Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2224. 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 21-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\ExoTS\optmin_exop roduct.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 0.41785 0.77866 0.85067 C 0.41781 -0.7789 0.85054 C -0.79293 -1.3024 0.02945 C -0.79288 1.30242 0.02974 H 0.45577 -1.2311 1.8601 H 0.45588 1.23078 1.86024 H -0.81835 2.40922 0.04083 H -0.81829 -2.40921 0.04043 C -0.6939 0.77226 -1.4241 H -1.54096 1.15942 -2.01622 H 0.22454 1.16705 -1.89424 C -0.69395 -0.77186 -1.42426 H 0.22435 -1.16673 -1.89468 H -1.54105 -1.15876 -2.01651 C -2.02112 0.67098 0.65932 H -2.80134 1.30826 1.04343 C -2.02117 -0.67109 0.65904 H -2.80152 -1.30849 1.04281 O 1.67557 1.15764 0.25155 O 1.6755 -1.15785 0.25145 C 2.29451 0.00015 -0.33709 H 2.11747 0.00001 -1.42181 H 3.34958 0.00003 -0.02836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 estimate D2E/DX2 ! ! R2 R(1,4) 1.5537 estimate D2E/DX2 ! ! R3 R(1,6) 1.1068 estimate D2E/DX2 ! ! R4 R(1,19) 1.4438 estimate D2E/DX2 ! ! R5 R(2,3) 1.5537 estimate D2E/DX2 ! ! R6 R(2,5) 1.1069 estimate D2E/DX2 ! ! R7 R(2,20) 1.4437 estimate D2E/DX2 ! ! R8 R(3,8) 1.1072 estimate D2E/DX2 ! ! R9 R(3,12) 1.5507 estimate D2E/DX2 ! ! R10 R(3,17) 1.5177 estimate D2E/DX2 ! ! R11 R(4,7) 1.1071 estimate D2E/DX2 ! ! R12 R(4,9) 1.5506 estimate D2E/DX2 ! ! R13 R(4,15) 1.5178 estimate D2E/DX2 ! ! R14 R(9,10) 1.1036 estimate D2E/DX2 ! ! R15 R(9,11) 1.1047 estimate D2E/DX2 ! ! R16 R(9,12) 1.5441 estimate D2E/DX2 ! ! R17 R(12,13) 1.1048 estimate D2E/DX2 ! ! R18 R(12,14) 1.1036 estimate D2E/DX2 ! ! R19 R(15,16) 1.0781 estimate D2E/DX2 ! ! R20 R(15,17) 1.3421 estimate D2E/DX2 ! ! R21 R(17,18) 1.0782 estimate D2E/DX2 ! ! R22 R(19,21) 1.4385 estimate D2E/DX2 ! ! R23 R(20,21) 1.4389 estimate D2E/DX2 ! ! R24 R(21,22) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0993 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.696 estimate D2E/DX2 ! ! A2 A(2,1,6) 114.1138 estimate D2E/DX2 ! ! A3 A(2,1,19) 105.217 estimate D2E/DX2 ! ! A4 A(4,1,6) 111.7778 estimate D2E/DX2 ! ! A5 A(4,1,19) 111.7827 estimate D2E/DX2 ! ! A6 A(6,1,19) 103.9666 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.6934 estimate D2E/DX2 ! ! A8 A(1,2,5) 114.1085 estimate D2E/DX2 ! ! A9 A(1,2,20) 105.2183 estimate D2E/DX2 ! ! A10 A(3,2,5) 111.7819 estimate D2E/DX2 ! ! A11 A(3,2,20) 111.7837 estimate D2E/DX2 ! ! A12 A(5,2,20) 103.9682 estimate D2E/DX2 ! ! A13 A(2,3,8) 110.4523 estimate D2E/DX2 ! ! A14 A(2,3,12) 109.2934 estimate D2E/DX2 ! ! A15 A(2,3,17) 105.7385 estimate D2E/DX2 ! ! A16 A(8,3,12) 110.6577 estimate D2E/DX2 ! ! A17 A(8,3,17) 113.1526 estimate D2E/DX2 ! ! A18 A(12,3,17) 107.3512 estimate D2E/DX2 ! ! A19 A(1,4,7) 110.4644 estimate D2E/DX2 ! ! A20 A(1,4,9) 109.2922 estimate D2E/DX2 ! ! A21 A(1,4,15) 105.7344 estimate D2E/DX2 ! ! A22 A(7,4,9) 110.6494 estimate D2E/DX2 ! ! A23 A(7,4,15) 113.1486 estimate D2E/DX2 ! ! A24 A(9,4,15) 107.3568 estimate D2E/DX2 ! ! A25 A(4,9,10) 109.5176 estimate D2E/DX2 ! ! A26 A(4,9,11) 109.2614 estimate D2E/DX2 ! ! A27 A(4,9,12) 109.9985 estimate D2E/DX2 ! ! A28 A(10,9,11) 106.5227 estimate D2E/DX2 ! ! A29 A(10,9,12) 110.5317 estimate D2E/DX2 ! ! A30 A(11,9,12) 110.9376 estimate D2E/DX2 ! ! A31 A(3,12,9) 110.0011 estimate D2E/DX2 ! ! A32 A(3,12,13) 109.2658 estimate D2E/DX2 ! ! A33 A(3,12,14) 109.5208 estimate D2E/DX2 ! ! A34 A(9,12,13) 110.9434 estimate D2E/DX2 ! ! A35 A(9,12,14) 110.5268 estimate D2E/DX2 ! ! A36 A(13,12,14) 106.5112 estimate D2E/DX2 ! ! A37 A(4,15,16) 119.1761 estimate D2E/DX2 ! ! A38 A(4,15,17) 114.5805 estimate D2E/DX2 ! ! A39 A(16,15,17) 126.2369 estimate D2E/DX2 ! ! A40 A(3,17,15) 114.5828 estimate D2E/DX2 ! ! A41 A(3,17,18) 119.1734 estimate D2E/DX2 ! ! A42 A(15,17,18) 126.2374 estimate D2E/DX2 ! ! A43 A(1,19,21) 109.4764 estimate D2E/DX2 ! ! A44 A(2,20,21) 109.4658 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1627 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5517 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3446 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5278 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3327 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5796 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0024 estimate D2E/DX2 ! ! D2 D(4,1,2,5) -126.2939 estimate D2E/DX2 ! ! D3 D(4,1,2,20) 120.3903 estimate D2E/DX2 ! ! D4 D(6,1,2,3) 126.2995 estimate D2E/DX2 ! ! D5 D(6,1,2,5) 0.0032 estimate D2E/DX2 ! ! D6 D(6,1,2,20) -113.3126 estimate D2E/DX2 ! ! D7 D(19,1,2,3) -120.3849 estimate D2E/DX2 ! ! D8 D(19,1,2,5) 113.3188 estimate D2E/DX2 ! ! D9 D(19,1,2,20) 0.003 estimate D2E/DX2 ! ! D10 D(2,1,4,7) 178.7066 estimate D2E/DX2 ! ! D11 D(2,1,4,9) -59.3268 estimate D2E/DX2 ! ! D12 D(2,1,4,15) 55.9501 estimate D2E/DX2 ! ! D13 D(6,1,4,7) 51.0948 estimate D2E/DX2 ! ! D14 D(6,1,4,9) 173.0614 estimate D2E/DX2 ! ! D15 D(6,1,4,15) -71.6617 estimate D2E/DX2 ! ! D16 D(19,1,4,7) -64.9803 estimate D2E/DX2 ! ! D17 D(19,1,4,9) 56.9863 estimate D2E/DX2 ! ! D18 D(19,1,4,15) 172.2632 estimate D2E/DX2 ! ! D19 D(2,1,19,21) 11.2736 estimate D2E/DX2 ! ! D20 D(4,1,19,21) -107.728 estimate D2E/DX2 ! ! D21 D(6,1,19,21) 131.535 estimate D2E/DX2 ! ! D22 D(1,2,3,8) -178.7088 estimate D2E/DX2 ! ! D23 D(1,2,3,12) 59.3212 estimate D2E/DX2 ! ! D24 D(1,2,3,17) -55.9519 estimate D2E/DX2 ! ! D25 D(5,2,3,8) -51.1029 estimate D2E/DX2 ! ! D26 D(5,2,3,12) -173.0729 estimate D2E/DX2 ! ! D27 D(5,2,3,17) 71.654 estimate D2E/DX2 ! ! D28 D(20,2,3,8) 64.9775 estimate D2E/DX2 ! ! D29 D(20,2,3,12) -56.9925 estimate D2E/DX2 ! ! D30 D(20,2,3,17) -172.2656 estimate D2E/DX2 ! ! D31 D(1,2,20,21) -11.2746 estimate D2E/DX2 ! ! D32 D(3,2,20,21) 107.7253 estimate D2E/DX2 ! ! D33 D(5,2,20,21) -131.5314 estimate D2E/DX2 ! ! D34 D(2,3,12,9) -59.5093 estimate D2E/DX2 ! ! D35 D(2,3,12,13) 62.5083 estimate D2E/DX2 ! ! D36 D(2,3,12,14) 178.8255 estimate D2E/DX2 ! ! D37 D(8,3,12,9) 178.6444 estimate D2E/DX2 ! ! D38 D(8,3,12,13) -59.338 estimate D2E/DX2 ! ! D39 D(8,3,12,14) 56.9792 estimate D2E/DX2 ! ! D40 D(17,3,12,9) 54.7247 estimate D2E/DX2 ! ! D41 D(17,3,12,13) 176.7423 estimate D2E/DX2 ! ! D42 D(17,3,12,14) -66.9404 estimate D2E/DX2 ! ! D43 D(2,3,17,15) 59.0679 estimate D2E/DX2 ! ! D44 D(2,3,17,18) -121.7985 estimate D2E/DX2 ! ! D45 D(8,3,17,15) -179.9115 estimate D2E/DX2 ! ! D46 D(8,3,17,18) -0.7779 estimate D2E/DX2 ! ! D47 D(12,3,17,15) -57.5278 estimate D2E/DX2 ! ! D48 D(12,3,17,18) 121.6057 estimate D2E/DX2 ! ! D49 D(1,4,9,10) -178.8211 estimate D2E/DX2 ! ! D50 D(1,4,9,11) -62.4944 estimate D2E/DX2 ! ! D51 D(1,4,9,12) 59.5114 estimate D2E/DX2 ! ! D52 D(7,4,9,10) -56.9659 estimate D2E/DX2 ! ! D53 D(7,4,9,11) 59.3608 estimate D2E/DX2 ! ! D54 D(7,4,9,12) -178.6334 estimate D2E/DX2 ! ! D55 D(15,4,9,10) 66.9473 estimate D2E/DX2 ! ! D56 D(15,4,9,11) -176.726 estimate D2E/DX2 ! ! D57 D(15,4,9,12) -54.7202 estimate D2E/DX2 ! ! D58 D(1,4,15,16) 121.7888 estimate D2E/DX2 ! ! D59 D(1,4,15,17) -59.0811 estimate D2E/DX2 ! ! D60 D(7,4,15,16) 0.7584 estimate D2E/DX2 ! ! D61 D(7,4,15,17) 179.8885 estimate D2E/DX2 ! ! D62 D(9,4,15,16) -121.6162 estimate D2E/DX2 ! ! D63 D(9,4,15,17) 57.5139 estimate D2E/DX2 ! ! D64 D(4,9,12,3) -0.0012 estimate D2E/DX2 ! ! D65 D(4,9,12,13) -121.0173 estimate D2E/DX2 ! ! D66 D(4,9,12,14) 121.0625 estimate D2E/DX2 ! ! D67 D(10,9,12,3) -121.0623 estimate D2E/DX2 ! ! D68 D(10,9,12,13) 117.9216 estimate D2E/DX2 ! ! D69 D(10,9,12,14) 0.0014 estimate D2E/DX2 ! ! D70 D(11,9,12,3) 121.0039 estimate D2E/DX2 ! ! D71 D(11,9,12,13) -0.0123 estimate D2E/DX2 ! ! D72 D(11,9,12,14) -117.9324 estimate D2E/DX2 ! ! D73 D(4,15,17,3) 0.0104 estimate D2E/DX2 ! ! D74 D(4,15,17,18) -179.0516 estimate D2E/DX2 ! ! D75 D(16,15,17,3) 179.0688 estimate D2E/DX2 ! ! D76 D(16,15,17,18) 0.0067 estimate D2E/DX2 ! ! D77 D(1,19,21,20) -18.527 estimate D2E/DX2 ! ! D78 D(1,19,21,22) 100.219 estimate D2E/DX2 ! ! D79 D(1,19,21,23) -133.5583 estimate D2E/DX2 ! ! D80 D(2,20,21,19) 18.5279 estimate D2E/DX2 ! ! D81 D(2,20,21,22) -100.2335 estimate D2E/DX2 ! ! D82 D(2,20,21,23) 133.5672 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417848 0.778664 0.850673 2 6 0 0.417812 -0.778904 0.850543 3 6 0 -0.792929 -1.302400 0.029453 4 6 0 -0.792876 1.302416 0.029740 5 1 0 0.455765 -1.231102 1.860099 6 1 0 0.455876 1.230778 1.860244 7 1 0 -0.818353 2.409217 0.040829 8 1 0 -0.818285 -2.409214 0.040427 9 6 0 -0.693902 0.772255 -1.424097 10 1 0 -1.540955 1.159418 -2.016218 11 1 0 0.224541 1.167053 -1.894235 12 6 0 -0.693952 -0.771861 -1.424263 13 1 0 0.224352 -1.166732 -1.894676 14 1 0 -1.541049 -1.158757 -2.016512 15 6 0 -2.021116 0.670984 0.659321 16 1 0 -2.801339 1.308258 1.043431 17 6 0 -2.021171 -0.671091 0.659042 18 1 0 -2.801516 -1.308491 1.042808 19 8 0 1.675569 1.157635 0.251554 20 8 0 1.675502 -1.157854 0.251448 21 6 0 2.294510 0.000153 -0.337086 22 1 0 2.117474 0.000005 -1.421805 23 1 0 3.349581 0.000030 -0.028359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557568 0.000000 3 C 2.543857 1.553747 0.000000 4 C 1.553737 2.543890 2.604816 0.000000 5 H 2.249342 1.106854 2.217112 3.365714 0.000000 6 H 1.106836 2.249393 3.365754 2.217038 2.461880 7 H 2.200623 3.513952 3.711722 1.107150 4.264392 8 H 3.513843 2.200485 1.107159 3.711732 2.514430 9 C 2.531918 2.969173 2.535115 1.550648 4.015111 10 H 3.492985 3.976453 3.287075 2.183120 4.972656 11 H 2.778981 3.370150 3.291507 2.180628 4.460901 12 C 2.969101 2.531958 1.550664 2.535061 3.509955 13 H 3.370304 2.779220 2.180720 3.291629 3.762450 14 H 3.976384 3.493054 2.183183 3.286987 4.361263 15 C 2.448827 2.843785 2.408199 1.517779 3.345854 16 H 3.268148 3.841404 3.446360 2.249784 4.209991 17 C 2.843822 2.448864 1.517732 2.408207 2.809157 18 H 3.841541 3.268257 2.249744 3.446415 3.359142 19 O 1.443754 2.385566 3.492074 2.482616 3.127524 20 O 2.385554 1.443711 2.482605 3.492130 2.020119 21 C 2.353447 2.353590 3.370946 3.370816 3.118428 22 H 2.942651 2.942638 3.503263 3.503340 3.879149 23 H 3.158168 3.158239 4.342817 4.342757 3.668260 6 7 8 9 10 6 H 0.000000 7 H 2.514488 0.000000 8 H 4.264359 4.818431 0.000000 9 C 3.509862 2.200259 3.504575 0.000000 10 H 4.361122 2.513084 4.181767 1.103631 0.000000 11 H 3.762139 2.524890 4.197629 1.104732 1.769722 12 C 4.015053 3.504458 2.200386 1.544116 2.190357 13 H 4.461063 4.197717 2.524971 2.196430 2.922679 14 H 4.972607 4.181552 2.513370 2.190302 2.318175 15 C 2.809106 2.202413 3.364142 2.472323 2.761817 16 H 3.358964 2.479830 4.331064 3.288964 3.312427 17 C 3.346006 3.364113 2.202428 2.860832 3.276948 18 H 4.210308 4.331080 2.479831 3.854499 4.127618 19 O 2.020120 2.798305 4.357326 2.927579 3.935584 20 O 3.127503 4.357484 2.798107 3.485233 4.567018 21 C 3.118216 3.954279 3.954372 3.272360 4.344441 22 H 3.879118 4.069727 4.069538 2.915512 3.883512 23 H 3.668118 4.814628 4.814592 4.346743 5.404915 11 12 13 14 15 11 H 0.000000 12 C 2.196336 0.000000 13 H 2.333785 1.104760 0.000000 14 H 2.922610 1.103640 1.769618 0.000000 15 C 3.436526 2.860854 3.865518 3.276965 0.000000 16 H 4.219688 3.854541 4.890077 4.127680 1.078150 17 C 3.865387 2.472210 3.436497 2.761689 1.342075 18 H 4.889945 3.288805 4.219572 3.312195 2.162038 19 O 2.590363 3.485104 3.480663 4.566884 3.750811 20 O 3.480580 2.927680 2.590707 3.935714 4.144393 21 C 2.840975 3.272440 2.841349 4.344543 4.479673 22 H 2.273409 2.915459 2.273498 3.883452 4.680729 23 H 3.822213 4.346783 3.822503 5.404979 5.455957 16 17 18 19 20 16 H 0.000000 17 C 2.161999 0.000000 18 H 2.616749 1.078190 0.000000 19 O 4.548897 4.144415 5.172248 0.000000 20 O 5.172142 3.750795 4.548916 2.315489 0.000000 21 C 5.439177 4.479726 5.439314 1.438523 1.438931 22 H 5.655408 4.680671 5.655346 2.082191 2.082247 23 H 6.379186 5.455997 6.379312 2.054438 2.054636 21 22 23 21 C 0.000000 22 H 1.099071 0.000000 23 H 1.099312 1.860048 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 0.417848 -0.778664 -0.850673 2 6 0 0.417812 0.778904 -0.850543 3 6 0 -0.792929 1.302400 -0.029453 4 6 0 -0.792876 -1.302416 -0.029740 5 1 0 0.455765 1.231102 -1.860099 6 1 0 0.455876 -1.230778 -1.860244 7 1 0 -0.818353 -2.409217 -0.040829 8 1 0 -0.818285 2.409214 -0.040427 9 6 0 -0.693902 -0.772255 1.424097 10 1 0 -1.540955 -1.159418 2.016218 11 1 0 0.224541 -1.167053 1.894235 12 6 0 -0.693952 0.771861 1.424263 13 1 0 0.224352 1.166732 1.894676 14 1 0 -1.541049 1.158757 2.016512 15 6 0 -2.021116 -0.670984 -0.659321 16 1 0 -2.801339 -1.308258 -1.043431 17 6 0 -2.021171 0.671091 -0.659042 18 1 0 -2.801516 1.308491 -1.042808 19 8 0 1.675569 -1.157635 -0.251554 20 8 0 1.675502 1.157854 -0.251448 21 6 0 2.294510 -0.000153 0.337086 22 1 0 2.117474 -0.000005 1.421805 23 1 0 3.349581 -0.000030 0.028359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948431 1.1848606 1.0821448 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 675.1329631494 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= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580155723 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14764 -19.14760 -10.27743 -10.24071 -10.24053 Alpha occ. eigenvalues -- -10.19395 -10.19392 -10.18546 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06637 -0.98002 -0.86155 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74031 -0.63810 -0.61419 -0.59071 Alpha occ. eigenvalues -- -0.58674 -0.52511 -0.50806 -0.49503 -0.47923 Alpha occ. eigenvalues -- -0.44845 -0.43070 -0.42883 -0.40659 -0.40355 Alpha occ. eigenvalues -- -0.39714 -0.38519 -0.37262 -0.35263 -0.32933 Alpha occ. eigenvalues -- -0.32196 -0.30265 -0.30189 -0.26085 -0.25980 Alpha occ. eigenvalues -- -0.23698 Alpha virt. eigenvalues -- 0.01186 0.07739 0.09619 0.10962 0.12291 Alpha virt. eigenvalues -- 0.13058 0.13838 0.14127 0.15497 0.17104 Alpha virt. eigenvalues -- 0.17110 0.17182 0.19823 0.20076 0.21002 Alpha virt. eigenvalues -- 0.21296 0.22477 0.22573 0.24149 0.24399 Alpha virt. eigenvalues -- 0.25302 0.27978 0.31420 0.34452 0.39524 Alpha virt. eigenvalues -- 0.42255 0.48624 0.49994 0.51480 0.53127 Alpha virt. eigenvalues -- 0.54807 0.55666 0.56266 0.59282 0.59884 Alpha virt. eigenvalues -- 0.60437 0.62275 0.63957 0.64068 0.66155 Alpha virt. eigenvalues -- 0.67637 0.67879 0.71035 0.71287 0.76816 Alpha virt. eigenvalues -- 0.79121 0.80529 0.80977 0.82931 0.83012 Alpha virt. eigenvalues -- 0.83963 0.84420 0.85293 0.85980 0.86572 Alpha virt. eigenvalues -- 0.87998 0.89809 0.91347 0.91366 0.93357 Alpha virt. eigenvalues -- 0.93764 0.94214 0.96163 1.03122 1.03654 Alpha virt. eigenvalues -- 1.07405 1.10329 1.11336 1.16176 1.17363 Alpha virt. eigenvalues -- 1.20406 1.22201 1.25963 1.30552 1.33185 Alpha virt. eigenvalues -- 1.37724 1.39370 1.49006 1.49418 1.53742 Alpha virt. eigenvalues -- 1.58197 1.58989 1.63600 1.64039 1.67744 Alpha virt. eigenvalues -- 1.69809 1.71826 1.73130 1.76151 1.77609 Alpha virt. eigenvalues -- 1.79274 1.82334 1.82703 1.86583 1.89713 Alpha virt. eigenvalues -- 1.92386 1.93218 1.96629 1.99082 2.00909 Alpha virt. eigenvalues -- 2.02540 2.04854 2.05067 2.07266 2.10168 Alpha virt. eigenvalues -- 2.11864 2.12477 2.18829 2.19881 2.20261 Alpha virt. eigenvalues -- 2.23611 2.25146 2.30636 2.35088 2.37160 Alpha virt. eigenvalues -- 2.38504 2.40615 2.42823 2.43770 2.44717 Alpha virt. eigenvalues -- 2.47304 2.53461 2.57479 2.60856 2.66168 Alpha virt. eigenvalues -- 2.66687 2.69721 2.69739 2.73115 2.77438 Alpha virt. eigenvalues -- 2.78625 2.82347 2.87196 2.89517 2.91335 Alpha virt. eigenvalues -- 2.99829 3.15183 3.99724 4.17103 4.18460 Alpha virt. eigenvalues -- 4.26442 4.28153 4.41683 4.42840 4.55720 Alpha virt. eigenvalues -- 4.56501 4.70945 5.02845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901095 0.326136 -0.046630 0.344429 -0.034073 0.374891 2 C 0.326136 4.901010 0.344419 -0.046629 0.374895 -0.034065 3 C -0.046630 0.344419 5.068280 0.008563 -0.057204 0.003154 4 C 0.344429 -0.046629 0.008563 5.068178 0.003153 -0.057194 5 H -0.034073 0.374895 -0.057204 0.003153 0.607888 -0.005359 6 H 0.374891 -0.034065 0.003154 -0.057194 -0.005359 0.607855 7 H -0.035563 0.005105 -0.000039 0.369553 -0.000130 -0.004830 8 H 0.005107 -0.035579 0.369552 -0.000039 -0.004829 -0.000130 9 C -0.025020 -0.024026 -0.039864 0.345136 0.000034 0.005565 10 H 0.004391 0.000180 0.001720 -0.030142 0.000008 -0.000132 11 H -0.010007 0.002702 0.001514 -0.033167 -0.000033 0.000240 12 C -0.024027 -0.025011 0.345096 -0.039869 0.005565 0.000034 13 H 0.002702 -0.010000 -0.033162 0.001514 0.000240 -0.000033 14 H 0.000180 0.004390 -0.030138 0.001719 -0.000132 0.000008 15 C -0.036268 -0.016827 -0.049402 0.343007 0.001162 0.001911 16 H 0.002528 -0.000007 0.005330 -0.044064 0.000006 0.000257 17 C -0.016827 -0.036260 0.342968 -0.049398 0.001915 0.001161 18 H -0.000007 0.002528 -0.044066 0.005330 0.000257 0.000006 19 O 0.219272 -0.031252 -0.001103 -0.046716 0.002536 -0.044321 20 O -0.031256 0.219267 -0.046726 -0.001102 -0.044324 0.002536 21 C -0.053709 -0.053677 0.000724 0.000725 0.005786 0.005786 22 H 0.002391 0.002389 0.002600 0.002600 -0.000563 -0.000563 23 H 0.002745 0.002743 -0.000398 -0.000398 0.000196 0.000196 7 8 9 10 11 12 1 C -0.035563 0.005107 -0.025020 0.004391 -0.010007 -0.024027 2 C 0.005105 -0.035579 -0.024026 0.000180 0.002702 -0.025011 3 C -0.000039 0.369552 -0.039864 0.001720 0.001514 0.345096 4 C 0.369553 -0.000039 0.345136 -0.030142 -0.033167 -0.039869 5 H -0.000130 -0.004829 0.000034 0.000008 -0.000033 0.005565 6 H -0.004830 -0.000130 0.005565 -0.000132 0.000240 0.000034 7 H 0.608530 0.000001 -0.040307 -0.002431 -0.001194 0.005119 8 H 0.000001 0.608520 0.005117 -0.000147 -0.000133 -0.040289 9 C -0.040307 0.005117 5.092634 0.368152 0.360277 0.356044 10 H -0.002431 -0.000147 0.368152 0.593574 -0.035484 -0.031228 11 H -0.001194 -0.000133 0.360277 -0.035484 0.592731 -0.034284 12 C 0.005119 -0.040289 0.356044 -0.031228 -0.034284 5.092673 13 H -0.000133 -0.001194 -0.034274 0.004334 -0.010888 0.360271 14 H -0.000147 -0.002429 -0.031234 -0.011342 0.004336 0.368146 15 C -0.033894 0.006464 -0.027296 -0.004731 0.005235 -0.034165 16 H -0.006159 -0.000115 0.003723 0.000542 -0.000205 -0.000178 17 C 0.006464 -0.033891 -0.034165 0.002037 0.000926 -0.027300 18 H -0.000115 -0.006160 -0.000178 -0.000009 0.000021 0.003724 19 O 0.000922 -0.000068 -0.002127 0.000183 0.010277 0.000939 20 O -0.000068 0.000923 0.000938 -0.000019 -0.000405 -0.002120 21 C -0.000361 -0.000361 0.000531 0.000028 -0.000876 0.000531 22 H 0.000075 0.000075 -0.001002 0.000004 0.000131 -0.001002 23 H -0.000002 -0.000002 0.000144 -0.000002 0.000142 0.000144 13 14 15 16 17 18 1 C 0.002702 0.000180 -0.036268 0.002528 -0.016827 -0.000007 2 C -0.010000 0.004390 -0.016827 -0.000007 -0.036260 0.002528 3 C -0.033162 -0.030138 -0.049402 0.005330 0.342968 -0.044066 4 C 0.001514 0.001719 0.343007 -0.044064 -0.049398 0.005330 5 H 0.000240 -0.000132 0.001162 0.000006 0.001915 0.000257 6 H -0.000033 0.000008 0.001911 0.000257 0.001161 0.000006 7 H -0.000133 -0.000147 -0.033894 -0.006159 0.006464 -0.000115 8 H -0.001194 -0.002429 0.006464 -0.000115 -0.033891 -0.006160 9 C -0.034274 -0.031234 -0.027296 0.003723 -0.034165 -0.000178 10 H 0.004334 -0.011342 -0.004731 0.000542 0.002037 -0.000009 11 H -0.010888 0.004336 0.005235 -0.000205 0.000926 0.000021 12 C 0.360271 0.368146 -0.034165 -0.000178 -0.027300 0.003724 13 H 0.592739 -0.035497 0.000926 0.000021 0.005235 -0.000205 14 H -0.035497 0.593601 0.002036 -0.000009 -0.004733 0.000543 15 C 0.000926 0.002036 4.984056 0.367390 0.652703 -0.047087 16 H 0.000021 -0.000009 0.367390 0.592847 -0.047088 -0.006085 17 C 0.005235 -0.004733 0.652703 -0.047088 4.984054 0.367383 18 H -0.000205 0.000543 -0.047087 -0.006085 0.367383 0.592857 19 O -0.000405 -0.000019 0.002648 -0.000059 0.000858 0.000003 20 O 0.010273 0.000183 0.000858 0.000003 0.002648 -0.000059 21 C -0.000878 0.000028 -0.000136 0.000001 -0.000136 0.000001 22 H 0.000135 0.000004 -0.000114 0.000001 -0.000114 0.000001 23 H 0.000142 -0.000002 0.000015 0.000000 0.000015 0.000000 19 20 21 22 23 1 C 0.219272 -0.031256 -0.053709 0.002391 0.002745 2 C -0.031252 0.219267 -0.053677 0.002389 0.002743 3 C -0.001103 -0.046726 0.000724 0.002600 -0.000398 4 C -0.046716 -0.001102 0.000725 0.002600 -0.000398 5 H 0.002536 -0.044324 0.005786 -0.000563 0.000196 6 H -0.044321 0.002536 0.005786 -0.000563 0.000196 7 H 0.000922 -0.000068 -0.000361 0.000075 -0.000002 8 H -0.000068 0.000923 -0.000361 0.000075 -0.000002 9 C -0.002127 0.000938 0.000531 -0.001002 0.000144 10 H 0.000183 -0.000019 0.000028 0.000004 -0.000002 11 H 0.010277 -0.000405 -0.000876 0.000131 0.000142 12 C 0.000939 -0.002120 0.000531 -0.001002 0.000144 13 H -0.000405 0.010273 -0.000878 0.000135 0.000142 14 H -0.000019 0.000183 0.000028 0.000004 -0.000002 15 C 0.002648 0.000858 -0.000136 -0.000114 0.000015 16 H -0.000059 0.000003 0.000001 0.000001 0.000000 17 C 0.000858 0.002648 -0.000136 -0.000114 0.000015 18 H 0.000003 -0.000059 0.000001 0.000001 0.000000 19 O 8.286311 -0.046068 0.254783 -0.052613 -0.034340 20 O -0.046068 8.286558 0.254651 -0.052605 -0.034315 21 C 0.254783 0.254651 4.661149 0.347621 0.371811 22 H -0.052613 -0.052605 0.347621 0.684168 -0.062427 23 H -0.034340 -0.034315 0.371811 -0.062427 0.604321 Mulliken charges: 1 1 C 0.127521 2 C 0.127569 3 C -0.145186 4 C -0.145189 5 H 0.143008 6 H 0.143026 7 H 0.129605 8 H 0.129608 9 C -0.278803 10 H 0.140515 11 H 0.148147 12 C -0.278814 13 H 0.148139 14 H 0.140509 15 C -0.118488 16 H 0.131319 17 C -0.118455 18 H 0.131318 19 O -0.519641 20 O -0.519772 21 C 0.205980 22 H 0.128810 23 H 0.149274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270547 2 C 0.270577 3 C -0.015578 4 C -0.015584 9 C 0.009859 12 C 0.009835 15 C 0.012831 17 C 0.012862 19 O -0.519641 20 O -0.519772 21 C 0.484064 Electronic spatial extent (au): = 1324.6699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3626 Y= -0.0010 Z= 0.1201 Tot= 1.3679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5408 YY= -66.7336 ZZ= -63.3271 XY= -0.0019 XZ= 2.0329 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3264 YY= -1.8664 ZZ= 1.5400 XY= -0.0019 XZ= 2.0329 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3094 YYY= -0.0014 ZZZ= -2.6998 XYY= -9.5749 XXY= -0.0035 XXZ= 1.7964 XZZ= 6.5525 YZZ= -0.0010 YYZ= -2.7123 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7070 YYYY= -450.9305 ZZZZ= -383.5303 XXXY= -0.0099 XXXZ= 15.5722 YYYX= -0.0041 YYYZ= -0.0002 ZZZX= -8.5267 ZZZY= 0.0046 XXYY= -233.9826 XXZZ= -209.4049 YYZZ= -136.5733 XXYZ= 0.0014 YYXZ= 4.0961 ZZXY= 0.0035 N-N= 6.751329631494D+02 E-N=-2.515430744130D+03 KE= 4.958035439898D+02 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 0.012762685 0.007463978 -0.002755961 2 6 0.012775037 -0.007438767 -0.002751941 3 6 -0.002711987 -0.001826745 0.004845723 4 6 -0.002730972 0.001818085 0.004859670 5 1 -0.006813474 0.006261086 -0.006278815 6 1 -0.006805317 -0.006262172 -0.006268968 7 1 0.000214364 -0.008655058 0.001022725 8 1 0.000198111 0.008661281 0.001005100 9 6 0.003342094 0.007549596 -0.007595198 10 1 0.004025702 -0.000769168 0.004251845 11 1 -0.005254006 -0.001197680 0.002921745 12 6 0.003339258 -0.007579709 -0.007633622 13 1 -0.005253006 0.001216205 0.002940939 14 1 0.004019446 0.000763747 0.004265901 15 6 0.004576639 -0.001318578 -0.002548723 16 1 -0.006978908 -0.000389328 0.003534651 17 6 0.004548284 0.001300236 -0.002508318 18 1 -0.006957946 0.000408064 0.003534339 19 8 0.003200221 -0.013044312 -0.004466747 20 8 0.003257610 0.013158303 -0.004515606 21 6 -0.019013146 -0.000133524 0.023705691 22 1 0.007572464 0.000012217 -0.000007433 23 1 -0.001313155 0.000002244 -0.009556999 ------------------------------------------------------------------- Cartesian Forces: Max 0.023705691 RMS 0.006570996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013201371 RMS 0.003044987 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05168 0.05228 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07767 0.07850 0.07851 0.08373 Eigenvalues --- 0.08434 0.08736 0.09519 0.10109 0.10364 Eigenvalues --- 0.11507 0.11975 0.12057 0.15986 0.15998 Eigenvalues --- 0.16293 0.18920 0.20781 0.23747 0.24151 Eigenvalues --- 0.25432 0.25789 0.27146 0.27717 0.27807 Eigenvalues --- 0.29933 0.32903 0.32904 0.32935 0.32937 Eigenvalues --- 0.33161 0.33164 0.33283 0.33284 0.33758 Eigenvalues --- 0.33785 0.36135 0.36214 0.36219 0.36249 Eigenvalues --- 0.39154 0.39340 0.50936 RFO step: Lambda=-7.85089055D-03 EMin= 3.62598747D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02379785 RMS(Int)= 0.00060586 Iteration 2 RMS(Cart)= 0.00054569 RMS(Int)= 0.00029638 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94338 -0.00465 0.00000 -0.01544 -0.01526 2.92811 R2 2.93614 -0.00191 0.00000 -0.00693 -0.00682 2.92932 R3 2.09162 -0.00851 0.00000 -0.02523 -0.02523 2.06638 R4 2.72830 -0.00481 0.00000 -0.01175 -0.01180 2.71650 R5 2.93616 -0.00190 0.00000 -0.00693 -0.00681 2.92935 R6 2.09165 -0.00852 0.00000 -0.02526 -0.02526 2.06639 R7 2.72822 -0.00480 0.00000 -0.01174 -0.01178 2.71644 R8 2.09223 -0.00865 0.00000 -0.02569 -0.02569 2.06654 R9 2.93033 -0.00014 0.00000 0.00130 0.00122 2.93155 R10 2.86810 0.00120 0.00000 0.00200 0.00196 2.87005 R11 2.09221 -0.00865 0.00000 -0.02567 -0.02567 2.06654 R12 2.93030 -0.00013 0.00000 0.00135 0.00127 2.93157 R13 2.86819 0.00118 0.00000 0.00194 0.00190 2.87008 R14 2.08556 -0.00564 0.00000 -0.01656 -0.01656 2.06900 R15 2.08764 -0.00604 0.00000 -0.01779 -0.01779 2.06985 R16 2.91796 0.00364 0.00000 0.01773 0.01749 2.93545 R17 2.08769 -0.00605 0.00000 -0.01783 -0.01783 2.06986 R18 2.08558 -0.00564 0.00000 -0.01656 -0.01656 2.06901 R19 2.03741 0.00608 0.00000 0.01643 0.01643 2.05384 R20 2.53615 -0.00453 0.00000 -0.01027 -0.01037 2.52578 R21 2.03748 0.00605 0.00000 0.01636 0.01636 2.05384 R22 2.71842 -0.01307 0.00000 -0.03316 -0.03302 2.68540 R23 2.71919 -0.01320 0.00000 -0.03354 -0.03340 2.68579 R24 2.07694 -0.00121 0.00000 -0.00351 -0.00351 2.07343 R25 2.07740 -0.00394 0.00000 -0.01142 -0.01142 2.06598 A1 1.91456 0.00026 0.00000 -0.00345 -0.00359 1.91096 A2 1.99166 -0.00099 0.00000 -0.03051 -0.03163 1.96003 A3 1.83638 -0.00157 0.00000 -0.00052 -0.00069 1.83569 A4 1.95089 -0.00289 0.00000 -0.03683 -0.03823 1.91266 A5 1.95098 0.00336 0.00000 0.03593 0.03583 1.98681 A6 1.81456 0.00220 0.00000 0.04214 0.04281 1.85737 A7 1.91451 0.00027 0.00000 -0.00342 -0.00356 1.91095 A8 1.99157 -0.00099 0.00000 -0.03050 -0.03162 1.95995 A9 1.83641 -0.00156 0.00000 -0.00045 -0.00062 1.83579 A10 1.95096 -0.00290 0.00000 -0.03694 -0.03834 1.91262 A11 1.95099 0.00335 0.00000 0.03591 0.03581 1.98681 A12 1.81459 0.00221 0.00000 0.04216 0.04283 1.85742 A13 1.92776 -0.00020 0.00000 -0.01003 -0.01006 1.91769 A14 1.90753 -0.00101 0.00000 -0.00732 -0.00735 1.90018 A15 1.84548 0.00090 0.00000 0.01525 0.01527 1.86075 A16 1.93134 -0.00013 0.00000 0.00321 0.00310 1.93444 A17 1.97488 -0.00102 0.00000 -0.01290 -0.01287 1.96201 A18 1.87363 0.00151 0.00000 0.01268 0.01271 1.88634 A19 1.92797 -0.00021 0.00000 -0.01017 -0.01021 1.91776 A20 1.90751 -0.00101 0.00000 -0.00731 -0.00734 1.90017 A21 1.84541 0.00091 0.00000 0.01531 0.01533 1.86074 A22 1.93120 -0.00011 0.00000 0.00333 0.00323 1.93442 A23 1.97481 -0.00102 0.00000 -0.01287 -0.01284 1.96198 A24 1.87373 0.00151 0.00000 0.01259 0.01262 1.88635 A25 1.91144 -0.00081 0.00000 -0.01300 -0.01296 1.89848 A26 1.90697 0.00013 0.00000 -0.00070 -0.00064 1.90634 A27 1.91984 -0.00145 0.00000 -0.01045 -0.01047 1.90937 A28 1.85917 -0.00025 0.00000 0.00170 0.00156 1.86073 A29 1.92914 0.00113 0.00000 0.01005 0.00998 1.93912 A30 1.93623 0.00126 0.00000 0.01245 0.01235 1.94858 A31 1.91988 -0.00146 0.00000 -0.01051 -0.01052 1.90936 A32 1.90705 0.00013 0.00000 -0.00073 -0.00067 1.90638 A33 1.91150 -0.00082 0.00000 -0.01306 -0.01302 1.89848 A34 1.93633 0.00126 0.00000 0.01236 0.01227 1.94859 A35 1.92906 0.00114 0.00000 0.01014 0.01006 1.93912 A36 1.85897 -0.00024 0.00000 0.00184 0.00171 1.86068 A37 2.08002 0.00511 0.00000 0.03291 0.03293 2.11295 A38 1.99981 -0.00017 0.00000 -0.00582 -0.00588 1.99392 A39 2.20325 -0.00493 0.00000 -0.02701 -0.02699 2.17626 A40 1.99985 -0.00018 0.00000 -0.00585 -0.00591 1.99394 A41 2.07997 0.00512 0.00000 0.03295 0.03298 2.11295 A42 2.20326 -0.00493 0.00000 -0.02703 -0.02701 2.17625 A43 1.91072 -0.00023 0.00000 -0.00810 -0.00784 1.90288 A44 1.91054 -0.00020 0.00000 -0.00805 -0.00779 1.90275 A45 1.87034 0.00355 0.00000 0.01828 0.01802 1.88836 A46 1.91204 0.00109 0.00000 0.00983 0.00967 1.92171 A47 1.87352 0.00158 0.00000 0.02219 0.02149 1.89501 A48 1.91162 0.00111 0.00000 0.01001 0.00985 1.92147 A49 1.87331 0.00158 0.00000 0.02221 0.02152 1.89482 A50 2.01724 -0.00809 0.00000 -0.07597 -0.07590 1.94135 D1 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D2 -2.20424 0.00443 0.00000 0.07581 0.07548 -2.12876 D3 2.10121 0.00321 0.00000 0.04042 0.04026 2.14147 D4 2.20434 -0.00443 0.00000 -0.07585 -0.07552 2.12882 D5 0.00006 0.00000 0.00000 0.00003 0.00003 0.00009 D6 -1.97768 -0.00122 0.00000 -0.03536 -0.03519 -2.01287 D7 -2.10111 -0.00322 0.00000 -0.04053 -0.04037 -2.14148 D8 1.97779 0.00121 0.00000 0.03535 0.03518 2.01297 D9 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D10 3.11902 -0.00130 0.00000 -0.01229 -0.01221 3.10681 D11 -1.03545 -0.00224 0.00000 -0.01951 -0.01943 -1.05487 D12 0.97651 -0.00051 0.00000 -0.00040 -0.00026 0.97625 D13 0.89177 0.00200 0.00000 0.05858 0.05802 0.94980 D14 3.02049 0.00105 0.00000 0.05136 0.05081 3.07130 D15 -1.25073 0.00279 0.00000 0.07047 0.06997 -1.18076 D16 -1.13412 -0.00106 0.00000 0.00637 0.00652 -1.12760 D17 0.99460 -0.00200 0.00000 -0.00085 -0.00070 0.99390 D18 3.00656 -0.00027 0.00000 0.01825 0.01847 3.02503 D19 0.19676 -0.00028 0.00000 -0.00338 -0.00325 0.19351 D20 -1.88021 -0.00143 0.00000 -0.01805 -0.01812 -1.89833 D21 2.29572 -0.00108 0.00000 -0.01866 -0.01949 2.27623 D22 -3.11906 0.00130 0.00000 0.01236 0.01228 -3.10678 D23 1.03535 0.00225 0.00000 0.01965 0.01956 1.05491 D24 -0.97654 0.00051 0.00000 0.00047 0.00033 -0.97622 D25 -0.89191 -0.00200 0.00000 -0.05856 -0.05800 -0.94991 D26 -3.02069 -0.00105 0.00000 -0.05127 -0.05071 -3.07140 D27 1.25060 -0.00279 0.00000 -0.07044 -0.06994 1.18065 D28 1.13407 0.00105 0.00000 -0.00639 -0.00655 1.12752 D29 -0.99471 0.00200 0.00000 0.00090 0.00074 -0.99397 D30 -3.00660 0.00026 0.00000 -0.01828 -0.01849 -3.02510 D31 -0.19678 0.00028 0.00000 0.00341 0.00328 -0.19350 D32 1.88016 0.00144 0.00000 0.01816 0.01822 1.89839 D33 -2.29566 0.00108 0.00000 0.01864 0.01947 -2.27619 D34 -1.03863 -0.00120 0.00000 -0.01533 -0.01524 -1.05388 D35 1.09098 -0.00048 0.00000 -0.00717 -0.00719 1.08378 D36 3.12109 -0.00116 0.00000 -0.01275 -0.01280 3.10829 D37 3.11793 -0.00020 0.00000 -0.00003 0.00012 3.11805 D38 -1.03564 0.00052 0.00000 0.00812 0.00817 -1.02747 D39 0.99448 -0.00015 0.00000 0.00254 0.00256 0.99704 D40 0.95513 0.00014 0.00000 0.00553 0.00566 0.96079 D41 3.08474 0.00086 0.00000 0.01368 0.01372 3.09845 D42 -1.16833 0.00018 0.00000 0.00810 0.00811 -1.16022 D43 1.03093 -0.00086 0.00000 -0.00279 -0.00255 1.02838 D44 -2.12579 -0.00019 0.00000 0.00162 0.00183 -2.12395 D45 -3.14005 -0.00111 0.00000 -0.01255 -0.01243 3.13070 D46 -0.01358 -0.00044 0.00000 -0.00814 -0.00805 -0.02162 D47 -1.00405 -0.00086 0.00000 -0.00783 -0.00792 -1.01197 D48 2.12242 -0.00019 0.00000 -0.00343 -0.00353 2.11889 D49 -3.12102 0.00116 0.00000 0.01273 0.01278 -3.10824 D50 -1.09073 0.00048 0.00000 0.00702 0.00704 -1.08369 D51 1.03867 0.00121 0.00000 0.01534 0.01526 1.05393 D52 -0.99424 0.00015 0.00000 -0.00266 -0.00268 -0.99692 D53 1.03604 -0.00053 0.00000 -0.00836 -0.00841 1.02763 D54 -3.11774 0.00020 0.00000 -0.00004 -0.00020 -3.11794 D55 1.16845 -0.00019 0.00000 -0.00816 -0.00816 1.16029 D56 -3.08445 -0.00087 0.00000 -0.01386 -0.01389 -3.09835 D57 -0.95505 -0.00014 0.00000 -0.00554 -0.00568 -0.96073 D58 2.12562 0.00019 0.00000 -0.00152 -0.00174 2.12387 D59 -1.03116 0.00087 0.00000 0.00302 0.00278 -1.02838 D60 0.01324 0.00045 0.00000 0.00835 0.00825 0.02149 D61 3.13965 0.00112 0.00000 0.01289 0.01278 -3.13076 D62 -2.12260 0.00018 0.00000 0.00352 0.00362 -2.11898 D63 1.00381 0.00086 0.00000 0.00806 0.00815 1.01196 D64 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D65 -2.11215 -0.00002 0.00000 -0.00020 -0.00013 -2.11228 D66 2.11294 -0.00123 0.00000 -0.01664 -0.01668 2.09626 D67 -2.11294 0.00123 0.00000 0.01655 0.01659 -2.09634 D68 2.05812 0.00121 0.00000 0.01637 0.01648 2.07460 D69 0.00003 -0.00001 0.00000 -0.00007 -0.00007 -0.00005 D70 2.11192 0.00003 0.00000 0.00030 0.00022 2.11214 D71 -0.00021 0.00001 0.00000 0.00011 0.00011 -0.00010 D72 -2.05831 -0.00121 0.00000 -0.01633 -0.01644 -2.07475 D73 0.00018 -0.00001 0.00000 -0.00019 -0.00019 -0.00001 D74 -3.12504 -0.00084 0.00000 -0.00558 -0.00538 -3.13042 D75 3.12534 0.00083 0.00000 0.00535 0.00514 3.13048 D76 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00007 D77 -0.32336 -0.00048 0.00000 0.00150 0.00132 -0.32203 D78 1.74915 0.00348 0.00000 0.02933 0.02945 1.77860 D79 -2.33103 -0.00481 0.00000 -0.04389 -0.04433 -2.37537 D80 0.32337 0.00048 0.00000 -0.00153 -0.00135 0.32202 D81 -1.74940 -0.00347 0.00000 -0.02923 -0.02936 -1.77876 D82 2.33119 0.00481 0.00000 0.04385 0.04429 2.37547 Item Value Threshold Converged? Maximum Force 0.013201 0.000450 NO RMS Force 0.003045 0.000300 NO Maximum Displacement 0.133300 0.001800 NO RMS Displacement 0.023839 0.001200 NO Predicted change in Energy=-4.229498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431701 0.774651 0.821641 2 6 0 0.431701 -0.774839 0.821444 3 6 0 -0.793830 -1.291918 0.025424 4 6 0 -0.793790 1.291946 0.025729 5 1 0 0.413420 -1.189839 1.832956 6 1 0 0.413510 1.189479 1.833221 7 1 0 -0.819678 2.384898 0.051701 8 1 0 -0.819683 -2.384875 0.051177 9 6 0 -0.697603 0.776861 -1.434418 10 1 0 -1.545601 1.171168 -2.003767 11 1 0 0.207513 1.180902 -1.900509 12 6 0 -0.697662 -0.776511 -1.434601 13 1 0 0.207377 -1.180527 -1.900877 14 1 0 -1.545719 -1.170625 -2.004008 15 6 0 -2.021891 0.668244 0.665620 16 1 0 -2.818923 1.286769 1.069843 17 6 0 -2.021900 -0.668341 0.665462 18 1 0 -2.818976 -1.286946 1.069485 19 8 0 1.696161 1.151076 0.250782 20 8 0 1.696106 -1.151243 0.250535 21 6 0 2.311939 0.000089 -0.310853 22 1 0 2.188013 0.000091 -1.401044 23 1 0 3.369202 -0.000051 -0.032581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549491 0.000000 3 C 2.531126 1.550143 0.000000 4 C 1.550128 2.531124 2.583864 0.000000 5 H 2.209595 1.093487 2.176016 3.298890 0.000000 6 H 1.093483 2.209654 3.298959 2.176028 2.379318 7 H 2.179828 3.484594 3.677001 1.093567 4.179969 8 H 3.484564 2.179791 1.093566 3.677000 2.474549 9 C 2.522922 2.961759 2.533820 1.551320 3.972154 10 H 3.471294 3.959606 3.278653 2.167639 4.912490 11 H 2.761413 3.359199 3.290402 2.173783 4.427366 12 C 2.961789 2.522936 1.551312 2.533834 3.475956 13 H 3.359338 2.761510 2.173812 3.290481 3.739525 14 H 3.959619 3.471313 2.167635 3.278640 4.308234 15 C 2.460850 2.850769 2.400046 1.518782 3.278092 16 H 3.300064 3.857264 3.441139 2.278457 4.142942 17 C 2.850750 2.460859 1.518767 2.400050 2.750597 18 H 3.857267 3.300102 2.278443 3.441146 3.322755 19 O 1.437510 2.373535 3.495578 2.504066 3.102996 20 O 2.373594 1.437476 2.504046 3.495610 2.037358 21 C 2.327613 2.327640 3.380557 3.380493 3.101003 22 H 2.936819 2.936768 3.549012 3.549045 3.876063 23 H 3.155753 3.155720 4.359257 4.359261 3.692217 6 7 8 9 10 6 H 0.000000 7 H 2.474589 0.000000 8 H 4.180007 4.769773 0.000000 9 C 3.475959 2.192997 3.495493 0.000000 10 H 4.308239 2.495006 4.170754 1.094868 0.000000 11 H 3.739418 2.513136 4.192729 1.095320 1.756179 12 C 3.972214 3.495495 2.193003 1.553371 2.199182 13 H 4.427517 4.192810 2.513130 2.206341 2.934959 14 H 4.912534 4.170709 2.495058 2.199189 2.341793 15 C 2.750665 2.183830 3.338320 2.485095 2.757791 16 H 3.322775 2.497895 4.302978 3.321345 3.328933 17 C 3.278167 3.338310 2.183841 2.872607 3.276498 18 H 4.143059 4.302966 2.497914 3.876732 4.136264 19 O 2.037346 2.809162 4.344222 2.951278 3.948723 20 O 3.103051 4.344306 2.809055 3.505210 4.580844 21 C 3.100924 3.952946 3.952996 3.305013 4.372413 22 H 3.876077 4.104141 4.104052 2.988522 3.959112 23 H 3.692196 4.820975 4.820909 4.371229 5.423340 11 12 13 14 15 11 H 0.000000 12 C 2.206326 0.000000 13 H 2.361429 1.095325 0.000000 14 H 2.934998 1.094875 1.756155 0.000000 15 C 3.437744 2.872600 3.869690 3.276445 0.000000 16 H 4.241877 3.876740 4.906243 4.136229 1.086844 17 C 3.869651 2.485071 3.437748 2.757736 1.336585 18 H 4.906198 3.321290 4.241838 3.328824 2.149702 19 O 2.616298 3.505210 3.504638 4.580847 3.772152 20 O 3.504540 2.951311 2.616438 3.948768 4.160088 21 C 2.889625 3.305089 2.889847 4.372513 4.492440 22 H 2.359271 2.988537 2.359367 3.959154 4.737175 23 H 3.857471 4.371262 3.857615 5.423396 5.477042 16 17 18 19 20 16 H 0.000000 17 C 2.149704 0.000000 18 H 2.573715 1.086846 0.000000 19 O 4.590779 4.160074 5.196218 0.000000 20 O 5.196216 3.772126 4.590758 2.302319 0.000000 21 C 5.466956 4.492455 5.466999 1.421052 1.421257 22 H 5.729767 4.737153 5.729740 2.072490 2.072499 23 H 6.415928 5.477030 6.415933 2.050477 2.050523 21 22 23 21 C 0.000000 22 H 1.097212 0.000000 23 H 1.093271 1.807733 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 0.426078 -0.774652 -0.824705 2 6 0 0.426089 0.774839 -0.824507 3 6 0 -0.799437 1.291927 -0.028487 4 6 0 -0.799416 -1.291937 -0.028792 5 1 0 0.407812 1.189838 -1.836019 6 1 0 0.407885 -1.189480 -1.836284 7 1 0 -0.825312 -2.384889 -0.054764 8 1 0 -0.825282 2.384884 -0.054240 9 6 0 -0.703225 -0.776853 1.431355 10 1 0 -1.551226 -1.171154 2.000704 11 1 0 0.201888 -1.180901 1.897446 12 6 0 -0.703273 0.776518 1.431538 13 1 0 0.201769 1.180528 1.897814 14 1 0 -1.551327 1.170639 2.000944 15 6 0 -2.027513 -0.668227 -0.668683 16 1 0 -2.824549 -1.286746 -1.072907 17 6 0 -2.027512 0.668359 -0.668526 18 1 0 -2.824583 1.286969 -1.072548 19 8 0 1.690535 -1.151086 -0.253845 20 8 0 1.690498 1.151233 -0.253598 21 6 0 2.306322 -0.000104 0.307790 22 1 0 2.182396 -0.000104 1.397981 23 1 0 3.363585 0.000029 0.029517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0130833 1.1750131 1.0761471 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 675.8631182449 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\ExoTS\optmin_exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000150 0.000005 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584500267 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.004574613 0.002778894 -0.001412846 2 6 0.004556435 -0.002786175 -0.001397008 3 6 -0.000834413 -0.000369106 0.001052968 4 6 -0.000846619 0.000367069 0.001050281 5 1 -0.000661605 0.000471086 0.000632169 6 1 -0.000663489 -0.000475130 0.000633105 7 1 0.000145047 0.000326110 -0.000208250 8 1 0.000139537 -0.000326543 -0.000210671 9 6 -0.000475206 0.000845874 -0.001461730 10 1 -0.000093931 -0.000520649 -0.000123041 11 1 0.000182788 -0.000444623 0.000574916 12 6 -0.000477557 -0.000849900 -0.001470420 13 1 0.000184231 0.000447460 0.000581283 14 1 -0.000093612 0.000523949 -0.000119841 15 6 0.002342304 0.003886671 -0.000510602 16 1 -0.000593610 -0.000880107 0.000153205 17 6 0.002332132 -0.003887999 -0.000513226 18 1 -0.000591336 0.000881243 0.000156093 19 8 -0.002375985 -0.005029578 -0.000448754 20 8 -0.002349852 0.005105633 -0.000471974 21 6 -0.008461400 -0.000080132 0.008021722 22 1 0.001904010 0.000008768 -0.002528268 23 1 0.002157515 0.000007185 -0.001979113 ------------------------------------------------------------------- Cartesian Forces: Max 0.008461400 RMS 0.002209559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005083219 RMS 0.000931774 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.34D-03 DEPred=-4.23D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6717D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01260 0.01606 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04916 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07475 0.07642 0.07770 0.07806 0.08189 Eigenvalues --- 0.08427 0.08832 0.09155 0.10045 0.10239 Eigenvalues --- 0.11747 0.12067 0.12161 0.15553 0.15994 Eigenvalues --- 0.16328 0.19020 0.20794 0.23701 0.24192 Eigenvalues --- 0.25245 0.25778 0.27142 0.27763 0.27793 Eigenvalues --- 0.29957 0.32050 0.32903 0.32921 0.32936 Eigenvalues --- 0.33110 0.33163 0.33247 0.33283 0.33756 Eigenvalues --- 0.34378 0.34990 0.36133 0.36216 0.36267 Eigenvalues --- 0.39341 0.39453 0.51659 RFO step: Lambda=-5.93482842D-04 EMin= 3.65450207D-03 Quartic linear search produced a step of 0.10755. Iteration 1 RMS(Cart)= 0.00889330 RMS(Int)= 0.00009052 Iteration 2 RMS(Cart)= 0.00007424 RMS(Int)= 0.00004071 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92811 0.00057 -0.00164 0.00645 0.00480 2.93291 R2 2.92932 -0.00013 -0.00073 -0.00001 -0.00073 2.92859 R3 2.06638 0.00042 -0.00271 0.00222 -0.00049 2.06589 R4 2.71650 -0.00508 -0.00127 -0.01351 -0.01479 2.70171 R5 2.92935 -0.00013 -0.00073 -0.00002 -0.00073 2.92861 R6 2.06639 0.00042 -0.00272 0.00222 -0.00049 2.06590 R7 2.71644 -0.00508 -0.00127 -0.01350 -0.01478 2.70166 R8 2.06654 0.00032 -0.00276 0.00191 -0.00086 2.06569 R9 2.93155 0.00115 0.00013 0.00434 0.00446 2.93601 R10 2.87005 -0.00170 0.00021 -0.00627 -0.00606 2.86400 R11 2.06654 0.00032 -0.00276 0.00190 -0.00086 2.06569 R12 2.93157 0.00115 0.00014 0.00433 0.00445 2.93602 R13 2.87008 -0.00171 0.00020 -0.00628 -0.00608 2.86400 R14 2.06900 -0.00005 -0.00178 0.00037 -0.00141 2.06759 R15 2.06985 -0.00026 -0.00191 -0.00028 -0.00219 2.06766 R16 2.93545 0.00055 0.00188 0.00090 0.00274 2.93819 R17 2.06986 -0.00026 -0.00192 -0.00029 -0.00220 2.06766 R18 2.06901 -0.00005 -0.00178 0.00036 -0.00142 2.06759 R19 2.05384 -0.00001 0.00177 -0.00056 0.00121 2.05505 R20 2.52578 0.00266 -0.00112 0.00544 0.00432 2.53010 R21 2.05384 -0.00001 0.00176 -0.00056 0.00120 2.05504 R22 2.68540 -0.00401 -0.00355 -0.01160 -0.01511 2.67028 R23 2.68579 -0.00408 -0.00359 -0.01180 -0.01535 2.67044 R24 2.07343 0.00230 -0.00038 0.00763 0.00725 2.08068 R25 2.06598 0.00158 -0.00123 0.00556 0.00433 2.07031 A1 1.91096 0.00026 -0.00039 0.00172 0.00131 1.91228 A2 1.96003 -0.00020 -0.00340 -0.00303 -0.00655 1.95349 A3 1.83569 -0.00053 -0.00007 -0.00252 -0.00263 1.83306 A4 1.91266 0.00002 -0.00411 0.00251 -0.00177 1.91089 A5 1.98681 -0.00027 0.00385 -0.00717 -0.00332 1.98349 A6 1.85737 0.00069 0.00460 0.00818 0.01287 1.87024 A7 1.91095 0.00027 -0.00038 0.00171 0.00131 1.91226 A8 1.95995 -0.00020 -0.00340 -0.00297 -0.00649 1.95346 A9 1.83579 -0.00053 -0.00007 -0.00259 -0.00270 1.83309 A10 1.91262 0.00002 -0.00412 0.00254 -0.00176 1.91086 A11 1.98681 -0.00027 0.00385 -0.00717 -0.00332 1.98348 A12 1.85742 0.00069 0.00461 0.00818 0.01287 1.87029 A13 1.91769 0.00024 -0.00108 0.00243 0.00135 1.91904 A14 1.90018 0.00007 -0.00079 0.00004 -0.00074 1.89944 A15 1.86075 -0.00064 0.00164 -0.00657 -0.00494 1.85581 A16 1.93444 -0.00006 0.00033 -0.00009 0.00022 1.93466 A17 1.96201 0.00033 -0.00138 0.00448 0.00310 1.96511 A18 1.88634 0.00004 0.00137 -0.00066 0.00071 1.88705 A19 1.91776 0.00023 -0.00110 0.00239 0.00129 1.91905 A20 1.90017 0.00007 -0.00079 0.00005 -0.00073 1.89944 A21 1.86074 -0.00064 0.00165 -0.00658 -0.00494 1.85580 A22 1.93442 -0.00006 0.00035 -0.00008 0.00025 1.93467 A23 1.96198 0.00033 -0.00138 0.00451 0.00313 1.96511 A24 1.88635 0.00004 0.00136 -0.00066 0.00070 1.88705 A25 1.89848 0.00036 -0.00139 0.00611 0.00472 1.90320 A26 1.90634 -0.00026 -0.00007 -0.00457 -0.00464 1.90170 A27 1.90937 0.00011 -0.00113 0.00218 0.00105 1.91042 A28 1.86073 0.00028 0.00017 0.00471 0.00487 1.86561 A29 1.93912 -0.00030 0.00107 -0.00280 -0.00174 1.93737 A30 1.94858 -0.00018 0.00133 -0.00540 -0.00409 1.94449 A31 1.90936 0.00012 -0.00113 0.00220 0.00106 1.91042 A32 1.90638 -0.00026 -0.00007 -0.00460 -0.00467 1.90171 A33 1.89848 0.00036 -0.00140 0.00611 0.00472 1.90320 A34 1.94859 -0.00018 0.00132 -0.00541 -0.00411 1.94448 A35 1.93912 -0.00030 0.00108 -0.00281 -0.00175 1.93737 A36 1.86068 0.00028 0.00018 0.00476 0.00493 1.86561 A37 2.11295 0.00102 0.00354 0.00493 0.00847 2.12142 A38 1.99392 0.00013 -0.00063 0.00299 0.00235 1.99627 A39 2.17626 -0.00116 -0.00290 -0.00798 -0.01089 2.16537 A40 1.99394 0.00013 -0.00064 0.00298 0.00233 1.99627 A41 2.11295 0.00103 0.00355 0.00494 0.00848 2.12143 A42 2.17625 -0.00116 -0.00290 -0.00798 -0.01089 2.16536 A43 1.90288 -0.00003 -0.00084 -0.00117 -0.00197 1.90091 A44 1.90275 -0.00001 -0.00084 -0.00107 -0.00187 1.90087 A45 1.88836 0.00106 0.00194 0.00314 0.00501 1.89337 A46 1.92171 0.00034 0.00104 0.00501 0.00600 1.92770 A47 1.89501 0.00030 0.00231 0.00484 0.00700 1.90201 A48 1.92147 0.00035 0.00106 0.00515 0.00615 1.92762 A49 1.89482 0.00032 0.00231 0.00495 0.00712 1.90195 A50 1.94135 -0.00228 -0.00816 -0.02244 -0.03058 1.91077 D1 -0.00003 0.00000 -0.00001 0.00003 0.00002 -0.00001 D2 -2.12876 -0.00008 0.00812 -0.00240 0.00568 -2.12308 D3 2.14147 -0.00049 0.00433 -0.00914 -0.00483 2.13664 D4 2.12882 0.00008 -0.00812 0.00239 -0.00569 2.12313 D5 0.00009 0.00000 0.00000 -0.00004 -0.00003 0.00006 D6 -2.01287 -0.00041 -0.00378 -0.00677 -0.01054 -2.02340 D7 -2.14148 0.00049 -0.00434 0.00915 0.00483 -2.13665 D8 2.01297 0.00041 0.00378 0.00672 0.01048 2.02345 D9 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D10 3.10681 0.00023 -0.00131 0.00226 0.00096 3.10777 D11 -1.05487 0.00034 -0.00209 0.00369 0.00161 -1.05327 D12 0.97625 0.00008 -0.00003 -0.00054 -0.00054 0.97571 D13 0.94980 0.00029 0.00624 0.00326 0.00944 0.95923 D14 3.07130 0.00040 0.00546 0.00469 0.01008 3.08138 D15 -1.18076 0.00014 0.00753 0.00046 0.00793 -1.17283 D16 -1.12760 -0.00043 0.00070 -0.00424 -0.00354 -1.13114 D17 0.99390 -0.00032 -0.00008 -0.00282 -0.00289 0.99100 D18 3.02503 -0.00057 0.00199 -0.00705 -0.00505 3.01998 D19 0.19351 -0.00003 -0.00035 0.00643 0.00608 0.19959 D20 -1.89833 0.00015 -0.00195 0.01005 0.00807 -1.89026 D21 2.27623 -0.00019 -0.00210 0.00562 0.00340 2.27963 D22 -3.10678 -0.00023 0.00132 -0.00229 -0.00099 -3.10777 D23 1.05491 -0.00034 0.00210 -0.00373 -0.00163 1.05328 D24 -0.97622 -0.00009 0.00004 0.00051 0.00052 -0.97570 D25 -0.94991 -0.00028 -0.00624 -0.00320 -0.00938 -0.95929 D26 -3.07140 -0.00040 -0.00545 -0.00464 -0.01002 -3.08143 D27 1.18065 -0.00014 -0.00752 -0.00041 -0.00787 1.17278 D28 1.12752 0.00043 -0.00070 0.00431 0.00360 1.13113 D29 -0.99397 0.00032 0.00008 0.00287 0.00296 -0.99101 D30 -3.02510 0.00057 -0.00199 0.00711 0.00510 -3.01999 D31 -0.19350 0.00002 0.00035 -0.00642 -0.00607 -0.19957 D32 1.89839 -0.00016 0.00196 -0.01010 -0.00811 1.89027 D33 -2.27619 0.00018 0.00209 -0.00564 -0.00343 -2.27962 D34 -1.05388 0.00043 -0.00164 0.00338 0.00175 -1.05213 D35 1.08378 0.00012 -0.00077 -0.00485 -0.00562 1.07816 D36 3.10829 0.00051 -0.00138 0.00168 0.00030 3.10859 D37 3.11805 0.00014 0.00001 0.00039 0.00042 3.11847 D38 -1.02747 -0.00018 0.00088 -0.00785 -0.00696 -1.03443 D39 0.99704 0.00021 0.00028 -0.00131 -0.00104 0.99600 D40 0.96079 -0.00027 0.00061 -0.00470 -0.00408 0.95671 D41 3.09845 -0.00058 0.00148 -0.01294 -0.01146 3.08699 D42 -1.16022 -0.00019 0.00087 -0.00640 -0.00554 -1.16576 D43 1.02838 0.00004 -0.00027 0.00061 0.00038 1.02875 D44 -2.12395 -0.00012 0.00020 -0.00549 -0.00529 -2.12924 D45 3.13070 0.00010 -0.00134 0.00195 0.00063 3.13133 D46 -0.02162 -0.00006 -0.00087 -0.00416 -0.00503 -0.02666 D47 -1.01197 0.00027 -0.00085 0.00430 0.00344 -1.00853 D48 2.11889 0.00011 -0.00038 -0.00181 -0.00222 2.11666 D49 -3.10824 -0.00051 0.00137 -0.00173 -0.00035 -3.10859 D50 -1.08369 -0.00012 0.00076 0.00477 0.00552 -1.07817 D51 1.05393 -0.00043 0.00164 -0.00344 -0.00181 1.05212 D52 -0.99692 -0.00021 -0.00029 0.00122 0.00094 -0.99598 D53 1.02763 0.00018 -0.00090 0.00772 0.00680 1.03443 D54 -3.11794 -0.00014 -0.00002 -0.00049 -0.00052 -3.11846 D55 1.16029 0.00019 -0.00088 0.00636 0.00548 1.16577 D56 -3.09835 0.00058 -0.00149 0.01285 0.01135 -3.08699 D57 -0.96073 0.00027 -0.00061 0.00465 0.00402 -0.95670 D58 2.12387 0.00013 -0.00019 0.00555 0.00535 2.12922 D59 -1.02838 -0.00004 0.00030 -0.00066 -0.00040 -1.02877 D60 0.02149 0.00006 0.00089 0.00425 0.00515 0.02664 D61 -3.13076 -0.00010 0.00137 -0.00195 -0.00060 -3.13136 D62 -2.11898 -0.00011 0.00039 0.00188 0.00230 -2.11668 D63 1.01196 -0.00027 0.00088 -0.00433 -0.00345 1.00851 D64 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D65 -2.11228 0.00036 -0.00001 0.00786 0.00785 -2.10443 D66 2.09626 0.00033 -0.00179 0.00730 0.00549 2.10175 D67 -2.09634 -0.00033 0.00178 -0.00721 -0.00542 -2.10176 D68 2.07460 0.00003 0.00177 0.00061 0.00239 2.07699 D69 -0.00005 0.00000 -0.00001 0.00005 0.00004 -0.00001 D70 2.11214 -0.00036 0.00002 -0.00773 -0.00771 2.10443 D71 -0.00010 0.00000 0.00001 0.00008 0.00010 0.00000 D72 -2.07475 -0.00003 -0.00177 -0.00048 -0.00226 -2.07700 D73 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00001 D74 -3.13042 0.00015 -0.00058 0.00631 0.00571 -3.12471 D75 3.13048 -0.00015 0.00055 -0.00633 -0.00575 3.12473 D76 0.00007 0.00000 0.00000 -0.00006 -0.00007 0.00001 D77 -0.32203 -0.00025 0.00014 -0.01189 -0.01180 -0.33383 D78 1.77860 0.00103 0.00317 -0.00069 0.00252 1.78113 D79 -2.37537 -0.00138 -0.00477 -0.02215 -0.02702 -2.40238 D80 0.32202 0.00025 -0.00015 0.01190 0.01180 0.33382 D81 -1.77876 -0.00102 -0.00316 0.00078 -0.00242 -1.78119 D82 2.37547 0.00137 0.00476 0.02208 0.02694 2.40241 Item Value Threshold Converged? Maximum Force 0.005083 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.059336 0.001800 NO RMS Displacement 0.008908 0.001200 NO Predicted change in Energy=-3.427979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431948 0.775915 0.825227 2 6 0 0.431935 -0.776116 0.825049 3 6 0 -0.790830 -1.294978 0.026695 4 6 0 -0.790785 1.295000 0.026995 5 1 0 0.405462 -1.184435 1.838815 6 1 0 0.405538 1.184028 1.839072 7 1 0 -0.816137 2.387532 0.052056 8 1 0 -0.816209 -2.387515 0.051506 9 6 0 -0.691819 0.777584 -1.434648 10 1 0 -1.535652 1.169823 -2.010146 11 1 0 0.218210 1.177053 -1.892313 12 6 0 -0.691845 -0.777237 -1.434825 13 1 0 0.218171 -1.176624 -1.892585 14 1 0 -1.535697 -1.169315 -2.010407 15 6 0 -2.014049 0.669392 0.666663 16 1 0 -2.819246 1.278519 1.070698 17 6 0 -2.014075 -0.669480 0.666500 18 1 0 -2.819302 -1.278666 1.070381 19 8 0 1.689023 1.146637 0.253983 20 8 0 1.688968 -1.146765 0.253728 21 6 0 2.291358 0.000034 -0.311009 22 1 0 2.167714 0.000121 -1.405095 23 1 0 3.358705 -0.000048 -0.063980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552031 0.000000 3 C 2.534055 1.549755 0.000000 4 C 1.549741 2.534059 2.589977 0.000000 5 H 2.207042 1.093227 2.174192 3.295647 0.000000 6 H 1.093223 2.207058 3.295675 2.174196 2.368462 7 H 2.180096 3.487675 3.682684 1.093114 4.176573 8 H 3.487668 2.180100 1.093114 3.682684 2.476762 9 C 2.523863 2.963619 2.537880 1.553677 3.971032 10 H 3.473607 3.961869 3.283096 2.172657 4.911715 11 H 2.755289 3.353298 3.288113 2.171572 4.419615 12 C 2.963617 2.523869 1.553671 2.537887 3.476580 13 H 3.353298 2.755293 2.171572 3.288116 3.736105 14 H 3.961864 3.473614 2.172649 3.283101 4.311013 15 C 2.453445 2.845597 2.400953 1.515564 3.265677 16 H 3.298959 3.853835 3.439084 2.281280 4.129756 17 C 2.845592 2.453462 1.515562 2.400955 2.737455 18 H 3.853833 3.298982 2.281282 3.439082 3.316394 19 O 1.429682 2.367143 3.487522 2.494591 3.097275 20 O 2.367152 1.429657 2.494575 3.487520 2.039927 21 C 2.313099 2.313113 3.360205 3.360176 3.095369 22 H 2.930712 2.930702 3.532744 3.532748 3.877067 23 H 3.155743 3.155731 4.347839 4.347838 3.707431 6 7 8 9 10 6 H 0.000000 7 H 2.476760 0.000000 8 H 4.176598 4.775047 0.000000 9 C 3.476583 2.194920 3.498853 0.000000 10 H 4.311021 2.500639 4.174046 1.094122 0.000000 11 H 3.736091 2.513107 4.189821 1.094160 1.757831 12 C 3.971047 3.498861 2.194913 1.554821 2.198646 13 H 4.419621 4.189825 2.513104 2.203796 2.931813 14 H 4.911732 4.174049 2.500632 2.198646 2.339138 15 C 2.737480 2.182829 3.340347 2.485056 2.764887 16 H 3.316408 2.505991 4.300083 3.324700 3.339315 17 C 3.265723 3.340348 2.182830 2.873530 3.282736 18 H 4.129811 4.300077 2.506000 3.876791 4.139142 19 O 2.039911 2.802931 4.336751 2.942122 3.940222 20 O 3.097273 4.336759 2.802903 3.495980 4.570544 21 C 3.095320 3.935541 3.935578 3.281233 4.347582 22 H 3.877050 4.089790 4.089778 2.963487 3.930548 23 H 3.707403 4.810749 4.810742 4.346285 5.395451 11 12 13 14 15 11 H 0.000000 12 C 2.203802 0.000000 13 H 2.353677 1.094159 0.000000 14 H 2.931821 1.094123 1.757836 0.000000 15 C 3.433520 2.873536 3.865273 3.282738 0.000000 16 H 4.244510 3.876804 4.902517 4.139154 1.087484 17 C 3.865269 2.485050 3.433516 2.764871 1.338872 18 H 4.902508 3.324690 4.244505 3.339290 2.146241 19 O 2.602077 3.495983 3.488367 4.570549 3.756436 20 O 3.488373 2.942114 2.602076 3.940213 4.145030 21 C 2.860740 3.281252 2.860771 4.347606 4.465469 22 H 2.328758 2.963486 2.328754 3.930552 4.714578 23 H 3.819827 4.346286 3.819828 5.395455 5.463376 16 17 18 19 20 16 H 0.000000 17 C 2.146247 0.000000 18 H 2.557184 1.087482 0.000000 19 O 4.583547 4.145044 5.183974 0.000000 20 O 5.183959 3.756423 4.583537 2.293402 0.000000 21 C 5.446274 4.465482 5.446297 1.413054 1.413135 22 H 5.712584 4.714577 5.712583 2.072724 2.072737 23 H 6.410094 5.463379 6.410102 2.050324 2.050346 21 22 23 21 C 0.000000 22 H 1.101050 0.000000 23 H 1.095561 1.793614 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 0.425764 -0.776014 -0.827473 2 6 0 0.425769 0.776018 -0.827475 3 6 0 -0.796050 1.294985 -0.027742 4 6 0 -0.796034 -1.294992 -0.027743 5 1 0 0.398107 1.184219 -1.841256 6 1 0 0.398157 -1.184243 -1.841240 7 1 0 -0.821427 -2.387528 -0.052647 8 1 0 -0.821446 2.387519 -0.052650 9 6 0 -0.695342 -0.777409 1.433722 10 1 0 -1.538501 -1.169572 2.010259 11 1 0 0.215221 -1.176835 1.890363 12 6 0 -0.695351 0.777412 1.433720 13 1 0 0.215208 1.176842 1.890363 14 1 0 -1.538520 1.169566 2.010250 15 6 0 -2.020043 -0.669446 -0.666043 16 1 0 -2.825722 -1.278610 -1.069059 17 6 0 -2.020055 0.669427 -0.666034 18 1 0 -2.825749 1.278575 -1.069038 19 8 0 1.683507 -1.146684 -0.257667 20 8 0 1.683477 1.146718 -0.257677 21 6 0 2.286519 -0.000022 0.306483 22 1 0 2.164163 0.000019 1.400714 23 1 0 3.353575 0.000020 0.058198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115302 1.1830285 1.0837578 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 677.1220804849 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\ExoTS\optmin_exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000753 0.000001 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850692 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000812309 0.001266527 -0.000976031 2 6 0.000797157 -0.001266486 -0.000973317 3 6 -0.001108558 0.000595125 0.000410498 4 6 -0.001111286 -0.000595403 0.000407930 5 1 0.000136773 -0.000281610 0.000622272 6 1 0.000133603 0.000280690 0.000623885 7 1 0.000149902 0.000602783 -0.000172414 8 1 0.000149416 -0.000603249 -0.000172328 9 6 -0.000136735 -0.000262420 0.000118187 10 1 -0.000318862 -0.000007047 -0.000059478 11 1 0.000331839 0.000112417 -0.000193229 12 6 -0.000138027 0.000264373 0.000117024 13 1 0.000332164 -0.000113478 -0.000193275 14 1 -0.000317760 0.000007455 -0.000060001 15 6 -0.000027808 0.001068070 -0.000233101 16 1 0.000188225 -0.000435136 -0.000045639 17 6 -0.000026765 -0.001066354 -0.000232749 18 1 0.000187695 0.000433828 -0.000044573 19 8 -0.000558995 -0.001236834 0.000655258 20 8 -0.000541028 0.001263444 0.000643300 21 6 0.000270969 -0.000031098 0.000593659 22 1 -0.000035955 0.000002253 -0.000827811 23 1 0.000831729 0.000002151 -0.000008067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266527 RMS 0.000560382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835831 RMS 0.000281100 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.50D-04 DEPred=-3.43D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 8.4853D-01 2.5515D-01 Trust test= 1.02D+00 RLast= 8.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01127 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02800 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05201 0.05205 0.05544 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08197 Eigenvalues --- 0.08453 0.08761 0.08870 0.10194 0.10268 Eigenvalues --- 0.11829 0.12032 0.12237 0.14982 0.15985 Eigenvalues --- 0.16310 0.19024 0.20777 0.23678 0.24186 Eigenvalues --- 0.25478 0.25788 0.27275 0.27769 0.27805 Eigenvalues --- 0.30068 0.32608 0.32903 0.32935 0.32937 Eigenvalues --- 0.33112 0.33163 0.33251 0.33283 0.33751 Eigenvalues --- 0.34285 0.35718 0.36097 0.36216 0.36759 Eigenvalues --- 0.38188 0.39322 0.51233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.62502038D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02924 -0.02924 Iteration 1 RMS(Cart)= 0.00484864 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93291 0.00083 0.00014 0.00306 0.00320 2.93611 R2 2.92859 0.00082 -0.00002 0.00294 0.00292 2.93151 R3 2.06589 0.00068 -0.00001 0.00187 0.00186 2.06775 R4 2.70171 -0.00042 -0.00043 -0.00192 -0.00235 2.69936 R5 2.92861 0.00082 -0.00002 0.00293 0.00291 2.93152 R6 2.06590 0.00068 -0.00001 0.00187 0.00185 2.06775 R7 2.70166 -0.00041 -0.00043 -0.00190 -0.00233 2.69933 R8 2.06569 0.00060 -0.00003 0.00159 0.00156 2.06725 R9 2.93601 0.00016 0.00013 0.00071 0.00084 2.93685 R10 2.86400 -0.00029 -0.00018 -0.00109 -0.00127 2.86273 R11 2.06569 0.00060 -0.00003 0.00159 0.00156 2.06725 R12 2.93602 0.00015 0.00013 0.00070 0.00083 2.93686 R13 2.86400 -0.00029 -0.00018 -0.00109 -0.00127 2.86273 R14 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R15 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 R16 2.93819 -0.00005 0.00008 -0.00018 -0.00010 2.93808 R17 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 R18 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R19 2.05505 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R20 2.53010 0.00053 0.00013 0.00127 0.00140 2.53150 R21 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R22 2.67028 -0.00014 -0.00044 -0.00133 -0.00177 2.66851 R23 2.67044 -0.00017 -0.00045 -0.00142 -0.00187 2.66856 R24 2.08068 0.00083 0.00021 0.00282 0.00303 2.08371 R25 2.07031 0.00081 0.00013 0.00256 0.00269 2.07300 A1 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A2 1.95349 0.00017 -0.00019 -0.00117 -0.00136 1.95212 A3 1.83306 -0.00041 -0.00008 -0.00170 -0.00178 1.83127 A4 1.91089 -0.00011 -0.00005 -0.00090 -0.00096 1.90993 A5 1.98349 0.00070 -0.00010 0.00574 0.00565 1.98914 A6 1.87024 -0.00019 0.00038 -0.00147 -0.00110 1.86914 A7 1.91226 -0.00015 0.00004 -0.00049 -0.00045 1.91181 A8 1.95346 0.00017 -0.00019 -0.00115 -0.00135 1.95211 A9 1.83309 -0.00041 -0.00008 -0.00172 -0.00180 1.83129 A10 1.91086 -0.00011 -0.00005 -0.00089 -0.00094 1.90992 A11 1.98348 0.00070 -0.00010 0.00575 0.00565 1.98914 A12 1.87029 -0.00019 0.00038 -0.00150 -0.00113 1.86916 A13 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A14 1.89944 0.00021 -0.00002 0.00137 0.00135 1.90078 A15 1.85581 0.00005 -0.00014 0.00011 -0.00003 1.85578 A16 1.93466 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A17 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A18 1.88705 -0.00025 0.00002 -0.00166 -0.00164 1.88541 A19 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A20 1.89944 0.00021 -0.00002 0.00137 0.00135 1.90079 A21 1.85580 0.00005 -0.00014 0.00011 -0.00003 1.85577 A22 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A23 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A24 1.88705 -0.00025 0.00002 -0.00166 -0.00164 1.88541 A25 1.90320 -0.00006 0.00014 -0.00099 -0.00085 1.90235 A26 1.90170 0.00003 -0.00014 0.00082 0.00068 1.90238 A27 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A28 1.86561 0.00006 0.00014 0.00103 0.00118 1.86678 A29 1.93737 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A30 1.94449 -0.00007 -0.00012 0.00031 0.00019 1.94468 A31 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A32 1.90171 0.00003 -0.00014 0.00081 0.00067 1.90238 A33 1.90320 -0.00006 0.00014 -0.00098 -0.00084 1.90235 A34 1.94448 -0.00007 -0.00012 0.00032 0.00020 1.94468 A35 1.93737 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A36 1.86561 0.00006 0.00014 0.00103 0.00117 1.86679 A37 2.12142 0.00024 0.00025 0.00222 0.00247 2.12389 A38 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A39 2.16537 -0.00029 -0.00032 -0.00257 -0.00289 2.16248 A40 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A41 2.12143 0.00024 0.00025 0.00222 0.00247 2.12390 A42 2.16536 -0.00029 -0.00032 -0.00257 -0.00289 2.16247 A43 1.90091 0.00083 -0.00006 0.00365 0.00359 1.90450 A44 1.90087 0.00084 -0.00005 0.00367 0.00362 1.90449 A45 1.89337 -0.00081 0.00015 -0.00296 -0.00281 1.89055 A46 1.92770 0.00014 0.00018 0.00034 0.00051 1.92821 A47 1.90201 0.00033 0.00020 0.00255 0.00275 1.90476 A48 1.92762 0.00015 0.00018 0.00038 0.00056 1.92818 A49 1.90195 0.00033 0.00021 0.00259 0.00279 1.90474 A50 1.91077 -0.00014 -0.00089 -0.00280 -0.00370 1.90707 D1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D2 -2.12308 0.00013 0.00017 0.00222 0.00239 -2.12070 D3 2.13664 0.00051 -0.00014 0.00557 0.00542 2.14206 D4 2.12313 -0.00013 -0.00017 -0.00227 -0.00244 2.12069 D5 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00001 D6 -2.02340 0.00038 -0.00031 0.00330 0.00299 -2.02041 D7 -2.13665 -0.00051 0.00014 -0.00558 -0.00544 -2.14209 D8 2.02345 -0.00038 0.00031 -0.00335 -0.00304 2.02041 D9 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 3.10777 0.00013 0.00003 0.00209 0.00211 3.10988 D11 -1.05327 0.00015 0.00005 0.00098 0.00102 -1.05224 D12 0.97571 -0.00001 -0.00002 -0.00022 -0.00024 0.97547 D13 0.95923 0.00010 0.00028 0.00446 0.00473 0.96397 D14 3.08138 0.00011 0.00029 0.00335 0.00364 3.08502 D15 -1.17283 -0.00005 0.00023 0.00215 0.00238 -1.17044 D16 -1.13114 -0.00004 -0.00010 0.00319 0.00309 -1.12806 D17 0.99100 -0.00002 -0.00008 0.00208 0.00200 0.99300 D18 3.01998 -0.00018 -0.00015 0.00089 0.00074 3.02072 D19 0.19959 0.00000 0.00018 -0.00115 -0.00098 0.19862 D20 -1.89026 0.00006 0.00024 -0.00263 -0.00240 -1.89265 D21 2.27963 -0.00011 0.00010 -0.00406 -0.00396 2.27567 D22 -3.10777 -0.00013 -0.00003 -0.00207 -0.00210 -3.10987 D23 1.05328 -0.00015 -0.00005 -0.00097 -0.00101 1.05227 D24 -0.97570 0.00001 0.00002 0.00023 0.00024 -0.97545 D25 -0.95929 -0.00009 -0.00027 -0.00441 -0.00469 -0.96398 D26 -3.08143 -0.00011 -0.00029 -0.00331 -0.00360 -3.08503 D27 1.17278 0.00005 -0.00023 -0.00211 -0.00234 1.17044 D28 1.13113 0.00004 0.00011 -0.00317 -0.00307 1.12806 D29 -0.99101 0.00002 0.00009 -0.00207 -0.00198 -0.99299 D30 -3.01999 0.00018 0.00015 -0.00087 -0.00072 -3.02071 D31 -0.19957 0.00000 -0.00018 0.00115 0.00098 -0.19859 D32 1.89027 -0.00006 -0.00024 0.00264 0.00240 1.89268 D33 -2.27962 0.00010 -0.00010 0.00406 0.00396 -2.27565 D34 -1.05213 0.00000 0.00005 0.00044 0.00049 -1.05164 D35 1.07816 0.00000 -0.00016 0.00157 0.00140 1.07956 D36 3.10859 0.00005 0.00001 0.00270 0.00271 3.11130 D37 3.11847 0.00002 0.00001 0.00084 0.00086 3.11933 D38 -1.03443 0.00001 -0.00020 0.00197 0.00177 -1.03266 D39 0.99600 0.00006 -0.00003 0.00311 0.00308 0.99908 D40 0.95671 0.00004 -0.00012 0.00040 0.00029 0.95699 D41 3.08699 0.00004 -0.00034 0.00153 0.00120 3.08819 D42 -1.16576 0.00009 -0.00016 0.00267 0.00250 -1.16326 D43 1.02875 0.00012 0.00001 0.00033 0.00034 1.02910 D44 -2.12924 0.00009 -0.00015 0.00152 0.00137 -2.12787 D45 3.13133 0.00011 0.00002 0.00119 0.00121 3.13254 D46 -0.02666 0.00008 -0.00015 0.00238 0.00223 -0.02442 D47 -1.00853 -0.00003 0.00010 -0.00050 -0.00040 -1.00893 D48 2.11666 -0.00006 -0.00007 0.00069 0.00063 2.11729 D49 -3.10859 -0.00005 -0.00001 -0.00270 -0.00271 -3.11130 D50 -1.07817 0.00000 0.00016 -0.00157 -0.00141 -1.07957 D51 1.05212 0.00000 -0.00005 -0.00044 -0.00049 1.05163 D52 -0.99598 -0.00006 0.00003 -0.00312 -0.00309 -0.99907 D53 1.03443 -0.00001 0.00020 -0.00198 -0.00178 1.03265 D54 -3.11846 -0.00002 -0.00002 -0.00085 -0.00086 -3.11933 D55 1.16577 -0.00009 0.00016 -0.00268 -0.00251 1.16326 D56 -3.08699 -0.00004 0.00033 -0.00154 -0.00120 -3.08820 D57 -0.95670 -0.00004 0.00012 -0.00041 -0.00029 -0.95699 D58 2.12922 -0.00009 0.00016 -0.00151 -0.00135 2.12787 D59 -1.02877 -0.00012 -0.00001 -0.00030 -0.00031 -1.02909 D60 0.02664 -0.00008 0.00015 -0.00236 -0.00221 0.02443 D61 -3.13136 -0.00011 -0.00002 -0.00115 -0.00117 -3.13253 D62 -2.11668 0.00006 0.00007 -0.00067 -0.00061 -2.11729 D63 1.00851 0.00003 -0.00010 0.00053 0.00043 1.00894 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -2.10443 -0.00005 0.00023 -0.00146 -0.00123 -2.10566 D66 2.10175 -0.00005 0.00016 -0.00196 -0.00180 2.09996 D67 -2.10176 0.00005 -0.00016 0.00196 0.00180 -2.09996 D68 2.07699 0.00000 0.00007 0.00050 0.00057 2.07757 D69 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D70 2.10443 0.00005 -0.00023 0.00146 0.00124 2.10566 D71 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D72 -2.07700 0.00000 -0.00007 -0.00049 -0.00056 -2.07756 D73 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D74 -3.12471 0.00002 0.00017 -0.00130 -0.00113 -3.12584 D75 3.12473 -0.00002 -0.00017 0.00127 0.00110 3.12583 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 -0.33383 0.00016 -0.00034 0.00253 0.00218 -0.33165 D78 1.78113 -0.00009 0.00007 0.00131 0.00139 1.78251 D79 -2.40238 0.00004 -0.00079 -0.00033 -0.00112 -2.40350 D80 0.33382 -0.00016 0.00034 -0.00253 -0.00218 0.33164 D81 -1.78119 0.00009 -0.00007 -0.00129 -0.00136 -1.78254 D82 2.40241 -0.00004 0.00079 0.00030 0.00109 2.40350 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.028011 0.001800 NO RMS Displacement 0.004846 0.001200 NO Predicted change in Energy=-3.101063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433375 0.776760 0.822923 2 6 0 0.433362 -0.776964 0.822740 3 6 0 -0.791849 -1.295672 0.025046 4 6 0 -0.791802 1.295695 0.025340 5 1 0 0.405729 -1.184286 1.837932 6 1 0 0.405765 1.183853 1.838206 7 1 0 -0.816098 2.389120 0.048547 8 1 0 -0.816185 -2.389102 0.048005 9 6 0 -0.697057 0.777557 -1.436795 10 1 0 -1.544338 1.168300 -2.008830 11 1 0 0.211402 1.177396 -1.898387 12 6 0 -0.697087 -0.777208 -1.436971 13 1 0 0.211360 -1.176972 -1.898648 14 1 0 -1.544383 -1.167788 -2.009095 15 6 0 -2.013409 0.669766 0.666265 16 1 0 -2.818821 1.276022 1.072904 17 6 0 -2.013430 -0.669846 0.666119 18 1 0 -2.818863 -1.276161 1.072628 19 8 0 1.692313 1.144699 0.257117 20 8 0 1.692267 -1.144812 0.256840 21 6 0 2.299277 0.000016 -0.304458 22 1 0 2.182537 0.000135 -1.400913 23 1 0 3.367322 -0.000046 -0.054156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553724 0.000000 3 C 2.536288 1.551294 0.000000 4 C 1.551287 2.536294 2.591367 0.000000 5 H 2.208327 1.094207 2.175581 3.296949 0.000000 6 H 1.094206 2.208333 3.296948 2.175582 2.368138 7 H 2.181867 3.490646 3.684947 1.093941 4.178993 8 H 3.490642 2.181873 1.093941 3.684947 2.479616 9 C 2.526698 2.966459 2.538552 1.554117 3.973512 10 H 3.476129 3.963979 3.282385 2.172645 4.912738 11 H 2.759585 3.357576 3.289707 2.172818 4.424407 12 C 2.966459 2.526699 1.554116 2.538553 3.479497 13 H 3.357575 2.759573 2.172813 3.289703 3.741639 14 H 3.963977 3.476133 2.172646 3.282384 4.313099 15 C 2.454127 2.846787 2.401316 1.514891 3.265354 16 H 3.299778 3.854092 3.438057 2.281794 4.127482 17 C 2.846772 2.454138 1.514891 2.401317 2.736809 18 H 3.854075 3.299789 2.281796 3.438056 3.315437 19 O 1.428440 2.365941 3.490033 2.499470 3.094906 20 O 2.365946 1.428425 2.499464 3.490024 2.038772 21 C 2.314284 2.314285 3.367855 3.367836 3.094823 22 H 2.933967 2.933961 3.543931 3.543920 3.879435 23 H 3.159231 3.159220 4.357020 4.357015 3.708565 6 7 8 9 10 6 H 0.000000 7 H 2.479616 0.000000 8 H 4.178993 4.778221 0.000000 9 C 3.479500 2.194891 3.499507 0.000000 10 H 4.313099 2.500706 4.173234 1.094435 0.000000 11 H 3.741649 2.512884 4.190976 1.094640 1.759233 12 C 3.973515 3.499508 2.194889 1.554765 2.197694 13 H 4.424405 4.190973 2.512879 2.204250 2.931709 14 H 4.912739 4.173233 2.500708 2.197693 2.336088 15 C 2.736810 2.184332 3.342493 2.483397 2.761286 16 H 3.315439 2.509819 4.300477 3.323994 3.336614 17 C 3.265346 3.342494 2.184331 2.872292 3.279357 18 H 4.127469 4.300475 2.509823 3.875180 4.134633 19 O 2.038769 2.807884 4.338668 2.951817 3.951074 20 O 3.094913 4.338659 2.807882 3.503252 4.578139 21 C 3.094813 3.941826 3.941855 3.296176 4.363845 22 H 3.879433 4.098780 4.098798 2.982907 3.952691 23 H 3.708567 4.818679 4.818688 4.362973 5.413888 11 12 13 14 15 11 H 0.000000 12 C 2.204254 0.000000 13 H 2.354368 1.094639 0.000000 14 H 2.931709 1.094435 1.759237 0.000000 15 C 3.432916 2.872288 3.865077 3.279351 0.000000 16 H 4.245062 3.875175 4.901969 4.134624 1.087010 17 C 3.865084 2.483399 3.432914 2.761290 1.339612 18 H 4.901977 3.323999 4.245064 3.336624 2.144882 19 O 2.615409 3.503270 3.497242 4.578156 3.758369 20 O 3.497229 2.951803 2.615386 3.951062 4.146367 21 C 2.878551 3.296189 2.878566 4.363860 4.471032 22 H 2.349212 2.982918 2.349225 3.952702 4.725208 23 H 3.840233 4.362978 3.840235 5.413894 5.469910 16 17 18 19 20 16 H 0.000000 17 C 2.144885 0.000000 18 H 2.552183 1.087009 0.000000 19 O 4.586185 4.146371 5.184239 0.000000 20 O 5.184238 3.758363 4.586181 2.289512 0.000000 21 C 5.451628 4.471038 5.451638 1.412116 1.412143 22 H 5.723744 4.725213 5.723752 2.073502 2.073502 23 H 6.416150 5.469910 6.416151 2.052556 2.052563 21 22 23 21 C 0.000000 22 H 1.102652 0.000000 23 H 1.096983 1.793731 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 0.429428 -0.776862 -0.823588 2 6 0 0.429436 0.776862 -0.823590 3 6 0 -0.797507 1.295682 -0.028636 4 6 0 -0.797495 -1.295685 -0.028621 5 1 0 0.404025 1.184063 -1.838889 6 1 0 0.404030 -1.184075 -1.838880 7 1 0 -0.821755 -2.389112 -0.051751 8 1 0 -0.821778 2.389109 -0.051778 9 6 0 -0.705936 -0.777374 1.433655 10 1 0 -1.554469 -1.168038 2.003885 11 1 0 0.201508 -1.177170 1.897278 12 6 0 -0.705945 0.777391 1.433646 13 1 0 0.201497 1.177198 1.897258 14 1 0 -1.554483 1.168050 2.003872 15 6 0 -2.017690 -0.669816 -0.672287 16 1 0 -2.822221 -1.276110 -1.080612 17 6 0 -2.017694 0.669796 -0.672301 18 1 0 -2.822229 1.276073 -1.080639 19 8 0 1.687123 -1.144750 -0.254991 20 8 0 1.687107 1.144761 -0.254986 21 6 0 2.292875 -0.000009 0.307772 22 1 0 2.173740 0.000005 1.403970 23 1 0 3.361463 0.000010 0.059803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115930 1.1797038 1.0812305 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 676.7333964179 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\ExoTS\optmin_exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.001509 0.000001 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876192 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180987 0.000355532 -0.000055331 2 6 0.000170942 -0.000355656 -0.000053032 3 6 -0.000162181 0.000127503 0.000054788 4 6 -0.000163811 -0.000127870 0.000053553 5 1 0.000000028 -0.000107686 0.000044690 6 1 -0.000001072 0.000107596 0.000045182 7 1 0.000028143 0.000068892 -0.000038107 8 1 0.000028238 -0.000068850 -0.000038031 9 6 0.000081439 -0.000173498 0.000140324 10 1 -0.000028445 0.000071233 -0.000015438 11 1 0.000134576 0.000008484 -0.000077983 12 6 0.000081685 0.000174620 0.000140713 13 1 0.000134594 -0.000009087 -0.000078574 14 1 -0.000028313 -0.000071588 -0.000015672 15 6 0.000079310 -0.000004463 -0.000005269 16 1 0.000060413 -0.000054604 -0.000022001 17 6 0.000079331 0.000005432 -0.000006317 18 1 0.000060206 0.000054028 -0.000022142 19 8 -0.000266357 0.000257448 0.000143383 20 8 -0.000258457 -0.000248870 0.000138674 21 6 0.000051936 -0.000010611 -0.000588792 22 1 -0.000147017 0.000001140 -0.000010063 23 1 -0.000116175 0.000000875 0.000265444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588792 RMS 0.000143235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325972 RMS 0.000089478 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.55D-05 DEPred=-3.10D-05 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6455D-02 Trust test= 8.22D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01283 0.01609 Eigenvalues --- 0.01828 0.01998 0.02942 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04521 0.04927 0.04931 Eigenvalues --- 0.05187 0.05198 0.05729 0.06549 0.06888 Eigenvalues --- 0.07446 0.07644 0.07762 0.07814 0.08119 Eigenvalues --- 0.08172 0.08873 0.09505 0.10261 0.10293 Eigenvalues --- 0.11817 0.11997 0.12223 0.14578 0.15987 Eigenvalues --- 0.16330 0.19028 0.21048 0.23978 0.24199 Eigenvalues --- 0.25494 0.25790 0.27745 0.27807 0.28326 Eigenvalues --- 0.30263 0.32529 0.32903 0.32936 0.32941 Eigenvalues --- 0.33055 0.33148 0.33163 0.33283 0.33473 Eigenvalues --- 0.33885 0.35247 0.36089 0.36216 0.36236 Eigenvalues --- 0.38329 0.39325 0.51065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83703485D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84314 0.16993 -0.01307 Iteration 1 RMS(Cart)= 0.00205860 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93611 0.00033 -0.00044 0.00217 0.00173 2.93784 R2 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93124 R3 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R4 2.69936 -0.00032 0.00017 -0.00079 -0.00062 2.69874 R5 2.93152 -0.00022 -0.00047 0.00020 -0.00027 2.93125 R6 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R7 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69873 R8 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R9 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R10 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R11 2.06725 0.00007 -0.00026 0.00050 0.00025 2.06750 R12 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R13 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R14 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R15 2.06857 0.00015 -0.00017 0.00061 0.00043 2.06900 R16 2.93808 -0.00009 0.00005 -0.00035 -0.00030 2.93779 R17 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R20 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R21 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R22 2.66851 0.00023 0.00008 0.00036 0.00044 2.66895 R23 2.66856 0.00022 0.00009 0.00032 0.00041 2.66898 R24 2.08371 0.00003 -0.00038 0.00056 0.00018 2.08389 R25 2.07300 -0.00005 -0.00036 0.00035 -0.00001 2.07299 A1 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A2 1.95212 0.00000 0.00013 0.00083 0.00096 1.95308 A3 1.83127 0.00009 0.00025 -0.00039 -0.00015 1.83113 A4 1.90993 0.00006 0.00013 0.00026 0.00038 1.91032 A5 1.98914 -0.00018 -0.00093 -0.00031 -0.00124 1.98789 A6 1.86914 0.00005 0.00034 -0.00001 0.00033 1.86947 A7 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A8 1.95211 0.00000 0.00013 0.00083 0.00096 1.95307 A9 1.83129 0.00009 0.00025 -0.00040 -0.00016 1.83113 A10 1.90992 0.00006 0.00012 0.00027 0.00039 1.91031 A11 1.98914 -0.00018 -0.00093 -0.00031 -0.00124 1.98789 A12 1.86916 0.00005 0.00035 -0.00002 0.00033 1.86948 A13 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A14 1.90078 -0.00012 -0.00022 -0.00089 -0.00111 1.89968 A15 1.85578 0.00003 -0.00006 0.00048 0.00043 1.85620 A16 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A17 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 A18 1.88541 0.00005 0.00027 0.00041 0.00067 1.88609 A19 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A20 1.90079 -0.00012 -0.00022 -0.00089 -0.00111 1.89968 A21 1.85577 0.00003 -0.00006 0.00049 0.00043 1.85620 A22 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A23 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 A24 1.88541 0.00005 0.00027 0.00041 0.00067 1.88608 A25 1.90235 -0.00004 0.00020 -0.00051 -0.00032 1.90203 A26 1.90238 0.00002 -0.00017 0.00038 0.00021 1.90259 A27 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A28 1.86678 0.00000 -0.00012 0.00009 -0.00003 1.86675 A29 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93618 A30 1.94468 -0.00001 -0.00008 -0.00026 -0.00034 1.94434 A31 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A32 1.90238 0.00002 -0.00017 0.00038 0.00021 1.90259 A33 1.90235 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A34 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A35 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93618 A36 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86676 A37 2.12389 0.00000 -0.00028 0.00041 0.00013 2.12402 A38 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A39 2.16248 -0.00002 0.00031 -0.00056 -0.00024 2.16223 A40 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A41 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A42 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A43 1.90450 -0.00019 -0.00059 0.00034 -0.00025 1.90425 A44 1.90449 -0.00019 -0.00059 0.00035 -0.00024 1.90425 A45 1.89055 0.00017 0.00051 -0.00055 -0.00005 1.89050 A46 1.92821 -0.00003 0.00000 0.00034 0.00034 1.92855 A47 1.90476 -0.00016 -0.00034 -0.00085 -0.00119 1.90357 A48 1.92818 -0.00003 -0.00001 0.00036 0.00035 1.92853 A49 1.90474 -0.00016 -0.00035 -0.00083 -0.00118 1.90356 A50 1.90707 0.00022 0.00018 0.00148 0.00166 1.90873 D1 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D2 -2.12070 -0.00007 -0.00030 -0.00064 -0.00094 -2.12164 D3 2.14206 -0.00017 -0.00091 -0.00080 -0.00171 2.14035 D4 2.12069 0.00007 0.00031 0.00064 0.00094 2.12164 D5 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 D6 -2.02041 -0.00011 -0.00061 -0.00017 -0.00077 -2.02119 D7 -2.14209 0.00017 0.00092 0.00081 0.00172 -2.14037 D8 2.02041 0.00011 0.00061 0.00016 0.00077 2.02118 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 3.10988 0.00003 -0.00032 0.00083 0.00051 3.11040 D11 -1.05224 -0.00005 -0.00014 -0.00058 -0.00072 -1.05297 D12 0.97547 -0.00003 0.00003 -0.00029 -0.00026 0.97521 D13 0.96397 0.00000 -0.00062 -0.00014 -0.00076 0.96321 D14 3.08502 -0.00008 -0.00044 -0.00155 -0.00199 3.08303 D15 -1.17044 -0.00006 -0.00027 -0.00126 -0.00153 -1.17197 D16 -1.12806 0.00001 -0.00053 -0.00010 -0.00063 -1.12869 D17 0.99300 -0.00006 -0.00035 -0.00152 -0.00187 0.99113 D18 3.02072 -0.00005 -0.00018 -0.00123 -0.00141 3.01931 D19 0.19862 0.00003 0.00023 0.00106 0.00129 0.19990 D20 -1.89265 0.00010 0.00048 0.00193 0.00241 -1.89024 D21 2.27567 0.00010 0.00067 0.00181 0.00247 2.27814 D22 -3.10987 -0.00003 0.00032 -0.00084 -0.00052 -3.11039 D23 1.05227 0.00005 0.00014 0.00058 0.00071 1.05298 D24 -0.97545 0.00003 -0.00003 0.00029 0.00025 -0.97520 D25 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D26 -3.08503 0.00008 0.00043 0.00156 0.00199 -3.08303 D27 1.17044 0.00006 0.00026 0.00127 0.00153 1.17197 D28 1.12806 -0.00001 0.00053 0.00010 0.00063 1.12869 D29 -0.99299 0.00006 0.00035 0.00152 0.00187 -0.99113 D30 -3.02071 0.00005 0.00018 0.00123 0.00141 -3.01931 D31 -0.19859 -0.00003 -0.00023 -0.00107 -0.00130 -0.19989 D32 1.89268 -0.00010 -0.00048 -0.00194 -0.00242 1.89026 D33 -2.27565 -0.00010 -0.00067 -0.00181 -0.00248 -2.27813 D34 -1.05164 -0.00008 -0.00005 -0.00088 -0.00093 -1.05257 D35 1.07956 -0.00006 -0.00029 -0.00087 -0.00116 1.07840 D36 3.11130 -0.00006 -0.00042 -0.00084 -0.00126 3.11004 D37 3.11933 0.00000 -0.00013 0.00028 0.00015 3.11947 D38 -1.03266 0.00002 -0.00037 0.00029 -0.00008 -1.03274 D39 0.99908 0.00001 -0.00050 0.00032 -0.00018 0.99890 D40 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D41 3.08819 -0.00005 -0.00034 -0.00054 -0.00088 3.08731 D42 -1.16326 -0.00006 -0.00047 -0.00051 -0.00098 -1.16424 D43 1.02910 -0.00001 -0.00005 0.00000 -0.00005 1.02904 D44 -2.12787 -0.00003 -0.00028 0.00051 0.00022 -2.12764 D45 3.13254 0.00003 -0.00018 0.00056 0.00038 3.13292 D46 -0.02442 0.00001 -0.00042 0.00107 0.00065 -0.02377 D47 -1.00893 0.00009 0.00011 0.00058 0.00068 -1.00825 D48 2.11729 0.00006 -0.00013 0.00109 0.00096 2.11825 D49 -3.11130 0.00006 0.00042 0.00084 0.00126 -3.11004 D50 -1.07957 0.00006 0.00029 0.00087 0.00116 -1.07841 D51 1.05163 0.00008 0.00005 0.00088 0.00093 1.05256 D52 -0.99907 -0.00001 0.00050 -0.00032 0.00018 -0.99890 D53 1.03265 -0.00002 0.00037 -0.00029 0.00008 1.03274 D54 -3.11933 0.00000 0.00013 -0.00028 -0.00015 -3.11948 D55 1.16326 0.00006 0.00047 0.00051 0.00097 1.16423 D56 -3.08820 0.00005 0.00034 0.00054 0.00088 -3.08732 D57 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D58 2.12787 0.00003 0.00028 -0.00051 -0.00022 2.12764 D59 -1.02909 0.00001 0.00004 0.00000 0.00004 -1.02905 D60 0.02443 -0.00001 0.00041 -0.00107 -0.00066 0.02377 D61 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D62 -2.11729 -0.00006 0.00013 -0.00109 -0.00096 -2.11825 D63 1.00894 -0.00009 -0.00011 -0.00058 -0.00069 1.00825 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -2.10566 -0.00004 0.00030 -0.00039 -0.00010 -2.10576 D66 2.09996 -0.00003 0.00035 -0.00044 -0.00009 2.09987 D67 -2.09996 0.00003 -0.00035 0.00045 0.00010 -2.09986 D68 2.07757 -0.00001 -0.00006 0.00005 0.00000 2.07756 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.10566 0.00004 -0.00029 0.00040 0.00010 2.10577 D71 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D72 -2.07756 0.00001 0.00006 -0.00005 0.00001 -2.07755 D73 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D74 -3.12584 0.00003 0.00025 -0.00053 -0.00028 -3.12612 D75 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12612 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33165 -0.00008 -0.00050 -0.00172 -0.00221 -0.33386 D78 1.78251 -0.00003 -0.00018 -0.00143 -0.00161 1.78090 D79 -2.40350 0.00011 -0.00018 0.00008 -0.00010 -2.40360 D80 0.33164 0.00008 0.00050 0.00172 0.00222 0.33386 D81 -1.78254 0.00003 0.00018 0.00144 0.00162 -1.78092 D82 2.40350 -0.00012 0.00018 -0.00008 0.00010 2.40360 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012491 0.001800 NO RMS Displacement 0.002059 0.001200 NO Predicted change in Energy=-3.881947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433004 0.777218 0.824046 2 6 0 0.432984 -0.777419 0.823866 3 6 0 -0.792010 -1.295701 0.025840 4 6 0 -0.791964 1.295725 0.026134 5 1 0 0.406047 -1.185772 1.838834 6 1 0 0.406083 1.185343 1.839105 7 1 0 -0.816122 2.389295 0.048803 8 1 0 -0.816206 -2.389276 0.048260 9 6 0 -0.694703 0.777480 -1.435739 10 1 0 -1.540996 1.168646 -2.009116 11 1 0 0.214816 1.177059 -1.896012 12 6 0 -0.694729 -0.777129 -1.435915 13 1 0 0.214780 -1.176632 -1.896274 14 1 0 -1.541033 -1.168136 -2.009384 15 6 0 -2.013780 0.669721 0.666073 16 1 0 -2.819402 1.275685 1.072389 17 6 0 -2.013803 -0.669800 0.665921 18 1 0 -2.819447 -1.275826 1.072102 19 8 0 1.690884 1.144862 0.256523 20 8 0 1.690840 -1.144974 0.256252 21 6 0 2.295928 0.000008 -0.307354 22 1 0 2.175927 0.000131 -1.403551 23 1 0 3.364292 -0.000046 -0.058443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554637 0.000000 3 C 2.536688 1.551152 0.000000 4 C 1.551147 2.536691 2.591426 0.000000 5 H 2.209944 1.094367 2.175861 3.298323 0.000000 6 H 1.094366 2.209948 3.298323 2.175859 2.371115 7 H 2.181767 3.491285 3.685147 1.094072 4.180791 8 H 3.491282 2.181771 1.094072 3.685147 2.479612 9 C 2.525539 2.965671 2.538457 1.554062 3.973517 10 H 3.475154 3.963528 3.282535 2.172428 4.913347 11 H 2.757933 3.356385 3.289644 2.173093 4.423643 12 C 2.965670 2.525539 1.554062 2.538457 3.478890 13 H 3.356381 2.757924 2.173091 3.289641 3.740013 14 H 3.963527 3.475156 2.172429 3.282537 4.312796 15 C 2.454234 2.847064 2.401147 1.514674 3.267077 16 H 3.299740 3.854221 3.437675 2.281569 4.129132 17 C 2.847057 2.454241 1.514673 2.401147 2.738179 18 H 3.854213 3.299748 2.281569 3.437675 3.316594 19 O 1.428113 2.366295 3.489172 2.498073 3.096187 20 O 2.366298 1.428105 2.498070 3.489166 2.038854 21 C 2.314003 2.314003 3.365299 3.365289 3.095780 22 H 2.933229 2.933226 3.539913 3.539907 3.879678 23 H 3.158382 3.158376 4.354385 4.354381 3.709019 6 7 8 9 10 6 H 0.000000 7 H 2.479610 0.000000 8 H 4.180791 4.778571 0.000000 9 C 3.478891 2.194665 3.499337 0.000000 10 H 4.312795 2.500091 4.173359 1.094524 0.000000 11 H 3.740021 2.512898 4.190698 1.094870 1.759472 12 C 3.973517 3.499338 2.194664 1.554609 2.197901 13 H 4.423639 4.190694 2.512896 2.204043 2.931862 14 H 4.913348 4.173361 2.500092 2.197900 2.336782 15 C 2.738176 2.184569 3.342655 2.483785 2.762079 16 H 3.316590 2.510177 4.300415 3.324644 3.337881 17 C 3.267073 3.342655 2.184569 2.872563 3.280130 18 H 4.129127 4.300414 2.510178 3.875547 4.135671 19 O 2.038853 2.806571 4.338088 2.947837 3.946990 20 O 3.096192 4.338082 2.806569 3.499926 4.574877 21 C 3.095775 3.939593 3.939609 3.289618 4.357028 22 H 3.879678 4.095094 4.095104 2.974193 3.943051 23 H 3.709021 4.816255 4.816260 4.356252 5.406738 11 12 13 14 15 11 H 0.000000 12 C 2.204044 0.000000 13 H 2.353691 1.094870 0.000000 14 H 2.931859 1.094524 1.759473 0.000000 15 C 3.433411 2.872564 3.865374 3.280134 0.000000 16 H 4.245893 3.875547 4.902354 4.135675 1.086881 17 C 3.865376 2.483786 3.433410 2.762084 1.339522 18 H 4.902356 3.324646 4.245895 3.337888 2.144554 19 O 2.610215 3.499935 3.493244 4.574886 3.757396 20 O 3.493240 2.947826 2.610196 3.946979 4.145514 21 C 2.870594 3.289623 2.870596 4.357033 4.468743 22 H 2.339580 2.974196 2.339582 3.943053 4.720735 23 H 3.831636 4.356252 3.831632 5.406738 5.467830 16 17 18 19 20 16 H 0.000000 17 C 2.144555 0.000000 18 H 2.551511 1.086881 0.000000 19 O 4.585350 4.145517 5.183433 0.000000 20 O 5.183431 3.757393 4.585348 2.289836 0.000000 21 C 5.449554 4.468746 5.449560 1.412348 1.412363 22 H 5.719321 4.720737 5.719325 2.074011 2.074011 23 H 6.414385 5.467831 6.414387 2.051904 2.051909 21 22 23 21 C 0.000000 22 H 1.102746 0.000000 23 H 1.096977 1.794861 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 0.428313 -0.777320 -0.825179 2 6 0 0.428317 0.777317 -0.825183 3 6 0 -0.797428 1.295712 -0.028385 4 6 0 -0.797421 -1.295714 -0.028372 5 1 0 0.402351 1.185551 -1.840225 6 1 0 0.402351 -1.185564 -1.840216 7 1 0 -0.821574 -2.389286 -0.050934 8 1 0 -0.821586 2.389285 -0.050957 9 6 0 -0.701544 -0.777298 1.433532 10 1 0 -1.548388 -1.168383 2.006149 11 1 0 0.207531 -1.176836 1.894717 12 6 0 -0.701546 0.777312 1.433524 13 1 0 0.207531 1.176856 1.894700 14 1 0 -1.548389 1.168399 2.006141 15 6 0 -2.018619 -0.669767 -0.669546 16 1 0 -2.823863 -1.275767 -1.076557 17 6 0 -2.018622 0.669754 -0.669553 18 1 0 -2.823869 1.275744 -1.076572 19 8 0 1.685647 -1.144916 -0.256416 20 8 0 1.685638 1.144921 -0.256416 21 6 0 2.290171 -0.000004 0.307901 22 1 0 2.169127 0.000005 1.403983 23 1 0 3.358772 0.000005 0.060006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114827 1.1809913 1.0821886 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 676.8654884977 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\ExoTS\optmin_exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000591 0.000001 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880009 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058501 0.000088279 0.000020043 2 6 0.000052800 -0.000088112 0.000021456 3 6 -0.000071072 0.000032032 0.000027073 4 6 -0.000072213 -0.000032231 0.000026761 5 1 0.000019364 0.000014419 -0.000026986 6 1 0.000018926 -0.000014567 -0.000026688 7 1 0.000000318 -0.000013126 -0.000003779 8 1 0.000000325 0.000013176 -0.000003738 9 6 -0.000002584 -0.000058918 -0.000022420 10 1 0.000010241 0.000010540 -0.000020119 11 1 -0.000043090 0.000008575 0.000010334 12 6 -0.000002544 0.000059291 -0.000022332 13 1 -0.000043191 -0.000008690 0.000010141 14 1 0.000010206 -0.000010730 -0.000020194 15 6 0.000069787 0.000047497 -0.000038738 16 1 0.000000448 0.000008362 0.000004615 17 6 0.000069706 -0.000047128 -0.000038552 18 1 0.000000475 -0.000008546 0.000004501 19 8 -0.000078678 0.000089947 0.000081491 20 8 -0.000074066 -0.000085477 0.000078913 21 6 0.000227634 -0.000005586 -0.000203830 22 1 -0.000058673 0.000000617 0.000115168 23 1 -0.000092619 0.000000376 0.000026879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227634 RMS 0.000057663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108889 RMS 0.000024633 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.82D-06 DEPred=-3.88D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4853D-01 3.2491D-02 Trust test= 9.83D-01 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01266 0.01609 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04567 0.04931 0.05031 Eigenvalues --- 0.05183 0.05195 0.05824 0.06551 0.06910 Eigenvalues --- 0.07443 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08772 0.08866 0.09269 0.10261 0.10341 Eigenvalues --- 0.11813 0.11993 0.12222 0.14570 0.15988 Eigenvalues --- 0.16321 0.19027 0.20678 0.23362 0.24196 Eigenvalues --- 0.25473 0.25790 0.27742 0.27808 0.28784 Eigenvalues --- 0.29793 0.32397 0.32903 0.32932 0.32936 Eigenvalues --- 0.33153 0.33163 0.33283 0.33354 0.33857 Eigenvalues --- 0.34697 0.35302 0.36085 0.36216 0.36683 Eigenvalues --- 0.37040 0.39322 0.51065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.97041321D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01157 -0.01206 -0.00737 0.00786 Iteration 1 RMS(Cart)= 0.00020869 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93784 0.00007 -0.00002 0.00034 0.00032 2.93816 R2 2.93124 0.00005 0.00000 0.00016 0.00016 2.93140 R3 2.06805 -0.00003 0.00001 -0.00007 -0.00007 2.06798 R4 2.69874 -0.00005 0.00011 -0.00029 -0.00018 2.69857 R5 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R6 2.06805 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R7 2.69873 -0.00005 0.00011 -0.00028 -0.00017 2.69856 R8 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R9 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R10 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R11 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R12 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R13 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R14 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R15 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R16 2.93779 -0.00003 -0.00002 -0.00016 -0.00019 2.93760 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R20 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R21 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R22 2.66895 0.00009 0.00012 0.00019 0.00032 2.66927 R23 2.66898 0.00008 0.00013 0.00018 0.00030 2.66928 R24 2.08389 -0.00011 -0.00006 -0.00026 -0.00032 2.08357 R25 2.07299 -0.00008 -0.00004 -0.00022 -0.00025 2.07273 A1 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A2 1.95308 0.00000 0.00006 -0.00007 0.00000 1.95308 A3 1.83113 0.00002 0.00002 0.00003 0.00005 1.83118 A4 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A5 1.98789 0.00001 0.00001 0.00009 0.00010 1.98800 A6 1.86947 -0.00002 -0.00010 -0.00006 -0.00016 1.86931 A7 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A8 1.95307 0.00000 0.00006 -0.00006 0.00000 1.95307 A9 1.83113 0.00002 0.00002 0.00003 0.00005 1.83118 A10 1.91031 0.00001 0.00002 0.00010 0.00012 1.91043 A11 1.98789 0.00001 0.00001 0.00009 0.00010 1.98800 A12 1.86948 -0.00002 -0.00010 -0.00007 -0.00017 1.86932 A13 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A14 1.89968 0.00004 -0.00001 0.00024 0.00024 1.89991 A15 1.85620 0.00000 0.00004 -0.00012 -0.00007 1.85613 A16 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93276 A17 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A18 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88606 A19 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A20 1.89968 0.00004 -0.00001 0.00024 0.00023 1.89992 A21 1.85620 0.00000 0.00004 -0.00011 -0.00007 1.85613 A22 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93276 A23 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96767 A24 1.88608 -0.00002 0.00000 -0.00003 -0.00002 1.88606 A25 1.90203 0.00001 -0.00004 0.00014 0.00010 1.90213 A26 1.90259 -0.00001 0.00004 -0.00010 -0.00007 1.90252 A27 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A28 1.86675 -0.00001 -0.00004 -0.00019 -0.00023 1.86652 A29 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A30 1.94434 0.00002 0.00003 0.00009 0.00012 1.94447 A31 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A32 1.90259 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A33 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90213 A34 1.94434 0.00002 0.00003 0.00010 0.00012 1.94447 A35 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A36 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86652 A37 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A38 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A39 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16228 A40 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A41 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A42 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A43 1.90425 -0.00002 0.00001 -0.00012 -0.00011 1.90414 A44 1.90425 -0.00002 0.00001 -0.00012 -0.00011 1.90414 A45 1.89050 0.00000 -0.00004 0.00003 0.00000 1.89050 A46 1.92855 -0.00002 -0.00004 -0.00019 -0.00024 1.92831 A47 1.90357 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A48 1.92853 -0.00002 -0.00004 -0.00018 -0.00023 1.92830 A49 1.90356 -0.00001 -0.00007 -0.00006 -0.00013 1.90343 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.12164 0.00000 -0.00006 -0.00002 -0.00007 -2.12171 D3 2.14035 0.00001 0.00002 0.00008 0.00010 2.14045 D4 2.12164 0.00000 0.00006 0.00002 0.00007 2.12171 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.02119 0.00001 0.00007 0.00009 0.00016 -2.02102 D7 -2.14037 -0.00001 -0.00002 -0.00007 -0.00009 -2.14046 D8 2.02118 -0.00001 -0.00007 -0.00009 -0.00017 2.02102 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.11040 0.00000 0.00000 0.00005 0.00005 3.11044 D11 -1.05297 0.00001 -0.00002 0.00008 0.00005 -1.05291 D12 0.97521 0.00000 0.00000 0.00011 0.00011 0.97532 D13 0.96321 0.00000 -0.00009 0.00013 0.00005 0.96326 D14 3.08303 0.00001 -0.00010 0.00016 0.00006 3.08309 D15 -1.17197 0.00001 -0.00008 0.00019 0.00011 -1.17187 D16 -1.12869 0.00001 0.00002 0.00008 0.00010 -1.12859 D17 0.99113 0.00002 0.00000 0.00011 0.00011 0.99124 D18 3.01931 0.00002 0.00002 0.00014 0.00016 3.01947 D19 0.19990 0.00000 -0.00003 0.00022 0.00019 0.20009 D20 -1.89024 0.00001 -0.00003 0.00027 0.00024 -1.89001 D21 2.27814 0.00000 0.00000 0.00013 0.00014 2.27828 D22 -3.11039 0.00000 0.00000 -0.00006 -0.00005 -3.11044 D23 1.05298 -0.00001 0.00002 -0.00008 -0.00006 1.05292 D24 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D25 -0.96322 0.00000 0.00008 -0.00013 -0.00004 -0.96326 D26 -3.08303 -0.00001 0.00010 -0.00016 -0.00005 -3.08309 D27 1.17197 -0.00001 0.00008 -0.00019 -0.00011 1.17186 D28 1.12869 -0.00001 -0.00002 -0.00008 -0.00010 1.12859 D29 -0.99113 -0.00002 0.00000 -0.00011 -0.00011 -0.99124 D30 -3.01931 -0.00002 -0.00002 -0.00014 -0.00016 -3.01947 D31 -0.19989 0.00000 0.00003 -0.00023 -0.00020 -0.20008 D32 1.89026 -0.00001 0.00003 -0.00028 -0.00024 1.89001 D33 -2.27813 0.00000 0.00000 -0.00014 -0.00014 -2.27827 D34 -1.05257 -0.00001 -0.00002 0.00002 0.00000 -1.05257 D35 1.07840 0.00001 0.00003 0.00007 0.00010 1.07850 D36 3.11004 -0.00001 -0.00002 -0.00014 -0.00016 3.10988 D37 3.11947 -0.00001 0.00000 -0.00005 -0.00005 3.11942 D38 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D39 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D40 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D41 3.08731 0.00001 0.00008 0.00005 0.00013 3.08744 D42 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16437 D43 1.02904 0.00002 0.00000 0.00020 0.00019 1.02924 D44 -2.12764 0.00002 0.00004 0.00027 0.00031 -2.12733 D45 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D46 -0.02377 0.00000 0.00005 0.00018 0.00022 -0.02355 D47 -1.00825 -0.00001 -0.00002 -0.00001 -0.00003 -1.00828 D48 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D49 -3.11004 0.00001 0.00002 0.00014 0.00016 -3.10989 D50 -1.07841 -0.00001 -0.00003 -0.00007 -0.00010 -1.07851 D51 1.05256 0.00001 0.00003 -0.00002 0.00001 1.05257 D52 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D53 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03268 D54 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D55 1.16423 0.00000 -0.00003 0.00016 0.00013 1.16437 D56 -3.08732 -0.00001 -0.00008 -0.00004 -0.00012 -3.08744 D57 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D58 2.12764 -0.00002 -0.00004 -0.00027 -0.00031 2.12733 D59 -1.02905 -0.00002 0.00000 -0.00020 -0.00019 -1.02924 D60 0.02377 0.00000 -0.00005 -0.00018 -0.00022 0.02355 D61 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D62 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D63 1.00825 0.00001 0.00002 0.00001 0.00003 1.00828 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -2.10576 0.00000 -0.00006 0.00007 0.00001 -2.10575 D66 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D67 -2.09986 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D68 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.10577 0.00000 0.00006 -0.00007 -0.00001 2.10576 D71 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D72 -2.07755 0.00001 0.00002 0.00014 0.00015 -2.07740 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12612 0.00000 -0.00005 -0.00008 -0.00012 -3.12624 D75 3.12612 0.00000 0.00005 0.00008 0.00013 3.12624 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33386 0.00001 0.00007 -0.00039 -0.00032 -0.33419 D78 1.78090 -0.00004 -0.00004 -0.00071 -0.00075 1.78015 D79 -2.40360 0.00002 0.00021 -0.00030 -0.00009 -2.40369 D80 0.33386 -0.00001 -0.00007 0.00039 0.00033 0.33418 D81 -1.78092 0.00004 0.00004 0.00072 0.00076 -1.78016 D82 2.40360 -0.00002 -0.00021 0.00030 0.00009 2.40369 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001131 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-2.268505D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5546 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.5511 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4281 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5512 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,20) 1.4281 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0941 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5541 -DE/DX = 0.0 ! ! R10 R(3,17) 1.5147 -DE/DX = -0.0001 ! ! R11 R(4,7) 1.0941 -DE/DX = 0.0 ! ! R12 R(4,9) 1.5541 -DE/DX = 0.0 ! ! R13 R(4,15) 1.5147 -DE/DX = -0.0001 ! ! R14 R(9,10) 1.0945 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0949 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5546 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0949 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0945 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3395 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0869 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4123 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 109.5241 -DE/DX = 0.0 ! ! A2 A(2,1,6) 111.9032 -DE/DX = 0.0 ! ! A3 A(2,1,19) 104.9157 -DE/DX = 0.0 ! ! A4 A(4,1,6) 109.4531 -DE/DX = 0.0 ! ! A5 A(4,1,19) 113.898 -DE/DX = 0.0 ! ! A6 A(6,1,19) 107.113 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.5237 -DE/DX = 0.0 ! ! A8 A(1,2,5) 111.9029 -DE/DX = 0.0 ! ! A9 A(1,2,20) 104.9163 -DE/DX = 0.0 ! ! A10 A(3,2,5) 109.4528 -DE/DX = 0.0 ! ! A11 A(3,2,20) 113.8979 -DE/DX = 0.0 ! ! A12 A(5,2,20) 107.1136 -DE/DX = 0.0 ! ! A13 A(2,3,8) 109.9316 -DE/DX = 0.0 ! ! A14 A(2,3,12) 108.8435 -DE/DX = 0.0 ! ! A15 A(2,3,17) 106.3527 -DE/DX = 0.0 ! ! A16 A(8,3,12) 110.7442 -DE/DX = 0.0 ! ! A17 A(8,3,17) 112.7393 -DE/DX = 0.0 ! ! A18 A(12,3,17) 108.0647 -DE/DX = 0.0 ! ! A19 A(1,4,7) 109.9317 -DE/DX = 0.0 ! ! A20 A(1,4,9) 108.8438 -DE/DX = 0.0 ! ! A21 A(1,4,15) 106.3524 -DE/DX = 0.0 ! ! A22 A(7,4,9) 110.7442 -DE/DX = 0.0 ! ! A23 A(7,4,15) 112.7392 -DE/DX = 0.0 ! ! A24 A(9,4,15) 108.0646 -DE/DX = 0.0 ! ! A25 A(4,9,10) 108.9785 -DE/DX = 0.0 ! ! A26 A(4,9,11) 109.0103 -DE/DX = 0.0 ! ! A27 A(4,9,12) 109.4864 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.9571 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.9352 -DE/DX = 0.0 ! ! A30 A(11,9,12) 111.4028 -DE/DX = 0.0 ! ! A31 A(3,12,9) 109.4864 -DE/DX = 0.0 ! ! A32 A(3,12,13) 109.0102 -DE/DX = 0.0 ! ! A33 A(3,12,14) 108.9786 -DE/DX = 0.0 ! ! A34 A(9,12,13) 111.4027 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.9351 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.9572 -DE/DX = 0.0 ! ! A37 A(4,15,16) 121.6973 -DE/DX = 0.0 ! ! A38 A(4,15,17) 114.4097 -DE/DX = 0.0 ! ! A39 A(16,15,17) 123.8869 -DE/DX = 0.0 ! ! A40 A(3,17,15) 114.4097 -DE/DX = 0.0 ! ! A41 A(3,17,18) 121.6975 -DE/DX = 0.0 ! ! A42 A(15,17,18) 123.8867 -DE/DX = 0.0 ! ! A43 A(1,19,21) 109.1058 -DE/DX = 0.0 ! ! A44 A(2,20,21) 109.1054 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3179 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4976 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0668 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4966 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0662 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3623 -DE/DX = 0.0001 ! ! D1 D(4,1,2,3) -0.0005 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -121.561 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) 122.6332 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) 121.5609 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 0.0004 -DE/DX = 0.0 ! ! D6 D(6,1,2,20) -115.8054 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -122.6341 -DE/DX = 0.0 ! ! D8 D(19,1,2,5) 115.8053 -DE/DX = 0.0 ! ! D9 D(19,1,2,20) -0.0005 -DE/DX = 0.0 ! ! D10 D(2,1,4,7) 178.2126 -DE/DX = 0.0 ! ! D11 D(2,1,4,9) -60.3305 -DE/DX = 0.0 ! ! D12 D(2,1,4,15) 55.8756 -DE/DX = 0.0 ! ! D13 D(6,1,4,7) 55.1878 -DE/DX = 0.0 ! ! D14 D(6,1,4,9) 176.6448 -DE/DX = 0.0 ! ! D15 D(6,1,4,15) -67.1492 -DE/DX = 0.0 ! ! D16 D(19,1,4,7) -64.6691 -DE/DX = 0.0 ! ! D17 D(19,1,4,9) 56.7878 -DE/DX = 0.0 ! ! D18 D(19,1,4,15) 172.9939 -DE/DX = 0.0 ! ! D19 D(2,1,19,21) 11.4537 -DE/DX = 0.0 ! ! D20 D(4,1,19,21) -108.303 -DE/DX = 0.0 ! ! D21 D(6,1,19,21) 130.528 -DE/DX = 0.0 ! ! D22 D(1,2,3,8) -178.212 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) 60.3313 -DE/DX = 0.0 ! ! D24 D(1,2,3,17) -55.8749 -DE/DX = 0.0 ! ! D25 D(5,2,3,8) -55.1882 -DE/DX = 0.0 ! ! D26 D(5,2,3,12) -176.6448 -DE/DX = 0.0 ! ! D27 D(5,2,3,17) 67.149 -DE/DX = 0.0 ! ! D28 D(20,2,3,8) 64.6693 -DE/DX = 0.0 ! ! D29 D(20,2,3,12) -56.7874 -DE/DX = 0.0 ! ! D30 D(20,2,3,17) -172.9935 -DE/DX = 0.0 ! ! D31 D(1,2,20,21) -11.4527 -DE/DX = 0.0 ! ! D32 D(3,2,20,21) 108.3038 -DE/DX = 0.0 ! ! D33 D(5,2,20,21) -130.5273 -DE/DX = 0.0 ! ! D34 D(2,3,12,9) -60.3078 -DE/DX = 0.0 ! ! D35 D(2,3,12,13) 61.7878 -DE/DX = 0.0 ! ! D36 D(2,3,12,14) 178.192 -DE/DX = 0.0 ! ! D37 D(8,3,12,9) 178.7327 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) -59.1717 -DE/DX = 0.0 ! ! D39 D(8,3,12,14) 57.2325 -DE/DX = 0.0 ! ! D40 D(17,3,12,9) 54.7943 -DE/DX = 0.0 ! ! D41 D(17,3,12,13) 176.8899 -DE/DX = 0.0 ! ! D42 D(17,3,12,14) -66.7059 -DE/DX = 0.0 ! ! D43 D(2,3,17,15) 58.9599 -DE/DX = 0.0 ! ! D44 D(2,3,17,18) -121.9051 -DE/DX = 0.0 ! ! D45 D(8,3,17,15) 179.5031 -DE/DX = 0.0 ! ! D46 D(8,3,17,18) -1.3619 -DE/DX = 0.0 ! ! D47 D(12,3,17,15) -57.7683 -DE/DX = 0.0 ! ! D48 D(12,3,17,18) 121.3668 -DE/DX = 0.0 ! ! D49 D(1,4,9,10) -178.1924 -DE/DX = 0.0 ! ! D50 D(1,4,9,11) -61.7884 -DE/DX = 0.0 ! ! D51 D(1,4,9,12) 60.3074 -DE/DX = 0.0 ! ! D52 D(7,4,9,10) -57.2326 -DE/DX = 0.0 ! ! D53 D(7,4,9,11) 59.1714 -DE/DX = 0.0 ! ! D54 D(7,4,9,12) -178.7328 -DE/DX = 0.0 ! ! D55 D(15,4,9,10) 66.7057 -DE/DX = 0.0 ! ! D56 D(15,4,9,11) -176.8902 -DE/DX = 0.0 ! ! D57 D(15,4,9,12) -54.7945 -DE/DX = 0.0 ! ! D58 D(1,4,15,16) 121.9051 -DE/DX = 0.0 ! ! D59 D(1,4,15,17) -58.9599 -DE/DX = 0.0 ! ! D60 D(7,4,15,16) 1.362 -DE/DX = 0.0 ! ! D61 D(7,4,15,17) -179.503 -DE/DX = 0.0 ! ! D62 D(9,4,15,16) -121.3666 -DE/DX = 0.0 ! ! D63 D(9,4,15,17) 57.7683 -DE/DX = 0.0 ! ! D64 D(4,9,12,3) 0.0001 -DE/DX = 0.0 ! ! D65 D(4,9,12,13) -120.6512 -DE/DX = 0.0 ! ! D66 D(4,9,12,14) 120.3135 -DE/DX = 0.0 ! ! D67 D(10,9,12,3) -120.3131 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) 119.0355 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 0.0002 -DE/DX = 0.0 ! ! D70 D(11,9,12,3) 120.6517 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) 0.0004 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) -119.0349 -DE/DX = 0.0 ! ! D73 D(4,15,17,3) 0.0 -DE/DX = 0.0 ! ! D74 D(4,15,17,18) -179.1135 -DE/DX = 0.0 ! ! D75 D(16,15,17,3) 179.1134 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0001 -DE/DX = 0.0 ! ! D77 D(1,19,21,20) -19.1289 -DE/DX = 0.0 ! ! D78 D(1,19,21,22) 102.0383 -DE/DX = 0.0 ! ! D79 D(1,19,21,23) -137.7162 -DE/DX = 0.0 ! ! D80 D(2,20,21,19) 19.1286 -DE/DX = 0.0 ! ! D81 D(2,20,21,22) -102.0393 -DE/DX = 0.0 ! ! D82 D(2,20,21,23) 137.7162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433004 0.777218 0.824046 2 6 0 0.432984 -0.777419 0.823866 3 6 0 -0.792010 -1.295701 0.025840 4 6 0 -0.791964 1.295725 0.026134 5 1 0 0.406047 -1.185772 1.838834 6 1 0 0.406083 1.185343 1.839105 7 1 0 -0.816122 2.389295 0.048803 8 1 0 -0.816206 -2.389276 0.048260 9 6 0 -0.694703 0.777480 -1.435739 10 1 0 -1.540996 1.168646 -2.009116 11 1 0 0.214816 1.177059 -1.896012 12 6 0 -0.694729 -0.777129 -1.435915 13 1 0 0.214780 -1.176632 -1.896274 14 1 0 -1.541033 -1.168136 -2.009384 15 6 0 -2.013780 0.669721 0.666073 16 1 0 -2.819402 1.275685 1.072389 17 6 0 -2.013803 -0.669800 0.665921 18 1 0 -2.819447 -1.275826 1.072102 19 8 0 1.690884 1.144862 0.256523 20 8 0 1.690840 -1.144974 0.256252 21 6 0 2.295928 0.000008 -0.307354 22 1 0 2.175927 0.000131 -1.403551 23 1 0 3.364292 -0.000046 -0.058443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554637 0.000000 3 C 2.536688 1.551152 0.000000 4 C 1.551147 2.536691 2.591426 0.000000 5 H 2.209944 1.094367 2.175861 3.298323 0.000000 6 H 1.094366 2.209948 3.298323 2.175859 2.371115 7 H 2.181767 3.491285 3.685147 1.094072 4.180791 8 H 3.491282 2.181771 1.094072 3.685147 2.479612 9 C 2.525539 2.965671 2.538457 1.554062 3.973517 10 H 3.475154 3.963528 3.282535 2.172428 4.913347 11 H 2.757933 3.356385 3.289644 2.173093 4.423643 12 C 2.965670 2.525539 1.554062 2.538457 3.478890 13 H 3.356381 2.757924 2.173091 3.289641 3.740013 14 H 3.963527 3.475156 2.172429 3.282537 4.312796 15 C 2.454234 2.847064 2.401147 1.514674 3.267077 16 H 3.299740 3.854221 3.437675 2.281569 4.129132 17 C 2.847057 2.454241 1.514673 2.401147 2.738179 18 H 3.854213 3.299748 2.281569 3.437675 3.316594 19 O 1.428113 2.366295 3.489172 2.498073 3.096187 20 O 2.366298 1.428105 2.498070 3.489166 2.038854 21 C 2.314003 2.314003 3.365299 3.365289 3.095780 22 H 2.933229 2.933226 3.539913 3.539907 3.879678 23 H 3.158382 3.158376 4.354385 4.354381 3.709019 6 7 8 9 10 6 H 0.000000 7 H 2.479610 0.000000 8 H 4.180791 4.778571 0.000000 9 C 3.478891 2.194665 3.499337 0.000000 10 H 4.312795 2.500091 4.173359 1.094524 0.000000 11 H 3.740021 2.512898 4.190698 1.094870 1.759472 12 C 3.973517 3.499338 2.194664 1.554609 2.197901 13 H 4.423639 4.190694 2.512896 2.204043 2.931862 14 H 4.913348 4.173361 2.500092 2.197900 2.336782 15 C 2.738176 2.184569 3.342655 2.483785 2.762079 16 H 3.316590 2.510177 4.300415 3.324644 3.337881 17 C 3.267073 3.342655 2.184569 2.872563 3.280130 18 H 4.129127 4.300414 2.510178 3.875547 4.135671 19 O 2.038853 2.806571 4.338088 2.947837 3.946990 20 O 3.096192 4.338082 2.806569 3.499926 4.574877 21 C 3.095775 3.939593 3.939609 3.289618 4.357028 22 H 3.879678 4.095094 4.095104 2.974193 3.943051 23 H 3.709021 4.816255 4.816260 4.356252 5.406738 11 12 13 14 15 11 H 0.000000 12 C 2.204044 0.000000 13 H 2.353691 1.094870 0.000000 14 H 2.931859 1.094524 1.759473 0.000000 15 C 3.433411 2.872564 3.865374 3.280134 0.000000 16 H 4.245893 3.875547 4.902354 4.135675 1.086881 17 C 3.865376 2.483786 3.433410 2.762084 1.339522 18 H 4.902356 3.324646 4.245895 3.337888 2.144554 19 O 2.610215 3.499935 3.493244 4.574886 3.757396 20 O 3.493240 2.947826 2.610196 3.946979 4.145514 21 C 2.870594 3.289623 2.870596 4.357033 4.468743 22 H 2.339580 2.974196 2.339582 3.943053 4.720735 23 H 3.831636 4.356252 3.831632 5.406738 5.467830 16 17 18 19 20 16 H 0.000000 17 C 2.144555 0.000000 18 H 2.551511 1.086881 0.000000 19 O 4.585350 4.145517 5.183433 0.000000 20 O 5.183431 3.757393 4.585348 2.289836 0.000000 21 C 5.449554 4.468746 5.449560 1.412348 1.412363 22 H 5.719321 4.720737 5.719325 2.074011 2.074011 23 H 6.414385 5.467831 6.414387 2.051904 2.051909 21 22 23 21 C 0.000000 22 H 1.102746 0.000000 23 H 1.096977 1.794861 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 0.428313 -0.777320 -0.825179 2 6 0 0.428317 0.777317 -0.825183 3 6 0 -0.797428 1.295712 -0.028385 4 6 0 -0.797421 -1.295714 -0.028372 5 1 0 0.402351 1.185551 -1.840225 6 1 0 0.402351 -1.185564 -1.840216 7 1 0 -0.821574 -2.389286 -0.050934 8 1 0 -0.821586 2.389285 -0.050957 9 6 0 -0.701544 -0.777298 1.433532 10 1 0 -1.548388 -1.168383 2.006149 11 1 0 0.207531 -1.176836 1.894717 12 6 0 -0.701546 0.777312 1.433524 13 1 0 0.207531 1.176856 1.894700 14 1 0 -1.548389 1.168399 2.006141 15 6 0 -2.018619 -0.669767 -0.669546 16 1 0 -2.823863 -1.275767 -1.076557 17 6 0 -2.018622 0.669754 -0.669553 18 1 0 -2.823869 1.275744 -1.076572 19 8 0 1.685647 -1.144916 -0.256416 20 8 0 1.685638 1.144921 -0.256416 21 6 0 2.290171 -0.000004 0.307901 22 1 0 2.169127 0.000005 1.403983 23 1 0 3.358772 0.000005 0.060006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114827 1.1809913 1.0821886 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50956 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39496 -0.38605 -0.37601 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26127 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31708 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53862 Alpha virt. eigenvalues -- 0.55205 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76825 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88027 0.89901 0.91604 0.92073 0.93374 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96365 1.02685 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10653 1.11226 1.16007 1.17477 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30467 1.33020 Alpha virt. eigenvalues -- 1.37310 1.39220 1.48519 1.48891 1.53243 Alpha virt. eigenvalues -- 1.58333 1.60902 1.62660 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74331 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83547 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02180 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12499 2.12960 2.18740 2.21056 2.21613 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31060 2.36655 2.37322 Alpha virt. eigenvalues -- 2.39125 2.41231 2.44112 2.46301 2.46841 Alpha virt. eigenvalues -- 2.48833 2.54458 2.57285 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72698 2.77714 Alpha virt. eigenvalues -- 2.82168 2.82567 2.86895 2.89868 2.92681 Alpha virt. eigenvalues -- 2.99070 3.15591 4.01862 4.17455 4.21399 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41458 4.42803 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895978 0.330848 -0.048207 0.347106 -0.036492 0.375352 2 C 0.330848 4.895972 0.347105 -0.048207 0.375352 -0.036491 3 C -0.048207 0.347105 5.070560 0.009578 -0.063392 0.003266 4 C 0.347106 -0.048207 0.009578 5.070554 0.003266 -0.063391 5 H -0.036492 0.375352 -0.063392 0.003266 0.614995 -0.006018 6 H 0.375352 -0.036491 0.003266 -0.063391 -0.006018 0.614991 7 H -0.036974 0.005517 -0.000011 0.370090 -0.000168 -0.004994 8 H 0.005517 -0.036973 0.370090 -0.000011 -0.004994 -0.000168 9 C -0.025784 -0.024579 -0.039854 0.345635 0.000109 0.006120 10 H 0.004510 0.000201 0.001613 -0.030499 0.000008 -0.000159 11 H -0.009892 0.002526 0.001503 -0.033510 -0.000040 0.000255 12 C -0.024580 -0.025784 0.345634 -0.039854 0.006120 0.000109 13 H 0.002526 -0.009893 -0.033510 0.001503 0.000255 -0.000040 14 H 0.000201 0.004510 -0.030499 0.001613 -0.000159 0.000008 15 C -0.033691 -0.017402 -0.051472 0.345811 0.001583 0.002430 16 H 0.002220 0.000008 0.005506 -0.041981 0.000010 0.000333 17 C -0.017402 -0.033691 0.345811 -0.051472 0.002430 0.001583 18 H 0.000008 0.002220 -0.041980 0.005506 0.000333 0.000010 19 O 0.227056 -0.032043 -0.001098 -0.045170 0.002697 -0.042460 20 O -0.032043 0.227057 -0.045172 -0.001098 -0.042460 0.002697 21 C -0.057775 -0.057774 0.001074 0.001074 0.005695 0.005695 22 H 0.002008 0.002008 0.002677 0.002677 -0.000609 -0.000609 23 H 0.002833 0.002833 -0.000425 -0.000425 0.000247 0.000247 7 8 9 10 11 12 1 C -0.036974 0.005517 -0.025784 0.004510 -0.009892 -0.024580 2 C 0.005517 -0.036973 -0.024579 0.000201 0.002526 -0.025784 3 C -0.000011 0.370090 -0.039854 0.001613 0.001503 0.345634 4 C 0.370090 -0.000011 0.345635 -0.030499 -0.033510 -0.039854 5 H -0.000168 -0.004994 0.000109 0.000008 -0.000040 0.006120 6 H -0.004994 -0.000168 0.006120 -0.000159 0.000255 0.000109 7 H 0.610100 0.000000 -0.040577 -0.002393 -0.001201 0.005162 8 H 0.000000 0.610100 0.005162 -0.000145 -0.000134 -0.040577 9 C -0.040577 0.005162 5.086304 0.368588 0.362106 0.357690 10 H -0.002393 -0.000145 0.368588 0.591208 -0.035696 -0.030335 11 H -0.001201 -0.000134 0.362106 -0.035696 0.587270 -0.032811 12 C 0.005162 -0.040577 0.357690 -0.030335 -0.032811 5.086304 13 H -0.000134 -0.001201 -0.032811 0.004162 -0.009997 0.362106 14 H -0.000145 -0.002393 -0.030335 -0.010651 0.004162 0.368588 15 C -0.035311 0.006776 -0.025715 -0.004799 0.005133 -0.033368 16 H -0.005881 -0.000131 0.003483 0.000493 -0.000181 -0.000176 17 C 0.006776 -0.035311 -0.033368 0.002125 0.000880 -0.025715 18 H -0.000131 -0.005881 -0.000176 -0.000003 0.000019 0.003483 19 O 0.000839 -0.000074 -0.001631 0.000158 0.009459 0.000883 20 O -0.000074 0.000839 0.000883 -0.000019 -0.000389 -0.001632 21 C -0.000360 -0.000360 0.000600 0.000015 -0.000480 0.000600 22 H 0.000073 0.000073 -0.001135 0.000022 0.000191 -0.001135 23 H -0.000002 -0.000002 0.000148 -0.000002 0.000119 0.000148 13 14 15 16 17 18 1 C 0.002526 0.000201 -0.033691 0.002220 -0.017402 0.000008 2 C -0.009893 0.004510 -0.017402 0.000008 -0.033691 0.002220 3 C -0.033510 -0.030499 -0.051472 0.005506 0.345811 -0.041980 4 C 0.001503 0.001613 0.345811 -0.041981 -0.051472 0.005506 5 H 0.000255 -0.000159 0.001583 0.000010 0.002430 0.000333 6 H -0.000040 0.000008 0.002430 0.000333 0.001583 0.000010 7 H -0.000134 -0.000145 -0.035311 -0.005881 0.006776 -0.000131 8 H -0.001201 -0.002393 0.006776 -0.000131 -0.035311 -0.005881 9 C -0.032811 -0.030335 -0.025715 0.003483 -0.033368 -0.000176 10 H 0.004162 -0.010651 -0.004799 0.000493 0.002125 -0.000003 11 H -0.009997 0.004162 0.005133 -0.000181 0.000880 0.000019 12 C 0.362106 0.368588 -0.033368 -0.000176 -0.025715 0.003483 13 H 0.587269 -0.035696 0.000880 0.000019 0.005133 -0.000181 14 H -0.035696 0.591208 0.002125 -0.000003 -0.004799 0.000493 15 C 0.000880 0.002125 4.978404 0.366283 0.654520 -0.047069 16 H 0.000019 -0.000003 0.366283 0.592958 -0.047069 -0.006582 17 C 0.005133 -0.004799 0.654520 -0.047069 4.978401 0.366283 18 H -0.000181 0.000493 -0.047069 -0.006582 0.366283 0.592958 19 O -0.000389 -0.000019 0.002474 -0.000051 0.000846 0.000003 20 O 0.009459 0.000158 0.000846 0.000003 0.002474 -0.000051 21 C -0.000480 0.000015 -0.000127 0.000001 -0.000127 0.000001 22 H 0.000191 0.000022 -0.000110 0.000000 -0.000110 0.000000 23 H 0.000119 -0.000002 0.000015 0.000000 0.000015 0.000000 19 20 21 22 23 1 C 0.227056 -0.032043 -0.057775 0.002008 0.002833 2 C -0.032043 0.227057 -0.057774 0.002008 0.002833 3 C -0.001098 -0.045172 0.001074 0.002677 -0.000425 4 C -0.045170 -0.001098 0.001074 0.002677 -0.000425 5 H 0.002697 -0.042460 0.005695 -0.000609 0.000247 6 H -0.042460 0.002697 0.005695 -0.000609 0.000247 7 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 8 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 9 C -0.001631 0.000883 0.000600 -0.001135 0.000148 10 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 11 H 0.009459 -0.000389 -0.000480 0.000191 0.000119 12 C 0.000883 -0.001632 0.000600 -0.001135 0.000148 13 H -0.000389 0.009459 -0.000480 0.000191 0.000119 14 H -0.000019 0.000158 0.000015 0.000022 -0.000002 15 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 16 H -0.000051 0.000003 0.000001 0.000000 0.000000 17 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 18 H 0.000003 -0.000051 0.000001 0.000000 0.000000 19 O 8.257461 -0.048517 0.264213 -0.053413 -0.033593 20 O -0.048517 8.257470 0.264207 -0.053414 -0.033592 21 C 0.264213 0.264207 4.641991 0.352781 0.373227 22 H -0.053413 -0.053414 0.352781 0.701811 -0.073473 23 H -0.033593 -0.033592 0.373227 -0.073473 0.617842 Mulliken charges: 1 1 C 0.126677 2 C 0.126681 3 C -0.148795 4 C -0.148794 5 H 0.141230 6 H 0.141232 7 H 0.129801 8 H 0.129801 9 C -0.280862 10 H 0.141598 11 H 0.150709 12 C -0.280862 13 H 0.150710 14 H 0.141598 15 C -0.118215 16 H 0.130736 17 C -0.118213 18 H 0.130736 19 O -0.507628 20 O -0.507632 21 C 0.206296 22 H 0.119473 23 H 0.143723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267909 2 C 0.267910 3 C -0.018994 4 C -0.018992 9 C 0.011445 12 C 0.011446 15 C 0.012521 17 C 0.012523 19 O -0.507628 20 O -0.507632 21 C 0.469493 Electronic spatial extent (au): = 1323.8285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3961 Y= 0.0000 Z= 0.1074 Tot= 1.4002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4609 YY= -66.6801 ZZ= -63.5025 XY= 0.0000 XZ= 2.2510 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4203 YY= -1.7989 ZZ= 1.3787 XY= 0.0000 XZ= 2.2510 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0207 YYY= -0.0002 ZZZ= -2.8524 XYY= -8.7965 XXY= 0.0000 XXZ= 1.5975 XZZ= 5.9698 YZZ= 0.0000 YYZ= -2.2181 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6748 YYYY= -446.1363 ZZZZ= -383.2222 XXXY= 0.0001 XXXZ= 18.3532 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -7.7486 ZZZY= 0.0000 XXYY= -234.1593 XXZZ= -209.6003 YYZZ= -135.8007 XXYZ= 0.0000 YYXZ= 4.0970 ZZXY= -0.0001 N-N= 6.768654884977D+02 E-N=-2.518923138905D+03 KE= 4.960157402868D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C9H12O2|WQT14|21-F eb-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.4330036558,0.7772179924,0.82404 58746|C,0.4329843087,-0.7774191122,0.823865817|C,-0.7920097705,-1.2957 012434,0.0258404392|C,-0.791963787,1.2957248415,0.0261344418|H,0.40604 65232,-1.1857724423,1.8388341358|H,0.4060825489,1.1853428896,1.8391054 925|H,-0.8161217785,2.3892951588,0.0488029907|H,-0.8162061084,-2.38927 59362,0.0482601422|C,-0.6947032337,0.7774802732,-1.4357387283|H,-1.540 9964693,1.1686460074,-2.0091155551|H,0.2148158675,1.1770589153,-1.8960 122815|C,-0.6947289996,-0.7771290386,-1.4359148984|H,0.2147799507,-1.1 766322401,-1.8962735566|H,-1.5410328578,-1.1681355833,-2.0093841259|C, -2.0137804791,0.6697211699,0.6660725009|H,-2.8194022266,1.2756847346,1 .0723887611|C,-2.0138034985,-0.6698003238,0.6659208355|H,-2.8194467747 ,-1.2758260053,1.0721016752|O,1.6908839094,1.1448620089,0.2565227988|O ,1.6908401064,-1.1449742936,0.2562520063|C,2.2959278283,0.000008154,-0 .307354139|H,2.1759267045,0.000130535,-1.4035509694|H,3.3642915803,-0. 0000464618,-0.0584426576||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5 8488|RMSD=8.096e-009|RMSF=5.766e-005|Dipole=-0.5492215,0.0000293,-0.04 2777|Quadrupole=0.3156492,-1.3374714,1.0218222,0.0001867,-1.6742246,-0 .0002453|PG=C01 [X(C9H12O2)]||@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 9 minutes 2.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 15:20:46 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\ExoTS\optmin_exoproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4330036558,0.7772179924,0.8240458746 C,0,0.4329843087,-0.7774191122,0.823865817 C,0,-0.7920097705,-1.2957012434,0.0258404392 C,0,-0.791963787,1.2957248415,0.0261344418 H,0,0.4060465232,-1.1857724423,1.8388341358 H,0,0.4060825489,1.1853428896,1.8391054925 H,0,-0.8161217785,2.3892951588,0.0488029907 H,0,-0.8162061084,-2.3892759362,0.0482601422 C,0,-0.6947032337,0.7774802732,-1.4357387283 H,0,-1.5409964693,1.1686460074,-2.0091155551 H,0,0.2148158675,1.1770589153,-1.8960122815 C,0,-0.6947289996,-0.7771290386,-1.4359148984 H,0,0.2147799507,-1.1766322401,-1.8962735566 H,0,-1.5410328578,-1.1681355833,-2.0093841259 C,0,-2.0137804791,0.6697211699,0.6660725009 H,0,-2.8194022266,1.2756847346,1.0723887611 C,0,-2.0138034985,-0.6698003238,0.6659208355 H,0,-2.8194467747,-1.2758260053,1.0721016752 O,0,1.6908839094,1.1448620089,0.2565227988 O,0,1.6908401064,-1.1449742936,0.2562520063 C,0,2.2959278283,0.000008154,-0.307354139 H,0,2.1759267045,0.000130535,-1.4035509694 H,0,3.3642915803,-0.0000464618,-0.0584426576 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5546 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5511 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4281 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5512 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0944 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.4281 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0941 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5541 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.5147 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.5541 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.5147 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5546 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0869 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3395 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0869 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4123 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.5241 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.9032 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 104.9157 calculate D2E/DX2 analytically ! ! A4 A(4,1,6) 109.4531 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 113.898 calculate D2E/DX2 analytically ! ! A6 A(6,1,19) 107.113 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.5237 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 111.9029 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 104.9163 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 109.4528 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 113.8979 calculate D2E/DX2 analytically ! ! A12 A(5,2,20) 107.1136 calculate D2E/DX2 analytically ! ! A13 A(2,3,8) 109.9316 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 108.8435 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 106.3527 calculate D2E/DX2 analytically ! ! A16 A(8,3,12) 110.7442 calculate D2E/DX2 analytically ! ! A17 A(8,3,17) 112.7393 calculate D2E/DX2 analytically ! ! A18 A(12,3,17) 108.0647 calculate D2E/DX2 analytically ! ! A19 A(1,4,7) 109.9317 calculate D2E/DX2 analytically ! ! A20 A(1,4,9) 108.8438 calculate D2E/DX2 analytically ! ! A21 A(1,4,15) 106.3524 calculate D2E/DX2 analytically ! ! A22 A(7,4,9) 110.7442 calculate D2E/DX2 analytically ! ! A23 A(7,4,15) 112.7392 calculate D2E/DX2 analytically ! ! A24 A(9,4,15) 108.0646 calculate D2E/DX2 analytically ! ! A25 A(4,9,10) 108.9785 calculate D2E/DX2 analytically ! ! A26 A(4,9,11) 109.0103 calculate D2E/DX2 analytically ! ! A27 A(4,9,12) 109.4864 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.9571 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 110.9352 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 111.4028 calculate D2E/DX2 analytically ! ! A31 A(3,12,9) 109.4864 calculate D2E/DX2 analytically ! ! A32 A(3,12,13) 109.0102 calculate D2E/DX2 analytically ! ! A33 A(3,12,14) 108.9786 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 111.4027 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 110.9351 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 106.9572 calculate D2E/DX2 analytically ! ! A37 A(4,15,16) 121.6973 calculate D2E/DX2 analytically ! ! A38 A(4,15,17) 114.4097 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 123.8869 calculate D2E/DX2 analytically ! ! A40 A(3,17,15) 114.4097 calculate D2E/DX2 analytically ! ! A41 A(3,17,18) 121.6975 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 123.8867 calculate D2E/DX2 analytically ! ! A43 A(1,19,21) 109.1058 calculate D2E/DX2 analytically ! ! A44 A(2,20,21) 109.1054 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3179 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4976 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0668 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4966 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0662 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3623 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0005 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) -121.561 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,20) 122.6332 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,3) 121.5609 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 0.0004 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,20) -115.8054 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -122.6341 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,5) 115.8053 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,20) -0.0005 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,7) 178.2126 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,9) -60.3305 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,15) 55.8756 calculate D2E/DX2 analytically ! ! D13 D(6,1,4,7) 55.1878 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,9) 176.6448 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,15) -67.1492 calculate D2E/DX2 analytically ! ! D16 D(19,1,4,7) -64.6691 calculate D2E/DX2 analytically ! ! D17 D(19,1,4,9) 56.7878 calculate D2E/DX2 analytically ! ! D18 D(19,1,4,15) 172.9939 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,21) 11.4537 calculate D2E/DX2 analytically ! ! D20 D(4,1,19,21) -108.303 calculate D2E/DX2 analytically ! ! D21 D(6,1,19,21) 130.528 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,8) -178.212 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,12) 60.3313 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,17) -55.8749 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,8) -55.1882 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,12) -176.6448 calculate D2E/DX2 analytically ! ! D27 D(5,2,3,17) 67.149 calculate D2E/DX2 analytically ! ! D28 D(20,2,3,8) 64.6693 calculate D2E/DX2 analytically ! ! D29 D(20,2,3,12) -56.7874 calculate D2E/DX2 analytically ! ! D30 D(20,2,3,17) -172.9935 calculate D2E/DX2 analytically ! ! D31 D(1,2,20,21) -11.4527 calculate D2E/DX2 analytically ! ! D32 D(3,2,20,21) 108.3038 calculate D2E/DX2 analytically ! ! D33 D(5,2,20,21) -130.5273 calculate D2E/DX2 analytically ! ! D34 D(2,3,12,9) -60.3078 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,13) 61.7878 calculate D2E/DX2 analytically ! ! D36 D(2,3,12,14) 178.192 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,9) 178.7327 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) -59.1717 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,14) 57.2325 calculate D2E/DX2 analytically ! ! D40 D(17,3,12,9) 54.7943 calculate D2E/DX2 analytically ! ! D41 D(17,3,12,13) 176.8899 calculate D2E/DX2 analytically ! ! D42 D(17,3,12,14) -66.7059 calculate D2E/DX2 analytically ! ! D43 D(2,3,17,15) 58.9599 calculate D2E/DX2 analytically ! ! D44 D(2,3,17,18) -121.9051 calculate D2E/DX2 analytically ! ! D45 D(8,3,17,15) 179.5031 calculate D2E/DX2 analytically ! ! D46 D(8,3,17,18) -1.3619 calculate D2E/DX2 analytically ! ! D47 D(12,3,17,15) -57.7683 calculate D2E/DX2 analytically ! ! D48 D(12,3,17,18) 121.3668 calculate D2E/DX2 analytically ! ! D49 D(1,4,9,10) -178.1924 calculate D2E/DX2 analytically ! ! D50 D(1,4,9,11) -61.7884 calculate D2E/DX2 analytically ! ! D51 D(1,4,9,12) 60.3074 calculate D2E/DX2 analytically ! ! D52 D(7,4,9,10) -57.2326 calculate D2E/DX2 analytically ! ! D53 D(7,4,9,11) 59.1714 calculate D2E/DX2 analytically ! ! D54 D(7,4,9,12) -178.7328 calculate D2E/DX2 analytically ! ! D55 D(15,4,9,10) 66.7057 calculate D2E/DX2 analytically ! ! D56 D(15,4,9,11) -176.8902 calculate D2E/DX2 analytically ! ! D57 D(15,4,9,12) -54.7945 calculate D2E/DX2 analytically ! ! D58 D(1,4,15,16) 121.9051 calculate D2E/DX2 analytically ! ! D59 D(1,4,15,17) -58.9599 calculate D2E/DX2 analytically ! ! D60 D(7,4,15,16) 1.362 calculate D2E/DX2 analytically ! ! D61 D(7,4,15,17) -179.503 calculate D2E/DX2 analytically ! ! D62 D(9,4,15,16) -121.3666 calculate D2E/DX2 analytically ! ! D63 D(9,4,15,17) 57.7683 calculate D2E/DX2 analytically ! ! D64 D(4,9,12,3) 0.0001 calculate D2E/DX2 analytically ! ! D65 D(4,9,12,13) -120.6512 calculate D2E/DX2 analytically ! ! D66 D(4,9,12,14) 120.3135 calculate D2E/DX2 analytically ! ! D67 D(10,9,12,3) -120.3131 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) 119.0355 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 0.0002 calculate D2E/DX2 analytically ! ! D70 D(11,9,12,3) 120.6517 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) 0.0004 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) -119.0349 calculate D2E/DX2 analytically ! ! D73 D(4,15,17,3) 0.0 calculate D2E/DX2 analytically ! ! D74 D(4,15,17,18) -179.1135 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,3) 179.1134 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(1,19,21,20) -19.1289 calculate D2E/DX2 analytically ! ! D78 D(1,19,21,22) 102.0383 calculate D2E/DX2 analytically ! ! D79 D(1,19,21,23) -137.7162 calculate D2E/DX2 analytically ! ! D80 D(2,20,21,19) 19.1286 calculate D2E/DX2 analytically ! ! D81 D(2,20,21,22) -102.0393 calculate D2E/DX2 analytically ! ! D82 D(2,20,21,23) 137.7162 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433004 0.777218 0.824046 2 6 0 0.432984 -0.777419 0.823866 3 6 0 -0.792010 -1.295701 0.025840 4 6 0 -0.791964 1.295725 0.026134 5 1 0 0.406047 -1.185772 1.838834 6 1 0 0.406083 1.185343 1.839105 7 1 0 -0.816122 2.389295 0.048803 8 1 0 -0.816206 -2.389276 0.048260 9 6 0 -0.694703 0.777480 -1.435739 10 1 0 -1.540996 1.168646 -2.009116 11 1 0 0.214816 1.177059 -1.896012 12 6 0 -0.694729 -0.777129 -1.435915 13 1 0 0.214780 -1.176632 -1.896274 14 1 0 -1.541033 -1.168136 -2.009384 15 6 0 -2.013780 0.669721 0.666073 16 1 0 -2.819402 1.275685 1.072389 17 6 0 -2.013803 -0.669800 0.665921 18 1 0 -2.819447 -1.275826 1.072102 19 8 0 1.690884 1.144862 0.256523 20 8 0 1.690840 -1.144974 0.256252 21 6 0 2.295928 0.000008 -0.307354 22 1 0 2.175927 0.000131 -1.403551 23 1 0 3.364292 -0.000046 -0.058443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554637 0.000000 3 C 2.536688 1.551152 0.000000 4 C 1.551147 2.536691 2.591426 0.000000 5 H 2.209944 1.094367 2.175861 3.298323 0.000000 6 H 1.094366 2.209948 3.298323 2.175859 2.371115 7 H 2.181767 3.491285 3.685147 1.094072 4.180791 8 H 3.491282 2.181771 1.094072 3.685147 2.479612 9 C 2.525539 2.965671 2.538457 1.554062 3.973517 10 H 3.475154 3.963528 3.282535 2.172428 4.913347 11 H 2.757933 3.356385 3.289644 2.173093 4.423643 12 C 2.965670 2.525539 1.554062 2.538457 3.478890 13 H 3.356381 2.757924 2.173091 3.289641 3.740013 14 H 3.963527 3.475156 2.172429 3.282537 4.312796 15 C 2.454234 2.847064 2.401147 1.514674 3.267077 16 H 3.299740 3.854221 3.437675 2.281569 4.129132 17 C 2.847057 2.454241 1.514673 2.401147 2.738179 18 H 3.854213 3.299748 2.281569 3.437675 3.316594 19 O 1.428113 2.366295 3.489172 2.498073 3.096187 20 O 2.366298 1.428105 2.498070 3.489166 2.038854 21 C 2.314003 2.314003 3.365299 3.365289 3.095780 22 H 2.933229 2.933226 3.539913 3.539907 3.879678 23 H 3.158382 3.158376 4.354385 4.354381 3.709019 6 7 8 9 10 6 H 0.000000 7 H 2.479610 0.000000 8 H 4.180791 4.778571 0.000000 9 C 3.478891 2.194665 3.499337 0.000000 10 H 4.312795 2.500091 4.173359 1.094524 0.000000 11 H 3.740021 2.512898 4.190698 1.094870 1.759472 12 C 3.973517 3.499338 2.194664 1.554609 2.197901 13 H 4.423639 4.190694 2.512896 2.204043 2.931862 14 H 4.913348 4.173361 2.500092 2.197900 2.336782 15 C 2.738176 2.184569 3.342655 2.483785 2.762079 16 H 3.316590 2.510177 4.300415 3.324644 3.337881 17 C 3.267073 3.342655 2.184569 2.872563 3.280130 18 H 4.129127 4.300414 2.510178 3.875547 4.135671 19 O 2.038853 2.806571 4.338088 2.947837 3.946990 20 O 3.096192 4.338082 2.806569 3.499926 4.574877 21 C 3.095775 3.939593 3.939609 3.289618 4.357028 22 H 3.879678 4.095094 4.095104 2.974193 3.943051 23 H 3.709021 4.816255 4.816260 4.356252 5.406738 11 12 13 14 15 11 H 0.000000 12 C 2.204044 0.000000 13 H 2.353691 1.094870 0.000000 14 H 2.931859 1.094524 1.759473 0.000000 15 C 3.433411 2.872564 3.865374 3.280134 0.000000 16 H 4.245893 3.875547 4.902354 4.135675 1.086881 17 C 3.865376 2.483786 3.433410 2.762084 1.339522 18 H 4.902356 3.324646 4.245895 3.337888 2.144554 19 O 2.610215 3.499935 3.493244 4.574886 3.757396 20 O 3.493240 2.947826 2.610196 3.946979 4.145514 21 C 2.870594 3.289623 2.870596 4.357033 4.468743 22 H 2.339580 2.974196 2.339582 3.943053 4.720735 23 H 3.831636 4.356252 3.831632 5.406738 5.467830 16 17 18 19 20 16 H 0.000000 17 C 2.144555 0.000000 18 H 2.551511 1.086881 0.000000 19 O 4.585350 4.145517 5.183433 0.000000 20 O 5.183431 3.757393 4.585348 2.289836 0.000000 21 C 5.449554 4.468746 5.449560 1.412348 1.412363 22 H 5.719321 4.720737 5.719325 2.074011 2.074011 23 H 6.414385 5.467831 6.414387 2.051904 2.051909 21 22 23 21 C 0.000000 22 H 1.102746 0.000000 23 H 1.096977 1.794861 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 0.428313 -0.777320 -0.825179 2 6 0 0.428317 0.777317 -0.825183 3 6 0 -0.797428 1.295712 -0.028385 4 6 0 -0.797421 -1.295714 -0.028372 5 1 0 0.402351 1.185551 -1.840225 6 1 0 0.402351 -1.185564 -1.840216 7 1 0 -0.821574 -2.389286 -0.050934 8 1 0 -0.821586 2.389285 -0.050957 9 6 0 -0.701544 -0.777298 1.433532 10 1 0 -1.548388 -1.168383 2.006149 11 1 0 0.207531 -1.176836 1.894717 12 6 0 -0.701546 0.777312 1.433524 13 1 0 0.207531 1.176856 1.894700 14 1 0 -1.548389 1.168399 2.006141 15 6 0 -2.018619 -0.669767 -0.669546 16 1 0 -2.823863 -1.275767 -1.076557 17 6 0 -2.018622 0.669754 -0.669553 18 1 0 -2.823869 1.275744 -1.076572 19 8 0 1.685647 -1.144916 -0.256416 20 8 0 1.685638 1.144921 -0.256416 21 6 0 2.290171 -0.000004 0.307901 22 1 0 2.169127 0.000005 1.403983 23 1 0 3.358772 0.000005 0.060006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114827 1.1809913 1.0821886 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 676.8654884977 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 2\ExoTS\optmin_exoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584880009 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to 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= 7.58D+01 3.96D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-13 5.80D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.52D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50956 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39496 -0.38605 -0.37601 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26127 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31708 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53862 Alpha virt. eigenvalues -- 0.55205 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76825 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88027 0.89901 0.91604 0.92073 0.93374 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96365 1.02685 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10653 1.11226 1.16007 1.17477 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30467 1.33020 Alpha virt. eigenvalues -- 1.37310 1.39220 1.48519 1.48891 1.53243 Alpha virt. eigenvalues -- 1.58333 1.60902 1.62660 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74331 1.76614 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83547 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02180 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12499 2.12960 2.18740 2.21056 2.21613 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31060 2.36655 2.37322 Alpha virt. eigenvalues -- 2.39125 2.41231 2.44112 2.46301 2.46841 Alpha virt. eigenvalues -- 2.48833 2.54458 2.57285 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72698 2.77714 Alpha virt. eigenvalues -- 2.82168 2.82567 2.86895 2.89868 2.92681 Alpha virt. eigenvalues -- 2.99070 3.15591 4.01862 4.17455 4.21399 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41458 4.42803 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895978 0.330848 -0.048207 0.347106 -0.036492 0.375352 2 C 0.330848 4.895971 0.347105 -0.048207 0.375352 -0.036491 3 C -0.048207 0.347105 5.070561 0.009578 -0.063392 0.003266 4 C 0.347106 -0.048207 0.009578 5.070554 0.003266 -0.063391 5 H -0.036492 0.375352 -0.063392 0.003266 0.614995 -0.006018 6 H 0.375352 -0.036491 0.003266 -0.063391 -0.006018 0.614991 7 H -0.036974 0.005517 -0.000011 0.370090 -0.000168 -0.004994 8 H 0.005517 -0.036973 0.370090 -0.000011 -0.004994 -0.000168 9 C -0.025784 -0.024579 -0.039854 0.345635 0.000109 0.006120 10 H 0.004510 0.000201 0.001613 -0.030499 0.000008 -0.000159 11 H -0.009892 0.002526 0.001503 -0.033510 -0.000040 0.000255 12 C -0.024580 -0.025784 0.345634 -0.039854 0.006120 0.000109 13 H 0.002526 -0.009893 -0.033510 0.001503 0.000255 -0.000040 14 H 0.000201 0.004510 -0.030499 0.001613 -0.000159 0.000008 15 C -0.033691 -0.017402 -0.051472 0.345811 0.001583 0.002430 16 H 0.002220 0.000008 0.005506 -0.041981 0.000010 0.000333 17 C -0.017402 -0.033691 0.345811 -0.051472 0.002430 0.001583 18 H 0.000008 0.002220 -0.041980 0.005506 0.000333 0.000010 19 O 0.227056 -0.032043 -0.001098 -0.045170 0.002697 -0.042460 20 O -0.032043 0.227057 -0.045172 -0.001098 -0.042460 0.002697 21 C -0.057775 -0.057774 0.001074 0.001074 0.005695 0.005695 22 H 0.002008 0.002008 0.002677 0.002677 -0.000609 -0.000609 23 H 0.002833 0.002833 -0.000425 -0.000425 0.000247 0.000247 7 8 9 10 11 12 1 C -0.036974 0.005517 -0.025784 0.004510 -0.009892 -0.024580 2 C 0.005517 -0.036973 -0.024579 0.000201 0.002526 -0.025784 3 C -0.000011 0.370090 -0.039854 0.001613 0.001503 0.345634 4 C 0.370090 -0.000011 0.345635 -0.030499 -0.033510 -0.039854 5 H -0.000168 -0.004994 0.000109 0.000008 -0.000040 0.006120 6 H -0.004994 -0.000168 0.006120 -0.000159 0.000255 0.000109 7 H 0.610100 0.000000 -0.040577 -0.002393 -0.001201 0.005162 8 H 0.000000 0.610100 0.005162 -0.000145 -0.000134 -0.040577 9 C -0.040577 0.005162 5.086304 0.368588 0.362106 0.357690 10 H -0.002393 -0.000145 0.368588 0.591208 -0.035696 -0.030335 11 H -0.001201 -0.000134 0.362106 -0.035696 0.587270 -0.032811 12 C 0.005162 -0.040577 0.357690 -0.030335 -0.032811 5.086304 13 H -0.000134 -0.001201 -0.032811 0.004162 -0.009997 0.362106 14 H -0.000145 -0.002393 -0.030335 -0.010651 0.004162 0.368588 15 C -0.035311 0.006776 -0.025715 -0.004799 0.005133 -0.033368 16 H -0.005881 -0.000131 0.003483 0.000493 -0.000181 -0.000176 17 C 0.006776 -0.035311 -0.033368 0.002125 0.000880 -0.025715 18 H -0.000131 -0.005881 -0.000176 -0.000003 0.000019 0.003483 19 O 0.000839 -0.000074 -0.001631 0.000158 0.009459 0.000883 20 O -0.000074 0.000839 0.000883 -0.000019 -0.000389 -0.001632 21 C -0.000360 -0.000360 0.000600 0.000015 -0.000480 0.000600 22 H 0.000073 0.000073 -0.001135 0.000022 0.000191 -0.001135 23 H -0.000002 -0.000002 0.000148 -0.000002 0.000119 0.000148 13 14 15 16 17 18 1 C 0.002526 0.000201 -0.033691 0.002220 -0.017402 0.000008 2 C -0.009893 0.004510 -0.017402 0.000008 -0.033691 0.002220 3 C -0.033510 -0.030499 -0.051472 0.005506 0.345811 -0.041980 4 C 0.001503 0.001613 0.345811 -0.041981 -0.051472 0.005506 5 H 0.000255 -0.000159 0.001583 0.000010 0.002430 0.000333 6 H -0.000040 0.000008 0.002430 0.000333 0.001583 0.000010 7 H -0.000134 -0.000145 -0.035311 -0.005881 0.006776 -0.000131 8 H -0.001201 -0.002393 0.006776 -0.000131 -0.035311 -0.005881 9 C -0.032811 -0.030335 -0.025715 0.003483 -0.033368 -0.000176 10 H 0.004162 -0.010651 -0.004799 0.000493 0.002125 -0.000003 11 H -0.009997 0.004162 0.005133 -0.000181 0.000880 0.000019 12 C 0.362106 0.368588 -0.033368 -0.000176 -0.025715 0.003483 13 H 0.587269 -0.035696 0.000880 0.000019 0.005133 -0.000181 14 H -0.035696 0.591208 0.002125 -0.000003 -0.004799 0.000493 15 C 0.000880 0.002125 4.978404 0.366283 0.654520 -0.047069 16 H 0.000019 -0.000003 0.366283 0.592958 -0.047069 -0.006582 17 C 0.005133 -0.004799 0.654520 -0.047069 4.978401 0.366283 18 H -0.000181 0.000493 -0.047069 -0.006582 0.366283 0.592958 19 O -0.000389 -0.000019 0.002474 -0.000051 0.000846 0.000003 20 O 0.009459 0.000158 0.000846 0.000003 0.002474 -0.000051 21 C -0.000480 0.000015 -0.000127 0.000001 -0.000127 0.000001 22 H 0.000191 0.000022 -0.000110 0.000000 -0.000110 0.000000 23 H 0.000119 -0.000002 0.000015 0.000000 0.000015 0.000000 19 20 21 22 23 1 C 0.227056 -0.032043 -0.057775 0.002008 0.002833 2 C -0.032043 0.227057 -0.057774 0.002008 0.002833 3 C -0.001098 -0.045172 0.001074 0.002677 -0.000425 4 C -0.045170 -0.001098 0.001074 0.002677 -0.000425 5 H 0.002697 -0.042460 0.005695 -0.000609 0.000247 6 H -0.042460 0.002697 0.005695 -0.000609 0.000247 7 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 8 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 9 C -0.001631 0.000883 0.000600 -0.001135 0.000148 10 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 11 H 0.009459 -0.000389 -0.000480 0.000191 0.000119 12 C 0.000883 -0.001632 0.000600 -0.001135 0.000148 13 H -0.000389 0.009459 -0.000480 0.000191 0.000119 14 H -0.000019 0.000158 0.000015 0.000022 -0.000002 15 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 16 H -0.000051 0.000003 0.000001 0.000000 0.000000 17 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 18 H 0.000003 -0.000051 0.000001 0.000000 0.000000 19 O 8.257461 -0.048517 0.264213 -0.053413 -0.033593 20 O -0.048517 8.257470 0.264207 -0.053414 -0.033592 21 C 0.264213 0.264207 4.641990 0.352781 0.373227 22 H -0.053413 -0.053414 0.352781 0.701811 -0.073473 23 H -0.033593 -0.033592 0.373227 -0.073473 0.617842 Mulliken charges: 1 1 C 0.126677 2 C 0.126681 3 C -0.148796 4 C -0.148794 5 H 0.141230 6 H 0.141232 7 H 0.129801 8 H 0.129801 9 C -0.280863 10 H 0.141598 11 H 0.150709 12 C -0.280862 13 H 0.150710 14 H 0.141598 15 C -0.118215 16 H 0.130736 17 C -0.118213 18 H 0.130736 19 O -0.507628 20 O -0.507632 21 C 0.206297 22 H 0.119473 23 H 0.143723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267909 2 C 0.267911 3 C -0.018995 4 C -0.018993 9 C 0.011445 12 C 0.011446 15 C 0.012521 17 C 0.012523 19 O -0.507628 20 O -0.507632 21 C 0.469493 APT charges: 1 1 C 0.439885 2 C 0.439884 3 C 0.045595 4 C 0.045595 5 H -0.066536 6 H -0.066533 7 H -0.046241 8 H -0.046242 9 C 0.072401 10 H -0.039032 11 H -0.023020 12 C 0.072400 13 H -0.023019 14 H -0.039032 15 C -0.029109 16 H 0.006840 17 C -0.029107 18 H 0.006840 19 O -0.690626 20 O -0.690619 21 C 0.841329 22 H -0.105716 23 H -0.075937 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.373352 2 C 0.373348 3 C -0.000647 4 C -0.000646 9 C 0.010349 12 C 0.010350 15 C -0.022269 17 C -0.022267 19 O -0.690626 20 O -0.690619 21 C 0.659677 Electronic spatial extent (au): = 1323.8285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3961 Y= 0.0000 Z= 0.1074 Tot= 1.4002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4609 YY= -66.6801 ZZ= -63.5025 XY= 0.0000 XZ= 2.2510 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4203 YY= -1.7989 ZZ= 1.3787 XY= 0.0000 XZ= 2.2510 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0207 YYY= -0.0002 ZZZ= -2.8524 XYY= -8.7965 XXY= 0.0000 XXZ= 1.5975 XZZ= 5.9698 YZZ= 0.0000 YYZ= -2.2181 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6749 YYYY= -446.1363 ZZZZ= -383.2221 XXXY= 0.0001 XXXZ= 18.3532 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -7.7486 ZZZY= 0.0000 XXYY= -234.1593 XXZZ= -209.6003 YYZZ= -135.8007 XXYZ= 0.0000 YYXZ= 4.0970 ZZXY= -0.0001 N-N= 6.768654884977D+02 E-N=-2.518923138730D+03 KE= 4.960157399226D+02 Exact polarizability: 96.226 0.000 87.400 6.490 0.000 78.986 Approx polarizability: 131.483 0.000 142.570 10.746 0.000 114.203 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 --- -9.1115 -1.7798 -0.0005 -0.0004 0.0002 6.7227 Low frequencies --- 109.3496 159.8733 236.6371 Diagonal vibrational polarizability: 12.0818619 3.4695771 9.7787830 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 -- 109.3477 159.8713 236.6365 Red. masses -- 5.2682 2.3092 4.1919 Frc consts -- 0.0371 0.0348 0.1383 IR Inten -- 0.0519 7.8233 4.4625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 2 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 3 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 5 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 6 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 7 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 8 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 9 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 10 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 11 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 12 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 13 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 14 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 15 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 16 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 17 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 18 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 19 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 20 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 23 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 4 5 6 A A A Frequencies -- 250.3932 349.9567 366.8715 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0724 1.3637 0.0506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.07 -0.01 0.03 0.05 -0.18 0.05 2 6 0.01 0.01 0.01 -0.07 0.01 0.03 -0.05 -0.18 -0.05 3 6 0.00 0.01 0.01 -0.03 0.00 0.07 0.09 -0.03 -0.04 4 6 0.00 0.01 -0.01 -0.03 0.00 0.07 -0.09 -0.03 0.04 5 1 -0.02 0.02 0.02 -0.11 0.00 0.03 -0.03 -0.28 -0.09 6 1 0.02 0.02 -0.02 -0.11 0.00 0.03 0.03 -0.28 0.09 7 1 -0.01 0.01 -0.02 -0.04 0.00 0.09 -0.32 -0.03 0.02 8 1 0.01 0.01 0.02 -0.04 0.00 0.09 0.32 -0.03 -0.02 9 6 0.17 -0.01 -0.02 0.12 0.00 0.06 0.02 -0.05 0.02 10 1 0.39 -0.21 0.18 0.20 0.00 0.19 0.11 -0.07 0.15 11 1 0.36 0.17 -0.25 0.18 -0.01 -0.08 0.10 -0.02 -0.09 12 6 -0.17 -0.01 0.02 0.12 0.00 0.06 -0.02 -0.05 -0.02 13 1 -0.36 0.17 0.25 0.18 0.01 -0.08 -0.10 -0.02 0.09 14 1 -0.39 -0.21 -0.18 0.20 0.00 0.19 -0.11 -0.07 -0.15 15 6 -0.01 0.03 0.03 0.08 0.00 -0.13 -0.03 0.17 0.01 16 1 -0.03 0.03 0.04 0.26 0.00 -0.48 -0.08 0.24 0.02 17 6 0.01 0.03 -0.03 0.08 0.00 -0.13 0.03 0.17 -0.01 18 1 0.03 0.03 -0.04 0.26 0.00 -0.48 0.08 0.24 -0.02 19 8 -0.04 -0.02 0.05 -0.07 0.00 0.00 0.21 0.03 -0.08 20 8 0.04 -0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 0.08 21 6 0.00 -0.02 0.00 -0.07 0.00 -0.01 0.00 0.12 0.00 22 1 0.00 0.03 0.00 -0.05 0.00 -0.01 0.00 0.04 0.00 23 1 0.00 -0.06 0.00 -0.07 0.00 -0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2804 489.1244 584.4385 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4113 1.9201 0.3603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 2 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 3 6 0.10 -0.04 -0.10 0.17 0.02 0.00 0.19 -0.09 0.02 4 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.02 5 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 6 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 7 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 8 1 0.02 -0.04 0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 9 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 10 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 11 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 12 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 0.03 0.09 0.03 13 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 14 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 15 6 -0.14 -0.02 0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 16 1 -0.26 0.01 0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 17 6 0.14 -0.02 -0.21 0.20 0.00 0.08 0.09 -0.13 0.18 18 1 0.26 0.01 -0.41 0.13 -0.04 0.16 0.13 0.04 0.35 19 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 20 8 0.08 0.09 0.04 -0.17 0.01 0.04 0.06 0.10 0.05 21 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 22 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 23 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 10 11 12 A A A Frequencies -- 621.1087 638.8541 717.0301 Red. masses -- 3.7255 5.9226 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3727 4.0473 37.2642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 2 6 0.05 0.05 -0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 3 6 -0.02 0.03 -0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 4 6 0.02 0.03 0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 5 1 0.20 -0.07 -0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 6 1 -0.20 -0.07 0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 7 1 0.02 0.03 -0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 8 1 -0.02 0.03 0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 9 6 0.01 -0.11 0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 10 1 0.07 -0.09 0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 11 1 0.07 -0.04 0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 12 6 -0.01 -0.11 -0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 13 1 -0.07 -0.04 -0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 14 1 -0.07 -0.09 -0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 15 6 0.16 0.06 -0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 16 1 0.31 -0.02 -0.33 -0.03 0.19 0.13 0.30 0.02 -0.60 17 6 -0.16 0.06 0.14 0.14 0.01 0.07 -0.04 0.00 0.12 18 1 -0.31 -0.02 0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.60 19 8 -0.04 0.02 -0.02 0.02 0.00 -0.03 0.01 0.01 0.01 20 8 0.04 0.02 0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 22 1 0.00 -0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 23 1 0.00 -0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.9891 793.4590 797.3711 Red. masses -- 9.8930 5.1446 3.9112 Frc consts -- 3.2264 1.9083 1.4652 IR Inten -- 0.2184 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 2 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 3 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 4 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 5 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 6 1 -0.03 0.05 0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 7 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 8 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 9 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 10 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 11 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 12 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 13 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 14 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 15 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 16 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 17 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 18 1 0.02 0.01 0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 19 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.03 20 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 21 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 0.04 22 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 23 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7679 835.2438 870.3115 Red. masses -- 1.5259 2.6285 2.1868 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4230 4.5318 7.1582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.06 0.06 -0.09 -0.02 -0.10 -0.06 2 6 -0.02 0.00 0.03 -0.06 0.06 0.09 -0.02 0.10 -0.06 3 6 0.02 0.05 -0.02 0.00 -0.11 0.03 -0.04 -0.02 0.10 4 6 0.02 -0.05 -0.02 0.00 -0.11 -0.03 -0.04 0.02 0.10 5 1 0.01 -0.08 0.00 -0.15 0.24 0.17 -0.01 0.28 0.02 6 1 0.01 0.08 0.00 0.15 0.24 -0.17 -0.01 -0.28 0.02 7 1 0.00 -0.05 -0.07 0.03 -0.11 -0.13 -0.19 0.02 0.38 8 1 0.00 0.05 -0.07 -0.03 -0.11 0.13 -0.19 -0.02 0.38 9 6 0.10 -0.05 0.04 0.02 0.01 0.18 0.03 0.13 -0.08 10 1 -0.23 0.28 -0.22 -0.01 0.16 0.23 -0.10 0.31 -0.15 11 1 -0.19 -0.34 0.34 0.01 0.16 0.32 -0.11 -0.03 0.05 12 6 0.10 0.05 0.04 -0.02 0.01 -0.18 0.03 -0.13 -0.08 13 1 -0.19 0.34 0.34 -0.01 0.16 -0.32 -0.11 0.03 0.05 14 1 -0.23 -0.28 -0.22 0.01 0.16 -0.23 -0.10 -0.31 -0.15 15 6 -0.06 -0.01 -0.04 -0.06 0.03 -0.04 0.03 0.00 -0.03 16 1 -0.07 -0.01 -0.02 -0.14 0.20 -0.13 -0.07 -0.01 0.19 17 6 -0.06 0.01 -0.04 0.06 0.03 0.04 0.03 0.00 -0.03 18 1 -0.07 0.01 -0.02 0.14 0.20 0.13 -0.07 0.01 0.19 19 8 0.01 0.00 0.00 0.03 -0.04 0.03 0.02 0.02 0.01 20 8 0.01 0.00 0.00 -0.03 -0.04 -0.03 0.02 -0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.03 23 1 0.00 0.00 -0.01 0.00 0.10 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4053 962.5285 964.1258 Red. masses -- 2.2599 2.4479 1.3995 Frc consts -- 1.2077 1.3362 0.7665 IR Inten -- 14.9801 0.2374 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.12 0.02 -0.01 0.01 0.02 0.01 -0.02 2 6 0.01 0.00 0.12 0.02 0.01 0.01 -0.02 0.01 0.02 3 6 0.08 0.04 -0.02 0.13 0.11 0.05 0.03 -0.01 0.01 4 6 -0.08 0.04 0.02 0.13 -0.11 0.05 -0.03 -0.01 -0.01 5 1 0.07 0.18 0.19 0.02 -0.02 -0.01 -0.04 0.05 0.03 6 1 -0.07 0.18 -0.19 0.02 0.02 -0.01 0.04 0.05 -0.03 7 1 -0.25 0.05 0.02 0.41 -0.12 0.24 -0.10 0.00 -0.05 8 1 0.25 0.05 -0.02 0.41 0.12 0.24 0.10 0.00 0.05 9 6 -0.05 -0.01 0.02 -0.01 0.08 -0.01 -0.04 0.01 0.02 10 1 0.04 0.00 0.17 0.09 -0.07 0.04 0.05 0.02 0.15 11 1 0.03 -0.06 -0.18 0.06 0.37 0.10 0.03 0.01 -0.12 12 6 0.05 -0.01 -0.02 -0.01 -0.08 -0.01 0.04 0.01 -0.02 13 1 -0.03 -0.06 0.18 0.06 -0.37 0.10 -0.03 0.01 0.12 14 1 -0.04 0.00 -0.17 0.09 0.07 0.04 -0.05 0.02 -0.15 15 6 0.07 -0.02 0.08 -0.14 -0.04 -0.07 0.09 0.00 -0.07 16 1 0.35 -0.22 -0.19 -0.14 -0.05 -0.10 -0.20 -0.08 0.62 17 6 -0.07 -0.02 -0.08 -0.14 0.04 -0.07 -0.09 0.00 0.07 18 1 -0.35 -0.22 0.19 -0.14 0.05 -0.10 0.20 -0.08 -0.62 19 8 -0.01 -0.07 0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 20 8 0.01 -0.07 0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 21 6 0.00 0.15 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 0.08 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 23 1 0.00 0.26 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5826 999.4920 1025.1709 Red. masses -- 2.7311 4.8968 4.5449 Frc consts -- 1.5694 2.8822 2.8143 IR Inten -- 37.0483 16.5996 10.8142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 2 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 3 6 -0.05 0.08 -0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 4 6 0.05 0.08 0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 5 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 6 1 -0.27 -0.01 -0.06 0.34 -0.06 0.10 0.30 -0.20 -0.07 7 1 0.20 0.08 0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 8 1 -0.20 0.08 -0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 9 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 10 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 11 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 12 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 13 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 14 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 15 6 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 16 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 17 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 18 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 19 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 20 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 21 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 23 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8030 1052.1575 1066.6517 Red. masses -- 2.4745 2.1469 3.1902 Frc consts -- 1.5462 1.4003 2.1385 IR Inten -- 8.0643 1.0834 11.8163 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.01 -0.07 -0.05 0.07 0.16 -0.05 0.07 2 6 0.05 -0.10 -0.01 0.07 -0.05 -0.07 -0.16 -0.05 -0.07 3 6 -0.08 0.05 -0.07 0.01 0.05 0.16 -0.10 0.00 0.02 4 6 -0.08 -0.05 -0.07 -0.01 0.05 -0.16 0.10 0.00 -0.02 5 1 0.12 -0.41 -0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 6 1 0.12 0.41 -0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 7 1 -0.04 -0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 -0.01 8 1 -0.04 0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.01 9 6 0.01 0.18 0.06 0.02 0.02 0.07 -0.12 0.00 0.01 10 1 -0.01 0.36 0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 11 1 -0.03 0.15 0.10 0.02 0.11 0.14 0.07 0.08 -0.30 12 6 0.01 -0.18 0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 13 1 -0.03 -0.15 0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 14 1 -0.01 -0.36 0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 15 6 0.04 0.01 0.03 0.00 -0.04 0.03 -0.04 0.02 0.02 16 1 -0.06 0.20 -0.06 0.10 -0.18 0.05 -0.09 0.17 -0.10 17 6 0.04 -0.01 0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 18 1 -0.06 -0.20 -0.06 -0.10 -0.18 -0.05 0.09 0.17 0.10 19 8 -0.02 -0.02 -0.01 0.00 -0.01 -0.02 -0.11 -0.05 -0.07 20 8 -0.02 0.02 -0.01 0.00 -0.01 0.02 0.11 -0.05 0.07 21 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 22 1 -0.04 0.00 -0.01 0.00 0.07 0.00 0.00 -0.10 0.00 23 1 0.02 0.00 0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 1092.5868 1117.4942 1138.1363 Red. masses -- 2.8445 2.7895 2.1739 Frc consts -- 2.0007 2.0524 1.6591 IR Inten -- 24.3438 12.5916 130.4049 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 -0.06 0.15 0.04 0.12 -0.08 0.04 -0.02 2 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 -0.08 -0.04 -0.02 3 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 -0.02 -0.01 -0.01 4 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 -0.02 0.01 -0.01 5 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 -0.02 0.27 0.11 6 1 0.00 0.18 -0.08 0.13 0.22 0.04 -0.02 -0.27 0.11 7 1 0.26 -0.04 0.24 -0.40 0.00 0.04 0.29 0.01 -0.15 8 1 0.26 0.04 0.24 0.40 0.00 -0.04 0.29 -0.01 -0.15 9 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 0.01 10 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 -0.02 0.14 0.07 11 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 -0.01 -0.06 -0.06 12 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 0.01 13 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 -0.01 0.06 -0.06 14 1 -0.02 -0.11 0.08 0.10 0.12 0.27 -0.02 -0.14 0.07 15 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 0.01 0.01 16 1 -0.18 0.17 0.05 0.03 -0.08 0.01 -0.13 0.27 -0.08 17 6 0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 -0.01 0.01 18 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 -0.13 -0.27 -0.08 19 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 0.09 0.03 0.09 20 8 -0.04 0.02 0.00 0.07 -0.04 0.05 0.09 -0.03 0.09 21 6 0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.19 22 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 -0.21 23 1 0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0801 1169.3513 1191.2138 Red. masses -- 1.2968 1.0812 2.0003 Frc consts -- 1.0194 0.8711 1.6724 IR Inten -- 26.4603 8.3685 110.8622 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.03 0.02 0.01 0.00 -0.05 0.05 -0.03 2 6 0.02 0.04 0.03 0.02 -0.01 0.00 -0.05 -0.05 -0.03 3 6 0.01 -0.02 -0.03 -0.01 0.02 0.02 -0.02 0.01 0.02 4 6 0.01 0.02 -0.03 -0.01 -0.02 0.02 -0.02 -0.01 0.02 5 1 -0.04 0.23 0.11 -0.07 0.23 0.10 0.07 -0.18 -0.08 6 1 -0.04 -0.23 0.11 -0.07 -0.23 0.10 0.07 0.18 -0.08 7 1 0.24 0.02 -0.02 0.15 -0.02 -0.32 0.00 -0.01 0.09 8 1 0.24 -0.02 -0.02 0.15 0.02 -0.32 0.00 0.01 0.09 9 6 0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.05 0.04 0.01 0.34 0.25 -0.01 -0.04 -0.04 11 1 -0.01 -0.11 -0.08 -0.01 0.01 -0.02 0.00 -0.04 -0.04 12 6 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.01 0.11 -0.08 -0.01 -0.01 -0.02 0.00 0.04 -0.04 14 1 0.00 -0.05 0.04 0.01 -0.34 0.25 -0.01 0.04 -0.04 15 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 16 1 -0.22 0.43 -0.14 0.16 -0.30 0.08 0.05 -0.10 0.04 17 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 0.01 0.00 18 1 -0.22 -0.43 -0.14 0.16 0.30 0.08 0.05 0.10 0.04 19 8 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 0.11 0.00 0.02 20 8 -0.02 0.01 -0.04 -0.01 0.01 -0.01 0.11 0.00 0.02 21 6 -0.02 0.00 0.09 -0.01 0.00 0.03 -0.21 0.00 0.04 22 1 0.29 0.00 0.12 0.09 0.00 0.04 0.49 0.00 0.13 23 1 -0.11 0.00 -0.26 -0.04 0.00 -0.09 -0.36 0.00 -0.62 34 35 36 A A A Frequencies -- 1208.3845 1219.2768 1268.6824 Red. masses -- 1.2855 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3804 0.0096 0.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 2 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 3 6 -0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 0.01 0.01 4 6 -0.01 0.02 0.07 0.00 0.00 0.00 0.04 0.01 -0.01 5 1 -0.06 0.05 0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 6 1 -0.06 -0.05 0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 7 1 -0.20 0.03 -0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 8 1 -0.20 -0.03 -0.31 0.00 0.00 0.04 0.34 0.01 -0.06 9 6 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.01 10 1 0.01 -0.02 -0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 11 1 0.02 0.40 0.34 0.00 0.00 0.01 0.04 0.40 0.13 12 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 -0.01 13 1 0.02 -0.40 0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 14 1 0.01 0.02 -0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 15 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 16 1 -0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 17 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 0.01 18 1 -0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 0.01 19 8 0.00 -0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 21 6 -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 23 1 -0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.1727 1303.4506 1326.1207 Red. masses -- 1.4869 1.6397 1.2621 Frc consts -- 1.4560 1.6413 1.3077 IR Inten -- 3.0134 0.5973 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 0.01 -0.03 0.02 2 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 -0.01 -0.03 -0.02 3 6 0.11 -0.02 0.02 0.02 0.00 -0.11 -0.08 0.01 -0.01 4 6 0.11 0.02 0.02 -0.02 0.00 0.11 0.08 0.01 0.01 5 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 0.33 0.26 0.09 6 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 -0.33 0.26 -0.09 7 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 -0.33 0.02 -0.14 8 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 0.33 0.02 0.14 9 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 0.01 0.01 -0.01 10 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 0.21 0.11 11 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 -0.01 -0.23 -0.15 12 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 -0.01 0.01 0.01 13 1 0.00 0.10 -0.15 0.02 0.27 -0.17 0.01 -0.23 0.15 14 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 0.21 -0.11 15 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 16 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 -0.11 0.13 -0.05 17 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 0.02 -0.03 0.00 18 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 0.11 0.13 0.05 19 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 20 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 40 41 42 A A A Frequencies -- 1338.2052 1348.1813 1372.8794 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3682 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 -0.12 0.00 2 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 0.12 0.00 3 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 -0.09 -0.05 -0.01 4 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 -0.09 0.05 -0.01 5 1 0.13 0.43 0.17 -0.07 0.14 0.06 -0.06 -0.34 -0.19 6 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 -0.06 0.34 -0.19 7 1 0.34 0.00 -0.04 0.14 0.00 -0.35 0.47 0.04 0.00 8 1 -0.34 0.00 0.04 -0.14 0.00 0.35 0.47 -0.04 0.00 9 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 -0.05 -0.02 10 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 0.08 0.06 11 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 0.19 0.20 12 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 0.05 -0.02 13 1 0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 -0.19 0.20 14 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 -0.08 0.06 15 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 16 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 0.03 -0.03 0.03 17 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 18 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 0.03 0.03 0.03 19 8 0.02 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 20 8 -0.02 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 0.04 43 44 45 A A A Frequencies -- 1379.6334 1394.4723 1397.2973 Red. masses -- 1.2491 1.4868 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2716 0.2832 1.3808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 0.06 0.02 -0.02 0.03 0.05 0.00 2 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 0.03 -0.05 0.00 3 6 0.02 -0.03 -0.02 0.07 0.01 0.06 -0.01 0.00 -0.08 4 6 0.02 0.03 -0.02 -0.07 0.01 -0.06 -0.01 0.00 -0.08 5 1 0.57 0.06 0.04 0.51 -0.13 -0.05 -0.42 0.14 0.09 6 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 -0.42 -0.14 0.09 7 1 -0.03 0.03 0.21 0.12 0.00 0.19 -0.08 -0.01 0.43 8 1 -0.03 -0.03 0.21 -0.12 0.00 -0.19 -0.08 0.01 0.43 9 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 -0.06 -0.01 10 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 0.03 0.11 0.15 11 1 0.01 0.13 0.10 0.01 0.10 0.10 -0.01 0.14 0.19 12 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 0.06 -0.01 13 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 -0.01 -0.14 0.19 14 1 0.02 -0.20 0.21 0.02 -0.08 0.07 0.03 -0.11 0.15 15 6 0.00 0.01 0.00 0.07 -0.03 0.04 0.01 -0.01 0.01 16 1 0.00 0.02 0.00 -0.10 0.26 -0.05 0.02 -0.02 0.00 17 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 0.01 0.01 0.01 18 1 0.00 -0.02 0.00 0.10 0.26 0.05 0.02 0.02 0.00 19 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 0.01 0.00 0.01 20 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 23 1 0.02 0.00 0.03 0.00 -0.20 0.00 -0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5411 1458.0815 1523.1337 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7547 1.5990 1.4687 IR Inten -- 0.5753 9.2595 1.1229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 2 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 3 6 0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 4 6 -0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 5 1 -0.35 0.20 0.07 0.18 0.08 0.03 -0.01 0.00 0.00 6 1 0.35 0.20 -0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 7 1 0.05 0.05 0.01 0.05 0.00 0.00 0.00 0.01 0.01 8 1 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 10 1 0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 11 1 0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 12 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 13 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 14 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 15 6 0.08 -0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 16 1 -0.20 0.42 -0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 17 6 -0.08 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.20 0.42 0.11 0.01 0.02 0.00 0.01 0.01 0.00 19 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 23 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9173 1590.5829 1688.6086 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4816 4.9261 1.0687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 5 1 0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 0.03 0.00 6 1 0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.03 0.00 7 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 0.13 8 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 0.13 9 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 0.01 0.01 10 1 0.32 -0.24 0.27 -0.05 0.03 -0.05 -0.04 0.00 -0.05 11 1 -0.29 -0.26 0.31 0.05 0.05 -0.04 0.04 0.01 -0.06 12 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 -0.01 0.01 13 1 -0.29 0.26 0.31 0.05 -0.05 -0.04 0.04 -0.01 -0.06 14 1 0.32 0.24 0.27 -0.05 -0.03 -0.05 -0.04 0.00 -0.05 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 -0.11 0.00 -0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 23 1 -0.02 0.00 -0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.4144 3066.3890 3068.3292 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8762 6.0790 IR Inten -- 101.8030 16.4991 90.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 6 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 7 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.40 0.17 -0.26 -0.02 -0.01 0.01 11 1 0.01 0.00 0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.40 0.16 0.19 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.40 0.17 0.26 -0.02 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 0.07 0.00 0.00 0.00 0.08 0.00 -0.04 22 1 0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 0.17 23 1 -0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 0.24 55 56 57 A A A Frequencies -- 3073.5202 3076.0696 3087.1153 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0513 5.9232 6.1029 IR Inten -- 1.7460 33.7338 74.9640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 2 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 3 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 5 1 0.01 -0.26 0.64 0.00 0.02 -0.04 0.01 -0.24 0.57 6 1 -0.01 -0.26 -0.64 0.00 -0.02 -0.04 0.01 0.24 0.57 7 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 8 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 9 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 10 1 0.06 0.03 -0.04 -0.38 -0.16 0.24 -0.09 -0.04 0.06 11 1 -0.06 0.02 -0.03 0.40 -0.16 0.19 0.07 -0.03 0.04 12 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 13 1 0.06 0.02 0.03 0.40 0.16 0.19 0.07 0.03 0.04 14 1 -0.06 0.02 0.04 -0.38 0.16 0.24 -0.09 0.04 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.05 0.00 -0.01 -0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8760 3099.6112 3100.3927 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2375 0.1997 5.5096 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 4 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 6 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 7 1 0.02 0.68 0.01 0.00 0.03 0.00 0.02 0.61 0.01 8 1 -0.02 0.68 -0.01 0.00 0.03 0.00 0.02 -0.61 0.01 9 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 -0.01 0.01 10 1 0.05 0.02 -0.03 0.37 0.17 -0.26 0.09 0.04 -0.06 11 1 -0.08 0.03 -0.04 0.43 -0.18 0.22 -0.11 0.04 -0.05 12 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.01 0.01 13 1 0.08 0.03 0.04 -0.43 -0.18 -0.22 -0.11 -0.04 -0.05 14 1 -0.05 0.02 0.03 -0.37 0.17 0.25 0.09 -0.04 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.02 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 0.00 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 -0.06 0.00 0.01 61 62 63 A A A Frequencies -- 3119.0229 3183.2200 3205.5107 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3382 6.4815 6.6695 IR Inten -- 41.4626 8.3747 31.6050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 6 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 16 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.40 0.26 17 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 18 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.219371528.157951667.67711 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01148 1.18099 1.08219 Zero-point vibrational energy 525836.1 (Joules/Mol) 125.67784 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.33 230.02 340.47 360.26 503.51 (Kelvin) 527.85 571.60 703.74 840.88 893.64 919.17 1031.65 1070.43 1141.61 1147.24 1198.17 1201.73 1252.18 1370.30 1384.86 1387.16 1420.91 1438.04 1474.99 1481.66 1513.82 1534.67 1571.99 1607.82 1637.52 1661.90 1682.43 1713.89 1738.59 1754.27 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.26 1984.98 2006.33 2010.40 2029.45 2097.85 2191.45 2217.03 2288.49 2429.53 4291.02 4411.84 4414.64 4422.10 4425.77 4441.66 4454.27 4459.64 4460.77 4487.57 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167560 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417320 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.783 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.600 Vibration 1 0.606 1.942 3.280 Vibration 2 0.622 1.892 2.551 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.846653D-77 -77.072295 -177.465517 Total V=0 0.112226D+16 15.050092 34.654117 Vib (Bot) 0.212173D-90 -90.673310 -208.783011 Vib (Bot) 1 0.187329D+01 0.272605 0.627697 Vib (Bot) 2 0.126460D+01 0.101954 0.234758 Vib (Bot) 3 0.829879D+00 -0.080985 -0.186476 Vib (Bot) 4 0.779316D+00 -0.108287 -0.249339 Vib (Bot) 5 0.527222D+00 -0.278007 -0.640134 Vib (Bot) 6 0.497304D+00 -0.303378 -0.698553 Vib (Bot) 7 0.449532D+00 -0.347239 -0.799547 Vib (Bot) 8 0.339244D+00 -0.469488 -1.081035 Vib (Bot) 9 0.259573D+00 -0.585741 -1.348719 Vib (V=0) 0.281240D+02 1.449076 3.336622 Vib (V=0) 1 0.243887D+01 0.387189 0.891535 Vib (V=0) 2 0.185986D+01 0.269480 0.620501 Vib (V=0) 3 0.146886D+01 0.166982 0.384490 Vib (V=0) 4 0.142592D+01 0.154096 0.354819 Vib (V=0) 5 0.122661D+01 0.088707 0.204255 Vib (V=0) 6 0.120520D+01 0.081060 0.186648 Vib (V=0) 7 0.117237D+01 0.069064 0.159026 Vib (V=0) 8 0.110422D+01 0.043057 0.099143 Vib (V=0) 9 0.106336D+01 0.026682 0.061437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541297D+06 5.733436 13.201724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058518 0.000088233 0.000020071 2 6 0.000052820 -0.000088070 0.000021481 3 6 -0.000071090 0.000032035 0.000027133 4 6 -0.000072221 -0.000032233 0.000026813 5 1 0.000019353 0.000014416 -0.000026999 6 1 0.000018916 -0.000014561 -0.000026700 7 1 0.000000318 -0.000013107 -0.000003792 8 1 0.000000326 0.000013164 -0.000003752 9 6 -0.000002573 -0.000058896 -0.000022462 10 1 0.000010234 0.000010540 -0.000020118 11 1 -0.000043090 0.000008571 0.000010339 12 6 -0.000002533 0.000059264 -0.000022370 13 1 -0.000043193 -0.000008684 0.000010147 14 1 0.000010200 -0.000010728 -0.000020193 15 6 0.000069760 0.000047419 -0.000038729 16 1 0.000000458 0.000008367 0.000004606 17 6 0.000069684 -0.000047063 -0.000038548 18 1 0.000000490 -0.000008544 0.000004489 19 8 -0.000078652 0.000089893 0.000081461 20 8 -0.000074040 -0.000085416 0.000078883 21 6 0.000227624 -0.000005596 -0.000203809 22 1 -0.000058673 0.000000619 0.000115175 23 1 -0.000092638 0.000000378 0.000026873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227624 RMS 0.000057655 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108897 RMS 0.000024630 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00336 0.00348 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09558 0.09872 0.10192 Eigenvalues --- 0.10741 0.11117 0.11252 0.11538 0.12616 Eigenvalues --- 0.17422 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25538 0.26824 Eigenvalues --- 0.27084 0.29636 0.30007 0.31822 0.32073 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 70.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044665 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93784 0.00007 0.00000 0.00038 0.00038 2.93822 R2 2.93124 0.00005 0.00000 0.00021 0.00021 2.93146 R3 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R4 2.69874 -0.00005 0.00000 -0.00021 -0.00021 2.69854 R5 2.93125 0.00005 0.00000 0.00020 0.00020 2.93146 R6 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R7 2.69873 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R8 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R9 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R10 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R11 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R12 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R13 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R14 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R15 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R16 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R20 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R21 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R22 2.66895 0.00009 0.00000 0.00041 0.00041 2.66936 R23 2.66898 0.00008 0.00000 0.00038 0.00038 2.66936 R24 2.08389 -0.00011 0.00000 -0.00043 -0.00043 2.08345 R25 2.07299 -0.00008 0.00000 -0.00036 -0.00036 2.07262 A1 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A2 1.95308 0.00000 0.00000 -0.00005 -0.00005 1.95302 A3 1.83113 0.00002 0.00000 0.00001 0.00001 1.83113 A4 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A5 1.98789 0.00001 0.00000 0.00036 0.00036 1.98825 A6 1.86947 -0.00002 0.00000 -0.00015 -0.00015 1.86932 A7 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A8 1.95307 0.00000 0.00000 -0.00005 -0.00005 1.95302 A9 1.83113 0.00002 0.00000 0.00000 0.00000 1.83113 A10 1.91031 0.00001 0.00000 -0.00001 -0.00001 1.91030 A11 1.98789 0.00001 0.00000 0.00036 0.00036 1.98825 A12 1.86948 -0.00002 0.00000 -0.00016 -0.00016 1.86932 A13 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A14 1.89968 0.00004 0.00000 0.00027 0.00027 1.89995 A15 1.85620 0.00000 0.00000 -0.00010 -0.00010 1.85611 A16 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A17 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A18 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A19 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A20 1.89968 0.00004 0.00000 0.00027 0.00027 1.89995 A21 1.85620 0.00000 0.00000 -0.00009 -0.00009 1.85611 A22 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A23 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A24 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A25 1.90203 0.00001 0.00000 0.00004 0.00004 1.90208 A26 1.90259 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A27 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A28 1.86675 -0.00001 0.00000 -0.00029 -0.00029 1.86646 A29 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A30 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A31 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A32 1.90259 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A33 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A34 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A35 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A36 1.86676 -0.00001 0.00000 -0.00029 -0.00029 1.86646 A37 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A38 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A39 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A40 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A41 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A42 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A43 1.90425 -0.00002 0.00000 -0.00025 -0.00025 1.90401 A44 1.90425 -0.00002 0.00000 -0.00024 -0.00024 1.90401 A45 1.89050 0.00000 0.00000 -0.00023 -0.00023 1.89027 A46 1.92855 -0.00002 0.00000 -0.00017 -0.00017 1.92838 A47 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A48 1.92853 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A49 1.90356 -0.00001 0.00000 -0.00015 -0.00015 1.90341 A50 1.90873 0.00006 0.00000 0.00085 0.00085 1.90958 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.12164 0.00000 0.00000 0.00015 0.00015 -2.12149 D3 2.14035 0.00001 0.00000 0.00037 0.00037 2.14072 D4 2.12164 0.00000 0.00000 -0.00015 -0.00015 2.12149 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -2.02119 0.00001 0.00000 0.00021 0.00021 -2.02097 D7 -2.14037 -0.00001 0.00000 -0.00035 -0.00035 -2.14072 D8 2.02118 -0.00001 0.00000 -0.00021 -0.00021 2.02097 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.11040 0.00000 0.00000 0.00008 0.00008 3.11048 D11 -1.05297 0.00001 0.00000 0.00007 0.00007 -1.05290 D12 0.97521 0.00000 0.00000 0.00013 0.00013 0.97534 D13 0.96321 0.00000 0.00000 0.00025 0.00025 0.96346 D14 3.08303 0.00001 0.00000 0.00024 0.00024 3.08327 D15 -1.17197 0.00001 0.00000 0.00030 0.00030 -1.17167 D16 -1.12869 0.00001 0.00000 0.00022 0.00022 -1.12847 D17 0.99113 0.00002 0.00000 0.00021 0.00021 0.99134 D18 3.01931 0.00002 0.00000 0.00027 0.00027 3.01958 D19 0.19990 0.00000 0.00000 0.00110 0.00110 0.20100 D20 -1.89024 0.00001 0.00000 0.00106 0.00106 -1.88918 D21 2.27814 0.00000 0.00000 0.00097 0.00097 2.27911 D22 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D23 1.05298 -0.00001 0.00000 -0.00008 -0.00008 1.05290 D24 -0.97520 0.00000 0.00000 -0.00014 -0.00014 -0.97534 D25 -0.96322 0.00000 0.00000 -0.00025 -0.00025 -0.96346 D26 -3.08303 -0.00001 0.00000 -0.00024 -0.00024 -3.08327 D27 1.17197 -0.00001 0.00000 -0.00030 -0.00030 1.17167 D28 1.12869 -0.00001 0.00000 -0.00023 -0.00023 1.12847 D29 -0.99113 -0.00002 0.00000 -0.00022 -0.00022 -0.99134 D30 -3.01931 -0.00002 0.00000 -0.00028 -0.00028 -3.01958 D31 -0.19989 0.00000 0.00000 -0.00112 -0.00112 -0.20100 D32 1.89026 -0.00001 0.00000 -0.00108 -0.00108 1.88918 D33 -2.27813 0.00000 0.00000 -0.00098 -0.00098 -2.27911 D34 -1.05257 -0.00001 0.00000 0.00000 0.00000 -1.05257 D35 1.07840 0.00001 0.00000 0.00021 0.00021 1.07862 D36 3.11004 -0.00001 0.00000 -0.00016 -0.00016 3.10988 D37 3.11947 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D38 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D39 0.99890 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D40 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D41 3.08731 0.00001 0.00000 0.00023 0.00023 3.08754 D42 -1.16424 0.00000 0.00000 -0.00014 -0.00014 -1.16438 D43 1.02904 0.00002 0.00000 0.00023 0.00023 1.02928 D44 -2.12764 0.00002 0.00000 0.00040 0.00040 -2.12724 D45 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D46 -0.02377 0.00000 0.00000 0.00029 0.00029 -0.02348 D47 -1.00825 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D48 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D49 -3.11004 0.00001 0.00000 0.00017 0.00017 -3.10988 D50 -1.07841 -0.00001 0.00000 -0.00020 -0.00020 -1.07862 D51 1.05256 0.00001 0.00000 0.00001 0.00001 1.05257 D52 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D53 1.03274 0.00000 0.00000 -0.00017 -0.00017 1.03256 D54 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D55 1.16423 0.00000 0.00000 0.00014 0.00014 1.16438 D56 -3.08732 -0.00001 0.00000 -0.00023 -0.00023 -3.08754 D57 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D58 2.12764 -0.00002 0.00000 -0.00040 -0.00040 2.12724 D59 -1.02905 -0.00002 0.00000 -0.00023 -0.00023 -1.02928 D60 0.02377 0.00000 0.00000 -0.00029 -0.00029 0.02348 D61 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D62 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D63 1.00825 0.00001 0.00000 0.00002 0.00002 1.00827 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D66 2.09987 0.00001 0.00000 0.00012 0.00012 2.09998 D67 -2.09986 -0.00001 0.00000 -0.00012 -0.00012 -2.09998 D68 2.07756 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.10577 0.00000 0.00000 0.00003 0.00003 2.10580 D71 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D72 -2.07755 0.00001 0.00000 0.00015 0.00015 -2.07740 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12612 0.00000 0.00000 -0.00017 -0.00017 -3.12629 D75 3.12612 0.00000 0.00000 0.00017 0.00017 3.12629 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33386 0.00001 0.00000 -0.00184 -0.00184 -0.33570 D78 1.78090 -0.00004 0.00000 -0.00228 -0.00228 1.77862 D79 -2.40360 0.00002 0.00000 -0.00144 -0.00144 -2.40504 D80 0.33386 -0.00001 0.00000 0.00185 0.00185 0.33570 D81 -1.78092 0.00004 0.00000 0.00230 0.00230 -1.77862 D82 2.40360 -0.00002 0.00000 0.00144 0.00144 2.40504 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 15:40:09 2017.