16 17 18 19 20 16 C 0.000000 17 H 1.098320 0.000000 18 H 1.098682 1.746940 0.000000 19 O 3.944117 4.024252 4.894069 0.000000 20 O 4.374545 4.644196 5.403799 2.287667 0.000000 21 C 4.821414 5.004388 5.823617 1.420231 1.420678 22 H 5.377865 5.722116 6.291641 2.062335 2.062462 23 H 5.635215 5.649554 6.676043 2.075119 2.074977 21 22 23 21 C 0.000000 22 H 1.093526 0.000000 23 H 1.104556 1.807045 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 -0.756504 0.689979 -0.892404 2 6 0 1.110889 1.367158 0.283531 3 6 0 0.818118 0.710886 1.464728 4 6 0 0.811118 -0.700327 1.468924 5 6 0 1.095147 -1.365149 0.289595 6 6 0 -0.755351 -0.693771 -0.885673 7 1 0 0.377770 1.255128 2.296412 8 1 0 0.976375 2.446475 0.231678 9 1 0 -0.451000 1.341670 -1.699389 10 1 0 0.365120 -1.235472 2.303412 11 1 0 0.952578 -2.443802 0.244757 12 1 0 -0.454147 -1.350018 -1.690976 13 6 0 2.085823 0.772076 -0.710994 14 1 0 1.884958 1.162119 -1.717886 15 1 0 3.093060 1.130033 -0.456759 16 6 0 2.079710 -0.785526 -0.704976 17 1 0 1.880167 -1.181497 -1.709812 18 1 0 3.082638 -1.149668 -0.442986 19 8 0 -1.797718 -1.142172 -0.076953 20 8 0 -1.796516 1.145475 -0.086311 21 6 0 -2.588790 0.002965 0.205749 22 1 0 -2.861178 0.007604 1.264797 23 1 0 -3.493432 0.001254 -0.428019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538587 0.9987969 0.9272215 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1287317460 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Endo B3YLP-6-31 G(d) Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003124 -0.000311 0.002309 Ang= 0.45 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) = -500.490584411 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116578 0.000066541 0.000111221 2 6 0.000172781 -0.000018896 -0.000176400 3 6 0.000086170 0.000019207 0.000022610 4 6 -0.000001539 0.000042137 -0.000106115 5 6 0.000036124 0.000036912 0.000050571 6 6 -0.000043845 -0.000030484 -0.000004677 7 1 -0.000022379 -0.000001435 0.000006855 8 1 0.000006699 -0.000006938 -0.000004670 9 1 -0.000069518 -0.000017327 0.000002764 10 1 -0.000031117 0.000003020 0.000011057 11 1 0.000015427 -0.000007232 -0.000005581 12 1 -0.000028223 -0.000003964 0.000053467 13 6 -0.000007934 0.000004688 -0.000002963 14 1 0.000012598 -0.000001068 0.000006385 15 1 0.000005954 -0.000004303 -0.000005370 16 6 -0.000001435 -0.000005071 -0.000003026 17 1 -0.000001631 -0.000006481 0.000004039 18 1 -0.000000710 -0.000000124 0.000007777 19 8 0.000032074 0.000019370 -0.000063123 20 8 0.000034320 -0.000058441 0.000042678 21 6 -0.000065831 -0.000029158 0.000050625 22 1 -0.000002648 -0.000006582 0.000009189 23 1 -0.000008758 0.000005631 -0.000007311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176400 RMS 0.000047003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249103 RMS 0.000026986 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03546 0.00039 0.00132 0.00323 0.00455 Eigenvalues --- 0.01360 0.01379 0.01475 0.01582 0.02025 Eigenvalues --- 0.02270 0.02412 0.02499 0.02888 0.03077 Eigenvalues --- 0.03576 0.04056 0.04245 0.04563 0.04707 Eigenvalues --- 0.04930 0.05221 0.05485 0.05676 0.07157 Eigenvalues --- 0.07350 0.08341 0.08370 0.08487 0.08993 Eigenvalues --- 0.09924 0.10406 0.10684 0.11676 0.11782 Eigenvalues --- 0.11878 0.13240 0.14449 0.18358 0.19167 Eigenvalues --- 0.24562 0.25389 0.26828 0.27792 0.28434 Eigenvalues --- 0.31331 0.32019 0.32418 0.32993 0.33229 Eigenvalues --- 0.33354 0.33574 0.34811 0.35315 0.35434 Eigenvalues --- 0.35735 0.35905 0.36318 0.36737 0.40080 Eigenvalues --- 0.40541 0.41780 0.43577 Eigenvectors required to have negative eigenvalues: R12 R1 D17 D15 D67 1 0.58606 0.56953 0.16582 -0.16222 -0.15097 D21 R2 D43 D26 D56 1 0.14479 -0.11811 -0.11744 0.11383 0.11062 RFO step: Lambda0=5.650187317D-07 Lambda=-5.37383420D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00395827 RMS(Int)= 0.00000850 Iteration 2 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36218 -0.00025 0.00000 -0.01712 -0.01712 4.34506 R2 2.61494 -0.00003 0.00000 -0.00064 -0.00064 2.61430 R3 2.04340 0.00003 0.00000 0.00019 0.00019 2.04360 R4 2.63133 0.00004 0.00000 0.00110 0.00110 2.63243 R5 2.61277 0.00005 0.00000 0.00046 0.00046 2.61323 R6 2.05773 0.00001 0.00000 0.00006 0.00006 2.05778 R7 2.86198 0.00000 0.00000 0.00031 0.00031 2.86229 R8 2.66685 0.00003 0.00000 0.00037 0.00037 2.66722 R9 2.05434 0.00000 0.00000 -0.00007 -0.00007 2.05426 R10 2.61403 -0.00007 0.00000 -0.00104 -0.00104 2.61299 R11 2.05421 0.00000 0.00000 0.00007 0.00007 2.05429 R12 4.33252 -0.00007 0.00000 0.01804 0.01804 4.35056 R13 2.05783 0.00000 0.00000 -0.00007 -0.00007 2.05776 R14 2.86248 0.00001 0.00000 -0.00037 -0.00037 2.86211 R15 2.04396 -0.00003 0.00000 -0.00044 -0.00044 2.04353 R16 2.63318 -0.00001 0.00000 -0.00128 -0.00128 2.63190 R17 2.07553 0.00000 0.00000 -0.00003 -0.00003 2.07549 R18 2.07637 0.00000 0.00000 -0.00010 -0.00010 2.07627 R19 2.94349 0.00001 0.00000 0.00009 0.00008 2.94357 R20 2.07552 -0.00001 0.00000 0.00002 0.00002 2.07555 R21 2.07621 0.00000 0.00000 0.00009 0.00009 2.07630 R22 2.68385 0.00001 0.00000 0.00061 0.00061 2.68446 R23 2.68469 -0.00003 0.00000 -0.00044 -0.00044 2.68425 R24 2.06646 0.00001 0.00000 0.00007 0.00007 2.06653 R25 2.08731 0.00000 0.00000 -0.00004 -0.00004 2.08726 A1 1.86523 0.00004 0.00000 0.00389 0.00389 1.86913 A2 1.54562 -0.00004 0.00000 0.00089 0.00089 1.54651 A3 1.78579 -0.00004 0.00000 -0.00142 -0.00142 1.78437 A4 2.22190 -0.00001 0.00000 -0.00126 -0.00127 2.22064 A5 1.90173 0.00002 0.00000 -0.00029 -0.00029 1.90144 A6 2.03298 0.00000 0.00000 -0.00042 -0.00042 2.03256 A7 1.69579 -0.00002 0.00000 0.00331 0.00331 1.69910 A8 1.73816 0.00000 0.00000 -0.00229 -0.00230 1.73587 A9 1.64183 0.00001 0.00000 0.00315 0.00315 1.64498 A10 2.07716 0.00002 0.00000 -0.00022 -0.00022 2.07695 A11 2.10693 -0.00002 0.00000 -0.00137 -0.00139 2.10554 A12 2.02385 0.00000 0.00000 -0.00016 -0.00016 2.02369 A13 2.06945 -0.00001 0.00000 -0.00073 -0.00073 2.06872 A14 2.09640 0.00001 0.00000 0.00043 0.00043 2.09683 A15 2.09017 0.00001 0.00000 0.00012 0.00012 2.09029 A16 2.06809 0.00002 0.00000 0.00100 0.00101 2.06910 A17 2.09048 -0.00002 0.00000 -0.00028 -0.00028 2.09019 A18 2.09685 -0.00001 0.00000 -0.00030 -0.00030 2.09655 A19 1.70174 -0.00003 0.00000 -0.00379 -0.00379 1.69795 A20 2.07634 0.00000 0.00000 0.00070 0.00070 2.07704 A21 2.10520 0.00000 0.00000 0.00133 0.00132 2.10652 A22 1.73482 0.00003 0.00000 0.00151 0.00151 1.73632 A23 1.64686 -0.00001 0.00000 -0.00378 -0.00378 1.64308 A24 2.02316 0.00001 0.00000 0.00055 0.00054 2.02370 A25 1.87130 0.00000 0.00000 -0.00362 -0.00362 1.86768 A26 2.21847 0.00001 0.00000 0.00264 0.00262 2.22108 A27 1.90075 0.00000 0.00000 0.00085 0.00084 1.90159 A28 1.55002 -0.00001 0.00000 -0.00416 -0.00416 1.54586 A29 1.78446 0.00000 0.00000 0.00067 0.00067 1.78513 A30 2.03218 0.00000 0.00000 0.00060 0.00059 2.03277 A31 1.92276 -0.00001 0.00000 0.00011 0.00012 1.92287 A32 1.88616 0.00000 0.00000 -0.00044 -0.00043 1.88573 A33 1.96910 0.00001 0.00000 0.00009 0.00008 1.96918 A34 1.83804 0.00000 0.00000 0.00033 0.00033 1.83837 A35 1.93686 0.00000 0.00000 -0.00024 -0.00024 1.93663 A36 1.90549 0.00000 0.00000 0.00015 0.00015 1.90564 A37 1.96897 0.00001 0.00000 0.00018 0.00017 1.96914 A38 1.92267 0.00001 0.00000 -0.00014 -0.00013 1.92254 A39 1.88593 -0.00001 0.00000 0.00034 0.00034 1.88627 A40 1.93660 -0.00002 0.00000 0.00008 0.00009 1.93668 A41 1.90580 0.00001 0.00000 -0.00009 -0.00009 1.90570 A42 1.83850 0.00000 0.00000 -0.00041 -0.00041 1.83809 A43 1.84703 -0.00001 0.00000 0.00006 0.00006 1.84709 A44 1.84675 -0.00004 0.00000 0.00037 0.00037 1.84712 A45 1.87222 0.00003 0.00000 0.00034 0.00033 1.87256 A46 1.91234 0.00001 0.00000 -0.00020 -0.00020 1.91214 A47 1.91849 -0.00002 0.00000 -0.00063 -0.00063 1.91786 A48 1.91197 0.00000 0.00000 0.00033 0.00033 1.91230 A49 1.91774 -0.00002 0.00000 0.00024 0.00024 1.91798 A50 1.93017 0.00001 0.00000 -0.00006 -0.00006 1.93011 D1 -0.99775 0.00001 0.00000 0.00223 0.00223 -0.99552 D2 -3.11186 -0.00001 0.00000 0.00212 0.00213 -3.10973 D3 1.12584 -0.00001 0.00000 0.00196 0.00197 1.12781 D4 3.03837 0.00002 0.00000 0.00242 0.00242 3.04079 D5 0.92426 0.00001 0.00000 0.00232 0.00232 0.92658 D6 -1.12122 0.00000 0.00000 0.00216 0.00216 -1.11906 D7 0.99962 0.00003 0.00000 0.00276 0.00276 1.00238 D8 -1.11448 0.00002 0.00000 0.00266 0.00266 -1.11182 D9 3.12321 0.00001 0.00000 0.00250 0.00250 3.12572 D10 0.00160 0.00000 0.00000 -0.00282 -0.00282 -0.00122 D11 -1.77787 0.00001 0.00000 0.00454 0.00455 -1.77332 D12 1.92013 0.00000 0.00000 -0.00340 -0.00340 1.91674 D13 1.77170 -0.00002 0.00000 0.00104 0.00104 1.77274 D14 -0.00777 -0.00001 0.00000 0.00841 0.00841 0.00064 D15 -2.59295 -0.00002 0.00000 0.00047 0.00047 -2.59248 D16 -1.91602 0.00002 0.00000 -0.00291 -0.00291 -1.91894 D17 2.58769 0.00003 0.00000 0.00445 0.00446 2.59215 D18 0.00251 0.00002 0.00000 -0.00349 -0.00349 -0.00098 D19 -2.16235 -0.00003 0.00000 0.00130 0.00130 -2.16105 D20 -0.19189 0.00000 0.00000 0.00490 0.00490 -0.18699 D21 2.46995 0.00003 0.00000 0.00112 0.00112 2.47108 D22 1.15060 0.00001 0.00000 0.00227 0.00227 1.15287 D23 -1.74217 -0.00001 0.00000 0.00308 0.00308 -1.73908 D24 2.98615 0.00000 0.00000 0.00152 0.00152 2.98767 D25 0.09338 -0.00001 0.00000 0.00233 0.00233 0.09572 D26 -0.57872 0.00001 0.00000 -0.00321 -0.00321 -0.58193 D27 2.81170 -0.00001 0.00000 -0.00240 -0.00240 2.80931 D28 0.96229 0.00001 0.00000 0.00124 0.00124 0.96352 D29 2.96183 0.00000 0.00000 0.00145 0.00145 2.96328 D30 -1.21288 0.00001 0.00000 0.00140 0.00140 -1.21148 D31 2.72185 -0.00001 0.00000 0.00683 0.00683 2.72868 D32 -1.56179 -0.00001 0.00000 0.00704 0.00704 -1.55475 D33 0.54669 -0.00001 0.00000 0.00699 0.00699 0.55368 D34 -0.83072 0.00000 0.00000 0.00223 0.00223 -0.82849 D35 1.16882 0.00000 0.00000 0.00245 0.00245 1.17127 D36 -3.00588 0.00000 0.00000 0.00239 0.00239 -3.00349 D37 -0.00215 0.00000 0.00000 0.00190 0.00190 -0.00025 D38 -2.89319 -0.00001 0.00000 0.00008 0.00008 -2.89312 D39 2.89152 0.00001 0.00000 0.00114 0.00114 2.89266 D40 0.00048 0.00001 0.00000 -0.00069 -0.00069 -0.00021 D41 -1.15414 0.00003 0.00000 0.00239 0.00239 -1.15175 D42 -2.98914 0.00002 0.00000 0.00272 0.00272 -2.98642 D43 0.58445 0.00000 0.00000 -0.00414 -0.00414 0.58031 D44 1.73596 0.00004 0.00000 0.00423 0.00423 1.74018 D45 -0.09904 0.00002 0.00000 0.00456 0.00456 -0.09448 D46 -2.80864 0.00000 0.00000 -0.00230 -0.00230 -2.81094 D47 0.99547 0.00000 0.00000 0.00205 0.00204 0.99751 D48 -3.04136 0.00000 0.00000 0.00248 0.00249 -3.03887 D49 -1.00253 0.00000 0.00000 0.00218 0.00219 -1.00034 D50 3.10950 0.00000 0.00000 0.00213 0.00212 3.11162 D51 -0.92733 0.00000 0.00000 0.00256 0.00257 -0.92476 D52 1.11150 0.00000 0.00000 0.00226 0.00226 1.11377 D53 -1.12834 0.00001 0.00000 0.00209 0.00208 -1.12626 D54 1.11801 0.00001 0.00000 0.00253 0.00253 1.12054 D55 -3.12634 0.00001 0.00000 0.00223 0.00222 -3.12411 D56 -0.55547 0.00000 0.00000 0.00788 0.00788 -0.54758 D57 -2.73012 0.00001 0.00000 0.00775 0.00775 -2.72237 D58 1.55315 0.00001 0.00000 0.00811 0.00811 1.56127 D59 1.21390 -0.00004 0.00000 0.00134 0.00134 1.21523 D60 -0.96076 -0.00003 0.00000 0.00120 0.00120 -0.95956 D61 -2.96067 -0.00003 0.00000 0.00157 0.00156 -2.95910 D62 3.00559 -0.00001 0.00000 0.00119 0.00119 3.00679 D63 0.83094 0.00000 0.00000 0.00105 0.00105 0.83200 D64 -1.16897 0.00000 0.00000 0.00142 0.00142 -1.16755 D65 0.18801 -0.00003 0.00000 0.00051 0.00051 0.18852 D66 2.16429 -0.00003 0.00000 -0.00292 -0.00293 2.16136 D67 -2.46387 -0.00004 0.00000 -0.00720 -0.00719 -2.47106 D68 0.00482 -0.00001 0.00000 -0.00868 -0.00868 -0.00386 D69 2.17184 -0.00001 0.00000 -0.00866 -0.00866 2.16318 D70 -2.09243 -0.00001 0.00000 -0.00916 -0.00916 -2.10159 D71 -2.16262 0.00000 0.00000 -0.00871 -0.00871 -2.17133 D72 0.00440 0.00000 0.00000 -0.00869 -0.00869 -0.00429 D73 2.02332 0.00000 0.00000 -0.00920 -0.00919 2.01413 D74 2.10223 0.00000 0.00000 -0.00907 -0.00907 2.09317 D75 -2.01393 0.00000 0.00000 -0.00905 -0.00905 -2.02298 D76 0.00499 0.00000 0.00000 -0.00955 -0.00955 -0.00456 D77 -0.30522 0.00002 0.00000 0.00253 0.00253 -0.30269 D78 -2.37940 0.00000 0.00000 0.00205 0.00205 -2.37735 D79 1.77930 0.00000 0.00000 0.00266 0.00266 1.78196 D80 0.30671 -0.00002 0.00000 -0.00461 -0.00461 0.30210 D81 2.38113 0.00000 0.00000 -0.00447 -0.00447 2.37665 D82 -1.77829 0.00000 0.00000 -0.00418 -0.00418 -1.78247 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.017635 0.001800 NO RMS Displacement 0.003959 0.001200 NO Predicted change in Energy=-2.410777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746320 -0.683915 -0.900756 2 6 0 -1.120714 -1.357910 0.259727 3 6 0 -0.825622 -0.724393 1.452996 4 6 0 -0.809108 0.686667 1.480972 5 6 0 -1.088363 1.374098 0.314175 6 6 0 0.765035 0.699107 -0.873057 7 1 0 -0.389952 -1.285615 2.275761 8 1 0 -0.994863 -2.437284 0.189844 9 1 0 0.433994 -1.317810 -1.719358 10 1 0 -0.360955 1.204407 2.325279 11 1 0 -0.936069 2.451972 0.287037 12 1 0 0.470014 1.373839 -1.664952 13 6 0 -2.093145 -0.739036 -0.722906 14 1 0 -1.899001 -1.115795 -1.736136 15 1 0 -3.102698 -1.091488 -0.470405 16 6 0 -2.072489 0.818229 -0.693998 17 1 0 -1.863606 1.227042 -1.691783 18 1 0 -3.073627 1.187885 -0.432682 19 8 0 1.810493 1.121065 -0.055315 20 8 0 1.780592 -1.166284 -0.101941 21 6 0 2.585550 -0.038938 0.212371 22 1 0 2.852939 -0.063958 1.272443 23 1 0 3.493106 -0.037905 -0.417180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299306 0.000000 3 C 2.830687 1.382864 0.000000 4 C 3.157606 2.401839 1.411434 0.000000 5 C 3.012895 2.732742 2.402001 1.382736 0.000000 6 C 1.383426 3.011739 3.157065 2.831878 2.302219 7 H 3.426867 2.145608 1.087070 2.167320 3.377820 8 H 2.701006 1.088931 2.134992 3.385349 3.814556 9 H 1.081425 2.517043 3.464477 3.975593 3.701242 10 H 3.898605 3.377751 2.167271 1.087083 2.145333 11 H 3.751676 3.814452 3.385403 2.134925 1.088918 12 H 2.212395 3.700981 3.975280 3.464852 2.519024 13 C 2.845563 1.514660 2.518209 2.922064 2.559386 14 H 2.807509 2.155881 3.387610 3.845324 3.325729 15 H 3.894388 2.128927 3.003215 3.497179 3.279059 16 C 3.200761 2.559502 2.923002 2.518717 1.514565 17 H 3.330045 3.322990 3.843845 3.386790 2.155574 18 H 4.279571 3.282434 3.502301 3.006881 2.129259 19 O 2.259467 3.851824 3.553846 3.067766 2.933243 20 O 1.393020 2.930035 3.066830 3.556063 3.854555 21 C 2.244508 3.934251 3.693927 3.695883 3.937597 22 H 3.089496 4.299980 3.741735 3.743996 4.303503 23 H 2.862867 4.846437 4.756073 4.757838 4.849586 6 7 8 9 10 6 C 0.000000 7 H 3.897200 0.000000 8 H 3.750193 2.458314 0.000000 9 H 2.212186 4.079326 2.634371 0.000000 10 H 3.428197 2.490682 4.268938 4.832453 0.000000 11 H 2.704091 4.268820 4.890576 4.484858 2.457968 12 H 1.081388 4.831300 4.484506 2.692440 4.079358 13 C 3.203121 3.491650 2.218871 2.777468 4.008601 14 H 3.337043 4.289684 2.504636 2.341786 4.923821 15 H 4.281088 3.864984 2.586516 3.757565 4.539178 16 C 2.845662 4.009558 3.541302 3.449128 3.492065 17 H 2.803352 4.922043 4.209813 3.428703 4.288970 18 H 3.894632 4.544884 4.225004 4.498605 3.868489 19 O 1.392744 4.008489 4.537838 3.257591 3.223253 20 O 2.259571 3.221641 3.066550 2.110053 4.012206 21 C 2.244357 3.829542 4.309516 3.161690 3.833037 22 H 3.089463 3.607691 4.648685 4.046518 3.611969 23 H 2.862409 4.887417 5.125169 3.562582 4.890624 11 12 13 14 15 11 H 0.000000 12 H 2.636228 0.000000 13 C 3.541375 3.452748 0.000000 14 H 4.213007 3.437379 1.098305 0.000000 15 H 4.221861 4.502117 1.098717 1.746869 0.000000 16 C 2.218783 2.777728 1.557670 2.203769 2.181363 17 H 2.505296 2.338387 2.203831 2.343524 2.898741 18 H 2.585549 3.756389 2.181422 2.895804 2.279871 19 O 3.071176 2.109908 4.375391 4.646402 5.404363 20 O 4.541291 3.257736 3.946387 4.026481 4.897742 21 C 4.314163 3.161609 4.822351 5.006746 5.824964 22 H 4.653762 4.046465 5.375955 5.721787 6.289908 23 H 5.129619 3.562168 5.638373 5.654760 6.679633 16 17 18 19 20 16 C 0.000000 17 H 1.098333 0.000000 18 H 1.098731 1.746717 0.000000 19 O 3.946793 4.023465 4.899133 0.000000 20 O 4.374363 4.640667 5.405085 2.288020 0.000000 21 C 4.822195 5.002349 5.826446 1.420554 1.420444 22 H 5.376335 5.718314 6.292753 2.062501 2.062519 23 H 5.637857 5.649696 6.680178 2.074932 2.074926 21 22 23 21 C 0.000000 22 H 1.093561 0.000000 23 H 1.104533 1.807019 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 -0.755416 0.691501 -0.889588 2 6 0 1.100951 1.366193 0.287486 3 6 0 0.812554 0.704682 1.467123 4 6 0 0.814586 -0.706750 1.466356 5 6 0 1.104506 -1.366546 0.286282 6 6 0 -0.755953 -0.691925 -0.890065 7 1 0 0.368377 1.243258 2.300408 8 1 0 0.960993 2.445020 0.239369 9 1 0 -0.450317 1.345985 -1.694600 10 1 0 0.372106 -1.247421 2.299204 11 1 0 0.966459 -2.445552 0.236964 12 1 0 -0.450962 -1.346454 -1.695031 13 6 0 2.082825 0.780289 -0.705911 14 1 0 1.885158 1.175023 -1.711588 15 1 0 3.087294 1.140760 -0.444604 16 6 0 2.082639 -0.777378 -0.708728 17 1 0 1.880558 -1.168494 -1.714972 18 1 0 3.088191 -1.139094 -0.453314 19 8 0 -1.796910 -1.144149 -0.082825 20 8 0 -1.797070 1.143871 -0.082853 21 6 0 -2.587551 -0.000122 0.207112 22 1 0 -2.856733 -0.000213 1.267026 23 1 0 -3.494131 -0.000257 -0.423845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535470 0.9991459 0.9274954 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1623199411 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Endo B3YLP-6-31 G(d) Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002190 0.000095 -0.001095 Ang= -0.28 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) = -500.490586379 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000003011 -0.000049983 0.000014487 2 6 0.000000226 0.000013421 0.000017224 3 6 -0.000013567 0.000019708 -0.000013983 4 6 0.000013905 -0.000026033 0.000021868 5 6 0.000051215 -0.000001068 -0.000043193 6 6 -0.000034401 0.000005844 0.000022407 7 1 0.000000711 0.000001020 -0.000001015 8 1 -0.000000943 0.000002767 0.000004118 9 1 0.000021036 0.000007809 -0.000011466 10 1 -0.000005828 -0.000000527 0.000002082 11 1 -0.000014376 0.000006545 0.000011056 12 1 -0.000016066 0.000006650 0.000002539 13 6 0.000001169 0.000003131 0.000004787 14 1 0.000007596 0.000002870 -0.000002505 15 1 -0.000003450 0.000000197 -0.000006194 16 6 -0.000012842 -0.000000107 -0.000023503 17 1 -0.000006961 0.000001098 -0.000004606 18 1 0.000001238 -0.000010324 0.000007523 19 8 0.000027472 0.000005921 0.000010312 20 8 -0.000021354 0.000000243 -0.000017936 21 6 0.000006361 0.000013614 -0.000003567 22 1 -0.000002964 -0.000000619 0.000002316 23 1 0.000004831 -0.000002178 0.000007247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051215 RMS 0.000015237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029096 RMS 0.000006549 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03513 0.00052 0.00129 0.00330 0.00456 Eigenvalues --- 0.01361 0.01379 0.01476 0.01581 0.02025 Eigenvalues --- 0.02269 0.02412 0.02499 0.02893 0.03077 Eigenvalues --- 0.03575 0.04056 0.04245 0.04563 0.04706 Eigenvalues --- 0.04930 0.05218 0.05486 0.05672 0.07156 Eigenvalues --- 0.07350 0.08341 0.08370 0.08486 0.08993 Eigenvalues --- 0.09925 0.10406 0.10684 0.11676 0.11781 Eigenvalues --- 0.11878 0.13240 0.14449 0.18355 0.19167 Eigenvalues --- 0.24561 0.25388 0.26829 0.27792 0.28435 Eigenvalues --- 0.31331 0.32019 0.32418 0.32996 0.33229 Eigenvalues --- 0.33355 0.33574 0.34811 0.35315 0.35434 Eigenvalues --- 0.35735 0.35905 0.36318 0.36738 0.40081 Eigenvalues --- 0.40541 0.41779 0.43576 Eigenvectors required to have negative eigenvalues: R12 R1 D17 D15 D67 1 0.58188 0.57443 0.16606 -0.16110 -0.15071 D21 R2 D43 D26 D33 1 0.14433 -0.11772 -0.11698 0.11476 -0.11287 RFO step: Lambda0=2.024588610D-08 Lambda=-3.72430548D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170587 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34506 0.00000 0.00000 0.00335 0.00335 4.34841 R2 2.61430 0.00002 0.00000 -0.00002 -0.00002 2.61427 R3 2.04360 0.00000 0.00000 -0.00004 -0.00004 2.04356 R4 2.63243 -0.00002 0.00000 -0.00035 -0.00035 2.63208 R5 2.61323 -0.00001 0.00000 -0.00015 -0.00015 2.61308 R6 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05778 R7 2.86229 0.00000 0.00000 -0.00005 -0.00005 2.86224 R8 2.66722 -0.00002 0.00000 -0.00003 -0.00003 2.66719 R9 2.05426 0.00000 0.00000 0.00002 0.00002 2.05428 R10 2.61299 0.00002 0.00000 0.00010 0.00010 2.61309 R11 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 4.35056 -0.00003 0.00000 -0.00260 -0.00260 4.34796 R13 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R14 2.86211 0.00002 0.00000 0.00012 0.00012 2.86224 R15 2.04353 0.00001 0.00000 0.00004 0.00004 2.04356 R16 2.63190 0.00003 0.00000 0.00020 0.00020 2.63211 R17 2.07549 0.00000 0.00000 0.00004 0.00004 2.07553 R18 2.07627 0.00000 0.00000 0.00001 0.00001 2.07629 R19 2.94357 -0.00001 0.00000 -0.00002 -0.00002 2.94355 R20 2.07555 0.00000 0.00000 -0.00003 -0.00003 2.07552 R21 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R22 2.68446 0.00000 0.00000 -0.00005 -0.00005 2.68441 R23 2.68425 0.00001 0.00000 0.00016 0.00016 2.68441 R24 2.06653 0.00000 0.00000 0.00003 0.00003 2.06656 R25 2.08726 0.00000 0.00000 -0.00003 -0.00003 2.08724 A1 1.86913 -0.00002 0.00000 -0.00076 -0.00076 1.86836 A2 1.54651 0.00001 0.00000 -0.00045 -0.00045 1.54606 A3 1.78437 0.00001 0.00000 0.00067 0.00067 1.78504 A4 2.22064 0.00000 0.00000 0.00021 0.00021 2.22084 A5 1.90144 0.00000 0.00000 0.00013 0.00013 1.90156 A6 2.03256 0.00000 0.00000 0.00001 0.00001 2.03258 A7 1.69910 0.00000 0.00000 -0.00062 -0.00062 1.69848 A8 1.73587 0.00000 0.00000 0.00049 0.00049 1.73636 A9 1.64498 0.00000 0.00000 -0.00112 -0.00112 1.64386 A10 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07693 A11 2.10554 0.00000 0.00000 0.00058 0.00057 2.10611 A12 2.02369 0.00000 0.00000 -0.00004 -0.00003 2.02366 A13 2.06872 0.00001 0.00000 0.00021 0.00021 2.06893 A14 2.09683 0.00000 0.00000 -0.00017 -0.00017 2.09666 A15 2.09029 0.00000 0.00000 -0.00004 -0.00004 2.09025 A16 2.06910 0.00000 0.00000 -0.00019 -0.00019 2.06890 A17 2.09019 0.00000 0.00000 0.00006 0.00006 2.09025 A18 2.09655 0.00000 0.00000 0.00015 0.00015 2.09669 A19 1.69795 0.00000 0.00000 0.00073 0.00073 1.69868 A20 2.07704 0.00000 0.00000 -0.00008 -0.00008 2.07696 A21 2.10652 0.00000 0.00000 -0.00054 -0.00054 2.10598 A22 1.73632 0.00001 0.00000 -0.00025 -0.00025 1.73608 A23 1.64308 0.00000 0.00000 0.00097 0.00097 1.64405 A24 2.02370 0.00000 0.00000 0.00002 0.00002 2.02372 A25 1.86768 0.00001 0.00000 0.00071 0.00071 1.86839 A26 2.22108 0.00000 0.00000 -0.00036 -0.00036 2.22073 A27 1.90159 -0.00001 0.00000 0.00000 0.00000 1.90159 A28 1.54586 -0.00001 0.00000 0.00061 0.00061 1.54648 A29 1.78513 0.00000 0.00000 -0.00022 -0.00022 1.78491 A30 2.03277 0.00000 0.00000 -0.00029 -0.00029 2.03248 A31 1.92287 0.00000 0.00000 -0.00016 -0.00016 1.92272 A32 1.88573 0.00000 0.00000 0.00029 0.00029 1.88602 A33 1.96918 0.00000 0.00000 -0.00003 -0.00003 1.96915 A34 1.83837 0.00000 0.00000 -0.00013 -0.00013 1.83824 A35 1.93663 0.00000 0.00000 0.00005 0.00005 1.93668 A36 1.90564 0.00000 0.00000 -0.00003 -0.00003 1.90561 A37 1.96914 -0.00001 0.00000 0.00003 0.00003 1.96916 A38 1.92254 0.00000 0.00000 0.00023 0.00023 1.92277 A39 1.88627 0.00000 0.00000 -0.00033 -0.00033 1.88594 A40 1.93668 0.00000 0.00000 -0.00002 -0.00001 1.93667 A41 1.90570 0.00000 0.00000 -0.00010 -0.00010 1.90560 A42 1.83809 0.00000 0.00000 0.00018 0.00018 1.83827 A43 1.84709 0.00000 0.00000 0.00028 0.00028 1.84737 A44 1.84712 0.00001 0.00000 0.00025 0.00025 1.84737 A45 1.87256 0.00000 0.00000 0.00010 0.00010 1.87266 A46 1.91214 0.00000 0.00000 0.00009 0.00009 1.91223 A47 1.91786 0.00001 0.00000 0.00007 0.00007 1.91792 A48 1.91230 0.00000 0.00000 -0.00012 -0.00012 1.91218 A49 1.91798 0.00000 0.00000 -0.00003 -0.00003 1.91795 A50 1.93011 0.00000 0.00000 -0.00009 -0.00009 1.93001 D1 -0.99552 0.00000 0.00000 -0.00133 -0.00133 -0.99685 D2 -3.10973 0.00000 0.00000 -0.00127 -0.00127 -3.11100 D3 1.12781 0.00000 0.00000 -0.00106 -0.00106 1.12675 D4 3.04079 0.00000 0.00000 -0.00122 -0.00122 3.03957 D5 0.92658 0.00000 0.00000 -0.00116 -0.00116 0.92543 D6 -1.11906 0.00000 0.00000 -0.00095 -0.00095 -1.12001 D7 1.00238 0.00000 0.00000 -0.00118 -0.00118 1.00120 D8 -1.11182 0.00000 0.00000 -0.00112 -0.00112 -1.11295 D9 3.12572 0.00000 0.00000 -0.00092 -0.00092 3.12480 D10 -0.00122 0.00000 0.00000 0.00164 0.00164 0.00041 D11 -1.77332 0.00000 0.00000 0.00038 0.00039 -1.77294 D12 1.91674 0.00000 0.00000 0.00172 0.00172 1.91845 D13 1.77274 0.00000 0.00000 0.00050 0.00049 1.77324 D14 0.00064 0.00001 0.00000 -0.00076 -0.00076 -0.00011 D15 -2.59248 0.00001 0.00000 0.00058 0.00058 -2.59191 D16 -1.91894 0.00000 0.00000 0.00117 0.00117 -1.91776 D17 2.59215 0.00000 0.00000 -0.00008 -0.00008 2.59207 D18 -0.00098 0.00000 0.00000 0.00126 0.00126 0.00028 D19 -2.16105 0.00001 0.00000 0.00077 0.00077 -2.16028 D20 -0.18699 0.00000 0.00000 0.00028 0.00028 -0.18671 D21 2.47108 -0.00001 0.00000 0.00094 0.00094 2.47202 D22 1.15287 0.00000 0.00000 -0.00066 -0.00066 1.15221 D23 -1.73908 0.00000 0.00000 -0.00067 -0.00067 -1.73975 D24 2.98767 0.00000 0.00000 -0.00046 -0.00046 2.98721 D25 0.09572 0.00000 0.00000 -0.00047 -0.00047 0.09525 D26 -0.58193 0.00000 0.00000 0.00092 0.00092 -0.58101 D27 2.80931 0.00000 0.00000 0.00091 0.00091 2.81022 D28 0.96352 0.00000 0.00000 -0.00233 -0.00233 0.96120 D29 2.96328 0.00000 0.00000 -0.00241 -0.00241 2.96087 D30 -1.21148 -0.00001 0.00000 -0.00226 -0.00226 -1.21374 D31 2.72868 0.00000 0.00000 -0.00364 -0.00364 2.72504 D32 -1.55475 0.00000 0.00000 -0.00372 -0.00372 -1.55847 D33 0.55368 0.00000 0.00000 -0.00357 -0.00357 0.55010 D34 -0.82849 0.00000 0.00000 -0.00230 -0.00230 -0.83078 D35 1.17127 0.00000 0.00000 -0.00238 -0.00238 1.16889 D36 -3.00349 0.00000 0.00000 -0.00223 -0.00223 -3.00572 D37 -0.00025 0.00000 0.00000 0.00038 0.00038 0.00013 D38 -2.89312 0.00000 0.00000 0.00030 0.00030 -2.89282 D39 2.89266 0.00000 0.00000 0.00037 0.00037 2.89303 D40 -0.00021 0.00000 0.00000 0.00029 0.00029 0.00008 D41 -1.15175 0.00000 0.00000 -0.00064 -0.00064 -1.15239 D42 -2.98642 -0.00001 0.00000 -0.00077 -0.00077 -2.98719 D43 0.58031 0.00000 0.00000 0.00084 0.00084 0.58115 D44 1.74018 0.00000 0.00000 -0.00057 -0.00057 1.73961 D45 -0.09448 0.00000 0.00000 -0.00070 -0.00070 -0.09518 D46 -2.81094 0.00000 0.00000 0.00091 0.00091 -2.81003 D47 0.99751 0.00000 0.00000 -0.00138 -0.00138 0.99613 D48 -3.03887 0.00000 0.00000 -0.00139 -0.00139 -3.04026 D49 -1.00034 0.00000 0.00000 -0.00156 -0.00156 -1.00190 D50 3.11162 0.00000 0.00000 -0.00133 -0.00133 3.11029 D51 -0.92476 0.00000 0.00000 -0.00134 -0.00134 -0.92610 D52 1.11377 0.00000 0.00000 -0.00151 -0.00151 1.11226 D53 -1.12626 0.00000 0.00000 -0.00114 -0.00114 -1.12740 D54 1.12054 0.00000 0.00000 -0.00114 -0.00114 1.11940 D55 -3.12411 0.00000 0.00000 -0.00131 -0.00131 -3.12542 D56 -0.54758 0.00000 0.00000 -0.00349 -0.00349 -0.55107 D57 -2.72237 0.00000 0.00000 -0.00367 -0.00367 -2.72604 D58 1.56127 -0.00001 0.00000 -0.00382 -0.00382 1.55744 D59 1.21523 0.00000 0.00000 -0.00213 -0.00213 1.21310 D60 -0.95956 0.00000 0.00000 -0.00231 -0.00231 -0.96186 D61 -2.95910 -0.00001 0.00000 -0.00246 -0.00246 -2.96157 D62 3.00679 0.00001 0.00000 -0.00191 -0.00191 3.00488 D63 0.83200 0.00001 0.00000 -0.00208 -0.00208 0.82991 D64 -1.16755 0.00000 0.00000 -0.00224 -0.00224 -1.16979 D65 0.18852 0.00000 0.00000 -0.00225 -0.00225 0.18627 D66 2.16136 0.00001 0.00000 -0.00155 -0.00155 2.15981 D67 -2.47106 0.00000 0.00000 -0.00104 -0.00104 -2.47210 D68 -0.00386 0.00000 0.00000 0.00450 0.00450 0.00064 D69 2.16318 0.00001 0.00000 0.00481 0.00481 2.16799 D70 -2.10159 0.00001 0.00000 0.00496 0.00496 -2.09662 D71 -2.17133 0.00000 0.00000 0.00468 0.00468 -2.16665 D72 -0.00429 0.00000 0.00000 0.00500 0.00500 0.00070 D73 2.01413 0.00000 0.00000 0.00515 0.00515 2.01928 D74 2.09317 0.00000 0.00000 0.00483 0.00483 2.09800 D75 -2.02298 0.00000 0.00000 0.00514 0.00514 -2.01784 D76 -0.00456 0.00000 0.00000 0.00529 0.00529 0.00073 D77 -0.30269 0.00000 0.00000 0.00244 0.00244 -0.30025 D78 -2.37735 0.00001 0.00000 0.00248 0.00248 -2.37487 D79 1.78196 0.00001 0.00000 0.00250 0.00250 1.78445 D80 0.30210 0.00000 0.00000 -0.00168 -0.00168 0.30042 D81 2.37665 0.00000 0.00000 -0.00158 -0.00158 2.37507 D82 -1.78247 0.00000 0.00000 -0.00180 -0.00180 -1.78427 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.008356 0.001800 NO RMS Displacement 0.001706 0.001200 NO Predicted change in Energy=-1.760915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746879 -0.684670 -0.900792 2 6 0 -1.122171 -1.358250 0.260201 3 6 0 -0.826293 -0.724624 1.453124 4 6 0 -0.807917 0.686402 1.480779 5 6 0 -1.086750 1.373734 0.313759 6 6 0 0.764461 0.698372 -0.874002 7 1 0 -0.391344 -1.286198 2.276043 8 1 0 -0.997272 -2.437754 0.190670 9 1 0 0.434696 -1.319523 -1.718679 10 1 0 -0.358851 1.203795 2.324808 11 1 0 -0.933760 2.451511 0.286432 12 1 0 0.468977 1.372049 -1.666648 13 6 0 -2.092773 -0.738677 -0.723757 14 1 0 -1.896073 -1.114147 -1.736994 15 1 0 -3.102797 -1.091904 -0.474203 16 6 0 -2.072943 0.818549 -0.692869 17 1 0 -1.866945 1.228765 -1.690660 18 1 0 -3.073592 1.187171 -0.428260 19 8 0 1.810551 1.121766 -0.057627 20 8 0 1.781242 -1.165772 -0.101653 21 6 0 2.585399 -0.037744 0.212641 22 1 0 2.851099 -0.061589 1.273184 23 1 0 3.494009 -0.037281 -0.415363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301079 0.000000 3 C 2.831500 1.382784 0.000000 4 C 3.157390 2.401909 1.411417 0.000000 5 C 3.012368 2.732738 2.401894 1.382790 0.000000 6 C 1.383413 3.012555 3.157678 2.831520 2.300841 7 H 3.427779 2.145441 1.087079 2.167286 3.377778 8 H 2.703082 1.088928 2.134909 3.385349 3.814524 9 H 1.081404 2.518194 3.464727 3.975469 3.701248 10 H 3.897876 3.377771 2.167288 1.087079 2.145468 11 H 3.750958 3.814507 3.385344 2.134926 1.088924 12 H 2.212207 3.701220 3.975769 3.465092 2.518393 13 C 2.845678 1.514632 2.518527 2.922616 2.559454 14 H 2.805152 2.155759 3.387183 3.844492 3.324176 15 H 3.894589 2.129123 3.005321 3.500114 3.280960 16 C 3.202233 2.559445 2.922466 2.518432 1.514631 17 H 3.334247 3.324634 3.844746 3.387289 2.155787 18 H 4.280546 3.280425 3.499274 3.004743 2.129070 19 O 2.259544 3.853874 3.555906 3.067997 2.931854 20 O 1.392834 2.932199 3.067765 3.555050 3.853185 21 C 2.244639 3.935998 3.694624 3.694206 3.935375 22 H 3.089036 4.300504 3.741017 3.740452 4.299686 23 H 2.863822 4.848759 4.756962 4.756641 4.848291 6 7 8 9 10 6 C 0.000000 7 H 3.898356 0.000000 8 H 3.751334 2.458050 0.000000 9 H 2.212267 4.079369 2.635637 0.000000 10 H 3.427778 2.490682 4.268841 4.831836 0.000000 11 H 2.702602 4.268868 4.890615 4.484846 2.458108 12 H 1.081406 4.832312 4.484876 2.692294 4.079869 13 C 3.201791 3.491910 2.218820 2.777653 4.009169 14 H 3.332929 4.289321 2.505128 2.339872 4.922819 15 H 4.280257 3.866986 2.585847 3.756912 4.542459 16 C 2.845718 4.009011 3.541358 3.451361 3.491834 17 H 2.805806 4.923126 4.211781 3.433965 4.289401 18 H 3.894645 4.541504 4.223063 4.500754 3.866456 19 O 1.392851 4.011564 4.540451 3.257601 3.223201 20 O 2.259512 3.223053 3.069777 2.109880 4.010306 21 C 2.244655 3.831092 4.312315 3.162037 3.830310 22 H 3.089013 3.608161 4.650586 4.046312 3.607060 23 H 2.863907 4.888704 5.128464 3.564010 4.888080 11 12 13 14 15 11 H 0.000000 12 H 2.635798 0.000000 13 C 3.541341 3.450619 0.000000 14 H 4.211201 3.432139 1.098325 0.000000 15 H 4.223633 4.500061 1.098723 1.746802 0.000000 16 C 2.218859 2.777763 1.557659 2.203814 2.181340 17 H 2.504963 2.340436 2.203799 2.343551 2.896998 18 H 2.586159 3.757336 2.181333 2.897482 2.279725 19 O 3.068850 2.109836 4.375033 4.643128 5.405076 20 O 4.539447 3.257573 3.946823 4.024878 4.898784 21 C 4.311185 3.162038 4.822183 5.004330 5.825683 22 H 4.649140 4.046286 5.374764 5.718801 6.289975 23 H 5.127547 3.564090 5.639077 5.653258 6.680833 16 17 18 19 20 16 C 0.000000 17 H 1.098317 0.000000 18 H 1.098725 1.746820 0.000000 19 O 3.946770 4.025199 4.898622 0.000000 20 O 4.375135 4.644138 5.404851 2.288149 0.000000 21 C 4.822172 5.004995 5.825406 1.420527 1.420527 22 H 5.374588 5.719207 6.289377 2.062553 2.062521 23 H 5.639185 5.654121 6.680780 2.074945 2.074964 21 22 23 21 C 0.000000 22 H 1.093579 0.000000 23 H 1.104518 1.806963 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 -0.755735 0.691599 -0.890094 2 6 0 1.103120 1.366449 0.286427 3 6 0 0.813832 0.706313 1.466521 4 6 0 0.813394 -0.705104 1.467059 5 6 0 1.102429 -1.366288 0.287482 6 6 0 -0.755734 -0.691814 -0.889881 7 1 0 0.370728 1.246399 2.299412 8 1 0 0.964569 2.445416 0.237441 9 1 0 -0.450632 1.345965 -1.695173 10 1 0 0.369889 -1.244283 2.300325 11 1 0 0.963214 -2.445199 0.239243 12 1 0 -0.450695 -1.346329 -1.694867 13 6 0 2.082774 0.778282 -0.707780 14 1 0 1.882585 1.170618 -1.713918 15 1 0 3.087901 1.139457 -0.449972 16 6 0 2.082740 -0.779377 -0.706818 17 1 0 1.883242 -1.172932 -1.712609 18 1 0 3.087668 -1.140266 -0.447828 19 8 0 -1.797375 -1.144076 -0.083360 20 8 0 -1.797148 1.144073 -0.083425 21 6 0 -2.587269 0.000085 0.207949 22 1 0 -2.854587 0.000171 1.268352 23 1 0 -3.495006 0.000140 -0.421316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533647 0.9990700 0.9274591 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1462519668 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Endo B3YLP-6-31 G(d) Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000500 -0.000018 0.000203 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) = -500.490586530 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 -0.000005786 -0.000016673 0.000008059 2 6 0.000007542 -0.000002932 -0.000014831 3 6 0.000004848 0.000006696 0.000002305 4 6 0.000006244 -0.000004350 0.000005170 5 6 0.000018308 0.000003303 -0.000021541 6 6 -0.000000017 0.000008284 0.000002133 7 1 -0.000003761 -0.000000049 0.000001261 8 1 0.000001528 0.000000212 -0.000001253 9 1 -0.000002428 -0.000000212 0.000000990 10 1 -0.000003192 0.000000104 0.000000697 11 1 -0.000006148 0.000001314 0.000002092 12 1 -0.000009864 0.000003357 0.000002592 13 6 0.000001130 -0.000000499 -0.000000989 14 1 0.000000471 -0.000000219 0.000000050 15 1 0.000000630 -0.000000628 -0.000001165 16 6 -0.000004194 0.000002072 -0.000000817 17 1 0.000001930 -0.000000582 -0.000000271 18 1 0.000000793 0.000001090 -0.000002688 19 8 -0.000006630 0.000002542 0.000015971 20 8 -0.000007455 -0.000004555 0.000004485 21 6 0.000001806 0.000001677 -0.000006899 22 1 0.000001573 0.000001070 0.000001791 23 1 0.000002670 -0.000001022 0.000002859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021541 RMS 0.000005921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018754 RMS 0.000002888 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03477 0.00050 0.00157 0.00335 0.00455 Eigenvalues --- 0.01359 0.01379 0.01473 0.01581 0.02025 Eigenvalues --- 0.02268 0.02412 0.02499 0.02889 0.03078 Eigenvalues --- 0.03576 0.04056 0.04245 0.04563 0.04706 Eigenvalues --- 0.04929 0.05221 0.05485 0.05677 0.07156 Eigenvalues --- 0.07350 0.08341 0.08370 0.08487 0.08994 Eigenvalues --- 0.09926 0.10406 0.10684 0.11676 0.11782 Eigenvalues --- 0.11878 0.13239 0.14449 0.18356 0.19166 Eigenvalues --- 0.24562 0.25388 0.26829 0.27791 0.28435 Eigenvalues --- 0.31330 0.32019 0.32419 0.32993 0.33229 Eigenvalues --- 0.33354 0.33575 0.34812 0.35315 0.35434 Eigenvalues --- 0.35735 0.35905 0.36319 0.36737 0.40079 Eigenvalues --- 0.40541 0.41779 0.43581 Eigenvectors required to have negative eigenvalues: R12 R1 D17 D15 D67 1 0.58027 0.57287 0.16640 -0.16554 -0.14648 D21 R2 D43 D26 D56 1 0.14366 -0.11761 -0.11723 0.11518 0.11161 RFO step: Lambda0=1.099859437D-08 Lambda=-4.55418462D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040540 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34841 -0.00002 0.00000 -0.00009 -0.00009 4.34832 R2 2.61427 0.00001 0.00000 -0.00002 -0.00002 2.61425 R3 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R4 2.63208 0.00000 0.00000 0.00005 0.00005 2.63213 R5 2.61308 0.00001 0.00000 -0.00002 -0.00002 2.61306 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.66719 0.00000 0.00000 0.00003 0.00003 2.66722 R9 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R10 2.61309 0.00001 0.00000 -0.00003 -0.00003 2.61306 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 4.34796 -0.00002 0.00000 0.00031 0.00031 4.34827 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63211 0.00000 0.00000 0.00003 0.00003 2.63213 R17 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68439 R23 2.68441 0.00001 0.00000 -0.00002 -0.00002 2.68439 R24 2.06656 0.00000 0.00000 -0.00002 -0.00002 2.06654 R25 2.08724 0.00000 0.00000 0.00002 0.00002 2.08726 A1 1.86836 0.00000 0.00000 0.00002 0.00002 1.86839 A2 1.54606 0.00000 0.00000 -0.00006 -0.00006 1.54600 A3 1.78504 0.00000 0.00000 -0.00020 -0.00020 1.78484 A4 2.22084 0.00000 0.00000 0.00006 0.00006 2.22090 A5 1.90156 0.00000 0.00000 -0.00002 -0.00002 1.90155 A6 2.03258 0.00000 0.00000 0.00008 0.00008 2.03266 A7 1.69848 0.00000 0.00000 -0.00001 -0.00001 1.69847 A8 1.73636 0.00000 0.00000 -0.00008 -0.00008 1.73628 A9 1.64386 0.00000 0.00000 0.00005 0.00005 1.64390 A10 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A11 2.10611 0.00000 0.00000 -0.00002 -0.00002 2.10609 A12 2.02366 0.00000 0.00000 0.00002 0.00002 2.02368 A13 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A14 2.09666 0.00000 0.00000 0.00001 0.00001 2.09667 A15 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A16 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09669 A19 1.69868 0.00000 0.00000 -0.00017 -0.00017 1.69851 A20 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A21 2.10598 0.00000 0.00000 0.00007 0.00007 2.10604 A22 1.73608 0.00000 0.00000 0.00013 0.00013 1.73621 A23 1.64405 0.00000 0.00000 -0.00008 -0.00008 1.64397 A24 2.02372 0.00000 0.00000 -0.00002 -0.00002 2.02370 A25 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A26 2.22073 0.00000 0.00000 0.00014 0.00014 2.22087 A27 1.90159 0.00000 0.00000 -0.00004 -0.00004 1.90155 A28 1.54648 -0.00001 0.00000 -0.00032 -0.00032 1.54615 A29 1.78491 0.00000 0.00000 -0.00013 -0.00013 1.78478 A30 2.03248 0.00000 0.00000 0.00015 0.00015 2.03264 A31 1.92272 0.00000 0.00000 0.00001 0.00001 1.92273 A32 1.88602 0.00000 0.00000 -0.00003 -0.00003 1.88599 A33 1.96915 0.00000 0.00000 0.00002 0.00002 1.96917 A34 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A35 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A36 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A37 1.96916 0.00000 0.00000 0.00001 0.00001 1.96918 A38 1.92277 0.00000 0.00000 -0.00002 -0.00002 1.92275 A39 1.88594 0.00000 0.00000 0.00001 0.00001 1.88596 A40 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A41 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A42 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A43 1.84737 0.00000 0.00000 -0.00019 -0.00019 1.84718 A44 1.84737 0.00000 0.00000 -0.00019 -0.00019 1.84718 A45 1.87266 0.00000 0.00000 -0.00007 -0.00007 1.87258 A46 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A47 1.91792 0.00000 0.00000 0.00003 0.00003 1.91796 A48 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A49 1.91795 0.00000 0.00000 0.00001 0.00001 1.91796 A50 1.93001 0.00000 0.00000 0.00004 0.00004 1.93005 D1 -0.99685 0.00000 0.00000 0.00023 0.00023 -0.99663 D2 -3.11100 0.00000 0.00000 0.00023 0.00023 -3.11077 D3 1.12675 0.00000 0.00000 0.00021 0.00021 1.12696 D4 3.03957 0.00000 0.00000 0.00018 0.00018 3.03976 D5 0.92543 0.00000 0.00000 0.00019 0.00019 0.92561 D6 -1.12001 0.00000 0.00000 0.00017 0.00017 -1.11985 D7 1.00120 0.00000 0.00000 0.00013 0.00013 1.00133 D8 -1.11295 0.00000 0.00000 0.00013 0.00013 -1.11282 D9 3.12480 0.00000 0.00000 0.00011 0.00011 3.12491 D10 0.00041 0.00000 0.00000 -0.00028 -0.00028 0.00013 D11 -1.77294 0.00000 0.00000 0.00009 0.00009 -1.77284 D12 1.91845 0.00000 0.00000 -0.00045 -0.00045 1.91801 D13 1.77324 0.00000 0.00000 -0.00032 -0.00032 1.77292 D14 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00006 D15 -2.59191 0.00000 0.00000 -0.00049 -0.00049 -2.59239 D16 -1.91776 0.00000 0.00000 -0.00006 -0.00006 -1.91782 D17 2.59207 0.00000 0.00000 0.00032 0.00032 2.59239 D18 0.00028 0.00000 0.00000 -0.00022 -0.00022 0.00005 D19 -2.16028 0.00000 0.00000 -0.00060 -0.00060 -2.16088 D20 -0.18671 0.00000 0.00000 -0.00067 -0.00067 -0.18738 D21 2.47202 0.00000 0.00000 -0.00045 -0.00045 2.47157 D22 1.15221 0.00000 0.00000 0.00011 0.00011 1.15232 D23 -1.73975 0.00000 0.00000 0.00005 0.00005 -1.73970 D24 2.98721 0.00000 0.00000 0.00001 0.00001 2.98722 D25 0.09525 0.00000 0.00000 -0.00005 -0.00005 0.09520 D26 -0.58101 0.00000 0.00000 0.00007 0.00007 -0.58094 D27 2.81022 0.00000 0.00000 0.00001 0.00001 2.81023 D28 0.96120 0.00000 0.00000 0.00019 0.00019 0.96139 D29 2.96087 0.00000 0.00000 0.00018 0.00018 2.96105 D30 -1.21374 0.00000 0.00000 0.00018 0.00018 -1.21356 D31 2.72504 0.00000 0.00000 0.00020 0.00020 2.72524 D32 -1.55847 0.00000 0.00000 0.00019 0.00019 -1.55828 D33 0.55010 0.00000 0.00000 0.00020 0.00020 0.55030 D34 -0.83078 0.00000 0.00000 0.00025 0.00025 -0.83053 D35 1.16889 0.00000 0.00000 0.00025 0.00025 1.16914 D36 -3.00572 0.00000 0.00000 0.00025 0.00025 -3.00547 D37 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D38 -2.89282 0.00000 0.00000 -0.00011 -0.00011 -2.89293 D39 2.89303 0.00000 0.00000 -0.00001 -0.00001 2.89301 D40 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D41 -1.15239 0.00000 0.00000 0.00002 0.00002 -1.15237 D42 -2.98719 0.00000 0.00000 -0.00003 -0.00003 -2.98722 D43 0.58115 0.00000 0.00000 -0.00016 -0.00016 0.58099 D44 1.73961 0.00000 0.00000 0.00005 0.00005 1.73967 D45 -0.09518 0.00000 0.00000 0.00000 0.00000 -0.09519 D46 -2.81003 0.00000 0.00000 -0.00013 -0.00013 -2.81017 D47 0.99613 0.00000 0.00000 0.00026 0.00026 0.99639 D48 -3.04026 0.00000 0.00000 0.00029 0.00029 -3.03996 D49 -1.00190 0.00000 0.00000 0.00037 0.00037 -1.00153 D50 3.11029 0.00000 0.00000 0.00025 0.00025 3.11054 D51 -0.92610 0.00000 0.00000 0.00028 0.00028 -0.92582 D52 1.11226 0.00000 0.00000 0.00035 0.00035 1.11262 D53 -1.12740 0.00000 0.00000 0.00024 0.00024 -1.12716 D54 1.11940 0.00000 0.00000 0.00027 0.00027 1.11967 D55 -3.12542 0.00000 0.00000 0.00034 0.00034 -3.12508 D56 -0.55107 0.00000 0.00000 0.00041 0.00041 -0.55066 D57 -2.72604 0.00000 0.00000 0.00043 0.00043 -2.72561 D58 1.55744 0.00000 0.00000 0.00045 0.00045 1.55790 D59 1.21310 0.00000 0.00000 0.00018 0.00018 1.21328 D60 -0.96186 0.00000 0.00000 0.00019 0.00019 -0.96167 D61 -2.96157 0.00000 0.00000 0.00022 0.00022 -2.96135 D62 3.00488 0.00000 0.00000 0.00028 0.00028 3.00516 D63 0.82991 0.00000 0.00000 0.00030 0.00030 0.83021 D64 -1.16979 0.00000 0.00000 0.00032 0.00032 -1.16947 D65 0.18627 0.00000 0.00000 0.00103 0.00103 0.18730 D66 2.15981 0.00001 0.00000 0.00094 0.00094 2.16075 D67 -2.47210 0.00000 0.00000 0.00054 0.00054 -2.47155 D68 0.00064 0.00000 0.00000 -0.00040 -0.00040 0.00024 D69 2.16799 0.00000 0.00000 -0.00042 -0.00042 2.16757 D70 -2.09662 0.00000 0.00000 -0.00044 -0.00044 -2.09706 D71 -2.16665 0.00000 0.00000 -0.00042 -0.00042 -2.16706 D72 0.00070 0.00000 0.00000 -0.00044 -0.00044 0.00026 D73 2.01928 0.00000 0.00000 -0.00046 -0.00046 2.01882 D74 2.09800 0.00000 0.00000 -0.00042 -0.00042 2.09758 D75 -2.01784 0.00000 0.00000 -0.00044 -0.00044 -2.01828 D76 0.00073 0.00000 0.00000 -0.00046 -0.00046 0.00027 D77 -0.30025 0.00000 0.00000 -0.00145 -0.00145 -0.30170 D78 -2.37487 0.00000 0.00000 -0.00141 -0.00141 -2.37629 D79 1.78445 0.00000 0.00000 -0.00147 -0.00147 1.78298 D80 0.30042 0.00000 0.00000 0.00132 0.00132 0.30174 D81 2.37507 0.00000 0.00000 0.00125 0.00125 2.37632 D82 -1.78427 0.00000 0.00000 0.00131 0.00131 -1.78295 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002427 0.001800 NO RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-1.727170D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746910 -0.684582 -0.900627 2 6 0 -1.122142 -1.358220 0.260235 3 6 0 -0.826369 -0.724548 1.453146 4 6 0 -0.808200 0.686498 1.480800 5 6 0 -1.087025 1.373813 0.313790 6 6 0 0.764599 0.698443 -0.873634 7 1 0 -0.391394 -1.286050 2.276098 8 1 0 -0.997098 -2.437707 0.190698 9 1 0 0.434661 -1.319343 -1.718559 10 1 0 -0.359302 1.203945 2.324884 11 1 0 -0.934211 2.451618 0.286512 12 1 0 0.469127 1.372379 -1.666062 13 6 0 -2.092765 -0.738733 -0.723753 14 1 0 -1.896144 -1.114343 -1.736950 15 1 0 -3.102779 -1.091901 -0.474078 16 6 0 -2.072883 0.818499 -0.693093 17 1 0 -1.866496 1.228551 -1.690874 18 1 0 -3.073612 1.187219 -0.428930 19 8 0 1.810383 1.121584 -0.056712 20 8 0 1.781081 -1.165867 -0.101301 21 6 0 2.585585 -0.037940 0.212428 22 1 0 2.852383 -0.062024 1.272678 23 1 0 3.493526 -0.037311 -0.416562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301031 0.000000 3 C 2.831439 1.382772 0.000000 4 C 3.157439 2.401919 1.411435 0.000000 5 C 3.012493 2.732784 2.401915 1.382772 0.000000 6 C 1.383401 3.012526 3.157528 2.831466 2.301003 7 H 3.427693 2.145438 1.087077 2.167296 3.377784 8 H 2.702961 1.088927 2.134909 3.385366 3.814567 9 H 1.081404 2.518089 3.464634 3.975425 3.701224 10 H 3.897968 3.377779 2.167294 1.087077 2.145445 11 H 3.751162 3.814561 3.385365 2.134912 1.088926 12 H 2.212271 3.701206 3.975534 3.464785 2.518219 13 C 2.845693 1.514630 2.518501 2.922575 2.559465 14 H 2.805328 2.155760 3.387192 3.844551 3.324324 15 H 3.894606 2.129099 3.005193 3.499907 3.280815 16 C 3.202117 2.559463 2.922522 2.518463 1.514629 17 H 3.333835 3.324496 3.844648 3.387230 2.155772 18 H 4.280481 3.280616 3.499595 3.004976 2.129079 19 O 2.259514 3.853516 3.555325 3.067608 2.931871 20 O 1.392863 2.931964 3.067550 3.555092 3.853351 21 C 2.244496 3.936072 3.694893 3.694774 3.935910 22 H 3.089312 4.301397 3.742288 3.742121 4.301166 23 H 2.863072 4.848427 4.757057 4.756966 4.848313 6 7 8 9 10 6 C 0.000000 7 H 3.898121 0.000000 8 H 3.751242 2.458065 0.000000 9 H 2.212287 4.079309 2.635513 0.000000 10 H 3.427711 2.490679 4.268860 4.831851 0.000000 11 H 2.702872 4.268871 4.890668 4.484893 2.458082 12 H 1.081405 4.832015 4.484878 2.692455 4.079499 13 C 3.201947 3.491893 2.218832 2.777522 4.009124 14 H 3.333326 4.289325 2.505075 2.339875 4.922889 15 H 4.280372 3.866881 2.585926 3.756853 4.542220 16 C 2.845753 4.009068 3.541367 3.451047 3.491863 17 H 2.805630 4.923008 4.211605 3.433344 4.289353 18 H 3.894679 4.541863 4.223262 4.500442 3.866684 19 O 1.392865 4.010801 4.540012 3.257679 3.222781 20 O 2.259510 3.222751 3.069384 2.109959 4.010439 21 C 2.244500 3.831307 4.312188 3.161832 3.831071 22 H 3.089305 3.609319 4.651135 4.046446 3.608980 23 H 2.863091 4.889005 5.127998 3.563069 4.888816 11 12 13 14 15 11 H 0.000000 12 H 2.635652 0.000000 13 C 3.541359 3.450801 0.000000 14 H 4.211389 3.432684 1.098322 0.000000 15 H 4.223471 4.500223 1.098724 1.746802 0.000000 16 C 2.218846 2.777636 1.557661 2.203805 2.181349 17 H 2.505016 2.340179 2.203798 2.343535 2.897151 18 H 2.586039 3.757097 2.181347 2.897333 2.279754 19 O 3.069135 2.109946 4.374961 4.643373 5.404893 20 O 4.539759 3.257667 3.946717 4.024921 4.898625 21 C 4.311885 3.161823 4.822292 5.004460 5.825771 22 H 4.650722 4.046432 5.375700 5.719593 6.290926 23 H 5.127761 3.563070 5.638528 5.652607 6.680322 16 17 18 19 20 16 C 0.000000 17 H 1.098319 0.000000 18 H 1.098725 1.746808 0.000000 19 O 3.946719 4.025092 4.898598 0.000000 20 O 4.375039 4.643792 5.404850 2.288073 0.000000 21 C 4.822321 5.004756 5.825707 1.420518 1.420518 22 H 5.375669 5.719794 6.290746 2.062515 2.062517 23 H 5.638598 5.652974 6.680339 2.074970 2.074969 21 22 23 21 C 0.000000 22 H 1.093567 0.000000 23 H 1.104530 1.806988 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 -0.755792 0.691692 -0.889906 2 6 0 1.102921 1.366411 0.286819 3 6 0 0.813704 0.705862 1.466686 4 6 0 0.813586 -0.705572 1.466813 5 6 0 1.102755 -1.366373 0.287075 6 6 0 -0.755789 -0.691709 -0.889894 7 1 0 0.370471 1.245598 2.299733 8 1 0 0.964143 2.445361 0.238131 9 1 0 -0.450615 1.346227 -1.694819 10 1 0 0.370233 -1.245082 2.299942 11 1 0 0.963805 -2.445307 0.238560 12 1 0 -0.450646 -1.346228 -1.694835 13 6 0 2.082716 0.778697 -0.707515 14 1 0 1.882649 1.171451 -1.713511 15 1 0 3.087787 1.139817 -0.449407 16 6 0 2.082755 -0.778964 -0.707234 17 1 0 1.882973 -1.172083 -1.713141 18 1 0 3.087776 -1.139937 -0.448722 19 8 0 -1.797151 -1.144043 -0.083029 20 8 0 -1.797113 1.144030 -0.082993 21 6 0 -2.587511 0.000002 0.207426 22 1 0 -2.856009 -0.000012 1.267519 23 1 0 -3.494529 0.000028 -0.422894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534449 0.9990727 0.9274447 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1489537739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Endo B3YLP-6-31 G(d) Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 0.000001 -0.000035 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586537 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 -0.000000274 -0.000005336 0.000001779 2 6 0.000000447 0.000000498 -0.000001495 3 6 -0.000001014 0.000001824 -0.000000520 4 6 0.000000564 -0.000001149 0.000001196 5 6 0.000002812 -0.000000270 -0.000004211 6 6 -0.000000603 0.000001523 0.000001301 7 1 -0.000001563 0.000000091 0.000000050 8 1 -0.000000305 0.000000060 -0.000000187 9 1 0.000002073 0.000000513 -0.000000208 10 1 -0.000001604 0.000000025 0.000000019 11 1 -0.000002113 0.000000385 0.000000429 12 1 -0.000001966 0.000000665 0.000001381 13 6 0.000000051 -0.000000300 -0.000000797 14 1 0.000000525 -0.000000061 -0.000000954 15 1 0.000000191 0.000000134 -0.000001291 16 6 -0.000000576 0.000000645 -0.000001230 17 1 0.000001277 -0.000000071 -0.000000947 18 1 0.000000228 -0.000000033 -0.000001902 19 8 0.000004298 0.000000867 0.000000810 20 8 0.000000796 -0.000000590 -0.000001409 21 6 -0.000001635 0.000000985 0.000004386 22 1 -0.000001095 -0.000000495 0.000001990 23 1 -0.000000516 0.000000089 0.000001809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005336 RMS 0.000001522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002945 RMS 0.000000613 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03372 0.00044 0.00205 0.00335 0.00456 Eigenvalues --- 0.01355 0.01378 0.01468 0.01580 0.02026 Eigenvalues --- 0.02259 0.02408 0.02499 0.02886 0.03064 Eigenvalues --- 0.03575 0.04056 0.04241 0.04562 0.04706 Eigenvalues --- 0.04928 0.05213 0.05482 0.05665 0.07156 Eigenvalues --- 0.07350 0.08341 0.08370 0.08487 0.08994 Eigenvalues --- 0.09927 0.10406 0.10683 0.11676 0.11782 Eigenvalues --- 0.11878 0.13239 0.14450 0.18356 0.19166 Eigenvalues --- 0.24562 0.25387 0.26829 0.27791 0.28435 Eigenvalues --- 0.31330 0.32019 0.32419 0.32993 0.33229 Eigenvalues --- 0.33354 0.33576 0.34813 0.35315 0.35434 Eigenvalues --- 0.35735 0.35905 0.36319 0.36737 0.40078 Eigenvalues --- 0.40541 0.41779 0.43581 Eigenvectors required to have negative eigenvalues: R12 R1 D17 D15 D67 1 0.57814 0.57137 0.16873 -0.16673 -0.15024 D21 D43 R2 D26 D33 1 0.14658 -0.11756 -0.11677 0.11583 -0.11180 RFO step: Lambda0=1.104282256D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019211 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34832 0.00000 0.00000 0.00000 0.00000 4.34832 R2 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R3 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R4 2.63213 0.00000 0.00000 0.00000 0.00000 2.63213 R5 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R9 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R10 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 4.34827 0.00000 0.00000 0.00008 0.00008 4.34835 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R23 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R24 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R25 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 A1 1.86839 0.00000 0.00000 0.00000 0.00000 1.86839 A2 1.54600 0.00000 0.00000 0.00008 0.00008 1.54608 A3 1.78484 0.00000 0.00000 -0.00003 -0.00003 1.78481 A4 2.22090 0.00000 0.00000 -0.00002 -0.00002 2.22088 A5 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A6 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A7 1.69847 0.00000 0.00000 0.00003 0.00003 1.69850 A8 1.73628 0.00000 0.00000 -0.00003 -0.00003 1.73625 A9 1.64390 0.00000 0.00000 0.00006 0.00006 1.64396 A10 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A11 2.10609 0.00000 0.00000 -0.00004 -0.00004 2.10605 A12 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A13 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A14 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A15 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A16 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A19 1.69851 0.00000 0.00000 -0.00003 -0.00003 1.69848 A20 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A21 2.10604 0.00000 0.00000 0.00005 0.00005 2.10609 A22 1.73621 0.00000 0.00000 0.00006 0.00006 1.73627 A23 1.64397 0.00000 0.00000 -0.00006 -0.00006 1.64391 A24 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A25 1.86838 0.00000 0.00000 0.00000 0.00000 1.86837 A26 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A27 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A28 1.54615 0.00000 0.00000 -0.00013 -0.00013 1.54603 A29 1.78478 0.00000 0.00000 0.00008 0.00008 1.78486 A30 2.03264 0.00000 0.00000 0.00001 0.00001 2.03264 A31 1.92273 0.00000 0.00000 0.00002 0.00002 1.92275 A32 1.88599 0.00000 0.00000 -0.00003 -0.00003 1.88596 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92273 A39 1.88596 0.00000 0.00000 0.00002 0.00002 1.88598 A40 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83824 A43 1.84718 0.00000 0.00000 0.00003 0.00003 1.84722 A44 1.84718 0.00000 0.00000 0.00004 0.00004 1.84722 A45 1.87258 0.00000 0.00000 0.00002 0.00002 1.87261 A46 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A47 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A48 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A49 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A50 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -0.99663 0.00000 0.00000 0.00018 0.00018 -0.99644 D2 -3.11077 0.00000 0.00000 0.00018 0.00018 -3.11059 D3 1.12696 0.00000 0.00000 0.00016 0.00016 1.12712 D4 3.03976 0.00000 0.00000 0.00017 0.00017 3.03993 D5 0.92561 0.00000 0.00000 0.00017 0.00017 0.92578 D6 -1.11985 0.00000 0.00000 0.00015 0.00015 -1.11970 D7 1.00133 0.00000 0.00000 0.00018 0.00018 1.00151 D8 -1.11282 0.00000 0.00000 0.00018 0.00018 -1.11264 D9 3.12491 0.00000 0.00000 0.00016 0.00016 3.12507 D10 0.00013 0.00000 0.00000 -0.00021 -0.00021 -0.00008 D11 -1.77284 0.00000 0.00000 -0.00005 -0.00005 -1.77289 D12 1.91801 0.00000 0.00000 -0.00012 -0.00012 1.91789 D13 1.77292 0.00000 0.00000 -0.00011 -0.00011 1.77281 D14 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 D15 -2.59239 0.00000 0.00000 -0.00002 -0.00002 -2.59241 D16 -1.91782 0.00000 0.00000 -0.00018 -0.00018 -1.91800 D17 2.59239 0.00000 0.00000 -0.00001 -0.00001 2.59237 D18 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00003 D19 -2.16088 0.00000 0.00000 0.00027 0.00027 -2.16060 D20 -0.18738 0.00000 0.00000 0.00026 0.00026 -0.18712 D21 2.47157 0.00000 0.00000 0.00020 0.00020 2.47177 D22 1.15232 0.00000 0.00000 0.00004 0.00004 1.15236 D23 -1.73970 0.00000 0.00000 0.00002 0.00002 -1.73969 D24 2.98722 0.00000 0.00000 0.00003 0.00003 2.98725 D25 0.09520 0.00000 0.00000 0.00001 0.00001 0.09520 D26 -0.58094 0.00000 0.00000 -0.00004 -0.00004 -0.58098 D27 2.81023 0.00000 0.00000 -0.00007 -0.00007 2.81016 D28 0.96139 0.00000 0.00000 0.00025 0.00025 0.96164 D29 2.96105 0.00000 0.00000 0.00026 0.00026 2.96132 D30 -1.21356 0.00000 0.00000 0.00024 0.00024 -1.21331 D31 2.72524 0.00000 0.00000 0.00032 0.00032 2.72556 D32 -1.55828 0.00000 0.00000 0.00033 0.00033 -1.55795 D33 0.55030 0.00000 0.00000 0.00031 0.00031 0.55061 D34 -0.83053 0.00000 0.00000 0.00025 0.00025 -0.83028 D35 1.16914 0.00000 0.00000 0.00026 0.00026 1.16940 D36 -3.00547 0.00000 0.00000 0.00024 0.00024 -3.00523 D37 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D38 -2.89293 0.00000 0.00000 -0.00009 -0.00009 -2.89301 D39 2.89301 0.00000 0.00000 -0.00006 -0.00006 2.89295 D40 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D41 -1.15237 0.00000 0.00000 0.00004 0.00004 -1.15233 D42 -2.98722 0.00000 0.00000 -0.00001 -0.00001 -2.98723 D43 0.58099 0.00000 0.00000 -0.00005 -0.00005 0.58094 D44 1.73967 0.00000 0.00000 0.00004 0.00004 1.73971 D45 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D46 -2.81017 0.00000 0.00000 -0.00005 -0.00005 -2.81021 D47 0.99639 0.00000 0.00000 0.00018 0.00018 0.99658 D48 -3.03996 0.00000 0.00000 0.00016 0.00016 -3.03981 D49 -1.00153 0.00000 0.00000 0.00014 0.00014 -1.00139 D50 3.11054 0.00000 0.00000 0.00018 0.00018 3.11072 D51 -0.92582 0.00000 0.00000 0.00016 0.00016 -0.92566 D52 1.11262 0.00000 0.00000 0.00014 0.00014 1.11275 D53 -1.12716 0.00000 0.00000 0.00016 0.00016 -1.12700 D54 1.11967 0.00000 0.00000 0.00013 0.00013 1.11980 D55 -3.12508 0.00000 0.00000 0.00011 0.00011 -3.12497 D56 -0.55066 0.00000 0.00000 0.00032 0.00032 -0.55034 D57 -2.72561 0.00000 0.00000 0.00033 0.00033 -2.72528 D58 1.55790 0.00000 0.00000 0.00034 0.00034 1.55823 D59 1.21328 0.00000 0.00000 0.00025 0.00025 1.21353 D60 -0.96167 0.00000 0.00000 0.00026 0.00026 -0.96141 D61 -2.96135 0.00000 0.00000 0.00027 0.00027 -2.96108 D62 3.00516 0.00000 0.00000 0.00028 0.00028 3.00545 D63 0.83021 0.00000 0.00000 0.00029 0.00029 0.83050 D64 -1.16947 0.00000 0.00000 0.00030 0.00030 -1.16917 D65 0.18730 0.00000 0.00000 -0.00013 -0.00013 0.18717 D66 2.16075 0.00000 0.00000 -0.00009 -0.00009 2.16066 D67 -2.47155 0.00000 0.00000 -0.00019 -0.00019 -2.47175 D68 0.00024 0.00000 0.00000 -0.00042 -0.00042 -0.00018 D69 2.16757 0.00000 0.00000 -0.00044 -0.00044 2.16713 D70 -2.09706 0.00000 0.00000 -0.00045 -0.00045 -2.09751 D71 -2.16706 0.00000 0.00000 -0.00044 -0.00044 -2.16751 D72 0.00026 0.00000 0.00000 -0.00046 -0.00046 -0.00020 D73 2.01882 0.00000 0.00000 -0.00047 -0.00047 2.01835 D74 2.09758 0.00000 0.00000 -0.00045 -0.00045 2.09712 D75 -2.01828 0.00000 0.00000 -0.00047 -0.00047 -2.01875 D76 0.00027 0.00000 0.00000 -0.00048 -0.00048 -0.00021 D77 -0.30170 0.00000 0.00000 0.00029 0.00029 -0.30142 D78 -2.37629 0.00000 0.00000 0.00027 0.00027 -2.37602 D79 1.78298 0.00000 0.00000 0.00028 0.00028 1.78327 D80 0.30174 0.00000 0.00000 -0.00034 -0.00034 0.30140 D81 2.37632 0.00000 0.00000 -0.00032 -0.00032 2.37600 D82 -1.78295 0.00000 0.00000 -0.00033 -0.00033 -1.78329 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000885 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.873359D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.301 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3834 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0814 -DE/DX = 0.0 ! ! R4 R(1,20) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4114 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0871 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 2.301 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0889 -DE/DX = 0.0 ! ! R14 R(5,16) 1.5146 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0814 -DE/DX = 0.0 ! ! R16 R(6,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.0507 -DE/DX = 0.0 ! ! A2 A(2,1,9) 88.5791 -DE/DX = 0.0 ! ! A3 A(2,1,20) 102.2641 -DE/DX = 0.0 ! ! A4 A(6,1,9) 127.2482 -DE/DX = 0.0 ! ! A5 A(6,1,20) 108.9505 -DE/DX = 0.0 ! ! A6 A(9,1,20) 116.4629 -DE/DX = 0.0 ! ! A7 A(1,2,3) 97.315 -DE/DX = 0.0 ! ! A8 A(1,2,8) 99.4813 -DE/DX = 0.0 ! ! A9 A(1,2,13) 94.1886 -DE/DX = 0.0 ! ! A10 A(3,2,8) 119.0005 -DE/DX = 0.0 ! ! A11 A(3,2,13) 120.6703 -DE/DX = 0.0 ! ! A12 A(8,2,13) 115.9482 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.5413 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.1306 -DE/DX = 0.0 ! ! A15 A(4,3,7) 119.762 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.541 -DE/DX = 0.0 ! ! A17 A(3,4,10) 119.7619 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.1312 -DE/DX = 0.0 ! ! A19 A(4,5,6) 97.3177 -DE/DX = 0.0 ! ! A20 A(4,5,11) 119.0009 -DE/DX = 0.0 ! ! A21 A(4,5,16) 120.6674 -DE/DX = 0.0 ! ! A22 A(6,5,11) 99.4774 -DE/DX = 0.0 ! ! A23 A(6,5,16) 94.1926 -DE/DX = 0.0 ! ! A24 A(11,5,16) 115.9495 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.0503 -DE/DX = 0.0 ! ! A26 A(1,6,12) 127.2464 -DE/DX = 0.0 ! ! A27 A(1,6,19) 108.9507 -DE/DX = 0.0 ! ! A28 A(5,6,12) 88.5881 -DE/DX = 0.0 ! ! A29 A(5,6,19) 102.2603 -DE/DX = 0.0 ! ! A30 A(12,6,19) 116.4616 -DE/DX = 0.0 ! ! A31 A(2,13,14) 110.1641 -DE/DX = 0.0 ! ! A32 A(2,13,15) 108.059 -DE/DX = 0.0 ! ! A33 A(2,13,16) 112.8253 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3234 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9629 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1842 -DE/DX = 0.0 ! ! A37 A(5,16,13) 112.8255 -DE/DX = 0.0 ! ! A38 A(5,16,17) 110.1653 -DE/DX = 0.0 ! ! A39 A(5,16,18) 108.0574 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9626 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3242 -DE/DX = 0.0 ! ! A43 A(6,19,21) 105.8357 -DE/DX = 0.0 ! ! A44 A(1,20,21) 105.8356 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2912 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.561 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8908 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5611 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8907 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5839 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.1024 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -178.2339 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 64.57 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 174.1652 -DE/DX = 0.0 ! ! D5 D(9,1,2,8) 53.0337 -DE/DX = 0.0 ! ! D6 D(9,1,2,13) -64.1624 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 57.3718 -DE/DX = 0.0 ! ! D8 D(20,1,2,8) -63.7596 -DE/DX = 0.0 ! ! D9 D(20,1,2,13) 179.0442 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0076 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -101.5765 -DE/DX = 0.0 ! ! D12 D(2,1,6,19) 109.8936 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) 101.5809 -DE/DX = 0.0 ! ! D14 D(9,1,6,12) -0.0032 -DE/DX = 0.0 ! ! D15 D(9,1,6,19) -148.5331 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) -109.883 -DE/DX = 0.0 ! ! D17 D(20,1,6,12) 148.5329 -DE/DX = 0.0 ! ! D18 D(20,1,6,19) 0.0031 -DE/DX = 0.0 ! ! D19 D(2,1,20,21) -123.8091 -DE/DX = 0.0 ! ! D20 D(6,1,20,21) -10.7362 -DE/DX = 0.0 ! ! D21 D(9,1,20,21) 141.6105 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 66.0229 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -99.6776 -DE/DX = 0.0 ! ! D24 D(8,2,3,4) 171.1549 -DE/DX = 0.0 ! ! D25 D(8,2,3,7) 5.4544 -DE/DX = 0.0 ! ! D26 D(13,2,3,4) -33.2854 -DE/DX = 0.0 ! ! D27 D(13,2,3,7) 161.0141 -DE/DX = 0.0 ! ! D28 D(1,2,13,14) 55.0834 -DE/DX = 0.0 ! ! D29 D(1,2,13,15) 169.6559 -DE/DX = 0.0 ! ! D30 D(1,2,13,16) -69.5316 -DE/DX = 0.0 ! ! D31 D(3,2,13,14) 156.1448 -DE/DX = 0.0 ! ! D32 D(3,2,13,15) -89.2827 -DE/DX = 0.0 ! ! D33 D(3,2,13,16) 31.5298 -DE/DX = 0.0 ! ! D34 D(8,2,13,14) -47.5858 -DE/DX = 0.0 ! ! D35 D(8,2,13,15) 66.9866 -DE/DX = 0.0 ! ! D36 D(8,2,13,16) -172.2008 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 0.0029 -DE/DX = 0.0 ! ! D38 D(2,3,4,10) -165.7525 -DE/DX = 0.0 ! ! D39 D(7,3,4,5) 165.7575 -DE/DX = 0.0 ! ! D40 D(7,3,4,10) 0.0021 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) -66.0258 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) -171.155 -DE/DX = 0.0 ! ! D43 D(3,4,5,16) 33.2881 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) 99.6755 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) -5.4537 -DE/DX = 0.0 ! ! D46 D(10,4,5,16) -161.0106 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 57.0892 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -174.1772 -DE/DX = 0.0 ! ! D49 D(4,5,6,19) -57.3834 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 178.2208 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -53.0455 -DE/DX = 0.0 ! ! D52 D(11,5,6,19) 63.7482 -DE/DX = 0.0 ! ! D53 D(16,5,6,1) -64.5815 -DE/DX = 0.0 ! ! D54 D(16,5,6,12) 64.1522 -DE/DX = 0.0 ! ! D55 D(16,5,6,19) -179.0541 -DE/DX = 0.0 ! ! D56 D(4,5,16,13) -31.5504 -DE/DX = 0.0 ! ! D57 D(4,5,16,17) -156.166 -DE/DX = 0.0 ! ! D58 D(4,5,16,18) 89.2609 -DE/DX = 0.0 ! ! D59 D(6,5,16,13) 69.5161 -DE/DX = 0.0 ! ! D60 D(6,5,16,17) -55.0996 -DE/DX = 0.0 ! ! D61 D(6,5,16,18) -169.6726 -DE/DX = 0.0 ! ! D62 D(11,5,16,13) 172.1831 -DE/DX = 0.0 ! ! D63 D(11,5,16,17) 47.5675 -DE/DX = 0.0 ! ! D64 D(11,5,16,18) -67.0055 -DE/DX = 0.0 ! ! D65 D(1,6,19,21) 10.7314 -DE/DX = 0.0 ! ! D66 D(5,6,19,21) 123.802 -DE/DX = 0.0 ! ! D67 D(12,6,19,21) -141.6095 -DE/DX = 0.0 ! ! D68 D(2,13,16,5) 0.0136 -DE/DX = 0.0 ! ! D69 D(2,13,16,17) 124.1924 -DE/DX = 0.0 ! ! D70 D(2,13,16,18) -120.1529 -DE/DX = 0.0 ! ! D71 D(14,13,16,5) -124.1636 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0151 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6698 -DE/DX = 0.0 ! ! D74 D(15,13,16,5) 120.1822 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.639 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0157 -DE/DX = 0.0 ! ! D77 D(6,19,21,20) -17.2863 -DE/DX = 0.0 ! ! D78 D(6,19,21,22) -136.1512 -DE/DX = 0.0 ! ! D79 D(6,19,21,23) 102.1575 -DE/DX = 0.0 ! ! D80 D(1,20,21,19) 17.2882 -DE/DX = 0.0 ! ! D81 D(1,20,21,22) 136.153 -DE/DX = 0.0 ! ! D82 D(1,20,21,23) -102.1557 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746910 -0.684582 -0.900627 2 6 0 -1.122142 -1.358220 0.260235 3 6 0 -0.826369 -0.724548 1.453146 4 6 0 -0.808200 0.686498 1.480800 5 6 0 -1.087025 1.373813 0.313790 6 6 0 0.764599 0.698443 -0.873634 7 1 0 -0.391394 -1.286050 2.276098 8 1 0 -0.997098 -2.437707 0.190698 9 1 0 0.434661 -1.319343 -1.718559 10 1 0 -0.359302 1.203945 2.324884 11 1 0 -0.934211 2.451618 0.286512 12 1 0 0.469127 1.372379 -1.666062 13 6 0 -2.092765 -0.738733 -0.723753 14 1 0 -1.896144 -1.114343 -1.736950 15 1 0 -3.102779 -1.091901 -0.474078 16 6 0 -2.072883 0.818499 -0.693093 17 1 0 -1.866496 1.228551 -1.690874 18 1 0 -3.073612 1.187219 -0.428930 19 8 0 1.810383 1.121584 -0.056712 20 8 0 1.781081 -1.165867 -0.101301 21 6 0 2.585585 -0.037940 0.212428 22 1 0 2.852383 -0.062024 1.272678 23 1 0 3.493526 -0.037311 -0.416562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301031 0.000000 3 C 2.831439 1.382772 0.000000 4 C 3.157439 2.401919 1.411435 0.000000 5 C 3.012493 2.732784 2.401915 1.382772 0.000000 6 C 1.383401 3.012526 3.157528 2.831466 2.301003 7 H 3.427693 2.145438 1.087077 2.167296 3.377784 8 H 2.702961 1.088927 2.134909 3.385366 3.814567 9 H 1.081404 2.518089 3.464634 3.975425 3.701224 10 H 3.897968 3.377779 2.167294 1.087077 2.145445 11 H 3.751162 3.814561 3.385365 2.134912 1.088926 12 H 2.212271 3.701206 3.975534 3.464785 2.518219 13 C 2.845693 1.514630 2.518501 2.922575 2.559465 14 H 2.805328 2.155760 3.387192 3.844551 3.324324 15 H 3.894606 2.129099 3.005193 3.499907 3.280815 16 C 3.202117 2.559463 2.922522 2.518463 1.514629 17 H 3.333835 3.324496 3.844648 3.387230 2.155772 18 H 4.280481 3.280616 3.499595 3.004976 2.129079 19 O 2.259514 3.853516 3.555325 3.067608 2.931871 20 O 1.392863 2.931964 3.067550 3.555092 3.853351 21 C 2.244496 3.936072 3.694893 3.694774 3.935910 22 H 3.089312 4.301397 3.742288 3.742121 4.301166 23 H 2.863072 4.848427 4.757057 4.756966 4.848313 6 7 8 9 10 6 C 0.000000 7 H 3.898121 0.000000 8 H 3.751242 2.458065 0.000000 9 H 2.212287 4.079309 2.635513 0.000000 10 H 3.427711 2.490679 4.268860 4.831851 0.000000 11 H 2.702872 4.268871 4.890668 4.484893 2.458082 12 H 1.081405 4.832015 4.484878 2.692455 4.079499 13 C 3.201947 3.491893 2.218832 2.777522 4.009124 14 H 3.333326 4.289325 2.505075 2.339875 4.922889 15 H 4.280372 3.866881 2.585926 3.756853 4.542220 16 C 2.845753 4.009068 3.541367 3.451047 3.491863 17 H 2.805630 4.923008 4.211605 3.433344 4.289353 18 H 3.894679 4.541863 4.223262 4.500442 3.866684 19 O 1.392865 4.010801 4.540012 3.257679 3.222781 20 O 2.259510 3.222751 3.069384 2.109959 4.010439 21 C 2.244500 3.831307 4.312188 3.161832 3.831071 22 H 3.089305 3.609319 4.651135 4.046446 3.608980 23 H 2.863091 4.889005 5.127998 3.563069 4.888816 11 12 13 14 15 11 H 0.000000 12 H 2.635652 0.000000 13 C 3.541359 3.450801 0.000000 14 H 4.211389 3.432684 1.098322 0.000000 15 H 4.223471 4.500223 1.098724 1.746802 0.000000 16 C 2.218846 2.777636 1.557661 2.203805 2.181349 17 H 2.505016 2.340179 2.203798 2.343535 2.897151 18 H 2.586039 3.757097 2.181347 2.897333 2.279754 19 O 3.069135 2.109946 4.374961 4.643373 5.404893 20 O 4.539759 3.257667 3.946717 4.024921 4.898625 21 C 4.311885 3.161823 4.822292 5.004460 5.825771 22 H 4.650722 4.046432 5.375700 5.719593 6.290926 23 H 5.127761 3.563070 5.638528 5.652607 6.680322 16 17 18 19 20 16 C 0.000000 17 H 1.098319 0.000000 18 H 1.098725 1.746808 0.000000 19 O 3.946719 4.025092 4.898598 0.000000 20 O 4.375039 4.643792 5.404850 2.288073 0.000000 21 C 4.822321 5.004756 5.825707 1.420518 1.420518 22 H 5.375669 5.719794 6.290746 2.062515 2.062517 23 H 5.638598 5.652974 6.680339 2.074970 2.074969 21 22 23 21 C 0.000000 22 H 1.093567 0.000000 23 H 1.104530 1.806988 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 -0.755792 0.691692 -0.889906 2 6 0 1.102921 1.366411 0.286819 3 6 0 0.813704 0.705862 1.466686 4 6 0 0.813586 -0.705572 1.466813 5 6 0 1.102755 -1.366373 0.287075 6 6 0 -0.755789 -0.691709 -0.889894 7 1 0 0.370471 1.245598 2.299733 8 1 0 0.964143 2.445361 0.238131 9 1 0 -0.450615 1.346227 -1.694819 10 1 0 0.370233 -1.245082 2.299942 11 1 0 0.963805 -2.445307 0.238560 12 1 0 -0.450646 -1.346228 -1.694835 13 6 0 2.082716 0.778697 -0.707515 14 1 0 1.882649 1.171451 -1.713511 15 1 0 3.087787 1.139817 -0.449407 16 6 0 2.082755 -0.778964 -0.707234 17 1 0 1.882973 -1.172083 -1.713141 18 1 0 3.087776 -1.139937 -0.448722 19 8 0 -1.797151 -1.144043 -0.083029 20 8 0 -1.797113 1.144030 -0.082993 21 6 0 -2.587511 0.000002 0.207426 22 1 0 -2.856009 -0.000012 1.267519 23 1 0 -3.494529 0.000028 -0.422894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534449 0.9990727 0.9274447 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07614 1.12041 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19961 1.20300 1.25153 1.28997 Alpha virt. eigenvalues -- 1.31431 1.32934 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53314 1.56391 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64405 1.67982 1.73244 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79218 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02324 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18120 2.18369 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27827 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76756 2.80347 2.88869 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01185 4.12434 4.12774 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925853 0.108684 -0.014279 -0.027142 -0.005097 0.511373 2 C 0.108684 4.996744 0.567563 -0.040452 -0.023076 -0.005099 3 C -0.014279 0.567563 4.863716 0.513843 -0.040454 -0.027135 4 C -0.027142 -0.040452 0.513843 4.863753 0.567552 -0.014279 5 C -0.005097 -0.023076 -0.040454 0.567552 4.996746 0.108684 6 C 0.511373 -0.005099 -0.027135 -0.014279 0.108684 4.925854 7 H 0.000046 -0.049075 0.366954 -0.050069 0.005863 0.000247 8 H -0.008926 0.361727 -0.038390 0.007059 0.000197 0.000944 9 H 0.363409 -0.025389 -0.000242 0.001156 0.001567 -0.045554 10 H 0.000247 0.005862 -0.050069 0.366954 -0.049075 0.000046 11 H 0.000945 0.000197 0.007059 -0.038391 0.361729 -0.008927 12 H -0.045552 0.001566 0.001155 -0.000241 -0.025383 0.363410 13 C -0.016329 0.371245 -0.024796 -0.030119 -0.035089 -0.008676 14 H -0.005290 -0.037713 0.003489 0.000899 0.001628 0.000464 15 H 0.002107 -0.034288 -0.005804 0.001826 0.002206 0.000388 16 C -0.008677 -0.035093 -0.030114 -0.024796 0.371236 -0.016334 17 H 0.000464 0.001630 0.000899 0.003490 -0.037704 -0.005286 18 H 0.000388 0.002204 0.001828 -0.005808 -0.034292 0.002106 19 O -0.040900 -0.000063 0.002494 0.001623 -0.020448 0.232648 20 O 0.232645 -0.020445 0.001624 0.002496 -0.000063 -0.040900 21 C -0.062516 0.001062 0.002093 0.002094 0.001062 -0.062518 22 H 0.005088 0.000223 -0.000026 -0.000026 0.000223 0.005087 23 H 0.005052 -0.000104 0.000173 0.000173 -0.000104 0.005053 7 8 9 10 11 12 1 C 0.000046 -0.008926 0.363409 0.000247 0.000945 -0.045552 2 C -0.049075 0.361727 -0.025389 0.005862 0.000197 0.001566 3 C 0.366954 -0.038390 -0.000242 -0.050069 0.007059 0.001155 4 C -0.050069 0.007059 0.001156 0.366954 -0.038391 -0.000241 5 C 0.005863 0.000197 0.001567 -0.049075 0.361729 -0.025383 6 C 0.000247 0.000944 -0.045554 0.000046 -0.008927 0.363410 7 H 0.612029 -0.007911 -0.000105 -0.007056 -0.000146 0.000012 8 H -0.007911 0.610156 0.000007 -0.000146 -0.000003 -0.000045 9 H -0.000105 0.000007 0.566958 0.000012 -0.000045 -0.000242 10 H -0.007056 -0.000146 0.000012 0.612030 -0.007911 -0.000105 11 H -0.000146 -0.000003 -0.000045 -0.007911 0.610150 0.000007 12 H 0.000012 -0.000045 -0.000242 -0.000105 0.000007 0.566961 13 C 0.005622 -0.053192 -0.002068 -0.000116 0.005215 0.000177 14 H -0.000185 -0.001210 0.007915 0.000016 -0.000165 -0.000511 15 H -0.000064 -0.000543 -0.000275 -0.000002 -0.000109 0.000014 16 C -0.000116 0.005215 0.000178 0.005622 -0.053189 -0.002064 17 H 0.000016 -0.000165 -0.000510 -0.000185 -0.001213 0.007909 18 H -0.000002 -0.000109 0.000014 -0.000064 -0.000541 -0.000275 19 O -0.000013 -0.000014 0.002095 0.000455 0.000695 -0.034868 20 O 0.000455 0.000694 -0.034865 -0.000013 -0.000014 0.002095 21 C 0.000109 -0.000074 0.005511 0.000109 -0.000074 0.005511 22 H 0.000087 0.000003 -0.000316 0.000088 0.000003 -0.000316 23 H 0.000002 0.000000 0.000722 0.000002 0.000000 0.000722 13 14 15 16 17 18 1 C -0.016329 -0.005290 0.002107 -0.008677 0.000464 0.000388 2 C 0.371245 -0.037713 -0.034288 -0.035093 0.001630 0.002204 3 C -0.024796 0.003489 -0.005804 -0.030114 0.000899 0.001828 4 C -0.030119 0.000899 0.001826 -0.024796 0.003490 -0.005808 5 C -0.035089 0.001628 0.002206 0.371236 -0.037704 -0.034292 6 C -0.008676 0.000464 0.000388 -0.016334 -0.005286 0.002106 7 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 8 H -0.053192 -0.001210 -0.000543 0.005215 -0.000165 -0.000109 9 H -0.002068 0.007915 -0.000275 0.000178 -0.000510 0.000014 10 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 11 H 0.005215 -0.000165 -0.000109 -0.053189 -0.001213 -0.000541 12 H 0.000177 -0.000511 0.000014 -0.002064 0.007909 -0.000275 13 C 5.075081 0.356907 0.368641 0.329148 -0.028745 -0.035155 14 H 0.356907 0.625256 -0.043451 -0.028744 -0.011487 0.004712 15 H 0.368641 -0.043451 0.601474 -0.035153 0.004710 -0.010679 16 C 0.329148 -0.028744 -0.035153 5.075074 0.356915 0.368642 17 H -0.028745 -0.011487 0.004710 0.356915 0.625235 -0.043448 18 H -0.035155 0.004712 -0.010679 0.368642 -0.043448 0.601474 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 23 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 19 20 21 22 23 1 C -0.040900 0.232645 -0.062516 0.005088 0.005052 2 C -0.000063 -0.020445 0.001062 0.000223 -0.000104 3 C 0.002494 0.001624 0.002093 -0.000026 0.000173 4 C 0.001623 0.002496 0.002094 -0.000026 0.000173 5 C -0.020448 -0.000063 0.001062 0.000223 -0.000104 6 C 0.232648 -0.040900 -0.062518 0.005087 0.005053 7 H -0.000013 0.000455 0.000109 0.000087 0.000002 8 H -0.000014 0.000694 -0.000074 0.000003 0.000000 9 H 0.002095 -0.034865 0.005511 -0.000316 0.000722 10 H 0.000455 -0.000013 0.000109 0.000088 0.000002 11 H 0.000695 -0.000014 -0.000074 0.000003 0.000000 12 H -0.034868 0.002095 0.005511 -0.000316 0.000722 13 C 0.000172 0.000367 0.000003 -0.000003 0.000003 14 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 -0.000003 0.000003 17 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198883 -0.046023 0.265672 -0.034076 -0.050477 20 O -0.046023 8.198873 0.265672 -0.034075 -0.050476 21 C 0.265672 0.265672 4.653414 0.370049 0.344919 22 H -0.034076 -0.034075 0.370049 0.603049 -0.067639 23 H -0.050477 -0.050476 0.344919 -0.067639 0.685970 Mulliken charges: 1 1 C 0.078408 2 C -0.147911 3 C -0.101580 4 C -0.101595 5 C -0.147905 6 C 0.078403 7 H 0.123302 8 H 0.124724 9 H 0.160068 10 H 0.123300 11 H 0.124728 12 H 0.160062 13 C -0.278294 14 H 0.127343 15 H 0.149025 16 C -0.278293 17 H 0.127348 18 H 0.149028 19 O -0.478335 20 O -0.478332 21 C 0.207917 22 H 0.152582 23 H 0.126007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238476 2 C -0.023187 3 C 0.021721 4 C 0.021705 5 C -0.023177 6 C 0.238465 13 C -0.001926 16 C -0.001916 19 O -0.478335 20 O -0.478332 21 C 0.486506 Electronic spatial extent (au): = 1485.1472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1276 Y= 0.0000 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5569 YY= -66.3030 ZZ= -62.1438 XY= -0.0001 XZ= -2.8236 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0001 XZ= -2.8236 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7712 YYY= 0.0005 ZZZ= -0.9027 XYY= 4.0790 XXY= 0.0004 XXZ= 0.4494 XZZ= -11.0205 YZZ= 0.0002 YYZ= -2.8063 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8807 YYYY= -453.5168 ZZZZ= -374.8148 XXXY= -0.0012 XXXZ= -18.8594 YYYX= 0.0015 YYYZ= 0.0004 ZZZX= -10.3965 ZZZY= 0.0029 XXYY= -281.2183 XXZZ= -255.2224 YYZZ= -134.4996 XXYZ= -0.0017 YYXZ= -1.1860 ZZXY= 0.0002 N-N= 6.491489537739D+02 E-N=-2.463405735785D+03 KE= 4.958693060782D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RB3LYP|6-31G(d)|C9H12O2|KH1015|06-M ar-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,0.7469095404,-0.68458 16373,-0.9006266047|C,-1.1221420944,-1.35822042,0.2602346361|C,-0.8263 687464,-0.7245483713,1.4531456517|C,-0.8081998425,0.686498317,1.480800 2385|C,-1.0870254378,1.3738131497,0.3137903405|C,0.764599016,0.6984427 422,-0.8736341001|H,-0.3913944935,-1.2860498282,2.276097926|H,-0.99709 77299,-2.4377070163,0.1906976719|H,0.4346608661,-1.319342937,-1.718558 7886|H,-0.3593022519,1.2039448965,2.3248839178|H,-0.9342110819,2.45161 8057,0.2865124038|H,0.4691266205,1.3723791208,-1.6660621972|C,-2.09276 46959,-0.7387332338,-0.7237527604|H,-1.8961443,-1.1143432242,-1.736950 2016|H,-3.1027788764,-1.0919008786,-0.4740782414|C,-2.072882727,0.8184 991693,-0.6930928107|H,-1.8664964727,1.2285508797,-1.6908738983|H,-3.0 736119977,1.1872189943,-0.4289296397|O,1.8103827447,1.1215842953,-0.05 67122711|O,1.7810813611,-1.1658670014,-0.101301189|C,2.5855847934,-0.0 379398144,0.2124284238|H,2.852382885,-0.062023698,1.2726775992|H,3.493 5259208,-0.0373105612,-0.4165621066||Version=EM64W-G09RevD.01|State=1- A|HF=-500.4905865|RMSD=6.744e-009|RMSF=1.522e-006|Dipole=-0.0495324,0. 0089429,-0.4265454|Quadrupole=0.3233433,-1.7087108,1.3853675,-0.066991 5,2.0964961,-0.0872353|PG=C01 [X(C9H12O2)]||@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 18 minutes 27.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 15:29:34 2018. 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Endo B3YLP-6-31 G(d) Fragment TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7469095404,-0.6845816373,-0.9006266047 C,0,-1.1221420944,-1.35822042,0.2602346361 C,0,-0.8263687464,-0.7245483713,1.4531456517 C,0,-0.8081998425,0.686498317,1.4808002385 C,0,-1.0870254378,1.3738131497,0.3137903405 C,0,0.764599016,0.6984427422,-0.8736341001 H,0,-0.3913944935,-1.2860498282,2.276097926 H,0,-0.9970977299,-2.4377070163,0.1906976719 H,0,0.4346608661,-1.319342937,-1.7185587886 H,0,-0.3593022519,1.2039448965,2.3248839178 H,0,-0.9342110819,2.451618057,0.2865124038 H,0,0.4691266205,1.3723791208,-1.6660621972 C,0,-2.0927646959,-0.7387332338,-0.7237527604 H,0,-1.8961443,-1.1143432242,-1.7369502016 H,0,-3.1027788764,-1.0919008786,-0.4740782414 C,0,-2.072882727,0.8184991693,-0.6930928107 H,0,-1.8664964727,1.2285508797,-1.6908738983 H,0,-3.0736119977,1.1872189943,-0.4289296397 O,0,1.8103827447,1.1215842953,-0.0567122711 O,0,1.7810813611,-1.1658670014,-0.101301189 C,0,2.5855847934,-0.0379398144,0.2124284238 H,0,2.852382885,-0.062023698,1.2726775992 H,0,3.4935259208,-0.0373105612,-0.4165621066 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.301 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3834 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4114 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0871 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3828 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.301 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0889 calculate D2E/DX2 analytically ! ! R14 R(5,16) 1.5146 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(6,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.0507 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 88.5791 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 102.2641 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 127.2482 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 108.9505 calculate D2E/DX2 analytically ! ! A6 A(9,1,20) 116.4629 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 97.315 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 99.4813 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 94.1886 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 119.0005 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 120.6703 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 115.9482 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.5413 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.1306 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 119.762 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.541 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 119.7619 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.1312 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 97.3177 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 119.0009 calculate D2E/DX2 analytically ! ! A21 A(4,5,16) 120.6674 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 99.4774 calculate D2E/DX2 analytically ! ! A23 A(6,5,16) 94.1926 calculate D2E/DX2 analytically ! ! A24 A(11,5,16) 115.9495 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.0503 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 127.2464 calculate D2E/DX2 analytically ! ! A27 A(1,6,19) 108.9507 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 88.5881 calculate D2E/DX2 analytically ! ! A29 A(5,6,19) 102.2603 calculate D2E/DX2 analytically ! ! A30 A(12,6,19) 116.4616 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 110.1641 calculate D2E/DX2 analytically ! ! A32 A(2,13,15) 108.059 calculate D2E/DX2 analytically ! ! A33 A(2,13,16) 112.8253 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3234 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9629 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1842 calculate D2E/DX2 analytically ! ! A37 A(5,16,13) 112.8255 calculate D2E/DX2 analytically ! ! A38 A(5,16,17) 110.1653 calculate D2E/DX2 analytically ! ! A39 A(5,16,18) 108.0574 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9626 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.184 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3242 calculate D2E/DX2 analytically ! ! A43 A(6,19,21) 105.8357 calculate D2E/DX2 analytically ! ! A44 A(1,20,21) 105.8356 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2912 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.561 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.8908 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5611 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.8907 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5839 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -57.1024 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -178.2339 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 64.57 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 174.1652 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,8) 53.0337 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,13) -64.1624 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 57.3718 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,8) -63.7596 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,13) 179.0442 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0076 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -101.5765 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,19) 109.8936 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,5) 101.5809 calculate D2E/DX2 analytically ! ! D14 D(9,1,6,12) -0.0032 calculate D2E/DX2 analytically ! ! D15 D(9,1,6,19) -148.5331 calculate D2E/DX2 analytically ! ! D16 D(20,1,6,5) -109.883 calculate D2E/DX2 analytically ! ! D17 D(20,1,6,12) 148.5329 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,19) 0.0031 calculate D2E/DX2 analytically ! ! D19 D(2,1,20,21) -123.8091 calculate D2E/DX2 analytically ! ! D20 D(6,1,20,21) -10.7362 calculate D2E/DX2 analytically ! ! D21 D(9,1,20,21) 141.6105 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 66.0229 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -99.6776 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,4) 171.1549 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,7) 5.4544 calculate D2E/DX2 analytically ! ! D26 D(13,2,3,4) -33.2854 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,7) 161.0141 calculate D2E/DX2 analytically ! ! D28 D(1,2,13,14) 55.0834 calculate D2E/DX2 analytically ! ! D29 D(1,2,13,15) 169.6559 calculate D2E/DX2 analytically ! ! D30 D(1,2,13,16) -69.5316 calculate D2E/DX2 analytically ! ! D31 D(3,2,13,14) 156.1448 calculate D2E/DX2 analytically ! ! D32 D(3,2,13,15) -89.2827 calculate D2E/DX2 analytically ! ! D33 D(3,2,13,16) 31.5298 calculate D2E/DX2 analytically ! ! D34 D(8,2,13,14) -47.5858 calculate D2E/DX2 analytically ! ! D35 D(8,2,13,15) 66.9866 calculate D2E/DX2 analytically ! ! D36 D(8,2,13,16) -172.2008 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 0.0029 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,10) -165.7525 calculate D2E/DX2 analytically ! ! D39 D(7,3,4,5) 165.7575 calculate D2E/DX2 analytically ! ! D40 D(7,3,4,10) 0.0021 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) -66.0258 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) -171.155 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,16) 33.2881 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) 99.6755 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) -5.4537 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,16) -161.0106 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 57.0892 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -174.1772 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,19) -57.3834 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 178.2208 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) -53.0455 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,19) 63.7482 calculate D2E/DX2 analytically ! ! D53 D(16,5,6,1) -64.5815 calculate D2E/DX2 analytically ! ! D54 D(16,5,6,12) 64.1522 calculate D2E/DX2 analytically ! ! D55 D(16,5,6,19) -179.0541 calculate D2E/DX2 analytically ! ! D56 D(4,5,16,13) -31.5504 calculate D2E/DX2 analytically ! ! D57 D(4,5,16,17) -156.166 calculate D2E/DX2 analytically ! ! D58 D(4,5,16,18) 89.2609 calculate D2E/DX2 analytically ! ! D59 D(6,5,16,13) 69.5161 calculate D2E/DX2 analytically ! ! D60 D(6,5,16,17) -55.0996 calculate D2E/DX2 analytically ! ! D61 D(6,5,16,18) -169.6726 calculate D2E/DX2 analytically ! ! D62 D(11,5,16,13) 172.1831 calculate D2E/DX2 analytically ! ! D63 D(11,5,16,17) 47.5675 calculate D2E/DX2 analytically ! ! D64 D(11,5,16,18) -67.0055 calculate D2E/DX2 analytically ! ! D65 D(1,6,19,21) 10.7314 calculate D2E/DX2 analytically ! ! D66 D(5,6,19,21) 123.802 calculate D2E/DX2 analytically ! ! D67 D(12,6,19,21) -141.6095 calculate D2E/DX2 analytically ! ! D68 D(2,13,16,5) 0.0136 calculate D2E/DX2 analytically ! ! D69 D(2,13,16,17) 124.1924 calculate D2E/DX2 analytically ! ! D70 D(2,13,16,18) -120.1529 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,5) -124.1636 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0151 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.6698 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,5) 120.1822 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.639 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0157 calculate D2E/DX2 analytically ! ! D77 D(6,19,21,20) -17.2863 calculate D2E/DX2 analytically ! ! D78 D(6,19,21,22) -136.1512 calculate D2E/DX2 analytically ! ! D79 D(6,19,21,23) 102.1575 calculate D2E/DX2 analytically ! ! D80 D(1,20,21,19) 17.2882 calculate D2E/DX2 analytically ! ! D81 D(1,20,21,22) 136.153 calculate D2E/DX2 analytically ! ! D82 D(1,20,21,23) -102.1557 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 0.746910 -0.684582 -0.900627 2 6 0 -1.122142 -1.358220 0.260235 3 6 0 -0.826369 -0.724548 1.453146 4 6 0 -0.808200 0.686498 1.480800 5 6 0 -1.087025 1.373813 0.313790 6 6 0 0.764599 0.698443 -0.873634 7 1 0 -0.391394 -1.286050 2.276098 8 1 0 -0.997098 -2.437707 0.190698 9 1 0 0.434661 -1.319343 -1.718559 10 1 0 -0.359302 1.203945 2.324884 11 1 0 -0.934211 2.451618 0.286512 12 1 0 0.469127 1.372379 -1.666062 13 6 0 -2.092765 -0.738733 -0.723753 14 1 0 -1.896144 -1.114343 -1.736950 15 1 0 -3.102779 -1.091901 -0.474078 16 6 0 -2.072883 0.818499 -0.693093 17 1 0 -1.866496 1.228551 -1.690874 18 1 0 -3.073612 1.187219 -0.428930 19 8 0 1.810383 1.121584 -0.056712 20 8 0 1.781081 -1.165867 -0.101301 21 6 0 2.585585 -0.037940 0.212428 22 1 0 2.852383 -0.062024 1.272678 23 1 0 3.493526 -0.037311 -0.416562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.301031 0.000000 3 C 2.831439 1.382772 0.000000 4 C 3.157439 2.401919 1.411435 0.000000 5 C 3.012493 2.732784 2.401915 1.382772 0.000000 6 C 1.383401 3.012526 3.157528 2.831466 2.301003 7 H 3.427693 2.145438 1.087077 2.167296 3.377784 8 H 2.702961 1.088927 2.134909 3.385366 3.814567 9 H 1.081404 2.518089 3.464634 3.975425 3.701224 10 H 3.897968 3.377779 2.167294 1.087077 2.145445 11 H 3.751162 3.814561 3.385365 2.134912 1.088926 12 H 2.212271 3.701206 3.975534 3.464785 2.518219 13 C 2.845693 1.514630 2.518501 2.922575 2.559465 14 H 2.805328 2.155760 3.387192 3.844551 3.324324 15 H 3.894606 2.129099 3.005193 3.499907 3.280815 16 C 3.202117 2.559463 2.922522 2.518463 1.514629 17 H 3.333835 3.324496 3.844648 3.387230 2.155772 18 H 4.280481 3.280616 3.499595 3.004976 2.129079 19 O 2.259514 3.853516 3.555325 3.067608 2.931871 20 O 1.392863 2.931964 3.067550 3.555092 3.853351 21 C 2.244496 3.936072 3.694893 3.694774 3.935910 22 H 3.089312 4.301397 3.742288 3.742121 4.301166 23 H 2.863072 4.848427 4.757057 4.756966 4.848313 6 7 8 9 10 6 C 0.000000 7 H 3.898121 0.000000 8 H 3.751242 2.458065 0.000000 9 H 2.212287 4.079309 2.635513 0.000000 10 H 3.427711 2.490679 4.268860 4.831851 0.000000 11 H 2.702872 4.268871 4.890668 4.484893 2.458082 12 H 1.081405 4.832015 4.484878 2.692455 4.079499 13 C 3.201947 3.491893 2.218832 2.777522 4.009124 14 H 3.333326 4.289325 2.505075 2.339875 4.922889 15 H 4.280372 3.866881 2.585926 3.756853 4.542220 16 C 2.845753 4.009068 3.541367 3.451047 3.491863 17 H 2.805630 4.923008 4.211605 3.433344 4.289353 18 H 3.894679 4.541863 4.223262 4.500442 3.866684 19 O 1.392865 4.010801 4.540012 3.257679 3.222781 20 O 2.259510 3.222751 3.069384 2.109959 4.010439 21 C 2.244500 3.831307 4.312188 3.161832 3.831071 22 H 3.089305 3.609319 4.651135 4.046446 3.608980 23 H 2.863091 4.889005 5.127998 3.563069 4.888816 11 12 13 14 15 11 H 0.000000 12 H 2.635652 0.000000 13 C 3.541359 3.450801 0.000000 14 H 4.211389 3.432684 1.098322 0.000000 15 H 4.223471 4.500223 1.098724 1.746802 0.000000 16 C 2.218846 2.777636 1.557661 2.203805 2.181349 17 H 2.505016 2.340179 2.203798 2.343535 2.897151 18 H 2.586039 3.757097 2.181347 2.897333 2.279754 19 O 3.069135 2.109946 4.374961 4.643373 5.404893 20 O 4.539759 3.257667 3.946717 4.024921 4.898625 21 C 4.311885 3.161823 4.822292 5.004460 5.825771 22 H 4.650722 4.046432 5.375700 5.719593 6.290926 23 H 5.127761 3.563070 5.638528 5.652607 6.680322 16 17 18 19 20 16 C 0.000000 17 H 1.098319 0.000000 18 H 1.098725 1.746808 0.000000 19 O 3.946719 4.025092 4.898598 0.000000 20 O 4.375039 4.643792 5.404850 2.288073 0.000000 21 C 4.822321 5.004756 5.825707 1.420518 1.420518 22 H 5.375669 5.719794 6.290746 2.062515 2.062517 23 H 5.638598 5.652974 6.680339 2.074970 2.074969 21 22 23 21 C 0.000000 22 H 1.093567 0.000000 23 H 1.104530 1.806988 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 -0.755792 0.691692 -0.889906 2 6 0 1.102921 1.366411 0.286819 3 6 0 0.813704 0.705862 1.466686 4 6 0 0.813586 -0.705572 1.466813 5 6 0 1.102755 -1.366373 0.287075 6 6 0 -0.755789 -0.691709 -0.889894 7 1 0 0.370471 1.245598 2.299733 8 1 0 0.964143 2.445361 0.238131 9 1 0 -0.450615 1.346227 -1.694819 10 1 0 0.370233 -1.245082 2.299942 11 1 0 0.963805 -2.445307 0.238560 12 1 0 -0.450646 -1.346228 -1.694835 13 6 0 2.082716 0.778697 -0.707515 14 1 0 1.882649 1.171451 -1.713511 15 1 0 3.087787 1.139817 -0.449407 16 6 0 2.082755 -0.778964 -0.707234 17 1 0 1.882973 -1.172083 -1.713141 18 1 0 3.087776 -1.139937 -0.448722 19 8 0 -1.797151 -1.144043 -0.083029 20 8 0 -1.797113 1.144030 -0.082993 21 6 0 -2.587511 0.000002 0.207426 22 1 0 -2.856009 -0.000012 1.267519 23 1 0 -3.494529 0.000028 -0.422894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534449 0.9990727 0.9274447 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1489537739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kh1015\Desktop\Imperial\Computational\Y3 TS\Exercise 2\Endo B3YLP-6-31 G(d) Fragment TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586537 A.U. after 1 cycles NFock= 1 Conv=0.67D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.76D-13 9.63D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.33D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82475 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07614 1.12041 1.12968 1.14032 Alpha virt. eigenvalues -- 1.14812 1.19961 1.20300 1.25153 1.28997 Alpha virt. eigenvalues -- 1.31431 1.32934 1.39991 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53314 1.56391 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64405 1.67982 1.73244 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79218 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01547 2.02324 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18120 2.18369 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27827 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45990 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76756 2.80347 2.88869 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01185 4.12434 4.12774 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925851 0.108684 -0.014279 -0.027142 -0.005097 0.511373 2 C 0.108684 4.996743 0.567563 -0.040452 -0.023076 -0.005099 3 C -0.014279 0.567563 4.863715 0.513843 -0.040454 -0.027135 4 C -0.027142 -0.040452 0.513843 4.863754 0.567552 -0.014279 5 C -0.005097 -0.023076 -0.040454 0.567552 4.996747 0.108684 6 C 0.511373 -0.005099 -0.027135 -0.014279 0.108684 4.925856 7 H 0.000046 -0.049075 0.366954 -0.050069 0.005863 0.000247 8 H -0.008926 0.361727 -0.038390 0.007059 0.000197 0.000944 9 H 0.363409 -0.025389 -0.000242 0.001156 0.001567 -0.045554 10 H 0.000247 0.005862 -0.050069 0.366954 -0.049075 0.000046 11 H 0.000945 0.000197 0.007059 -0.038391 0.361729 -0.008927 12 H -0.045552 0.001566 0.001155 -0.000241 -0.025383 0.363410 13 C -0.016329 0.371245 -0.024796 -0.030119 -0.035089 -0.008676 14 H -0.005290 -0.037713 0.003489 0.000899 0.001628 0.000464 15 H 0.002106 -0.034288 -0.005804 0.001826 0.002206 0.000388 16 C -0.008677 -0.035093 -0.030114 -0.024796 0.371236 -0.016334 17 H 0.000464 0.001630 0.000899 0.003490 -0.037704 -0.005286 18 H 0.000388 0.002204 0.001828 -0.005808 -0.034292 0.002106 19 O -0.040900 -0.000063 0.002494 0.001623 -0.020448 0.232648 20 O 0.232645 -0.020445 0.001624 0.002496 -0.000063 -0.040900 21 C -0.062516 0.001062 0.002093 0.002094 0.001062 -0.062518 22 H 0.005088 0.000223 -0.000026 -0.000026 0.000223 0.005087 23 H 0.005052 -0.000104 0.000173 0.000173 -0.000104 0.005053 7 8 9 10 11 12 1 C 0.000046 -0.008926 0.363409 0.000247 0.000945 -0.045552 2 C -0.049075 0.361727 -0.025389 0.005862 0.000197 0.001566 3 C 0.366954 -0.038390 -0.000242 -0.050069 0.007059 0.001155 4 C -0.050069 0.007059 0.001156 0.366954 -0.038391 -0.000241 5 C 0.005863 0.000197 0.001567 -0.049075 0.361729 -0.025383 6 C 0.000247 0.000944 -0.045554 0.000046 -0.008927 0.363410 7 H 0.612029 -0.007911 -0.000105 -0.007056 -0.000146 0.000012 8 H -0.007911 0.610156 0.000007 -0.000146 -0.000003 -0.000045 9 H -0.000105 0.000007 0.566958 0.000012 -0.000045 -0.000242 10 H -0.007056 -0.000146 0.000012 0.612030 -0.007911 -0.000105 11 H -0.000146 -0.000003 -0.000045 -0.007911 0.610150 0.000007 12 H 0.000012 -0.000045 -0.000242 -0.000105 0.000007 0.566961 13 C 0.005622 -0.053192 -0.002068 -0.000116 0.005215 0.000177 14 H -0.000185 -0.001210 0.007915 0.000016 -0.000165 -0.000511 15 H -0.000064 -0.000543 -0.000275 -0.000002 -0.000109 0.000014 16 C -0.000116 0.005215 0.000178 0.005622 -0.053189 -0.002064 17 H 0.000016 -0.000165 -0.000510 -0.000185 -0.001213 0.007909 18 H -0.000002 -0.000109 0.000014 -0.000064 -0.000541 -0.000275 19 O -0.000013 -0.000014 0.002095 0.000455 0.000695 -0.034868 20 O 0.000455 0.000694 -0.034865 -0.000013 -0.000014 0.002095 21 C 0.000109 -0.000074 0.005511 0.000109 -0.000074 0.005511 22 H 0.000087 0.000003 -0.000316 0.000088 0.000003 -0.000316 23 H 0.000002 0.000000 0.000722 0.000002 0.000000 0.000722 13 14 15 16 17 18 1 C -0.016329 -0.005290 0.002106 -0.008677 0.000464 0.000388 2 C 0.371245 -0.037713 -0.034288 -0.035093 0.001630 0.002204 3 C -0.024796 0.003489 -0.005804 -0.030114 0.000899 0.001828 4 C -0.030119 0.000899 0.001826 -0.024796 0.003490 -0.005808 5 C -0.035089 0.001628 0.002206 0.371236 -0.037704 -0.034292 6 C -0.008676 0.000464 0.000388 -0.016334 -0.005286 0.002106 7 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 8 H -0.053192 -0.001210 -0.000543 0.005215 -0.000165 -0.000109 9 H -0.002068 0.007915 -0.000275 0.000178 -0.000510 0.000014 10 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 11 H 0.005215 -0.000165 -0.000109 -0.053189 -0.001213 -0.000541 12 H 0.000177 -0.000511 0.000014 -0.002064 0.007909 -0.000275 13 C 5.075080 0.356907 0.368641 0.329148 -0.028745 -0.035155 14 H 0.356907 0.625256 -0.043451 -0.028744 -0.011487 0.004712 15 H 0.368641 -0.043451 0.601474 -0.035153 0.004710 -0.010679 16 C 0.329148 -0.028744 -0.035153 5.075074 0.356915 0.368642 17 H -0.028745 -0.011487 0.004710 0.356915 0.625235 -0.043448 18 H -0.035155 0.004712 -0.010679 0.368642 -0.043448 0.601473 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 23 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 19 20 21 22 23 1 C -0.040900 0.232645 -0.062516 0.005088 0.005052 2 C -0.000063 -0.020445 0.001062 0.000223 -0.000104 3 C 0.002494 0.001624 0.002093 -0.000026 0.000173 4 C 0.001623 0.002496 0.002094 -0.000026 0.000173 5 C -0.020448 -0.000063 0.001062 0.000223 -0.000104 6 C 0.232648 -0.040900 -0.062518 0.005087 0.005053 7 H -0.000013 0.000455 0.000109 0.000087 0.000002 8 H -0.000014 0.000694 -0.000074 0.000003 0.000000 9 H 0.002095 -0.034865 0.005511 -0.000316 0.000722 10 H 0.000455 -0.000013 0.000109 0.000088 0.000002 11 H 0.000695 -0.000014 -0.000074 0.000003 0.000000 12 H -0.034868 0.002095 0.005511 -0.000316 0.000722 13 C 0.000172 0.000367 0.000003 -0.000003 0.000003 14 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 -0.000003 0.000003 17 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198883 -0.046023 0.265672 -0.034076 -0.050477 20 O -0.046023 8.198873 0.265672 -0.034075 -0.050476 21 C 0.265672 0.265672 4.653414 0.370049 0.344919 22 H -0.034076 -0.034075 0.370049 0.603049 -0.067639 23 H -0.050477 -0.050476 0.344919 -0.067639 0.685970 Mulliken charges: 1 1 C 0.078409 2 C -0.147910 3 C -0.101580 4 C -0.101596 5 C -0.147906 6 C 0.078402 7 H 0.123302 8 H 0.124724 9 H 0.160068 10 H 0.123300 11 H 0.124729 12 H 0.160062 13 C -0.278293 14 H 0.127343 15 H 0.149025 16 C -0.278293 17 H 0.127348 18 H 0.149028 19 O -0.478335 20 O -0.478332 21 C 0.207918 22 H 0.152582 23 H 0.126006 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238477 2 C -0.023186 3 C 0.021721 4 C 0.021705 5 C -0.023178 6 C 0.238464 13 C -0.001926 16 C -0.001916 19 O -0.478335 20 O -0.478332 21 C 0.486506 APT charges: 1 1 C 0.311537 2 C 0.096338 3 C -0.068016 4 C -0.068073 5 C 0.096366 6 C 0.311529 7 H 0.007990 8 H -0.023350 9 H 0.010266 10 H 0.007988 11 H -0.023339 12 H 0.010269 13 C 0.094291 14 H -0.045915 15 H -0.051913 16 C 0.094288 17 H -0.045908 18 H -0.051918 19 O -0.647118 20 O -0.647130 21 C 0.812948 22 H -0.052728 23 H -0.128401 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321803 2 C 0.072988 3 C -0.060027 4 C -0.060085 5 C 0.073027 6 C 0.321798 13 C -0.003537 16 C -0.003538 19 O -0.647118 20 O -0.647130 21 C 0.631818 Electronic spatial extent (au): = 1485.1472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1276 Y= 0.0000 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5569 YY= -66.3030 ZZ= -62.1438 XY= -0.0001 XZ= -2.8236 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0001 XZ= -2.8236 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7712 YYY= 0.0005 ZZZ= -0.9027 XYY= 4.0790 XXY= 0.0004 XXZ= 0.4494 XZZ= -11.0205 YZZ= 0.0002 YYZ= -2.8063 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8806 YYYY= -453.5167 ZZZZ= -374.8147 XXXY= -0.0012 XXXZ= -18.8594 YYYX= 0.0015 YYYZ= 0.0004 ZZZX= -10.3965 ZZZY= 0.0029 XXYY= -281.2183 XXZZ= -255.2224 YYZZ= -134.4996 XXYZ= -0.0017 YYXZ= -1.1860 ZZXY= 0.0002 N-N= 6.491489537739D+02 E-N=-2.463405741976D+03 KE= 4.958693079879D+02 Exact polarizability: 113.355 0.001 96.186 1.771 0.000 95.221 Approx polarizability: 162.474 0.003 175.998 16.890 -0.001 166.126 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9406 -6.4086 -4.6918 -4.6409 0.0001 0.0004 Low frequencies --- 0.0008 65.8890 111.2168 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1829236 6.7632491 5.4463747 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9406 65.8786 111.2161 Red. masses -- 7.0574 3.4204 2.2878 Frc consts -- 1.1284 0.0087 0.0167 IR Inten -- 0.5112 0.3412 1.2851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 2 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 3 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 4 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 5 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 6 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 7 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 8 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 9 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 10 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 11 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 12 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 13 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 14 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 15 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 16 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 17 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 18 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 19 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 23 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8462 162.6221 167.6927 Red. masses -- 4.4025 2.6031 4.6552 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 2 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 3 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 4 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 5 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 6 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 7 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 8 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 9 1 0.00 -0.04 -0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 10 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 11 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 12 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 13 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 14 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 15 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 16 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 17 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 18 1 -0.20 -0.18 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 19 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 23 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 7 8 9 A A A Frequencies -- 232.5610 264.5742 391.1538 Red. masses -- 4.1725 4.1079 3.2720 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0750 0.7801 3.5598 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 2 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 3 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 4 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 5 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 6 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 7 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 8 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 9 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 10 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 11 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 12 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 13 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 14 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 15 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 16 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 17 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 18 1 0.02 0.21 0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 22 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 23 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 10 11 12 A A A Frequencies -- 527.5318 549.2875 582.5786 Red. masses -- 3.2826 5.4809 3.8356 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0237 0.0082 1.1328 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 2 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 0.07 0.03 0.04 3 6 0.23 0.03 0.08 -0.07 0.18 0.20 -0.12 0.03 -0.02 4 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 0.12 0.03 0.02 5 6 0.09 -0.02 0.05 0.08 0.06 -0.16 -0.07 0.03 -0.04 6 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 7 1 0.52 0.08 0.21 -0.04 0.02 0.31 -0.28 0.00 -0.09 8 1 0.04 0.00 0.02 0.09 0.07 -0.09 0.04 0.03 -0.02 9 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 0.36 0.05 0.34 10 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 0.28 0.00 0.09 11 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 -0.04 0.03 0.02 12 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 -0.36 0.05 -0.34 13 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 14 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 15 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 0.06 -0.02 -0.16 16 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 17 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 18 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 -0.06 -0.02 0.16 19 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 0.04 -0.01 0.09 20 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 23 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 597.3806 700.9971 744.6185 Red. masses -- 5.4916 1.1697 6.5782 Frc consts -- 1.1546 0.3386 2.1489 IR Inten -- 2.4042 19.8499 1.5324 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 2 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 3 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 4 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 5 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 6 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 7 1 0.04 -0.22 -0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 8 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 9 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 10 1 0.04 0.22 -0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 11 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 12 1 0.20 0.01 0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 13 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 0.01 0.01 14 1 0.08 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 15 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.03 -0.06 16 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 -0.01 0.01 17 1 0.08 0.04 0.05 0.00 0.02 0.00 -0.06 0.02 0.01 18 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 19 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 20 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 23 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 16 17 18 A A A Frequencies -- 781.2029 817.5894 818.3871 Red. masses -- 1.1467 1.6039 1.5528 Frc consts -- 0.4123 0.6317 0.6128 IR Inten -- 15.4319 0.9096 26.6470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 2 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 3 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 4 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 5 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 6 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 7 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.14 -0.05 0.00 8 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 9 1 0.38 0.18 0.33 0.01 -0.02 0.05 -0.40 -0.20 -0.48 10 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 11 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 12 1 0.38 -0.18 0.33 -0.01 -0.02 -0.05 0.40 -0.20 0.48 13 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 14 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 15 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 16 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 17 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 18 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.04 -0.02 0.01 -0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 0.02 -0.01 -0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 20 21 A A A Frequencies -- 837.5998 849.3898 866.8219 Red. masses -- 1.9909 1.6200 3.8466 Frc consts -- 0.8230 0.6886 1.7029 IR Inten -- 0.6360 1.7940 11.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 2 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 3 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 4 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 5 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 7 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 8 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 9 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 10 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 11 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 12 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 13 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 14 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 15 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 16 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 17 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 18 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8639 961.4602 961.7357 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6567 0.1783 0.7978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 2 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.02 -0.10 0.00 3 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 -0.12 0.04 0.03 4 6 0.02 -0.04 -0.05 0.06 0.02 0.01 0.12 0.04 -0.03 5 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.01 -0.10 0.00 6 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 7 1 0.10 -0.23 0.24 -0.31 -0.09 -0.14 0.53 0.12 0.32 8 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.05 -0.11 -0.11 9 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.00 -0.01 10 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.14 -0.53 0.12 -0.32 11 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.04 -0.11 0.11 12 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.03 0.01 0.01 13 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 0.07 0.04 -0.01 14 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 15 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 16 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 -0.07 0.04 0.01 17 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 18 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 972.1287 1008.1360 1016.8958 Red. masses -- 3.5435 1.7772 5.8220 Frc consts -- 1.9730 1.0642 3.5471 IR Inten -- 62.0288 6.3562 2.2998 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 2 6 0.00 0.04 0.01 0.06 0.08 0.02 0.03 -0.02 0.02 3 6 0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 4 6 -0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 5 6 0.00 0.04 -0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 6 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 7 1 0.01 -0.02 -0.02 0.33 0.04 0.01 0.08 -0.05 0.02 8 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 9 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 10 1 -0.01 -0.02 0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 11 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 12 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 13 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 15 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 16 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 18 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 19 8 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 20 8 0.06 0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 23 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 28 29 30 A A A Frequencies -- 1024.9493 1051.8569 1072.3376 Red. masses -- 2.8538 2.0157 1.8904 Frc consts -- 1.7664 1.3140 1.2808 IR Inten -- 4.6112 5.3935 82.6127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 2 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 3 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 4 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 5 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 6 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 7 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 8 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 9 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 10 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 11 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 12 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 13 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 14 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 15 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 16 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 17 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 18 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 19 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 20 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 22 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 23 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 31 32 33 A A A Frequencies -- 1080.2041 1111.3751 1163.9716 Red. masses -- 3.0191 1.7462 1.5058 Frc consts -- 2.0756 1.2708 1.2020 IR Inten -- 1.4130 4.7890 9.4570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 2 6 0.01 -0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 3 6 -0.01 0.00 0.01 -0.01 0.10 0.04 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 5 6 -0.01 -0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 6 6 0.13 0.00 -0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 7 1 -0.02 -0.02 0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 8 1 0.02 -0.01 -0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 9 1 -0.60 -0.07 -0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 10 1 0.02 -0.02 -0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 11 1 -0.02 -0.01 0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 12 1 0.60 -0.07 0.07 -0.05 -0.08 0.02 -0.07 -0.13 0.07 13 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 14 1 0.03 0.03 -0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 15 1 -0.01 -0.03 0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 16 6 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 17 1 -0.03 0.03 0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 18 1 0.01 -0.03 -0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 19 8 -0.12 0.05 0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 20 8 0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 23 1 0.00 0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6587 1191.3270 1198.8440 Red. masses -- 1.1792 1.1627 1.9772 Frc consts -- 0.9800 0.9723 1.6743 IR Inten -- 65.3471 0.0072 235.5589 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 0.06 2 6 0.00 0.00 0.02 -0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 4 6 0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 5 6 0.00 0.00 0.02 0.02 -0.04 -0.06 0.01 0.00 0.00 6 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 7 1 0.06 0.37 -0.22 0.06 0.36 -0.21 0.03 0.21 -0.13 8 1 -0.22 -0.02 0.34 -0.24 -0.05 0.49 -0.13 -0.01 0.19 9 1 0.03 -0.06 -0.07 -0.03 0.00 -0.01 -0.37 0.35 0.20 10 1 0.06 -0.37 -0.22 -0.06 0.36 0.21 0.03 -0.21 -0.13 11 1 -0.22 0.02 0.34 0.24 -0.05 -0.49 -0.13 0.01 0.19 12 1 0.03 0.06 -0.07 0.03 0.00 0.01 -0.37 -0.35 0.20 13 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.14 -0.28 -0.14 0.02 -0.07 -0.03 0.05 -0.12 -0.05 15 1 -0.03 0.01 0.04 0.04 -0.09 -0.02 0.04 -0.10 -0.02 16 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 17 1 0.14 0.28 -0.14 -0.02 -0.07 0.03 0.05 0.12 -0.05 18 1 -0.03 -0.01 0.04 -0.04 -0.09 0.02 0.04 0.10 -0.02 19 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 -0.08 21 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 0.04 23 1 -0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 -0.05 37 38 39 A A A Frequencies -- 1212.5935 1233.9277 1290.5959 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3212 4.8143 3.6956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 6 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 7 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 8 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 9 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 10 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 11 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 12 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 13 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 14 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 15 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 16 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 17 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 19 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 40 41 42 A A A Frequencies -- 1305.0092 1324.0195 1370.2922 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5258 9.8548 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 3 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 4 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 5 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 6 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 8 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 9 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 10 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 11 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 12 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 13 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 14 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 15 1 -0.02 0.07 0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 16 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 17 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 18 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1425 1459.6297 1461.2481 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6900 3.5774 IR Inten -- 2.7883 5.4390 58.7349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 2 6 0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 0.06 -0.05 3 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 0.09 0.05 5 6 -0.06 -0.04 0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 6 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 7 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 8 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 9 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.41 -0.16 -0.17 10 1 0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 -0.12 -0.08 11 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 -0.18 -0.04 0.10 12 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.41 0.16 -0.17 13 6 -0.06 0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 14 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 15 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 16 6 0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 17 1 -0.11 -0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 18 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 22 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 23 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 46 47 48 A A A Frequencies -- 1483.5662 1518.1602 1539.0053 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.6990 0.8049 9.8819 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 2 6 0.06 0.00 -0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 3 6 -0.02 0.12 0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 4 6 -0.02 -0.12 0.04 -0.01 0.01 0.02 0.00 0.04 0.02 5 6 0.06 0.00 -0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 6 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 7 1 -0.07 -0.25 0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 8 1 -0.22 -0.01 0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 9 1 -0.04 0.02 0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 10 1 -0.07 0.25 0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 11 1 -0.22 0.01 0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 12 1 -0.04 -0.02 0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 13 6 -0.01 -0.03 0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 14 1 -0.11 0.10 0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 15 1 -0.06 0.07 0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 16 6 -0.01 0.03 0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 17 1 -0.11 -0.10 0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 18 1 -0.06 -0.07 0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 23 1 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 49 50 51 A A A Frequencies -- 1568.9708 1573.4568 1613.1461 Red. masses -- 2.6905 1.2353 3.8025 Frc consts -- 3.9022 1.8019 5.8299 IR Inten -- 18.6421 1.1867 1.7836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.01 -0.01 0.05 0.01 0.01 0.00 0.00 2 6 -0.03 -0.08 0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 3 6 0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 0.12 -0.22 4 6 0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 0.12 0.21 5 6 -0.03 0.08 0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 6 6 0.00 -0.13 0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 7 1 -0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 8 1 0.03 -0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 9 1 0.08 -0.05 -0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 10 1 -0.01 0.17 0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 11 1 0.03 0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 12 1 0.08 0.05 -0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 13 6 -0.02 0.02 0.01 0.00 0.01 0.00 0.02 0.01 -0.03 14 1 0.31 0.01 -0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 15 1 0.06 0.04 -0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 16 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 17 1 0.31 -0.01 -0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 18 1 0.06 -0.04 -0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 19 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.06 0.00 0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 0.38 0.00 0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 23 1 0.23 0.00 -0.36 -0.38 0.00 0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6952 3016.5016 3032.3293 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6957 36.2134 76.4880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 1 0.00 -0.01 0.01 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 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 12 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 14 1 0.00 0.00 0.01 -0.09 0.13 -0.36 -0.10 0.16 -0.43 15 1 -0.01 0.00 0.00 0.53 0.18 0.15 0.48 0.16 0.14 16 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 17 1 0.00 0.00 0.01 0.09 0.13 0.36 -0.10 -0.15 -0.41 18 1 -0.01 0.00 0.00 -0.53 0.18 -0.15 0.50 -0.17 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 3033.4208 3058.2861 3111.5143 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2505 IR Inten -- 3.7391 54.7724 40.9647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 13 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 14 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 15 1 0.37 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 16 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 17 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 18 1 -0.35 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3565 3163.3339 3182.8085 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0052 2.4060 29.6827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 3 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.04 4 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.04 5 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 -0.26 0.31 0.49 8 1 -0.09 0.62 -0.03 -0.09 0.66 -0.03 -0.04 0.31 -0.02 9 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 0.26 0.31 -0.49 11 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 0.04 0.31 0.02 12 1 0.00 -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 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6405 3240.2165 3259.5993 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9027 IR Inten -- 25.2835 0.3592 8.2316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 7 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 -0.21 -0.43 0.51 -0.20 -0.44 0.51 10 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.00 0.00 0.00 0.21 -0.43 -0.52 -0.20 0.44 0.51 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.876171806.416251945.92872 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 0.00000 Z 0.02683 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95344 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.4 (Joules/Mol) 121.38800 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 160.01 189.70 233.98 241.27 (Kelvin) 334.60 380.66 562.78 759.00 790.30 838.20 859.50 1008.58 1071.34 1123.98 1176.33 1177.48 1205.12 1222.08 1247.16 1332.11 1383.33 1383.72 1398.67 1450.48 1463.08 1474.67 1513.39 1542.85 1554.17 1599.02 1674.69 1708.77 1714.05 1724.87 1744.65 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.41 2134.52 2184.29 2214.28 2257.40 2263.85 2320.95 4268.41 4340.07 4362.84 4364.41 4400.19 4476.77 4547.04 4551.33 4579.35 4602.12 4661.94 4689.83 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158439 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.631 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.099 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132878D-72 -72.876547 -167.804451 Total V=0 0.126290D+17 16.101368 37.074769 Vib (Bot) 0.279414D-86 -86.553752 -199.297379 Vib (Bot) 1 0.313235D+01 0.495870 1.141783 Vib (Bot) 2 0.184109D+01 0.265074 0.610357 Vib (Bot) 3 0.154552D+01 0.189074 0.435358 Vib (Bot) 4 0.124215D+01 0.094175 0.216845 Vib (Bot) 5 0.120266D+01 0.080142 0.184533 Vib (Bot) 6 0.845958D+00 -0.072651 -0.167286 Vib (Bot) 7 0.732466D+00 -0.135212 -0.311338 Vib (Bot) 8 0.458599D+00 -0.338567 -0.779579 Vib (Bot) 9 0.303861D+00 -0.517325 -1.191185 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252122 Vib (Bot) 11 0.260889D+00 -0.583544 -1.343660 Vib (Bot) 12 0.250631D+00 -0.600966 -1.383775 Vib (V=0) 0.265560D+03 2.424163 5.581840 Vib (V=0) 1 0.367200D+01 0.564903 1.300738 Vib (V=0) 2 0.240777D+01 0.381616 0.878703 Vib (V=0) 3 0.212438D+01 0.327233 0.753482 Vib (V=0) 4 0.183901D+01 0.264583 0.609226 Vib (V=0) 5 0.180245D+01 0.255864 0.589148 Vib (V=0) 6 0.148267D+01 0.171045 0.393846 Vib (V=0) 7 0.138685D+01 0.142030 0.327036 Vib (V=0) 8 0.117846D+01 0.071316 0.164212 Vib (V=0) 9 0.108509D+01 0.035466 0.081664 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645098D+06 5.809626 13.377157 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000168 -0.000005504 0.000001820 2 6 0.000000441 0.000000491 -0.000001423 3 6 -0.000000989 0.000001636 -0.000000643 4 6 0.000000575 -0.000001175 0.000001391 5 6 0.000002753 -0.000000201 -0.000004334 6 6 -0.000000704 0.000001406 0.000001237 7 1 -0.000001576 0.000000138 0.000000026 8 1 -0.000000311 0.000000137 -0.000000182 9 1 0.000002069 0.000000567 -0.000000163 10 1 -0.000001595 0.000000057 0.000000029 11 1 -0.000002095 0.000000450 0.000000434 12 1 -0.000001987 0.000000745 0.000001319 13 6 0.000000088 -0.000000335 -0.000000777 14 1 0.000000515 -0.000000042 -0.000000943 15 1 0.000000205 0.000000150 -0.000001295 16 6 -0.000000641 0.000000573 -0.000001276 17 1 0.000001296 -0.000000049 -0.000000956 18 1 0.000000232 -0.000000014 -0.000001889 19 8 0.000004453 0.000000926 0.000000917 20 8 0.000000716 -0.000000470 -0.000001466 21 6 -0.000001630 0.000000860 0.000004401 22 1 -0.000001107 -0.000000468 0.000001961 23 1 -0.000000541 0.000000120 0.000001810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005504 RMS 0.000001539 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002973 RMS 0.000000622 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03049 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11815 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33663 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R12 R1 D15 D17 D21 1 0.56946 0.56943 -0.17308 0.17306 0.15255 D67 D43 D26 D33 D56 1 -0.15254 -0.12040 0.12040 -0.11463 0.11463 Angle between quadratic step and forces= 74.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012802 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34832 0.00000 0.00000 0.00000 0.00000 4.34832 R2 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R3 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R4 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R5 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R9 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R10 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 4.34827 0.00000 0.00000 0.00006 0.00006 4.34833 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R23 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R24 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 A1 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A2 1.54600 0.00000 0.00000 0.00005 0.00005 1.54605 A3 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A4 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A5 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A6 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A7 1.69847 0.00000 0.00000 0.00002 0.00002 1.69849 A8 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A9 1.64390 0.00000 0.00000 0.00003 0.00003 1.64394 A10 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A11 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A12 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A13 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A14 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A15 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A19 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A20 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A21 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A22 1.73621 0.00000 0.00000 0.00005 0.00005 1.73626 A23 1.64397 0.00000 0.00000 -0.00004 -0.00004 1.64393 A24 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A25 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A26 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A27 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A28 1.54615 0.00000 0.00000 -0.00010 -0.00010 1.54605 A29 1.78478 0.00000 0.00000 0.00005 0.00005 1.78483 A30 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A31 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A32 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A39 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A40 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A43 1.84718 0.00000 0.00000 0.00003 0.00003 1.84721 A44 1.84718 0.00000 0.00000 0.00003 0.00003 1.84721 A45 1.87258 0.00000 0.00000 0.00002 0.00002 1.87260 A46 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A47 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A48 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A49 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A50 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -0.99663 0.00000 0.00000 0.00012 0.00012 -0.99651 D2 -3.11077 0.00000 0.00000 0.00011 0.00011 -3.11066 D3 1.12696 0.00000 0.00000 0.00010 0.00010 1.12706 D4 3.03976 0.00000 0.00000 0.00011 0.00011 3.03987 D5 0.92561 0.00000 0.00000 0.00011 0.00011 0.92572 D6 -1.11985 0.00000 0.00000 0.00010 0.00010 -1.11975 D7 1.00133 0.00000 0.00000 0.00012 0.00012 1.00145 D8 -1.11282 0.00000 0.00000 0.00012 0.00012 -1.11270 D9 3.12491 0.00000 0.00000 0.00011 0.00011 3.12502 D10 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D11 -1.77284 0.00000 0.00000 0.00000 0.00000 -1.77285 D12 1.91801 0.00000 0.00000 -0.00007 -0.00007 1.91794 D13 1.77292 0.00000 0.00000 -0.00007 -0.00007 1.77285 D14 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D15 -2.59239 0.00000 0.00000 0.00000 0.00000 -2.59239 D16 -1.91782 0.00000 0.00000 -0.00012 -0.00012 -1.91794 D17 2.59239 0.00000 0.00000 0.00001 0.00001 2.59239 D18 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D19 -2.16088 0.00000 0.00000 0.00022 0.00022 -2.16065 D20 -0.18738 0.00000 0.00000 0.00022 0.00022 -0.18717 D21 2.47157 0.00000 0.00000 0.00017 0.00017 2.47174 D22 1.15232 0.00000 0.00000 0.00003 0.00003 1.15235 D23 -1.73970 0.00000 0.00000 0.00001 0.00001 -1.73970 D24 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D25 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D26 -0.58094 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D27 2.81023 0.00000 0.00000 -0.00004 -0.00004 2.81018 D28 0.96139 0.00000 0.00000 0.00014 0.00014 0.96153 D29 2.96105 0.00000 0.00000 0.00015 0.00015 2.96120 D30 -1.21356 0.00000 0.00000 0.00013 0.00013 -1.21342 D31 2.72524 0.00000 0.00000 0.00019 0.00019 2.72543 D32 -1.55828 0.00000 0.00000 0.00019 0.00019 -1.55809 D33 0.55030 0.00000 0.00000 0.00018 0.00018 0.55048 D34 -0.83053 0.00000 0.00000 0.00014 0.00014 -0.83039 D35 1.16914 0.00000 0.00000 0.00014 0.00014 1.16928 D36 -3.00547 0.00000 0.00000 0.00013 0.00013 -3.00534 D37 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D38 -2.89293 0.00000 0.00000 -0.00006 -0.00006 -2.89298 D39 2.89301 0.00000 0.00000 -0.00003 -0.00003 2.89298 D40 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D41 -1.15237 0.00000 0.00000 0.00002 0.00002 -1.15234 D42 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D43 0.58099 0.00000 0.00000 -0.00003 -0.00003 0.58096 D44 1.73967 0.00000 0.00000 0.00003 0.00003 1.73970 D45 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D46 -2.81017 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D47 0.99639 0.00000 0.00000 0.00012 0.00012 0.99651 D48 -3.03996 0.00000 0.00000 0.00010 0.00010 -3.03987 D49 -1.00153 0.00000 0.00000 0.00008 0.00008 -1.00145 D50 3.11054 0.00000 0.00000 0.00012 0.00012 3.11066 D51 -0.92582 0.00000 0.00000 0.00010 0.00010 -0.92572 D52 1.11262 0.00000 0.00000 0.00008 0.00008 1.11270 D53 -1.12716 0.00000 0.00000 0.00010 0.00010 -1.12706 D54 1.11967 0.00000 0.00000 0.00008 0.00008 1.11975 D55 -3.12508 0.00000 0.00000 0.00007 0.00007 -3.12502 D56 -0.55066 0.00000 0.00000 0.00018 0.00018 -0.55047 D57 -2.72561 0.00000 0.00000 0.00019 0.00019 -2.72542 D58 1.55790 0.00000 0.00000 0.00019 0.00019 1.55809 D59 1.21328 0.00000 0.00000 0.00014 0.00014 1.21342 D60 -0.96167 0.00000 0.00000 0.00014 0.00014 -0.96153 D61 -2.96135 0.00000 0.00000 0.00015 0.00015 -2.96120 D62 3.00516 0.00000 0.00000 0.00018 0.00018 3.00534 D63 0.83021 0.00000 0.00000 0.00018 0.00018 0.83039 D64 -1.16947 0.00000 0.00000 0.00019 0.00019 -1.16928 D65 0.18730 0.00000 0.00000 -0.00013 -0.00013 0.18717 D66 2.16075 0.00000 0.00000 -0.00010 -0.00010 2.16065 D67 -2.47155 0.00000 0.00000 -0.00019 -0.00019 -2.47174 D68 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D69 2.16757 0.00000 0.00000 -0.00025 -0.00025 2.16732 D70 -2.09706 0.00000 0.00000 -0.00026 -0.00026 -2.09732 D71 -2.16706 0.00000 0.00000 -0.00026 -0.00026 -2.16732 D72 0.00026 0.00000 0.00000 -0.00027 -0.00027 0.00000 D73 2.01882 0.00000 0.00000 -0.00027 -0.00027 2.01855 D74 2.09758 0.00000 0.00000 -0.00026 -0.00026 2.09732 D75 -2.01828 0.00000 0.00000 -0.00027 -0.00027 -2.01855 D76 0.00027 0.00000 0.00000 -0.00028 -0.00028 0.00000 D77 -0.30170 0.00000 0.00000 0.00026 0.00026 -0.30144 D78 -2.37629 0.00000 0.00000 0.00025 0.00025 -2.37604 D79 1.78298 0.00000 0.00000 0.00026 0.00026 1.78325 D80 0.30174 0.00000 0.00000 -0.00030 -0.00030 0.30144 D81 2.37632 0.00000 0.00000 -0.00028 -0.00028 2.37604 D82 -1.78295 0.00000 0.00000 -0.00029 -0.00029 -1.78325 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-1.460358D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.301 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3834 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0814 -DE/DX = 0.0 ! ! R4 R(1,20) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,13) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4114 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0871 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 2.301 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0889 -DE/DX = 0.0 ! ! R14 R(5,16) 1.5146 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0814 -DE/DX = 0.0 ! ! R16 R(6,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.0507 -DE/DX = 0.0 ! ! A2 A(2,1,9) 88.5791 -DE/DX = 0.0 ! ! A3 A(2,1,20) 102.2641 -DE/DX = 0.0 ! ! A4 A(6,1,9) 127.2482 -DE/DX = 0.0 ! ! A5 A(6,1,20) 108.9505 -DE/DX = 0.0 ! ! A6 A(9,1,20) 116.4629 -DE/DX = 0.0 ! ! A7 A(1,2,3) 97.315 -DE/DX = 0.0 ! ! A8 A(1,2,8) 99.4813 -DE/DX = 0.0 ! ! A9 A(1,2,13) 94.1886 -DE/DX = 0.0 ! ! A10 A(3,2,8) 119.0005 -DE/DX = 0.0 ! ! A11 A(3,2,13) 120.6703 -DE/DX = 0.0 ! ! A12 A(8,2,13) 115.9482 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.5413 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.1306 -DE/DX = 0.0 ! ! A15 A(4,3,7) 119.762 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.541 -DE/DX = 0.0 ! ! A17 A(3,4,10) 119.7619 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.1312 -DE/DX = 0.0 ! ! A19 A(4,5,6) 97.3177 -DE/DX = 0.0 ! ! A20 A(4,5,11) 119.0009 -DE/DX = 0.0 ! ! A21 A(4,5,16) 120.6674 -DE/DX = 0.0 ! ! A22 A(6,5,11) 99.4774 -DE/DX = 0.0 ! ! A23 A(6,5,16) 94.1926 -DE/DX = 0.0 ! ! A24 A(11,5,16) 115.9495 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.0503 -DE/DX = 0.0 ! ! A26 A(1,6,12) 127.2464 -DE/DX = 0.0 ! ! A27 A(1,6,19) 108.9507 -DE/DX = 0.0 ! ! A28 A(5,6,12) 88.5881 -DE/DX = 0.0 ! ! A29 A(5,6,19) 102.2603 -DE/DX = 0.0 ! ! A30 A(12,6,19) 116.4616 -DE/DX = 0.0 ! ! A31 A(2,13,14) 110.1641 -DE/DX = 0.0 ! ! A32 A(2,13,15) 108.059 -DE/DX = 0.0 ! ! A33 A(2,13,16) 112.8253 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3234 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9629 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1842 -DE/DX = 0.0 ! ! A37 A(5,16,13) 112.8255 -DE/DX = 0.0 ! ! A38 A(5,16,17) 110.1653 -DE/DX = 0.0 ! ! A39 A(5,16,18) 108.0574 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9626 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3242 -DE/DX = 0.0 ! ! A43 A(6,19,21) 105.8357 -DE/DX = 0.0 ! ! A44 A(1,20,21) 105.8356 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2912 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.561 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8908 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5611 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8907 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5839 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -57.1024 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -178.2339 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 64.57 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 174.1652 -DE/DX = 0.0 ! ! D5 D(9,1,2,8) 53.0337 -DE/DX = 0.0 ! ! D6 D(9,1,2,13) -64.1624 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 57.3718 -DE/DX = 0.0 ! ! D8 D(20,1,2,8) -63.7596 -DE/DX = 0.0 ! ! D9 D(20,1,2,13) 179.0442 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0076 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -101.5765 -DE/DX = 0.0 ! ! D12 D(2,1,6,19) 109.8936 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) 101.5809 -DE/DX = 0.0 ! ! D14 D(9,1,6,12) -0.0032 -DE/DX = 0.0 ! ! D15 D(9,1,6,19) -148.5331 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) -109.883 -DE/DX = 0.0 ! ! D17 D(20,1,6,12) 148.5329 -DE/DX = 0.0 ! ! D18 D(20,1,6,19) 0.0031 -DE/DX = 0.0 ! ! D19 D(2,1,20,21) -123.8091 -DE/DX = 0.0 ! ! D20 D(6,1,20,21) -10.7362 -DE/DX = 0.0 ! ! D21 D(9,1,20,21) 141.6105 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 66.0229 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -99.6776 -DE/DX = 0.0 ! ! D24 D(8,2,3,4) 171.1549 -DE/DX = 0.0 ! ! D25 D(8,2,3,7) 5.4544 -DE/DX = 0.0 ! ! D26 D(13,2,3,4) -33.2854 -DE/DX = 0.0 ! ! D27 D(13,2,3,7) 161.0141 -DE/DX = 0.0 ! ! D28 D(1,2,13,14) 55.0834 -DE/DX = 0.0 ! ! D29 D(1,2,13,15) 169.6559 -DE/DX = 0.0 ! ! D30 D(1,2,13,16) -69.5316 -DE/DX = 0.0 ! ! D31 D(3,2,13,14) 156.1448 -DE/DX = 0.0 ! ! D32 D(3,2,13,15) -89.2827 -DE/DX = 0.0 ! ! D33 D(3,2,13,16) 31.5298 -DE/DX = 0.0 ! ! D34 D(8,2,13,14) -47.5858 -DE/DX = 0.0 ! ! D35 D(8,2,13,15) 66.9866 -DE/DX = 0.0 ! ! D36 D(8,2,13,16) -172.2008 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 0.0029 -DE/DX = 0.0 ! ! D38 D(2,3,4,10) -165.7525 -DE/DX = 0.0 ! ! D39 D(7,3,4,5) 165.7575 -DE/DX = 0.0 ! ! D40 D(7,3,4,10) 0.0021 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) -66.0258 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) -171.155 -DE/DX = 0.0 ! ! D43 D(3,4,5,16) 33.2881 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) 99.6755 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) -5.4537 -DE/DX = 0.0 ! ! D46 D(10,4,5,16) -161.0106 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 57.0892 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -174.1772 -DE/DX = 0.0 ! ! D49 D(4,5,6,19) -57.3834 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 178.2208 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -53.0455 -DE/DX = 0.0 ! ! D52 D(11,5,6,19) 63.7482 -DE/DX = 0.0 ! ! D53 D(16,5,6,1) -64.5815 -DE/DX = 0.0 ! ! D54 D(16,5,6,12) 64.1522 -DE/DX = 0.0 ! ! D55 D(16,5,6,19) -179.0541 -DE/DX = 0.0 ! ! D56 D(4,5,16,13) -31.5504 -DE/DX = 0.0 ! ! D57 D(4,5,16,17) -156.166 -DE/DX = 0.0 ! ! D58 D(4,5,16,18) 89.2609 -DE/DX = 0.0 ! ! D59 D(6,5,16,13) 69.5161 -DE/DX = 0.0 ! ! D60 D(6,5,16,17) -55.0996 -DE/DX = 0.0 ! ! D61 D(6,5,16,18) -169.6726 -DE/DX = 0.0 ! ! D62 D(11,5,16,13) 172.1831 -DE/DX = 0.0 ! ! D63 D(11,5,16,17) 47.5675 -DE/DX = 0.0 ! ! D64 D(11,5,16,18) -67.0055 -DE/DX = 0.0 ! ! D65 D(1,6,19,21) 10.7314 -DE/DX = 0.0 ! ! D66 D(5,6,19,21) 123.802 -DE/DX = 0.0 ! ! D67 D(12,6,19,21) -141.6095 -DE/DX = 0.0 ! ! D68 D(2,13,16,5) 0.0136 -DE/DX = 0.0 ! ! D69 D(2,13,16,17) 124.1924 -DE/DX = 0.0 ! ! D70 D(2,13,16,18) -120.1529 -DE/DX = 0.0 ! ! D71 D(14,13,16,5) -124.1636 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0151 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6698 -DE/DX = 0.0 ! ! D74 D(15,13,16,5) 120.1822 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.639 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0157 -DE/DX = 0.0 ! ! D77 D(6,19,21,20) -17.2863 -DE/DX = 0.0 ! ! D78 D(6,19,21,22) -136.1512 -DE/DX = 0.0 ! ! D79 D(6,19,21,23) 102.1575 -DE/DX = 0.0 ! ! D80 D(1,20,21,19) 17.2882 -DE/DX = 0.0 ! ! D81 D(1,20,21,22) 136.153 -DE/DX = 0.0 ! ! D82 D(1,20,21,23) -102.1557 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d)|C9H12O2|KH1015|06- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.7469095404,-0.6845816373,-0.9 006266047|C,-1.1221420944,-1.35822042,0.2602346361|C,-0.8263687464,-0. 7245483713,1.4531456517|C,-0.8081998425,0.686498317,1.4808002385|C,-1. 0870254378,1.3738131497,0.3137903405|C,0.764599016,0.6984427422,-0.873 6341001|H,-0.3913944935,-1.2860498282,2.276097926|H,-0.9970977299,-2.4 377070163,0.1906976719|H,0.4346608661,-1.319342937,-1.7185587886|H,-0. 3593022519,1.2039448965,2.3248839178|H,-0.9342110819,2.451618057,0.286 5124038|H,0.4691266205,1.3723791208,-1.6660621972|C,-2.0927646959,-0.7 387332338,-0.7237527604|H,-1.8961443,-1.1143432242,-1.7369502016|H,-3. 1027788764,-1.0919008786,-0.4740782414|C,-2.072882727,0.8184991693,-0. 6930928107|H,-1.8664964727,1.2285508797,-1.6908738983|H,-3.0736119977, 1.1872189943,-0.4289296397|O,1.8103827447,1.1215842953,-0.0567122711|O ,1.7810813611,-1.1658670014,-0.101301189|C,2.5855847934,-0.0379398144, 0.2124284238|H,2.852382885,-0.062023698,1.2726775992|H,3.4935259208,-0 .0373105612,-0.4165621066||Version=EM64W-G09RevD.01|State=1-A|HF=-500. 4905865|RMSD=6.669e-009|RMSF=1.539e-006|ZeroPoint=0.1934441|Thermal=0. 2029316|Dipole=-0.0495322,0.0089356,-0.4265451|DipoleDeriv=0.6993791,- 0.2597321,0.0293651,-0.5539995,0.1460866,0.0297406,0.4217759,-0.110478 6,0.0891447,0.1663346,0.1526667,0.0508258,0.0073743,0.1137179,0.018152 2,-0.0315224,-0.0011193,0.0089609,-0.1609755,-0.2058699,0.1116074,0.03 27026,-0.0066553,-0.0163667,0.181031,-0.0347861,-0.0364185,-0.1566035, 0.2051707,0.1200641,-0.0359388,-0.0130418,0.0143897,0.1805809,0.031165 4,-0.034575,0.1622594,-0.1557664,0.0443321,-0.0073986,0.1183711,-0.015 1486,-0.0317724,0.0061606,0.0084675,0.7195809,0.2437455,0.0384237,0.52 24023,0.1228215,-0.0289375,0.4454277,0.1010544,0.0921838,0.0654159,0.0 513607,-0.1163072,0.0179513,0.007464,0.0663671,-0.0515461,0.0627471,-0 .0489103,0.0294973,-0.0129845,-0.0278506,0.0139397,-0.1380933,-0.00091 96,-0.0338847,0.0134314,0.0385473,0.0055635,0.0426922,-0.0173666,0.002 4118,0.0636857,-0.0362943,-0.0292551,-0.0921399,-0.0384508,0.0636703,- 0.0481242,-0.1199015,-0.0172728,0.0140832,-0.0608863,-0.0538104,-0.058 9471,-0.053788,0.0293989,0.0097619,-0.0274688,-0.0168944,-0.1372421,-0 .0052613,-0.0349166,-0.0194446,0.0378263,0.0044728,-0.040574,-0.017990 6,0.0001288,0.0595964,0.0405533,-0.0269,0.0966786,-0.0332608,0.1007823 ,0.0025422,-0.062826,0.0053,-0.0049621,0.0101541,0.0201835,0.0980468,0 .1870524,0.0309069,0.0392776,0.0692347,0.0079582,-0.0170282,-0.0582342 ,-0.0359232,-0.1028166,-0.1516236,-0.2025262,-0.1115513,-0.0034401,-0. 0121122,0.0265472,0.0145534,-0.0021618,-0.0088984,0.0202392,0.1005179, -0.0027273,-0.0632333,-0.0087016,-0.0002004,-0.0159007,0.0173118,-0.10 58921,0.1825457,0.0296573,-0.0432367,0.0690751,-0.0078324,-0.0222797,0 .0615377,-0.0335609,0.1087684,-0.1451016,-0.1992092,0.1173889,0.000726 2,0.0179319,0.0234532,-0.014346,-0.0012686,0.0091095,0.0200017,-1.2200 482,-0.0133548,-0.0872782,-0.012762,-0.508746,0.0589471,-0.6172054,-0. 1039405,-0.2125596,-1.2186035,0.0348919,-0.0879906,0.0549066,-0.511889 8,-0.0683252,-0.6132326,0.1080459,-0.2108957,1.3193942,-0.0095269,0.02 74156,-0.0138534,0.6171921,0.0018874,0.2504307,-0.0009609,0.5022567,-0 .0517824,0.0010953,-0.0021249,0.0032305,0.0305025,0.0032943,-0.1116154 ,0.0046962,-0.1369037,-0.3170829,0.0028548,0.0727088,0.0005275,0.01661 73,0.0010436,0.1918342,-0.0004801,-0.0847387|Polar=113.3580276,-0.1845 202,96.1880283,-1.7457832,0.0415342,95.2168625|PG=C01 [X(C9H12O2)]|NIm ag=1||0.28539011,-0.00381737,0.68410740,0.24293038,0.18631795,0.430337 03,0.03148128,0.03909149,-0.02465362,0.23670143,0.00674509,-0.00927733 ,-0.00475861,-0.05734906,0.66328218,-0.04735223,-0.05434853,0.02089668 ,0.20843065,0.13321209,0.50312728,0.00019523,0.00461313,0.00350852,-0. 08017670,-0.02247018,-0.07742290,0.22085607,0.03179118,0.04045629,-0.0 2694882,-0.03832144,-0.16822843,-0.07414925,-0.04200992,0.65227162,0.0 3287556,0.03409552,-0.02768055,-0.09919639,-0.13030071,-0.29577043,0.1 9926915,-0.00917619,0.65586520,0.00339904,0.00761000,0.00282165,0.0020 5318,-0.00788395,0.01104621,-0.06937258,-0.02317684,-0.03072023,0.2231 1868,-0.02986827,-0.04539369,0.01677429,0.01360579,-0.03340341,-0.0700 7244,0.01832969,-0.30408283,0.02582327,0.04520507,0.64951065,0.0098478 4,0.02427649,-0.01579199,-0.00396253,-0.02690973,0.02217322,-0.0306590 3,-0.03264523,-0.10992846,0.20116370,0.00381144,0.65636276,0.01011840, 0.03239317,-0.00900062,-0.01016027,-0.00186269,0.01551211,0.00187800,- 0.01440516,-0.00384536,-0.07859420,0.03970475,-0.09422822,0.23976175,0 .00478834,-0.00383457,-0.00098241,0.00138296,-0.00523045,0.00765521,0. 00645538,-0.03693704,0.02468792,0.02304275,-0.17810477,0.13743364,0.06 023621,0.67065989,-0.02277978,-0.05209898,0.01359364,0.01539657,-0.006 56250,-0.04321700,0.01309781,0.06744428,0.02588457,-0.07454069,0.08074 617,-0.28747386,0.20733869,-0.13194007,0.49268365,-0.05835616,-0.05696 181,0.00235317,0.00917531,-0.00427872,-0.02162545,0.00393598,0.0282304 6,0.01034684,-0.00073040,-0.03197985,0.03077569,0.03031435,-0.00595518 ,-0.04621672,0.28560916,0.04947072,-0.34522256,-0.02580023,-0.03237680 ,-0.00495317,0.05191570,-0.00895215,-0.04426625,-0.02564218,-0.0036997 5,0.04157459,-0.03221676,-0.03914129,-0.01041495,0.05430761,0.00481876 ,0.69825887,0.00495736,0.01534338,-0.07966411,-0.01024959,0.00048380,0 .01565584,0.00204831,-0.01794178,-0.01744682,0.00407185,0.02954485,-0. 02787244,-0.02607316,0.00416025,0.02320191,0.23838226,-0.18202248,0.41 595015,-0.00174274,-0.00267854,0.00159782,0.00127114,0.00374174,-0.007 32468,-0.08164764,0.06596034,-0.09412438,0.00144984,-0.00471341,0.0001 7609,0.00580782,0.00043636,-0.00255675,-0.00090421,0.00240607,0.000912 40,0.07712904,0.00056712,0.00022140,0.00034079,-0.00861637,0.01077050, -0.01246211,0.06121712,-0.13250199,0.10704558,0.01321184,-0.01200090,0 .02636896,-0.00067493,-0.00556528,-0.00241025,0.00060298,-0.00014563,- 0.00031748,-0.06480467,0.13842900,-0.00011542,0.00158334,-0.00132118,- 0.01448992,0.01575181,-0.01488536,-0.09082694,0.10539365,-0.21472827,0 .00124648,-0.00067376,0.00410721,-0.00287492,-0.00086281,0.00283450,0. 00048715,-0.00167385,-0.00051834,0.10295814,-0.11608199,0.22478451,-0. 00146926,-0.00820404,0.00163089,-0.04121740,0.03336005,-0.00777167,0.0 0279688,-0.00484389,-0.00028964,0.00681430,-0.00193797,-0.00146986,0.0 0000728,-0.00191756,-0.00103121,-0.00124239,0.00213297,0.00121649,-0.0 0373932,-0.00073265,0.00178796,0.03934024,0.00062773,-0.00174179,0.000 13992,0.03752739,-0.32802261,-0.02187319,0.00191987,-0.01092875,0.0020 4694,0.00073549,0.00070549,-0.00311322,0.00022960,0.00046021,0.0001603 7,0.00036666,0.00015433,0.00025972,-0.00112610,0.00086752,0.00009519,- 0.03986812,0.34674118,0.00075554,0.00412284,-0.00041268,-0.00774122,-0 .01519648,-0.05246737,0.00251587,-0.03143355,0.00276656,-0.00436823,-0 .00063362,-0.00466722,-0.00065593,0.00069564,-0.00077863,0.00061262,-0 .00068112,-0.00035538,0.00232506,0.00068125,0.00027982,0.00972614,0.02 234765,0.05284239,-0.04791430,-0.03254176,-0.07143399,-0.00708172,0.00 150495,0.01208537,-0.00087725,-0.00414474,-0.00414274,-0.00178782,0.00 603883,-0.00131375,-0.00283696,-0.00042521,0.00635208,0.00292781,-0.00 918438,-0.00177654,0.00022155,-0.00017697,-0.00005729,0.00041610,-0.00 030894,-0.00013333,0.06910967,-0.04458299,-0.16372615,-0.14405929,-0.0 0326060,0.00169102,0.00424604,-0.00058965,-0.00153381,-0.00151880,-0.0 0031634,0.00170483,0.00004879,-0.00112718,-0.00057332,0.00161922,-0.00 954054,-0.00595502,-0.02154207,0.00006490,-0.00001392,0.00001883,0.000 27628,0.00007297,0.00005805,0.05031622,0.16301043,-0.08826213,-0.15308 476,-0.20601390,0.00705982,-0.00096317,-0.01175146,0.00074567,0.004339 41,0.00412440,0.00142510,-0.00491268,0.00119206,0.00185486,0.00043516, -0.00489729,0.00272555,0.00943797,0.00769351,-0.00033979,0.00006315,0. 00013206,-0.00027042,0.00059088,0.00001359,0.08364027,0.14714668,0.217 23522,-0.00098205,-0.00242064,0.00082667,0.00580940,-0.00063155,-0.002 51888,0.00122189,0.00439021,-0.00033203,-0.08486218,-0.06329456,-0.099 34272,0.00141396,-0.00321625,-0.00712710,-0.00168888,0.00266514,0.0016 9437,-0.00233338,-0.00033153,0.00173379,0.00033329,0.00013176,-0.00013 548,0.00027418,0.00011279,-0.00019516,0.08040431,-0.00060200,-0.000145 91,0.00030796,0.00049191,-0.00568419,0.00214177,-0.01357874,-0.0107425 4,-0.02695351,-0.05868392,-0.12119650,-0.10094541,0.00942767,0.0107065 0,0.01365394,-0.00051118,0.00024011,-0.00032072,0.00035619,0.00126481, 0.00030106,0.00001414,-0.00061454,-0.00176796,0.00001096,-0.00001060,0 .00002383,0.06204541,0.12630994,0.00050659,0.00167467,-0.00044099,-0.0 0283357,0.00060234,0.00295250,0.00073058,0.00006078,0.00307578,-0.0958 2174,-0.09938077,-0.22281584,-0.01452488,-0.01437191,-0.01496166,-0.00 017606,-0.00151804,-0.00139519,0.00173971,-0.00029359,-0.00006781,-0.0 0014178,0.00009509,0.00013600,-0.00020965,-0.00007449,0.00017413,0.108 35837,0.10955959,0.23362587,-0.00130649,-0.00214209,0.00112630,0.00005 176,0.00196726,-0.00095894,0.00684365,0.00183309,-0.00131332,0.0028616 9,0.00448436,-0.00016558,-0.04322450,-0.04038637,-0.00879320,-0.001278 27,0.00812538,0.00194727,0.00032901,-0.00003334,-0.00014546,-0.0003229 3,-0.00020996,0.00030261,0.00018917,0.00026861,-0.00005776,-0.00369039 ,0.00077967,0.00181500,0.04158679,-0.00035331,0.00020219,-0.00026932,- 0.00019241,0.00044645,-0.00008578,-0.00072415,0.00051773,0.00335312,-0 .00240233,-0.01212068,-0.00262372,-0.04454708,-0.32705780,0.01128507,- 0.00066407,-0.00176595,-0.00023596,-0.00015234,-0.00067477,-0.00012331 ,0.00020638,0.00000585,-0.00012343,-0.00003637,-0.00005913,0.00001172, 0.00115228,0.00085028,-0.00011835,0.04733871,0.34580884,0.00061609,0.0 0068641,-0.00033923,-0.00068120,-0.00062972,-0.00080898,-0.00437691,0. 00094981,-0.00450933,0.00323203,0.03077671,0.00389446,-0.00909598,0.00 461141,-0.05142671,0.00062497,-0.00419127,-0.00058367,-0.00009585,0.00 173902,0.00020046,0.00031385,0.00011309,0.00006744,-0.00022397,-0.0001 4606,0.00010490,0.00235195,-0.00071825,0.00024808,0.01100499,-0.011087 50,0.05153079,0.00339899,0.00899214,-0.00087672,-0.00279907,0.00023535 ,0.00632271,-0.00193276,-0.00589118,-0.00154766,-0.00075456,0.00428408 ,-0.00393956,-0.00703654,-0.00174919,0.01191486,-0.04593991,0.03205924 ,-0.06643779,0.00027092,-0.00001006,-0.00020815,0.00018312,0.00003874, -0.00021872,-0.00136108,-0.00030749,0.00095306,0.00022462,0.00017296,- 0.00005097,0.00041698,0.00030537,-0.00012291,0.06651272,0.00918614,-0. 00687875,0.02101805,0.00111194,-0.00053276,-0.00161010,0.00034910,0.00 165848,0.00000322,0.00054370,-0.00153920,0.00140329,0.00320624,0.00176 659,-0.00402478,0.04474475,-0.17740949,0.14697778,-0.00011226,-0.00000 935,0.00007259,-0.00027244,-0.00005831,0.00014523,0.00030065,-0.000146 83,-0.00081892,-0.00005765,-0.00001362,-0.00002305,-0.00027374,0.00009 727,-0.00005136,-0.05084143,0.17722541,0.00284222,-0.01006946,0.008143 40,0.00188899,-0.00031148,-0.00497335,0.00156405,0.00488809,0.00138263 ,0.00065334,-0.00457540,0.00400563,0.00721124,0.00131049,-0.01186646,- 0.08254849,0.15642606,-0.19430524,-0.00020007,-0.00002597,0.00017597,- 0.00006864,-0.00001661,0.00011002,0.00098576,0.00081490,-0.00068295,-0 .00034374,-0.00005998,0.00012882,-0.00029641,-0.00058005,-0.00001143,0 .07784598,-0.15082666,0.20561549,-0.01795796,-0.00542388,0.00151083,-0 .11281007,0.03478229,-0.06764168,-0.00267631,0.00492317,-0.00329251,-0 .00045880,-0.00154499,0.00387187,0.00225485,-0.02133473,-0.00164156,-0 .00293145,0.00597424,0.00185508,0.00495231,0.00086572,0.00023335,-0.00 047810,-0.00085819,-0.00052762,0.00071439,0.00025344,-0.00168215,-0.00 084863,0.00019997,0.00064091,-0.00291108,-0.00095012,-0.00291204,0.000 78644,-0.00031459,-0.00051321,0.52551696,-0.00185346,0.00073069,-0.000 80961,0.03200651,-0.10982558,0.02033164,-0.00877403,0.01843758,-0.0013 2106,-0.00083849,-0.00478265,0.00474415,-0.01092545,-0.01565865,-0.011 48497,0.00011874,0.00047397,0.00076509,0.00116519,-0.00077541,-0.00372 141,0.02189400,-0.00891098,0.01987597,0.00064358,-0.00009441,-0.000320 00,0.00071055,-0.00029744,0.00037258,0.00225347,0.00072348,-0.00146604 ,-0.00030096,-0.00011118,0.00040241,0.02374737,0.45666496,0.00261881,0 .00313914,-0.00086825,-0.05770835,0.02849005,-0.12355815,-0.02187902,0 .00487666,-0.02662330,0.00276089,0.00689681,-0.00341419,0.00297717,-0. 02173167,0.00651485,0.00132457,-0.00306568,-0.00130347,-0.00464437,-0. 00318131,-0.00146477,0.00070308,-0.00204402,0.00289795,0.00279496,0.00 011957,0.00032275,0.00034560,0.00035610,0.00009383,-0.00392696,-0.0010 8473,-0.00168042,-0.00034794,0.00019820,0.00028907,-0.02997681,0.03342 389,0.55286058,-0.00012111,0.00017574,-0.00286333,0.00176566,-0.009384 38,-0.02303332,-0.00119907,0.00299108,-0.00271139,0.00013820,0.0001769 1,0.00018938,-0.00016866,-0.00078265,-0.00000980,-0.00013152,-0.000387 70,0.00036605,-0.00068579,-0.00059140,-0.00093102,0.00045388,-0.000038 04,0.00102389,-0.00039162,0.00040213,0.00053741,0.00000732,-0.00003533 ,0.00004180,-0.00016739,-0.00010775,-0.00003178,-0.00019474,-0.0000554 8,0.00000767,-0.05828531,0.01603432,0.04741287,0.06432767,-0.00010645, -0.00012313,0.00046459,-0.00461008,0.00639144,0.01113204,0.00233577,0. 00058103,0.00200847,-0.00012094,-0.00105202,0.00061428,0.00174679,-0.0 0326223,0.00049034,0.00010477,0.00010473,-0.00039770,0.00050867,0.0003 0980,0.00035121,-0.00053547,0.00040892,-0.00038490,-0.00032755,0.00011 191,0.00002468,-0.00011561,0.00012567,-0.00001476,-0.00059689,-0.00054 099,-0.00091586,-0.00001629,-0.00008998,0.00000110,0.01646909,-0.07830 712,-0.07745557,-0.01874516,0.08552355,0.00209440,-0.00029705,-0.00027 094,0.00204518,-0.00773402,-0.02034701,-0.00169512,0.00391491,-0.00237 756,0.00028082,0.00106476,0.00054469,-0.00065856,-0.00018825,0.0006495 0,0.00061747,-0.00072265,-0.00008312,-0.00119634,-0.00078999,-0.000578 65,-0.00033879,0.00041458,0.00063411,-0.00153661,-0.00006931,0.0008881 3,0.00011104,-0.00012018,-0.00005444,0.00027458,-0.00004626,-0.0002283 7,-0.00004500,-0.00005976,0.00022975,0.04550790,-0.07877477,-0.2627076 5,-0.04798077,0.08253404,0.28723563,-0.00103231,-0.00134711,-0.0008026 2,-0.02159995,-0.00438936,-0.00216258,0.00088151,0.00345224,0.00237439 ,0.00026857,-0.00225892,0.00096062,0.00064735,0.00046807,-0.00121712,- 0.00042398,0.00238268,0.00086703,0.00056297,0.00011383,-0.00029100,0.0 0033072,0.00047805,-0.00015856,0.00056957,0.00010999,-0.00030465,-0.00 012784,-0.00000177,0.00003529,-0.00015462,0.00007300,0.00009845,0.0001 2222,-0.00009470,-0.00016712,-0.26076209,-0.07616024,0.05920349,-0.006 37245,-0.00150964,0.00326496,0.28451190,0.00118122,0.00079685,0.000395 29,0.01205786,0.00535298,-0.00121190,0.00054418,-0.00156293,-0.0010262 8,0.00035776,0.00103279,-0.00100466,0.00098996,-0.00331014,0.00275095, 0.00059426,-0.00099460,-0.00045266,-0.00053074,-0.00008448,0.00011044, -0.00063323,0.00011854,-0.00028738,-0.00036092,-0.00006827,0.00025311, -0.00000356,0.00006018,-0.00010533,-0.00148553,-0.00014792,-0.00050332 ,0.00012443,0.00006025,-0.00001546,-0.07129764,-0.06884889,0.01779209, 0.01025069,0.00349540,-0.00253788,0.07608127,0.08217804,-0.00035143,-0 .00099621,-0.00035298,-0.02319659,-0.00691680,0.00087891,-0.00072381,0 .00237610,0.00123345,0.00012381,-0.00061676,0.00100926,-0.00000586,-0. 00044617,-0.00115576,-0.00026343,0.00088053,0.00015041,0.00099278,0.00 018205,-0.00030677,0.00064215,0.00002747,0.00058231,-0.00055074,0.0001 4015,0.00036673,-0.00010117,-0.00001877,0.00004003,-0.00015661,-0.0000 1571,0.00011786,0.00008522,-0.00013416,0.00002969,0.05589267,0.0180468 7,-0.06306656,0.03044752,0.00911123,-0.00859281,-0.06049241,-0.0208542 7,0.06663371,-0.00308537,-0.00595185,0.00160230,0.00306650,0.02087344, -0.00052792,-0.00040306,0.00128636,0.00380313,-0.00255704,-0.00425059, -0.00341852,-0.11447637,-0.03195422,-0.06944710,-0.01775944,0.00583610 ,0.00175268,-0.00087157,-0.00020945,0.00062275,-0.00293705,0.00115476, -0.00283002,0.00080239,0.00031149,-0.00051100,0.00489713,-0.00102514,0 .00029232,-0.00102165,0.00069508,-0.00101333,0.00069163,-0.00020812,-0 .00168152,-0.07253688,0.00307695,-0.00141430,-0.00074726,0.00591141,0. 00044053,0.00127133,-0.02722111,-0.00092496,0.52426169,-0.00008101,0.0 0053896,-0.00074056,0.01028908,-0.01773941,0.01057748,0.00062754,-0.00 437661,-0.00487918,0.01016793,0.01837035,0.00317367,-0.02956410,-0.106 34859,-0.01791924,0.00222635,0.00062313,0.00082916,-0.00070814,-0.0002 4427,-0.00040255,-0.00200627,0.00064390,0.00163064,0.00029107,-0.00010 316,-0.00040405,-0.00113336,-0.00099505,0.00373225,-0.02209984,-0.0076 4819,-0.02027809,-0.00077291,-0.00007663,0.00034705,-0.00527859,-0.161 12476,-0.00454334,-0.00060281,-0.01129368,0.00209068,0.00175345,-0.015 49989,-0.00205916,-0.02422747,0.46063096,0.00139975,0.00310086,-0.0012 1347,0.00393708,0.02071391,0.00778523,0.00261085,-0.00700428,-0.003876 82,-0.02160746,-0.00254776,-0.02668080,-0.05962365,-0.02633569,-0.1253 6746,0.00262207,-0.00314443,-0.00095665,0.00030859,-0.00037819,0.00006 402,-0.00398242,0.00127809,-0.00157462,-0.00034150,-0.00020437,0.00026 572,-0.00460609,0.00331793,-0.00119176,-0.00011243,0.00161151,0.002180 72,0.00276092,-0.00020717,0.00032930,-0.00150584,0.00143725,-0.0814410 4,-0.00226753,-0.02675527,0.00224551,0.00026167,0.00682416,-0.00002728 ,-0.03180863,-0.03629087,0.55015820,-0.00012426,0.00037857,0.00039070, -0.00019571,0.00070500,0.00000468,0.00013569,-0.00021319,0.00016551,-0 .00133257,-0.00283123,-0.00287475,0.00213238,0.01040196,-0.02291332,-0 .00012046,-0.00006308,-0.00287680,0.00001117,0.00003654,0.00004365,-0. 00014968,0.00009806,-0.00000463,-0.00019272,0.00005776,0.00000981,-0.0 0068184,0.00065306,-0.00091514,0.00046853,-0.00000372,0.00103426,-0.00 039286,-0.00040952,0.00052098,-0.00088823,0.00040211,-0.00157028,0.001 40821,-0.00027565,-0.00030509,0.00029366,-0.00067225,-0.00034174,-0.05 915353,-0.01847754,0.04873587,0.06531893,-0.00012407,0.00005417,0.0003 9317,-0.00179883,-0.00322180,-0.00064423,0.00008043,-0.00098062,-0.000 67897,-0.00221404,0.00093903,-0.00180907,0.00462829,0.00610132,-0.0094 9973,0.00002407,-0.00011667,-0.00038410,0.00011397,0.00011632,0.000020 49,0.00057574,-0.00059600,0.00090292,0.00002041,-0.00009360,-0.0000138 1,-0.00043645,0.00028634,-0.00029365,0.00054733,0.00039685,0.00034895, 0.00040084,0.00011210,-0.00006900,-0.00618956,-0.01210211,0.02623931,0 .00028936,0.00146286,0.00020337,0.00011498,-0.00399824,0.00052322,-0.0 1883660,-0.08379947,0.08326737,0.02123738,0.09126151,0.00063137,0.0007 1220,-0.00003921,-0.00072464,0.00005244,0.00063248,0.00025630,-0.00113 235,0.00047552,-0.00188439,-0.00373958,-0.00260223,0.00243546,0.008723 51,-0.02042249,0.00210306,0.00024866,-0.00027687,0.00011881,0.00012400 ,-0.00004900,0.00029859,0.00002455,-0.00019104,-0.00004295,0.00004815, 0.00023136,-0.00119329,0.00085469,-0.00055905,-0.00032781,-0.00041501, 0.00063232,-0.00151935,0.00007851,0.00088846,0.00014249,-0.00266655,0. 00319646,-0.00029940,-0.00022955,0.00232620,-0.00069581,-0.00012794,0. 00044312,0.04684771,0.08463219,-0.25635815,-0.04932978,-0.08899902,0.2 8051360,-0.00050084,-0.00242759,0.00078372,0.00060758,-0.00051703,-0.0 0130786,0.00031738,0.00223735,0.00107450,0.00077789,-0.00360301,0.0022 6059,-0.02177281,0.00515907,-0.00193671,-0.00102617,0.00142424,-0.0007 5810,-0.00012764,0.00000510,0.00003812,-0.00011866,-0.00007791,0.00010 813,0.00012151,0.00009957,-0.00016285,0.00057298,-0.00011920,-0.000298 06,0.00033360,-0.00047714,-0.00017022,0.00057584,-0.00011428,-0.000315 36,0.00190962,-0.00219994,0.00000066,0.00030642,-0.00019793,-0.0007007 9,0.00276816,-0.00085517,-0.00038677,-0.25689875,0.07859259,0.06182745 ,-0.00659666,0.00163700,0.00339566,0.28052361,-0.00059546,-0.00089907, 0.00038894,-0.00108726,-0.00317437,-0.00279765,-0.00034540,0.00092072, 0.00097632,-0.00057306,-0.00139894,0.00086158,-0.01045021,0.00517925,0 .00143319,-0.00112019,0.00076529,-0.00033118,0.00001227,0.00005495,0.0 0010496,0.00148878,-0.00020389,0.00048824,-0.00012953,0.00005511,0.000 02065,0.00047477,-0.00008302,-0.00009389,0.00060221,0.00010513,0.00027 262,0.00036609,-0.00005923,-0.00026163,0.02679071,-0.01592758,-0.00745 367,0.00057635,-0.00399156,-0.00002797,0.00083079,0.00125352,0.0001427 8,0.07386311,-0.07119846,-0.01959896,-0.01117535,0.00398531,0.00294621 ,-0.07872838,0.08440164,-0.00030951,-0.00091537,0.00013150,-0.00003587 ,0.00036591,-0.00124799,0.00012567,0.00060954,0.00107156,-0.00080923,- 0.00246016,0.00117519,-0.02344654,0.00767650,0.00122440,-0.00037055,0. 00104893,-0.00032754,-0.00010016,0.00002199,0.00004489,-0.00009748,0.0 0000706,0.00013769,0.00008370,0.00013294,0.00003559,0.00100742,-0.0001 9889,-0.00031790,0.00066497,-0.00006293,0.00059099,-0.00054021,-0.0001 4243,0.00035104,0.00018299,0.00145295,-0.00023880,-0.00033274,-0.00068 946,0.00042212,-0.00035735,-0.00015764,0.00185272,0.05832065,-0.019767 15,-0.06457925,0.02978857,-0.00939000,-0.00885733,-0.06303679,0.023075 89,0.06839689,-0.02991779,-0.02064188,-0.03259252,-0.00025958,0.000580 54,0.00293782,0.00107769,-0.00508898,0.00086058,-0.00209168,0.00740005 ,-0.00795766,-0.01352752,-0.00400099,0.00295304,-0.13845251,-0.0669529 0,-0.09517677,-0.00000024,-0.00044895,0.00017412,-0.00003617,-0.000325 48,-0.00001254,0.00471833,-0.00074669,-0.00088051,0.00019295,-0.000108 97,0.00041041,0.00070263,0.00051250,-0.00048932,-0.01543086,-0.0051551 4,-0.00743833,0.00056552,0.00081312,-0.00021161,0.00017688,-0.00019139 ,-0.00008064,-0.00003023,-0.00020799,0.00027339,-0.00246772,0.00160569 ,0.00198108,0.00010127,-0.00019838,-0.00042406,-0.00181680,-0.00088969 ,-0.00111177,0.32997946,-0.02155121,-0.04092156,-0.01476754,0.00213918 ,0.00013221,-0.00451072,0.00203308,0.00349912,0.00148302,0.00078153,-0 .00246010,0.00260045,0.00455928,0.00169509,-0.00265284,-0.03010910,-0. 10534142,-0.01895373,-0.00018502,0.00005512,0.00004527,-0.00013891,0.0 0031489,0.00006985,-0.00011173,-0.00398768,0.00257543,-0.00048276,0.00 009936,0.00062198,-0.00142201,0.00083386,0.00058322,0.01661384,0.01133 782,0.00639568,-0.00055635,-0.00022057,0.00036608,0.00003973,0.0000099 8,0.00011858,-0.00037101,0.00020029,-0.00015719,0.00049782,-0.00041535 ,0.00070268,0.00020497,0.00027048,-0.00087839,0.00014774,0.00021610,-0 .00043433,-0.02237590,0.35191480,-0.03917815,-0.03015198,-0.01458019,0 .00383925,0.00144426,-0.00312968,-0.00171945,0.00113783,0.00662784,0.0 0206116,-0.00508216,0.00069999,0.00254783,0.00058191,-0.00252701,-0.08 029619,-0.04142680,-0.10475735,-0.00036900,-0.00020010,0.00027929,-0.0 0022617,0.00004590,-0.00004958,-0.00019627,-0.00059747,0.00149280,-0.0 0026769,0.00067402,0.00128253,-0.00055600,0.00061691,-0.00000995,-0.01 849570,-0.01042471,-0.00892992,-0.00050881,-0.00034860,0.00013482,0.00 005699,-0.00004498,0.00001390,-0.00036608,0.00013299,0.00007389,0.0001 9050,-0.00001399,0.00072070,0.00029664,-0.00001233,-0.00031582,-0.0004 1065,-0.00014535,-0.00021778,0.15926718,0.04256737,0.17702978,-0.13585 672,0.07134761,-0.09196201,-0.01353050,0.00426880,0.00318275,-0.002299 92,-0.00708650,-0.00830685,0.00116141,0.00511114,0.00102126,-0.0003306 3,-0.00068773,0.00302677,-0.02881209,0.02156271,-0.03139472,0.00020784 ,0.00009099,0.00039770,0.00072545,-0.00048970,-0.00052264,-0.01569258, 0.00613405,-0.00736896,0.00001610,0.00044274,0.00019032,-0.00002394,0. 00033455,-0.00000120,0.00473618,0.00055965,-0.00092408,-0.00252122,-0. 00162801,0.00189675,0.00010096,0.00021842,-0.00039301,-0.00179533,0.00 098376,-0.00106325,0.00055848,-0.00082395,-0.00025348,0.00018034,0.000 19033,-0.00007620,-0.00001505,0.00020247,0.00028543,0.02213119,-0.0104 4226,0.00886994,0.33097222,0.03394474,-0.11037220,0.02118592,-0.004266 09,0.00161761,0.00273432,-0.00086949,-0.00234830,-0.00251545,-0.001902 82,0.00352612,-0.00162623,-0.00227653,0.00008351,0.00455952,0.02271472 ,-0.04377348,0.01447135,0.00049095,0.00013692,-0.00067664,0.00144617,0 .00085455,-0.00053560,-0.01519498,0.01140007,-0.00541789,0.00020030,0. 00003294,-0.00005935,0.00015631,0.00030656,-0.00005543,-0.00010332,-0. 00391988,-0.00276308,-0.00045116,-0.00033241,-0.00079523,-0.00021316,0 .00023456,0.00091092,-0.00008076,0.00017108,0.00047787,0.00055583,-0.0 0021301,-0.00037397,-0.00004633,0.00000923,-0.00011677,0.00039070,0.00 018419,0.00015459,0.00797643,-0.06061319,0.01453178,0.01675265,0.35412 444,-0.07796238,0.04328939,-0.10232896,0.00235954,-0.00048298,-0.00244 226,0.00215800,0.00490459,0.00079484,-0.00182631,-0.00121221,0.0065213 8,0.00371592,-0.00141650,-0.00300900,-0.03754533,0.03001742,-0.0128343 2,-0.00026646,-0.00071188,0.00122980,-0.00051512,-0.00056872,-0.000054 98,-0.01883129,0.01169141,-0.00872941,-0.00035649,0.00020030,0.0002853 1,-0.00022138,-0.00002596,-0.00005341,-0.00018314,0.00039092,0.0014073 6,0.00017195,-0.00003302,0.00069168,0.00028936,0.00002642,-0.00028045, -0.00041104,0.00017145,-0.00019410,-0.00047828,0.00034754,0.00013420,0 .00005649,0.00004344,0.00001097,-0.00035429,-0.00011916,0.00007524,0.0 0882146,-0.01738974,0.00681589,0.15897548,-0.03972195,0.17382738,-0.03 491500,-0.01605193,-0.02646907,-0.00254123,-0.00031496,0.00122827,0.00 013924,-0.00217310,-0.00119477,0.00020325,0.00221560,-0.00120171,-0.00 261502,0.00032110,0.00124605,-0.03335485,0.01812826,-0.02491867,-0.000 08941,0.00008236,0.00006192,0.00028499,-0.00000607,-0.00004846,-0.0006 2597,0.00175193,0.00173433,-0.00008427,-0.00008782,0.00004988,0.000296 06,-0.00000860,-0.00005119,-0.00082672,-0.00185345,0.00162976,-0.00038 084,-0.00012116,-0.00064448,-0.00027031,0.00004819,0.00029858,0.000338 42,0.00000605,0.00017025,-0.00038625,0.00016719,-0.00062015,-0.0002719 5,-0.00005641,0.00029406,0.00032470,-0.00002863,0.00015930,-0.12816505 ,0.03557401,-0.02086919,-0.13041140,-0.03503593,-0.02235940,0.59507400 ,-0.04268051,0.00950379,-0.03359163,0.00318387,-0.00048068,-0.00019830 ,-0.00031242,-0.00003778,0.00364057,0.00028752,0.00004398,-0.00360781, -0.00316805,-0.00042425,0.00014776,0.04492112,0.00602676,0.03537957,-0 .00029002,-0.00022912,0.00034090,-0.00043844,-0.00035401,0.00009496,0. 00609436,-0.00228990,0.00131847,0.00028091,-0.00020508,-0.00033965,0.0 0042756,-0.00036372,-0.00011150,-0.00594042,-0.00195636,-0.00134817,0. 00036457,0.00045440,-0.00068920,0.00002421,-0.00014384,0.00008215,0.00 050581,-0.00031377,0.00038458,-0.00034914,0.00043403,0.00074744,-0.000 02377,-0.00013323,-0.00010643,-0.00053675,-0.00028938,-0.00041115,0.05 255135,-0.14230237,0.00344622,-0.05223452,-0.13993673,-0.00543962,-0.0 0350665,0.36752688,-0.03093046,-0.01363032,-0.02220533,0.00104202,-0.0 0029117,0.00002387,0.00050297,0.00009330,0.00003122,0.00051212,-0.0001 0413,-0.00011423,0.00092487,0.00024714,0.00004156,-0.02884617,0.015527 31,-0.02028973,0.00014560,0.00040321,-0.00027327,-0.00014852,-0.000069 00,0.00009287,-0.00473317,0.00214333,-0.00239184,0.00014648,-0.0004042 8,-0.00030265,-0.00013026,0.00005512,0.00009145,-0.00502133,-0.0020050 7,-0.00252471,0.00015648,0.00008679,-0.00063373,0.00008222,0.00011944, 0.00029687,0.00038118,-0.00014662,0.00027506,0.00014088,-0.00004882,-0 .00060834,0.00007802,-0.00013843,0.00028783,0.00036428,0.00011476,0.00 026448,-0.01491385,-0.00247007,-0.07569409,-0.01691961,0.00032890,-0.0 7581352,0.03027980,-0.00620281,0.66568834,0.00022381,-0.00304001,-0.00 187445,0.00014923,-0.00002702,-0.00018114,0.00008711,0.00001754,0.0000 5060,0.00008723,-0.00002090,0.00005871,0.00015247,0.00002938,-0.000183 30,0.00021041,0.00296127,-0.00170305,-0.00005305,-0.00012938,0.0001248 3,-0.00000120,0.00001468,-0.00000331,-0.00092296,0.00040674,-0.0007201 2,-0.00004984,0.00012558,0.00012906,-0.00000210,-0.00001371,-0.0000031 7,-0.00089609,-0.00033595,-0.00071167,-0.00003837,0.00000237,0.0000050 0,0.00003029,0.00001502,0.00003873,-0.00004205,0.00001427,0.00001240,- 0.00003869,-0.00000277,0.00000593,0.00002977,-0.00001670,0.00003673,-0 .00004219,-0.00001296,0.00001143,-0.00855414,0.00735482,-0.02117882,-0 .00922930,-0.00636617,-0.02216683,-0.06478794,0.00096816,-0.03953900,0 .07562503,0.00339875,-0.00550896,-0.00221387,-0.00009768,-0.00003939,0 .00012593,-0.00003005,0.00005216,-0.00034747,0.00002624,0.00003777,0.0 0034457,0.00009076,-0.00003439,-0.00011891,-0.00365256,-0.00563902,0.0 0202162,0.00000137,-0.00000703,0.00003196,0.00002216,0.00003135,-0.000 02762,-0.00139470,0.00079133,-0.00086801,0.00000089,-0.00001109,-0.000 03724,-0.00002056,0.00003107,0.00002898,0.00144958,0.00073159,0.000920 20,0.00000863,-0.00004349,-0.00004057,0.00000402,0.00002017,0.00005310 ,-0.00000570,0.00002630,0.00001810,-0.00000868,-0.00004499,0.00003560, -0.00000536,0.00002296,-0.00005289,0.00000976,0.00002762,-0.00001671,0 .01968624,-0.00428230,0.02830581,-0.01926554,-0.00230584,-0.02791895,0 .00118206,-0.04949033,0.00562000,-0.00143075,0.05916041,0.00274807,-0. 00172107,0.00046513,0.00005276,0.00008613,-0.00009184,0.00006983,-0.00 001814,0.00007538,0.00007134,0.00001485,0.00008963,0.00005431,-0.00008 523,-0.00010009,0.00265077,0.00141359,0.00060864,-0.00003099,-0.000056 63,0.00004180,-0.00001876,-0.00000136,-0.00000179,-0.00033297,0.000075 09,-0.00012199,-0.00002958,0.00005540,0.00004267,-0.00001952,0.0000031 1,-0.00000061,-0.00027894,-0.00003344,-0.00008931,-0.00000288,-0.00001 021,0.00007732,0.00002822,0.00000391,-0.00000626,-0.00005877,0.0000139 4,-0.00001535,-0.00000301,0.00000549,0.00007915,0.00002794,-0.00000349 ,-0.00000849,-0.00005880,-0.00001076,-0.00001652,-0.00665477,0.0052492 7,0.00166712,-0.00754862,-0.00523470,0.00036575,-0.05051448,0.00576010 ,-0.31168960,0.06248759,-0.00601041,0.32630598,0.00107549,-0.00095134, 0.00144600,0.00023971,0.00034439,-0.00092133,0.00021896,0.00024192,0.0 0019698,0.00020855,-0.00025256,0.00020814,0.00025486,-0.00031150,-0.00 093150,0.00097967,0.00081028,0.00129403,-0.00001862,-0.00003390,0.0000 3013,0.00002590,-0.00001426,-0.00000918,-0.00037967,-0.00009443,0.0000 6962,-0.00001882,0.00003382,0.00003161,0.00002347,0.00001526,-0.000007 54,-0.00035447,0.00009660,0.00005865,-0.00021476,-0.00006652,0.0002802 7,0.00001972,-0.00000909,-0.00004347,-0.00022555,0.00008244,-0.0000814 5,-0.00020853,0.00005787,0.00027791,0.00002052,0.00001091,-0.00004259, -0.00022374,-0.00007145,-0.00008194,-0.01889565,0.01780026,0.00750868, -0.02027150,-0.01782209,0.00692953,-0.19693442,-0.00012874,0.10642542, 0.00806259,0.00003113,-0.00263876,0.22661629,0.00451508,-0.00256610,0. 00721502,-0.00091136,0.00012920,-0.00010800,0.00015088,0.00013313,-0.0 0080416,-0.00015735,0.00009007,0.00082053,0.00092996,0.00010407,0.0001 1383,-0.00469444,-0.00222358,-0.00733672,0.00004321,0.00002582,-0.0000 0540,0.00011232,0.00005117,-0.00004157,-0.00088326,-0.00018187,0.00056 214,-0.00004109,0.00002345,0.00000478,-0.00011362,0.00005361,0.0000441 9,0.00089059,-0.00018795,-0.00058302,-0.00017937,-0.00012186,0.0001870 9,-0.00002067,0.00002455,-0.00001899,-0.00014496,0.00008290,-0.0000957 5,0.00018004,-0.00011981,-0.00019584,0.00002158,0.00002324,0.00001937, 0.00015120,0.00007669,0.00009991,0.03620740,-0.01003459,-0.00503654,-0 .03554165,-0.00886675,0.00395785,-0.00023203,-0.04503928,0.00077142,-0 .00051350,0.00647412,0.00050457,0.00023102,0.06204978,0.00241749,-0.00 102844,-0.00004341,-0.00057840,-0.00014537,0.00056487,0.00009961,-0.00 053936,-0.00046741,0.00010780,0.00055826,-0.00041422,-0.00053878,0.000 14193,0.00057484,0.00226221,0.00088169,-0.00029022,-0.00002616,-0.0000 6052,0.00001909,0.00005132,0.00003961,-0.00000746,-0.00008538,-0.00009 127,0.00031589,-0.00002627,0.00006137,0.00002173,0.00004591,-0.0000385 3,-0.00000734,-0.00004867,0.00007380,0.00029676,0.00003858,0.00001663, -0.00007898,-0.00002232,0.00000630,0.00004088,0.00003800,-0.00001307,0 .00002448,0.00004512,-0.00001916,-0.00008710,-0.00002162,-0.00000642,0 .00004137,0.00004412,0.00001408,0.00002880,-0.00973474,-0.00116430,0.0 1337281,-0.01111177,0.00053715,0.01358059,0.11173933,0.00070354,-0.154 55251,0.02530385,0.00014678,-0.01767673,-0.11999926,-0.00007470,0.1447 4326||0.00000017,0.00000550,-0.00000182,-0.00000044,-0.00000049,0.0000 0142,0.00000099,-0.00000164,0.00000064,-0.00000057,0.00000118,-0.00000 139,-0.00000275,0.00000020,0.00000433,0.00000070,-0.00000141,-0.000001 24,0.00000158,-0.00000014,-0.00000003,0.00000031,-0.00000014,0.0000001 8,-0.00000207,-0.00000057,0.00000016,0.00000160,-0.00000006,-0.0000000 3,0.00000210,-0.00000045,-0.00000043,0.00000199,-0.00000074,-0.0000013 2,-0.00000009,0.00000033,0.00000078,-0.00000052,0.00000004,0.00000094, -0.00000020,-0.00000015,0.00000129,0.00000064,-0.00000057,0.00000128,- 0.00000130,0.00000005,0.00000096,-0.00000023,0.00000001,0.00000189,-0. 00000445,-0.00000093,-0.00000092,-0.00000072,0.00000047,0.00000147,0.0 0000163,-0.00000086,-0.00000440,0.00000111,0.00000047,-0.00000196,0.00 000054,-0.00000012,-0.00000181|||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 9 minutes 37.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 15:39:11 2018.