Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4396. 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 03-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt+ freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) scrf=check geom=connectivity ------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,40=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=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(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=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- endo_opt+freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45595 -1.14685 -0.22161 O 2.00278 0.00009 0.35202 C 1.45589 1.14698 -0.22175 C 0.3455 0.68509 -1.08563 C 0.34541 -0.68506 -1.08549 H -0.05851 1.32531 -1.83483 H -0.05842 -1.32527 -1.8348 O 1.8689 2.24003 0.01255 O 1.86903 -2.23986 0.01266 C -0.81763 0.69806 1.43389 C -1.25432 1.36021 0.3159 C -1.25381 -1.36024 0.31563 C -0.81748 -0.69819 1.43377 H -0.27346 1.22602 2.192 H -1.09386 2.41937 0.2386 H -1.09314 -2.41936 0.23834 H -0.27317 -1.22617 2.19177 C -2.37799 0.77998 -0.52319 H -2.34101 1.16906 -1.53178 H -3.30822 1.12899 -0.08723 C -2.37776 -0.78021 -0.5233 H -2.34068 -1.16911 -1.53197 H -3.30785 -1.12956 -0.08734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3941 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4808 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1917 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3942 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4807 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.1917 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3701 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0651 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.2315 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0651 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.2308 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3708 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3962 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.074 calculate D2E/DX2 analytically ! ! R16 R(11,18) 1.5177 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3707 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.074 calculate D2E/DX2 analytically ! ! R19 R(12,21) 1.5177 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.0722 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0817 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.085 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5602 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0817 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.1199 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 122.5278 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 131.3496 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.7064 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 106.1203 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 122.5242 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 131.3527 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 108.1751 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 120.4858 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 94.4055 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 126.9523 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 107.6038 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 89.312 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 108.1715 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 120.4848 calculate D2E/DX2 analytically ! ! A16 A(1,5,12) 94.4068 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 126.944 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 107.6244 calculate D2E/DX2 analytically ! ! A19 A(7,5,12) 89.3204 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 118.8824 calculate D2E/DX2 analytically ! ! A21 A(11,10,14) 120.033 calculate D2E/DX2 analytically ! ! A22 A(13,10,14) 119.4995 calculate D2E/DX2 analytically ! ! A23 A(4,11,10) 97.9153 calculate D2E/DX2 analytically ! ! A24 A(4,11,15) 98.3978 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 93.893 calculate D2E/DX2 analytically ! ! A26 A(10,11,15) 119.1743 calculate D2E/DX2 analytically ! ! A27 A(10,11,18) 120.1389 calculate D2E/DX2 analytically ! ! A28 A(15,11,18) 116.6053 calculate D2E/DX2 analytically ! ! A29 A(5,12,13) 97.9296 calculate D2E/DX2 analytically ! ! A30 A(5,12,16) 98.3963 calculate D2E/DX2 analytically ! ! A31 A(5,12,21) 93.9015 calculate D2E/DX2 analytically ! ! A32 A(13,12,16) 119.1679 calculate D2E/DX2 analytically ! ! A33 A(13,12,21) 120.1352 calculate D2E/DX2 analytically ! ! A34 A(16,12,21) 116.6069 calculate D2E/DX2 analytically ! ! A35 A(10,13,12) 118.8829 calculate D2E/DX2 analytically ! ! A36 A(10,13,17) 119.4999 calculate D2E/DX2 analytically ! ! A37 A(12,13,17) 120.0296 calculate D2E/DX2 analytically ! ! A38 A(11,18,19) 110.6516 calculate D2E/DX2 analytically ! ! A39 A(11,18,20) 106.8372 calculate D2E/DX2 analytically ! ! A40 A(11,18,21) 112.4726 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 106.7541 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 111.0777 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 108.7738 calculate D2E/DX2 analytically ! ! A44 A(12,21,18) 112.4727 calculate D2E/DX2 analytically ! ! A45 A(12,21,22) 110.6502 calculate D2E/DX2 analytically ! ! A46 A(12,21,23) 106.8386 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 111.0759 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 108.7736 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 106.7563 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -8.3998 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 172.1416 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 5.0204 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 163.0355 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,12) -105.1558 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -175.5876 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,7) -17.5725 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,12) 74.2362 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 8.3946 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -172.1481 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -5.0056 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -163.0529 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) 105.1488 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 175.604 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) 17.5566 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) -74.2416 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -0.0089 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -156.2019 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,12) 100.893 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) 156.2169 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) 0.0238 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,12) -102.8813 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,1) -100.9026 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,7) 102.9043 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -0.0008 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,10) -54.4189 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) 66.7804 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) -175.5877 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,10) 56.2313 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) 177.4306 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,18) -64.9375 calculate D2E/DX2 analytically ! ! D32 D(6,4,11,10) -174.9455 calculate D2E/DX2 analytically ! ! D33 D(6,4,11,15) -53.7462 calculate D2E/DX2 analytically ! ! D34 D(6,4,11,18) 63.8857 calculate D2E/DX2 analytically ! ! D35 D(1,5,12,13) 54.4197 calculate D2E/DX2 analytically ! ! D36 D(1,5,12,16) -66.7762 calculate D2E/DX2 analytically ! ! D37 D(1,5,12,21) 175.5888 calculate D2E/DX2 analytically ! ! D38 D(4,5,12,13) -56.2312 calculate D2E/DX2 analytically ! ! D39 D(4,5,12,16) -177.4271 calculate D2E/DX2 analytically ! ! D40 D(4,5,12,21) 64.9379 calculate D2E/DX2 analytically ! ! D41 D(7,5,12,13) 174.9462 calculate D2E/DX2 analytically ! ! D42 D(7,5,12,16) 53.7503 calculate D2E/DX2 analytically ! ! D43 D(7,5,12,21) -63.8847 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,4) -64.8054 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,15) -169.0756 calculate D2E/DX2 analytically ! ! D46 D(13,10,11,18) 34.4004 calculate D2E/DX2 analytically ! ! D47 D(14,10,11,4) 100.773 calculate D2E/DX2 analytically ! ! D48 D(14,10,11,15) -3.4972 calculate D2E/DX2 analytically ! ! D49 D(14,10,11,18) -160.0212 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,12) 0.0103 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) 165.655 calculate D2E/DX2 analytically ! ! D52 D(14,10,13,12) -165.6463 calculate D2E/DX2 analytically ! ! D53 D(14,10,13,17) -0.0017 calculate D2E/DX2 analytically ! ! D54 D(4,11,18,19) -55.7616 calculate D2E/DX2 analytically ! ! D55 D(4,11,18,20) -171.6053 calculate D2E/DX2 analytically ! ! D56 D(4,11,18,21) 69.1157 calculate D2E/DX2 analytically ! ! D57 D(10,11,18,19) -157.2467 calculate D2E/DX2 analytically ! ! D58 D(10,11,18,20) 86.9096 calculate D2E/DX2 analytically ! ! D59 D(10,11,18,21) -32.3694 calculate D2E/DX2 analytically ! ! D60 D(15,11,18,19) 45.647 calculate D2E/DX2 analytically ! ! D61 D(15,11,18,20) -70.1968 calculate D2E/DX2 analytically ! ! D62 D(15,11,18,21) 170.5243 calculate D2E/DX2 analytically ! ! D63 D(5,12,13,10) 64.8061 calculate D2E/DX2 analytically ! ! D64 D(5,12,13,17) -100.7608 calculate D2E/DX2 analytically ! ! D65 D(16,12,13,10) 169.0814 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,17) 3.5146 calculate D2E/DX2 analytically ! ! D67 D(21,12,13,10) -34.4177 calculate D2E/DX2 analytically ! ! D68 D(21,12,13,17) 160.0154 calculate D2E/DX2 analytically ! ! D69 D(5,12,21,18) -69.1244 calculate D2E/DX2 analytically ! ! D70 D(5,12,21,22) 55.7495 calculate D2E/DX2 analytically ! ! D71 D(5,12,21,23) 171.5959 calculate D2E/DX2 analytically ! ! D72 D(13,12,21,18) 32.3819 calculate D2E/DX2 analytically ! ! D73 D(13,12,21,22) 157.2559 calculate D2E/DX2 analytically ! ! D74 D(13,12,21,23) -86.8977 calculate D2E/DX2 analytically ! ! D75 D(16,12,21,18) -170.5361 calculate D2E/DX2 analytically ! ! D76 D(16,12,21,22) -45.6621 calculate D2E/DX2 analytically ! ! D77 D(16,12,21,23) 70.1843 calculate D2E/DX2 analytically ! ! D78 D(11,18,21,12) -0.0047 calculate D2E/DX2 analytically ! ! D79 D(11,18,21,22) -124.6448 calculate D2E/DX2 analytically ! ! D80 D(11,18,21,23) 118.1403 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,12) 124.6385 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) -0.0016 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -117.2165 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,12) -118.1481 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 117.2118 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) -0.0031 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455953 -1.146846 -0.221613 2 8 0 2.002784 0.000088 0.352022 3 6 0 1.455887 1.146985 -0.221749 4 6 0 0.345498 0.685087 -1.085632 5 6 0 0.345409 -0.685055 -1.085485 6 1 0 -0.058508 1.325305 -1.834829 7 1 0 -0.058416 -1.325267 -1.834802 8 8 0 1.868902 2.240025 0.012551 9 8 0 1.869032 -2.239861 0.012663 10 6 0 -0.817625 0.698059 1.433888 11 6 0 -1.254316 1.360214 0.315901 12 6 0 -1.253811 -1.360235 0.315634 13 6 0 -0.817478 -0.698191 1.433769 14 1 0 -0.273455 1.226015 2.191998 15 1 0 -1.093859 2.419368 0.238600 16 1 0 -1.093142 -2.419363 0.238338 17 1 0 -0.273175 -1.226167 2.191772 18 6 0 -2.377995 0.779975 -0.523187 19 1 0 -2.341013 1.169059 -1.531785 20 1 0 -3.308224 1.128987 -0.087234 21 6 0 -2.377757 -0.780207 -0.523297 22 1 0 -2.340685 -1.169108 -1.531966 23 1 0 -3.307854 -1.129558 -0.087344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394109 0.000000 3 C 2.293831 1.394160 0.000000 4 C 2.309896 2.298406 1.480745 0.000000 5 C 1.480822 2.298421 2.309885 1.370143 0.000000 6 H 3.317769 3.284424 2.219733 1.065080 2.183166 7 H 2.219803 3.284403 3.317691 2.183100 1.065092 8 O 3.419979 2.269468 1.191728 2.438155 3.476034 9 O 1.191722 2.269455 3.419995 3.476023 2.438191 10 C 3.363557 3.100372 2.848074 2.775069 3.100467 11 C 3.730929 3.529865 2.771233 2.231478 2.950616 12 C 2.770738 3.529477 3.730602 2.950369 2.230809 13 C 2.847819 3.100265 3.363570 3.100541 2.774729 14 H 3.800901 3.173275 2.970362 3.379137 3.844097 15 H 4.408086 3.931282 2.886535 2.614013 3.669079 16 H 2.885956 3.930830 4.407728 3.668814 2.613381 17 H 2.969951 3.173070 3.800867 3.844090 3.378737 18 C 4.301482 4.534913 3.863186 2.782581 3.143155 19 H 4.636477 4.876863 4.016606 2.765975 3.294509 20 H 5.281559 5.447400 4.766043 3.813598 4.199559 21 C 3.863001 4.534775 4.301375 3.143156 2.782220 22 H 4.016464 4.876694 4.636260 3.294363 2.765638 23 H 4.765730 5.447202 5.281470 4.199582 3.813161 6 7 8 9 10 6 H 0.000000 7 H 2.650572 0.000000 8 O 2.822133 4.454051 0.000000 9 O 4.454105 2.822174 4.479886 0.000000 10 C 3.413826 3.918492 3.408121 4.227219 0.000000 11 C 2.461059 3.642459 3.258923 4.775751 1.370782 12 C 3.642165 2.460602 4.775465 3.258478 2.382713 13 C 3.918457 3.413643 4.227246 3.407877 1.396249 14 H 4.033782 4.771834 3.219922 4.620829 1.072190 15 H 2.562817 4.403796 2.976779 5.526137 2.113746 16 H 4.403525 2.562345 5.525811 2.976177 3.350159 17 H 4.771751 4.033515 4.620821 3.219494 2.138565 18 C 2.719891 3.396001 4.522708 5.238682 2.504317 19 H 2.307830 3.394662 4.610350 5.632987 3.367160 20 H 3.695035 4.431547 5.295941 6.177629 2.950016 21 C 3.395912 2.719647 5.238611 4.522506 2.906863 22 H 3.394430 2.307563 5.632792 4.610218 3.821297 23 H 4.431512 3.694693 6.177610 5.295557 3.443191 11 12 13 14 15 11 C 0.000000 12 C 2.720450 0.000000 13 C 2.382748 1.370736 0.000000 14 H 2.121283 3.342235 2.138560 0.000000 15 H 1.074024 3.783770 3.350222 2.431649 0.000000 16 H 3.783807 1.074030 2.113642 4.216333 4.838731 17 H 3.342290 2.121206 1.072191 2.452183 4.216436 18 C 1.517695 2.558889 2.906866 3.464140 2.217415 19 H 2.152067 3.315463 3.821295 4.259648 2.500585 20 H 2.105830 3.252560 3.443232 3.796595 2.583537 21 C 2.558862 1.517726 2.504258 3.978171 3.530745 22 H 3.315461 2.152080 3.367122 4.886508 4.191257 23 H 3.252474 2.105872 2.949887 4.466732 4.195579 16 17 18 19 20 16 H 0.000000 17 H 2.431454 0.000000 18 C 3.530798 3.978175 0.000000 19 H 4.191335 4.886506 1.081676 0.000000 20 H 4.195637 4.466782 1.084984 1.738916 0.000000 21 C 2.217466 3.464065 1.560183 2.195003 2.168166 22 H 2.500695 4.259586 2.194984 2.338167 2.881774 23 H 2.583527 3.796443 2.168159 2.881810 2.258545 21 22 23 21 C 0.000000 22 H 1.081680 0.000000 23 H 1.084979 1.738940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.455953 -1.146846 -0.221613 2 8 0 2.002784 0.000088 0.352022 3 6 0 1.455887 1.146985 -0.221749 4 6 0 0.345498 0.685087 -1.085632 5 6 0 0.345409 -0.685055 -1.085485 6 1 0 -0.058508 1.325305 -1.834829 7 1 0 -0.058416 -1.325267 -1.834802 8 8 0 1.868902 2.240025 0.012551 9 8 0 1.869032 -2.239861 0.012663 10 6 0 -0.817625 0.698059 1.433888 11 6 0 -1.254316 1.360214 0.315901 12 6 0 -1.253811 -1.360235 0.315634 13 6 0 -0.817478 -0.698191 1.433769 14 1 0 -0.273455 1.226015 2.191998 15 1 0 -1.093859 2.419368 0.238600 16 1 0 -1.093142 -2.419363 0.238338 17 1 0 -0.273175 -1.226167 2.191772 18 6 0 -2.377995 0.779975 -0.523187 19 1 0 -2.341013 1.169059 -1.531785 20 1 0 -3.308224 1.128987 -0.087234 21 6 0 -2.377757 -0.780207 -0.523297 22 1 0 -2.340685 -1.169108 -1.531966 23 1 0 -3.307854 -1.129558 -0.087344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366095 0.8948667 0.6724489 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6584072737 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= 215 RedAO= T EigKep= 7.31D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.678796387 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0083 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.31D-01 1.11D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.69D-01 1.79D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.36D-03 9.13D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.21D-05 5.67D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.92D-08 3.79D-05. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-10 1.22D-06. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-13 2.88D-08. 1 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 1.83D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 402 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -19.20012 -19.14576 -19.14575 -10.32302 -10.32300 Alpha occ. eigenvalues -- -10.22633 -10.22631 -10.21997 -10.21930 -10.21327 Alpha occ. eigenvalues -- -10.21310 -10.20292 -10.20238 -1.12528 -1.06314 Alpha occ. eigenvalues -- -1.02431 -0.87756 -0.81785 -0.77427 -0.77396 Alpha occ. eigenvalues -- -0.68647 -0.64475 -0.62461 -0.61849 -0.57774 Alpha occ. eigenvalues -- -0.53885 -0.50472 -0.49856 -0.49311 -0.47309 Alpha occ. eigenvalues -- -0.46297 -0.44650 -0.44176 -0.43782 -0.42889 Alpha occ. eigenvalues -- -0.41869 -0.40370 -0.38768 -0.38453 -0.36510 Alpha occ. eigenvalues -- -0.35729 -0.34462 -0.31849 -0.29897 -0.27372 Alpha occ. eigenvalues -- -0.26678 -0.24333 Alpha virt. eigenvalues -- -0.06091 -0.04633 0.02067 0.05584 0.06115 Alpha virt. eigenvalues -- 0.10097 0.10815 0.11090 0.12745 0.14260 Alpha virt. eigenvalues -- 0.14527 0.15840 0.16911 0.17934 0.18460 Alpha virt. eigenvalues -- 0.20350 0.21535 0.22559 0.22941 0.25528 Alpha virt. eigenvalues -- 0.27803 0.28809 0.31083 0.32826 0.39863 Alpha virt. eigenvalues -- 0.40594 0.42740 0.45270 0.45845 0.46936 Alpha virt. eigenvalues -- 0.48034 0.50265 0.52592 0.53949 0.54487 Alpha virt. eigenvalues -- 0.55808 0.57488 0.57534 0.59762 0.62464 Alpha virt. eigenvalues -- 0.62709 0.64265 0.64696 0.66673 0.68615 Alpha virt. eigenvalues -- 0.70153 0.72330 0.74231 0.75655 0.77070 Alpha virt. eigenvalues -- 0.77648 0.79501 0.82723 0.82772 0.82979 Alpha virt. eigenvalues -- 0.83648 0.84132 0.85758 0.86614 0.87011 Alpha virt. eigenvalues -- 0.87349 0.88525 0.89913 0.91342 0.92895 Alpha virt. eigenvalues -- 0.94562 0.95795 0.98227 1.01226 1.03293 Alpha virt. eigenvalues -- 1.04823 1.05219 1.08249 1.08716 1.08994 Alpha virt. eigenvalues -- 1.16696 1.19177 1.19332 1.20769 1.25730 Alpha virt. eigenvalues -- 1.26661 1.31691 1.35513 1.37414 1.39627 Alpha virt. eigenvalues -- 1.40964 1.41249 1.44118 1.45398 1.50028 Alpha virt. eigenvalues -- 1.50182 1.54520 1.55746 1.63002 1.63834 Alpha virt. eigenvalues -- 1.69660 1.72682 1.73070 1.73214 1.76791 Alpha virt. eigenvalues -- 1.77715 1.78456 1.80345 1.80741 1.82739 Alpha virt. eigenvalues -- 1.83020 1.86528 1.87429 1.88528 1.91515 Alpha virt. eigenvalues -- 1.94678 1.96776 1.98752 1.99835 2.02902 Alpha virt. eigenvalues -- 2.05484 2.07383 2.08549 2.11035 2.11269 Alpha virt. eigenvalues -- 2.16902 2.17735 2.23082 2.24153 2.26406 Alpha virt. eigenvalues -- 2.28476 2.30738 2.30892 2.32959 2.38380 Alpha virt. eigenvalues -- 2.38963 2.40784 2.43356 2.44411 2.49145 Alpha virt. eigenvalues -- 2.53780 2.59474 2.60501 2.64414 2.65623 Alpha virt. eigenvalues -- 2.67077 2.68255 2.68760 2.71290 2.71692 Alpha virt. eigenvalues -- 2.74814 2.83325 2.86112 2.91361 2.95375 Alpha virt. eigenvalues -- 3.00604 3.06002 3.12770 3.16005 3.24912 Alpha virt. eigenvalues -- 4.08152 4.12822 4.12844 4.18887 4.30757 Alpha virt. eigenvalues -- 4.39467 4.43073 4.43874 4.54990 4.57081 Alpha virt. eigenvalues -- 4.58301 4.76287 4.95213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.298673 0.213960 -0.025421 -0.028788 0.324661 0.004034 2 O 0.213960 8.374960 0.213930 -0.103874 -0.103882 0.002926 3 C -0.025421 0.213930 4.298608 0.324743 -0.028781 -0.027194 4 C -0.028788 -0.103874 0.324743 5.409702 0.372345 0.358406 5 C 0.324661 -0.103882 -0.028781 0.372345 5.409871 -0.032112 6 H 0.004034 0.002926 -0.027194 0.358406 -0.032112 0.529924 7 H -0.027188 0.002926 0.004033 -0.032105 0.358401 -0.002851 8 O 0.000222 -0.065003 0.617702 -0.075325 0.003770 0.000378 9 O 0.617685 -0.064999 0.000222 0.003769 -0.075324 -0.000037 10 C -0.001487 0.004741 -0.003500 -0.004884 -0.035192 0.000438 11 C 0.000459 -0.003216 -0.007134 0.100148 -0.021730 -0.009786 12 C -0.007150 -0.003221 0.000460 -0.021749 0.100217 0.000905 13 C -0.003506 0.004750 -0.001485 -0.035212 -0.004928 0.000775 14 H -0.000083 -0.000614 0.002218 0.000659 -0.000044 -0.000099 15 H -0.000023 0.000124 -0.000305 -0.015519 0.001776 -0.000374 16 H -0.000307 0.000124 -0.000023 0.001780 -0.015543 -0.000051 17 H 0.002222 -0.000615 -0.000083 -0.000044 0.000657 0.000009 18 C 0.000175 -0.000004 0.000699 -0.013878 -0.011859 -0.003522 19 H -0.000026 0.000001 0.000331 -0.005458 0.001260 0.004589 20 H 0.000003 0.000000 -0.000033 0.002313 0.000252 0.000102 21 C 0.000702 -0.000004 0.000175 -0.011863 -0.013909 -0.000519 22 H 0.000331 0.000001 -0.000026 0.001260 -0.005461 -0.000222 23 H -0.000033 0.000000 0.000003 0.000252 0.002315 0.000010 7 8 9 10 11 12 1 C -0.027188 0.000222 0.617685 -0.001487 0.000459 -0.007150 2 O 0.002926 -0.065003 -0.064999 0.004741 -0.003216 -0.003221 3 C 0.004033 0.617702 0.000222 -0.003500 -0.007134 0.000460 4 C -0.032105 -0.075325 0.003769 -0.004884 0.100148 -0.021749 5 C 0.358401 0.003770 -0.075324 -0.035192 -0.021730 0.100217 6 H -0.002851 0.000378 -0.000037 0.000438 -0.009786 0.000905 7 H 0.529916 -0.000037 0.000379 0.000776 0.000906 -0.009812 8 O -0.000037 7.975963 -0.000026 -0.003770 -0.003780 0.000038 9 O 0.000379 -0.000026 7.975965 0.000199 0.000038 -0.003782 10 C 0.000776 -0.003770 0.000199 4.893700 0.554847 -0.041907 11 C 0.000906 -0.003780 0.000038 0.554847 4.993778 -0.022911 12 C -0.009812 0.000038 -0.003782 -0.041907 -0.022911 4.993896 13 C 0.000441 0.000200 -0.003774 0.512714 -0.041899 0.554811 14 H 0.000009 0.000663 0.000002 0.375389 -0.050181 0.006151 15 H -0.000051 0.003967 0.000000 -0.039550 0.365952 0.000234 16 H -0.000375 0.000000 0.003974 0.007295 0.000234 0.365949 17 H -0.000099 0.000002 0.000664 -0.047156 0.006151 -0.050187 18 C -0.000520 0.000138 -0.000001 -0.029756 0.372973 -0.030924 19 H -0.000222 0.000006 0.000000 0.003518 -0.033872 0.001366 20 H 0.000010 -0.000002 0.000000 -0.005932 -0.034777 0.001435 21 C -0.003530 -0.000001 0.000138 -0.030185 -0.030929 0.372968 22 H 0.004594 0.000000 0.000006 0.000859 0.001367 -0.033882 23 H 0.000102 0.000000 -0.000002 0.001854 0.001435 -0.034771 13 14 15 16 17 18 1 C -0.003506 -0.000083 -0.000023 -0.000307 0.002222 0.000175 2 O 0.004750 -0.000614 0.000124 0.000124 -0.000615 -0.000004 3 C -0.001485 0.002218 -0.000305 -0.000023 -0.000083 0.000699 4 C -0.035212 0.000659 -0.015519 0.001780 -0.000044 -0.013878 5 C -0.004928 -0.000044 0.001776 -0.015543 0.000657 -0.011859 6 H 0.000775 -0.000099 -0.000374 -0.000051 0.000009 -0.003522 7 H 0.000441 0.000009 -0.000051 -0.000375 -0.000099 -0.000520 8 O 0.000200 0.000663 0.003967 0.000000 0.000002 0.000138 9 O -0.003774 0.000002 0.000000 0.003974 0.000664 -0.000001 10 C 0.512714 0.375389 -0.039550 0.007295 -0.047156 -0.029756 11 C -0.041899 -0.050181 0.365952 0.000234 0.006151 0.372973 12 C 0.554811 0.006151 0.000234 0.365949 -0.050187 -0.030924 13 C 4.893777 -0.047159 0.007293 -0.039556 0.375388 -0.030185 14 H -0.047159 0.558456 -0.007288 -0.000137 -0.006768 0.005460 15 H 0.007293 -0.007288 0.559061 -0.000004 -0.000137 -0.046237 16 H -0.039556 -0.000137 -0.000004 0.559068 -0.007291 0.004786 17 H 0.375388 -0.006768 -0.000137 -0.007291 0.558457 -0.000088 18 C -0.030185 0.005460 -0.046237 0.004786 -0.000088 5.059743 19 H 0.000859 -0.000161 -0.001214 -0.000150 0.000014 0.366296 20 H 0.001854 -0.000119 -0.000660 -0.000103 0.000000 0.375648 21 C -0.029757 -0.000088 0.004787 -0.046225 0.005461 0.330874 22 H 0.003519 0.000014 -0.000151 -0.001212 -0.000161 -0.029776 23 H -0.005933 0.000000 -0.000103 -0.000662 -0.000119 -0.031884 19 20 21 22 23 1 C -0.000026 0.000003 0.000702 0.000331 -0.000033 2 O 0.000001 0.000000 -0.000004 0.000001 0.000000 3 C 0.000331 -0.000033 0.000175 -0.000026 0.000003 4 C -0.005458 0.002313 -0.011863 0.001260 0.000252 5 C 0.001260 0.000252 -0.013909 -0.005461 0.002315 6 H 0.004589 0.000102 -0.000519 -0.000222 0.000010 7 H -0.000222 0.000010 -0.003530 0.004594 0.000102 8 O 0.000006 -0.000002 -0.000001 0.000000 0.000000 9 O 0.000000 0.000000 0.000138 0.000006 -0.000002 10 C 0.003518 -0.005932 -0.030185 0.000859 0.001854 11 C -0.033872 -0.034777 -0.030929 0.001367 0.001435 12 C 0.001366 0.001435 0.372968 -0.033882 -0.034771 13 C 0.000859 0.001854 -0.029757 0.003519 -0.005933 14 H -0.000161 -0.000119 -0.000088 0.000014 0.000000 15 H -0.001214 -0.000660 0.004787 -0.000151 -0.000103 16 H -0.000150 -0.000103 -0.046225 -0.001212 -0.000662 17 H 0.000014 0.000000 0.005461 -0.000161 -0.000119 18 C 0.366296 0.375648 0.330874 -0.029776 -0.031884 19 H 0.583653 -0.037344 -0.029773 -0.009459 0.004318 20 H -0.037344 0.567609 -0.031885 0.004318 -0.011492 21 C -0.029773 -0.031885 5.059745 0.366295 0.375648 22 H -0.009459 0.004318 0.366295 0.583670 -0.037341 23 H 0.004318 -0.011492 0.375648 -0.037341 0.567605 Mulliken charges: 1 1 C 0.630887 2 O -0.473011 3 C 0.630863 4 C -0.226676 5 C -0.226758 6 H 0.174270 7 H 0.174298 8 O -0.455103 9 O -0.455097 10 C -0.113013 11 C -0.138074 12 C -0.138136 13 C -0.112986 14 H 0.163721 15 H 0.168419 16 H 0.168428 17 H 0.163724 18 C -0.288160 19 H 0.151471 20 H 0.168804 21 C -0.288125 22 H 0.151457 23 H 0.168797 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.630887 2 O -0.473011 3 C 0.630863 4 C -0.052406 5 C -0.052461 8 O -0.455103 9 O -0.455097 10 C 0.050709 11 C 0.030345 12 C 0.030292 13 C 0.050738 18 C 0.032116 21 C 0.032129 APT charges: 1 1 C -0.381268 2 O -0.190686 3 C -0.381269 4 C -0.550850 5 C -0.550884 6 H 0.515165 7 H 0.515196 8 O 0.417025 9 O 0.417002 10 C -0.457453 11 C -0.499426 12 C -0.499523 13 C -0.457316 14 H 0.487970 15 H 0.496206 16 H 0.496159 17 H 0.487931 18 C -0.975077 19 H 0.425926 20 H 0.617184 21 C -0.975049 22 H 0.425876 23 H 0.617161 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.381268 2 O -0.190686 3 C -0.381269 4 C -0.035685 5 C -0.035688 8 O 0.417025 9 O 0.417002 10 C 0.030517 11 C -0.003220 12 C -0.003364 13 C 0.030615 18 C 0.068033 21 C 0.067988 Electronic spatial extent (au): = 1856.3017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6744 Y= -0.0004 Z= -1.5351 Tot= 5.8784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.3311 YY= -81.9325 ZZ= -69.4167 XY= -0.0014 XZ= -0.4775 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1044 YY= -4.7057 ZZ= 7.8101 XY= -0.0014 XZ= -0.4775 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0120 YYY= -0.0022 ZZZ= 1.0051 XYY= -26.2435 XXY= 0.0025 XXZ= -8.5219 XZZ= 7.8534 YZZ= 0.0007 YYZ= -1.1147 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.1689 YYYY= -841.7417 ZZZZ= -365.5800 XXXY= -0.0003 XXXZ= -6.2566 YYYX= -0.0114 YYYZ= 0.0016 ZZZX= 16.0735 ZZZY= 0.0010 XXYY= -377.2252 XXZZ= -268.0714 YYZZ= -181.5504 XXYZ= -0.0007 YYXZ= 1.4824 ZZXY= -0.0018 N-N= 8.246584072737D+02 E-N=-3.077045939902D+03 KE= 6.076196035659D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 172.670 0.002 224.636 -13.048 -0.012 165.991 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006962374 0.017170757 -0.009783087 2 8 0.010329299 0.000001502 0.009490372 3 6 -0.006953777 -0.017156414 -0.009753434 4 6 0.005171391 0.014218421 0.005965495 5 6 0.005197905 -0.014225246 0.005957902 6 1 -0.003410699 0.007214302 -0.009314601 7 1 -0.003404069 -0.007215896 -0.009308280 8 8 0.006655736 0.015215485 0.003909196 9 8 0.006656975 -0.015223249 0.003916130 10 6 -0.002772529 -0.005325896 0.009855610 11 6 -0.008607411 -0.001240186 -0.013601598 12 6 -0.008648477 0.001209839 -0.013649665 13 6 -0.002742071 0.005357915 0.009907138 14 1 0.005276428 0.005061559 0.007446632 15 1 0.000834606 0.009631339 -0.000547279 16 1 0.000830016 -0.009628096 -0.000556544 17 1 0.005276761 -0.005056710 0.007450478 18 6 0.006445064 -0.007067355 0.006911468 19 1 -0.000489556 0.003749495 -0.007778479 20 1 -0.007317957 0.003552138 0.002176040 21 6 0.006444332 0.007061358 0.006906627 22 1 -0.000492933 -0.003748441 -0.007776226 23 1 -0.007316659 -0.003556621 0.002176105 ------------------------------------------------------------------- Cartesian Forces: Max 0.017170757 RMS 0.007850047 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017429542 RMS 0.004351066 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02030 0.00149 0.00359 0.00822 0.01154 Eigenvalues --- 0.01424 0.01431 0.01568 0.01790 0.01874 Eigenvalues --- 0.01978 0.02399 0.02829 0.02874 0.03213 Eigenvalues --- 0.03611 0.03989 0.04114 0.04445 0.04471 Eigenvalues --- 0.04658 0.04859 0.05064 0.05285 0.06558 Eigenvalues --- 0.07126 0.07314 0.07753 0.08401 0.08559 Eigenvalues --- 0.10069 0.10509 0.11688 0.12058 0.12260 Eigenvalues --- 0.14121 0.14510 0.18010 0.19307 0.23414 Eigenvalues --- 0.24595 0.25305 0.26184 0.27609 0.28540 Eigenvalues --- 0.29725 0.34449 0.35254 0.35617 0.36350 Eigenvalues --- 0.36484 0.36762 0.38802 0.38812 0.39178 Eigenvalues --- 0.39303 0.40980 0.41055 0.45710 0.46861 Eigenvalues --- 0.47513 0.96996 0.97954 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 D67 1 -0.53177 -0.53161 0.16213 -0.16208 -0.15162 D46 D72 D59 D7 D15 1 0.15158 0.14318 -0.14314 -0.13930 0.13919 RFO step: Lambda0=3.237234967D-06 Lambda=-8.31438794D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03397030 RMS(Int)= 0.00027706 Iteration 2 RMS(Cart)= 0.00029660 RMS(Int)= 0.00009394 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63448 0.00638 0.00000 0.01081 0.01075 2.64524 R2 2.79835 0.00146 0.00000 -0.00257 -0.00255 2.79580 R3 2.25203 0.01704 0.00000 0.01810 0.01810 2.27013 R4 2.63458 0.00637 0.00000 0.01077 0.01071 2.64529 R5 2.79820 0.00148 0.00000 -0.00248 -0.00246 2.79575 R6 2.25204 0.01703 0.00000 0.01809 0.01809 2.27013 R7 2.58919 0.01705 0.00000 0.04038 0.04047 2.62967 R8 2.01271 0.01219 0.00000 0.02912 0.02912 2.04183 R9 4.21688 0.00771 0.00000 0.06046 0.06046 4.27734 R10 2.01273 0.01218 0.00000 0.02911 0.02911 2.04184 R11 4.21562 0.00772 0.00000 0.06087 0.06087 4.27649 R12 2.59040 0.01736 0.00000 0.03575 0.03577 2.62618 R13 2.63853 0.00480 0.00000 0.01267 0.01272 2.65125 R14 2.02614 0.01044 0.00000 0.02572 0.02572 2.05187 R15 2.02961 0.00966 0.00000 0.02401 0.02401 2.05362 R16 2.86803 0.00137 0.00000 -0.00448 -0.00451 2.86352 R17 2.59032 0.01743 0.00000 0.03586 0.03588 2.62620 R18 2.02962 0.00966 0.00000 0.02401 0.02401 2.05363 R19 2.86809 0.00136 0.00000 -0.00452 -0.00454 2.86354 R20 2.02615 0.01044 0.00000 0.02572 0.02572 2.05187 R21 2.04407 0.00858 0.00000 0.02377 0.02377 2.06784 R22 2.05032 0.00830 0.00000 0.02305 0.02305 2.07338 R23 2.94832 0.00309 0.00000 -0.00249 -0.00256 2.94576 R24 2.04408 0.00858 0.00000 0.02377 0.02377 2.06785 R25 2.05031 0.00830 0.00000 0.02306 0.02306 2.07337 A1 1.85214 0.00422 0.00000 0.02102 0.02107 1.87321 A2 2.13851 -0.00325 0.00000 -0.01224 -0.01226 2.12625 A3 2.29248 -0.00097 0.00000 -0.00878 -0.00880 2.28368 A4 1.93219 -0.00364 0.00000 -0.02318 -0.02316 1.90904 A5 1.85215 0.00421 0.00000 0.02100 0.02105 1.87320 A6 2.13845 -0.00324 0.00000 -0.01220 -0.01223 2.12622 A7 2.29254 -0.00097 0.00000 -0.00879 -0.00882 2.28372 A8 1.88801 -0.00243 0.00000 -0.01050 -0.01061 1.87741 A9 2.10287 0.00106 0.00000 -0.00425 -0.00483 2.09804 A10 1.64769 0.00478 0.00000 0.04274 0.04282 1.69051 A11 2.21573 0.00047 0.00000 -0.00099 -0.00117 2.21456 A12 1.87804 -0.00095 0.00000 -0.00714 -0.00708 1.87096 A13 1.55879 -0.00097 0.00000 0.00548 0.00556 1.56434 A14 1.88795 -0.00243 0.00000 -0.01048 -0.01058 1.87737 A15 2.10286 0.00106 0.00000 -0.00429 -0.00486 2.09799 A16 1.64771 0.00479 0.00000 0.04276 0.04285 1.69056 A17 2.21559 0.00048 0.00000 -0.00093 -0.00111 2.21448 A18 1.87840 -0.00096 0.00000 -0.00730 -0.00724 1.87116 A19 1.55894 -0.00097 0.00000 0.00545 0.00552 1.56445 A20 2.07489 -0.00166 0.00000 -0.00620 -0.00620 2.06869 A21 2.09497 0.00091 0.00000 0.00115 0.00115 2.09612 A22 2.08566 0.00066 0.00000 0.00429 0.00428 2.08995 A23 1.70894 0.00392 0.00000 0.01564 0.01566 1.72460 A24 1.71737 -0.00070 0.00000 -0.00010 -0.00007 1.71729 A25 1.63874 -0.00175 0.00000 0.00751 0.00756 1.64630 A26 2.07998 -0.00077 0.00000 -0.00286 -0.00293 2.07705 A27 2.09682 -0.00101 0.00000 -0.00796 -0.00810 2.08872 A28 2.03515 0.00117 0.00000 0.00151 0.00140 2.03655 A29 1.70919 0.00390 0.00000 0.01554 0.01556 1.72475 A30 1.71734 -0.00070 0.00000 -0.00010 -0.00007 1.71727 A31 1.63889 -0.00175 0.00000 0.00749 0.00755 1.64644 A32 2.07987 -0.00076 0.00000 -0.00279 -0.00287 2.07700 A33 2.09675 -0.00102 0.00000 -0.00794 -0.00808 2.08867 A34 2.03517 0.00116 0.00000 0.00146 0.00135 2.03653 A35 2.07490 -0.00167 0.00000 -0.00622 -0.00622 2.06868 A36 2.08567 0.00065 0.00000 0.00428 0.00427 2.08994 A37 2.09491 0.00093 0.00000 0.00120 0.00120 2.09611 A38 1.93123 -0.00072 0.00000 -0.00195 -0.00195 1.92928 A39 1.86466 -0.00043 0.00000 0.00228 0.00223 1.86689 A40 1.96302 0.00188 0.00000 0.00473 0.00469 1.96770 A41 1.86321 -0.00038 0.00000 -0.01511 -0.01511 1.84810 A42 1.93867 -0.00041 0.00000 0.00165 0.00163 1.94030 A43 1.89846 -0.00005 0.00000 0.00754 0.00755 1.90601 A44 1.96302 0.00186 0.00000 0.00471 0.00467 1.96769 A45 1.93121 -0.00072 0.00000 -0.00193 -0.00193 1.92928 A46 1.86469 -0.00042 0.00000 0.00227 0.00222 1.86690 A47 1.93864 -0.00040 0.00000 0.00166 0.00164 1.94028 A48 1.89846 -0.00005 0.00000 0.00755 0.00756 1.90602 A49 1.86325 -0.00038 0.00000 -0.01513 -0.01513 1.84812 D1 -0.14660 -0.00036 0.00000 -0.01220 -0.01210 -0.15870 D2 3.00444 -0.00062 0.00000 -0.01240 -0.01225 2.99219 D3 0.08762 0.00037 0.00000 0.00838 0.00840 0.09602 D4 2.84551 -0.00172 0.00000 -0.02906 -0.02888 2.81663 D5 -1.83531 0.00009 0.00000 0.00216 0.00226 -1.83305 D6 -3.06458 0.00066 0.00000 0.00860 0.00856 -3.05602 D7 -0.30670 -0.00143 0.00000 -0.02884 -0.02871 -0.33541 D8 1.29567 0.00037 0.00000 0.00238 0.00242 1.29809 D9 0.14651 0.00035 0.00000 0.01224 0.01213 0.15865 D10 -3.00455 0.00063 0.00000 0.01248 0.01233 -2.99222 D11 -0.08736 -0.00037 0.00000 -0.00848 -0.00850 -0.09587 D12 -2.84581 0.00172 0.00000 0.02915 0.02897 -2.81684 D13 1.83519 -0.00008 0.00000 -0.00210 -0.00220 1.83299 D14 3.06487 -0.00066 0.00000 -0.00876 -0.00872 3.05615 D15 0.30642 0.00143 0.00000 0.02888 0.02875 0.33517 D16 -1.29576 -0.00037 0.00000 -0.00238 -0.00242 -1.29818 D17 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00009 D18 -2.72624 0.00217 0.00000 0.04179 0.04185 -2.68439 D19 1.76091 0.00404 0.00000 0.04108 0.04108 1.80200 D20 2.72650 -0.00217 0.00000 -0.04184 -0.04191 2.68459 D21 0.00042 0.00000 0.00000 -0.00012 -0.00012 0.00030 D22 -1.79562 0.00188 0.00000 -0.00083 -0.00089 -1.79651 D23 -1.76108 -0.00404 0.00000 -0.04098 -0.04099 -1.80207 D24 1.79602 -0.00187 0.00000 0.00075 0.00080 1.79682 D25 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00002 D26 -0.94979 0.00140 0.00000 -0.00083 -0.00074 -0.95052 D27 1.16554 0.00142 0.00000 0.00018 0.00028 1.16582 D28 -3.06458 0.00215 0.00000 0.00322 0.00325 -3.06134 D29 0.98142 0.00037 0.00000 0.00224 0.00226 0.98368 D30 3.09675 0.00039 0.00000 0.00325 0.00328 3.10002 D31 -1.13337 0.00112 0.00000 0.00630 0.00624 -1.12713 D32 -3.05338 0.00026 0.00000 0.00164 0.00149 -3.05188 D33 -0.93805 0.00029 0.00000 0.00265 0.00251 -0.93554 D34 1.11501 0.00102 0.00000 0.00570 0.00548 1.12049 D35 0.94980 -0.00139 0.00000 0.00080 0.00070 0.95051 D36 -1.16546 -0.00142 0.00000 -0.00026 -0.00036 -1.16582 D37 3.06460 -0.00215 0.00000 -0.00325 -0.00327 3.06133 D38 -0.98142 -0.00036 0.00000 -0.00229 -0.00231 -0.98373 D39 -3.09669 -0.00039 0.00000 -0.00335 -0.00337 -3.10006 D40 1.13338 -0.00112 0.00000 -0.00634 -0.00629 1.12709 D41 3.05339 -0.00026 0.00000 -0.00170 -0.00156 3.05183 D42 0.93812 -0.00029 0.00000 -0.00276 -0.00261 0.93551 D43 -1.11500 -0.00102 0.00000 -0.00575 -0.00553 -1.12053 D44 -1.13107 0.00079 0.00000 -0.00079 -0.00077 -1.13184 D45 -2.95093 -0.00055 0.00000 -0.00941 -0.00940 -2.96033 D46 0.60040 0.00087 0.00000 0.01575 0.01568 0.61608 D47 1.75882 0.00047 0.00000 -0.00358 -0.00355 1.75527 D48 -0.06104 -0.00087 0.00000 -0.01220 -0.01218 -0.07322 D49 -2.79290 0.00056 0.00000 0.01296 0.01290 -2.77999 D50 0.00018 0.00000 0.00000 -0.00008 -0.00008 0.00010 D51 2.89122 -0.00027 0.00000 -0.00320 -0.00319 2.88803 D52 -2.89107 0.00027 0.00000 0.00315 0.00314 -2.88793 D53 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D54 -0.97322 0.00113 0.00000 -0.00080 -0.00086 -0.97408 D55 -2.99508 0.00220 0.00000 0.01687 0.01681 -2.97827 D56 1.20630 0.00145 0.00000 0.00341 0.00329 1.20959 D57 -2.74447 -0.00220 0.00000 -0.02217 -0.02215 -2.76662 D58 1.51686 -0.00114 0.00000 -0.00451 -0.00449 1.51237 D59 -0.56495 -0.00188 0.00000 -0.01797 -0.01800 -0.58295 D60 0.79669 -0.00038 0.00000 0.00328 0.00329 0.79998 D61 -1.22516 0.00068 0.00000 0.02095 0.02095 -1.20421 D62 2.97621 -0.00007 0.00000 0.00749 0.00744 2.98365 D63 1.13108 -0.00079 0.00000 0.00083 0.00081 1.13189 D64 -1.75861 -0.00047 0.00000 0.00352 0.00349 -1.75512 D65 2.95103 0.00055 0.00000 0.00942 0.00941 2.96044 D66 0.06134 0.00087 0.00000 0.01211 0.01209 0.07343 D67 -0.60070 -0.00087 0.00000 -0.01563 -0.01556 -0.61627 D68 2.79280 -0.00056 0.00000 -0.01294 -0.01288 2.77991 D69 -1.20645 -0.00145 0.00000 -0.00336 -0.00324 -1.20969 D70 0.97301 -0.00113 0.00000 0.00088 0.00094 0.97395 D71 2.99491 -0.00219 0.00000 -0.01681 -0.01675 2.97816 D72 0.56517 0.00188 0.00000 0.01790 0.01793 0.58310 D73 2.74463 0.00219 0.00000 0.02213 0.02211 2.76674 D74 -1.51665 0.00113 0.00000 0.00444 0.00442 -1.51223 D75 -2.97642 0.00007 0.00000 -0.00743 -0.00738 -2.98380 D76 -0.79695 0.00038 0.00000 -0.00319 -0.00320 -0.80016 D77 1.22495 -0.00068 0.00000 -0.02088 -0.02089 1.20406 D78 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00007 D79 -2.17546 -0.00015 0.00000 -0.00228 -0.00225 -2.17771 D80 2.06194 0.00058 0.00000 0.01061 0.01065 2.07259 D81 2.17535 0.00015 0.00000 0.00228 0.00225 2.17760 D82 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D83 -2.04581 0.00073 0.00000 0.01287 0.01289 -2.03293 D84 -2.06207 -0.00058 0.00000 -0.01059 -0.01064 -2.07272 D85 2.04573 -0.00073 0.00000 -0.01289 -0.01291 2.03282 D86 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 Item Value Threshold Converged? Maximum Force 0.017430 0.000450 NO RMS Force 0.004351 0.000300 NO Maximum Displacement 0.134869 0.001800 NO RMS Displacement 0.034040 0.001200 NO Predicted change in Energy=-4.333742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504708 -1.142203 -0.251700 2 8 0 2.074153 0.000119 0.322991 3 6 0 1.504593 1.142392 -0.251758 4 6 0 0.365843 0.695802 -1.083963 5 6 0 0.365844 -0.695756 -1.083878 6 1 0 -0.035355 1.344280 -1.849454 7 1 0 -0.035155 -1.344260 -1.849459 8 8 0 1.934488 2.242740 -0.033703 9 8 0 1.934694 -2.242515 -0.033646 10 6 0 -0.857329 0.701417 1.469901 11 6 0 -1.276054 1.365141 0.322973 12 6 0 -1.275656 -1.365216 0.322737 13 6 0 -0.857182 -0.701562 1.469809 14 1 0 -0.322321 1.240134 2.246121 15 1 0 -1.120884 2.438175 0.248776 16 1 0 -1.120330 -2.438227 0.248498 17 1 0 -0.322060 -1.240263 2.245961 18 6 0 -2.392600 0.779289 -0.517426 19 1 0 -2.353585 1.174549 -1.537055 20 1 0 -3.337102 1.140094 -0.091342 21 6 0 -2.392412 -0.779541 -0.517525 22 1 0 -2.353348 -1.174647 -1.537213 23 1 0 -3.336798 -1.140633 -0.091434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399799 0.000000 3 C 2.284595 1.399829 0.000000 4 C 2.316881 2.319875 1.479445 0.000000 5 C 1.479475 2.319880 2.316886 1.391559 0.000000 6 H 3.332748 3.313051 2.228190 1.080490 2.215584 7 H 2.228191 3.313015 3.332702 2.215545 1.080495 8 O 3.419075 2.275101 1.201301 2.440636 3.492602 9 O 1.201300 2.275092 3.419086 3.492587 2.440643 10 C 3.455729 3.225029 2.955883 2.831678 3.157536 11 C 3.788094 3.617620 2.848145 2.263473 2.987031 12 C 2.847830 3.617370 3.787866 2.986825 2.263021 13 C 2.955721 3.224946 3.455711 3.157558 2.831456 14 H 3.905467 3.313481 3.096218 3.443737 3.912816 15 H 4.468033 4.019688 2.970307 2.649984 3.715892 16 H 2.969966 4.019428 4.467807 3.715683 2.649554 17 H 3.095967 3.313337 3.905420 3.912794 3.443476 18 C 4.353360 4.611430 3.923077 2.817258 3.178936 19 H 4.680374 4.944080 4.066763 2.798174 3.331472 20 H 5.355158 5.545530 4.844352 3.859338 4.250562 21 C 3.922975 4.611350 4.353287 3.178909 2.817046 22 H 4.066717 4.944006 4.680253 3.331369 2.798008 23 H 4.844158 5.545400 5.355088 4.250548 3.859069 6 7 8 9 10 6 H 0.000000 7 H 2.688540 0.000000 8 O 2.825679 4.476944 0.000000 9 O 4.476979 2.825657 4.485254 0.000000 10 C 3.479516 3.984836 3.525725 4.326983 0.000000 11 C 2.501841 3.687837 3.347383 4.842649 1.389713 12 C 3.687564 2.501543 4.842460 3.347089 2.400408 13 C 3.984768 3.479415 4.326994 3.525548 1.402979 14 H 4.106937 4.851322 3.360952 4.735007 1.085802 15 H 2.603373 4.459620 3.074620 5.596890 2.139377 16 H 4.459364 2.603035 5.596695 3.074260 3.379106 17 H 4.851235 4.106774 4.734996 3.360663 2.158449 18 C 2.765884 3.441122 4.593404 5.300076 2.512487 19 H 2.345334 3.437603 4.667833 5.685587 3.391817 20 H 3.746222 4.490640 5.385982 6.263960 2.962970 21 C 3.440983 2.765794 5.300031 4.593286 2.915404 22 H 3.437379 2.345268 5.685473 4.667799 3.847132 23 H 4.490540 3.746060 6.263944 5.385732 3.461023 11 12 13 14 15 11 C 0.000000 12 C 2.730357 0.000000 13 C 2.400405 1.389724 0.000000 14 H 2.150286 3.375812 2.158453 0.000000 15 H 1.086731 3.807258 3.379113 2.462193 0.000000 16 H 3.807283 1.086733 2.139358 4.261179 4.876402 17 H 3.375813 2.150291 1.085802 2.480396 4.261194 18 C 1.515311 2.559754 2.915395 3.483622 2.226259 19 H 2.158033 3.327336 3.847109 4.294503 2.511075 20 H 2.114290 3.270719 3.461053 3.816103 2.590813 21 C 2.559757 1.515322 2.512471 4.000263 3.543684 22 H 3.327368 2.158043 3.391829 4.926444 4.214405 23 H 3.270673 2.114304 2.962897 4.496586 4.223018 16 17 18 19 20 16 H 0.000000 17 H 2.462156 0.000000 18 C 3.543687 4.000254 0.000000 19 H 4.214412 4.926421 1.094256 0.000000 20 H 4.223026 4.496617 1.097184 1.748880 0.000000 21 C 2.226258 3.483601 1.558830 2.204409 2.181529 22 H 2.511121 4.294513 2.204399 2.349196 2.901094 23 H 2.590760 3.816017 2.181531 2.901137 2.280727 21 22 23 21 C 0.000000 22 H 1.094257 0.000000 23 H 1.097181 1.748888 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.495436 -1.142250 -0.211422 2 8 0 2.051919 0.000064 0.375845 3 6 0 1.495383 1.142344 -0.211510 4 6 0 0.375515 0.695774 -1.068965 5 6 0 0.375477 -0.695785 -1.068863 6 1 0 -0.008449 1.344252 -1.843244 7 1 0 -0.008319 -1.344288 -1.843211 8 8 0 1.920323 2.242684 0.016090 9 8 0 1.920410 -2.242570 0.016206 10 6 0 -0.904458 0.701453 1.456909 11 6 0 -1.297414 1.365173 0.300897 12 6 0 -1.297083 -1.365184 0.300702 13 6 0 -0.904346 -0.701526 1.456837 14 1 0 -0.386927 1.240165 2.244891 15 1 0 -1.140597 2.438202 0.230175 16 1 0 -1.140163 -2.438200 0.229968 17 1 0 -0.386728 -1.240231 2.244768 18 6 0 -2.394904 0.779339 -0.564253 19 1 0 -2.333089 1.174585 -1.582759 20 1 0 -3.348689 1.140174 -0.159400 21 6 0 -2.394755 -0.779491 -0.564328 22 1 0 -2.332910 -1.174611 -1.582883 23 1 0 -3.348443 -1.140552 -0.159457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246842 0.8579046 0.6524682 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.3315297045 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= 215 RedAO= T EigKep= 8.05D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000004 0.008241 0.000010 Ang= 0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.683304484 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0091 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 0.000051227 0.000855763 -0.000927628 2 8 0.000618688 0.000000431 0.000345920 3 6 0.000050432 -0.000853723 -0.000925065 4 6 0.000389285 0.001369584 0.000776634 5 6 0.000398026 -0.001368664 0.000767745 6 1 0.000075119 0.000338294 -0.000797217 7 1 0.000074076 -0.000339249 -0.000794834 8 8 0.000328945 0.000701161 0.000133666 9 8 0.000329019 -0.000701974 0.000134639 10 6 -0.000498800 -0.000548772 0.000936065 11 6 -0.000649005 -0.000073606 -0.000965684 12 6 -0.000659090 0.000067045 -0.000965474 13 6 -0.000492612 0.000552188 0.000940549 14 1 0.000276079 0.000276994 0.000404204 15 1 -0.000145870 0.000541232 0.000092322 16 1 -0.000145995 -0.000540745 0.000090268 17 1 0.000275433 -0.000276756 0.000404656 18 6 0.000482947 -0.000631446 0.000676583 19 1 -0.000160639 0.000293160 -0.000427569 20 1 -0.000460066 0.000326371 -0.000074247 21 6 0.000484294 0.000632758 0.000675590 22 1 -0.000161380 -0.000293581 -0.000427182 23 1 -0.000460114 -0.000326466 -0.000073941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369584 RMS 0.000564209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001490721 RMS 0.000348998 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02028 0.00149 0.00359 0.00822 0.01153 Eigenvalues --- 0.01424 0.01446 0.01568 0.01790 0.01874 Eigenvalues --- 0.02002 0.02399 0.02829 0.02874 0.03194 Eigenvalues --- 0.03611 0.03984 0.04113 0.04444 0.04480 Eigenvalues --- 0.04653 0.04858 0.05060 0.05284 0.06555 Eigenvalues --- 0.07125 0.07313 0.07524 0.08400 0.08555 Eigenvalues --- 0.09954 0.10508 0.11683 0.12057 0.12260 Eigenvalues --- 0.14119 0.14509 0.18009 0.19240 0.23354 Eigenvalues --- 0.24588 0.25304 0.26183 0.27536 0.28532 Eigenvalues --- 0.29725 0.34450 0.35254 0.35551 0.36182 Eigenvalues --- 0.36484 0.36757 0.38767 0.38802 0.39178 Eigenvalues --- 0.39302 0.40945 0.40981 0.45708 0.46550 Eigenvalues --- 0.47345 0.96996 0.97810 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 D67 1 -0.53517 -0.53497 0.15959 -0.15952 -0.15041 D46 D72 D59 D7 D15 1 0.15036 0.14273 -0.14268 -0.13683 0.13672 RFO step: Lambda0=2.093037322D-06 Lambda=-1.49581662D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00859912 RMS(Int)= 0.00002657 Iteration 2 RMS(Cart)= 0.00003082 RMS(Int)= 0.00001217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64524 0.00032 0.00000 0.00045 0.00043 2.64567 R2 2.79580 0.00008 0.00000 -0.00010 -0.00009 2.79571 R3 2.27013 0.00078 0.00000 0.00087 0.00087 2.27099 R4 2.64529 0.00032 0.00000 0.00041 0.00040 2.64569 R5 2.79575 0.00008 0.00000 -0.00006 -0.00006 2.79569 R6 2.27013 0.00078 0.00000 0.00086 0.00086 2.27099 R7 2.62967 0.00149 0.00000 0.00415 0.00418 2.63384 R8 2.04183 0.00074 0.00000 0.00220 0.00220 2.04403 R9 4.27734 0.00127 0.00000 0.00980 0.00981 4.28715 R10 2.04184 0.00074 0.00000 0.00219 0.00219 2.04403 R11 4.27649 0.00128 0.00000 0.01035 0.01035 4.28684 R12 2.62618 0.00121 0.00000 0.00271 0.00272 2.62889 R13 2.65125 0.00008 0.00000 0.00040 0.00041 2.65166 R14 2.05187 0.00057 0.00000 0.00167 0.00167 2.05354 R15 2.05362 0.00051 0.00000 0.00148 0.00148 2.05510 R16 2.86352 0.00001 0.00000 -0.00053 -0.00053 2.86299 R17 2.62620 0.00122 0.00000 0.00271 0.00271 2.62891 R18 2.05363 0.00051 0.00000 0.00148 0.00148 2.05510 R19 2.86354 0.00001 0.00000 -0.00054 -0.00054 2.86300 R20 2.05187 0.00057 0.00000 0.00167 0.00167 2.05354 R21 2.06784 0.00049 0.00000 0.00165 0.00165 2.06949 R22 2.07338 0.00048 0.00000 0.00160 0.00160 2.07498 R23 2.94576 0.00002 0.00000 -0.00111 -0.00112 2.94465 R24 2.06785 0.00049 0.00000 0.00164 0.00164 2.06949 R25 2.07337 0.00048 0.00000 0.00161 0.00161 2.07498 A1 1.87321 0.00028 0.00000 0.00178 0.00179 1.87500 A2 2.12625 -0.00017 0.00000 -0.00062 -0.00063 2.12562 A3 2.28368 -0.00011 0.00000 -0.00115 -0.00116 2.28253 A4 1.90904 -0.00012 0.00000 -0.00170 -0.00171 1.90733 A5 1.87320 0.00028 0.00000 0.00178 0.00180 1.87500 A6 2.12622 -0.00017 0.00000 -0.00060 -0.00061 2.12561 A7 2.28372 -0.00011 0.00000 -0.00117 -0.00118 2.28254 A8 1.87741 -0.00022 0.00000 -0.00114 -0.00115 1.87625 A9 2.09804 -0.00005 0.00000 -0.00286 -0.00294 2.09510 A10 1.69051 0.00086 0.00000 0.01328 0.01327 1.70378 A11 2.21456 0.00006 0.00000 -0.00278 -0.00281 2.21175 A12 1.87096 -0.00019 0.00000 -0.00095 -0.00095 1.87001 A13 1.56434 -0.00012 0.00000 0.00325 0.00327 1.56761 A14 1.87737 -0.00023 0.00000 -0.00111 -0.00112 1.87625 A15 2.09799 -0.00005 0.00000 -0.00282 -0.00290 2.09509 A16 1.69056 0.00086 0.00000 0.01323 0.01323 1.70379 A17 2.21448 0.00006 0.00000 -0.00272 -0.00275 2.21173 A18 1.87116 -0.00019 0.00000 -0.00108 -0.00108 1.87008 A19 1.56445 -0.00012 0.00000 0.00315 0.00317 1.56762 A20 2.06869 -0.00011 0.00000 -0.00026 -0.00026 2.06843 A21 2.09612 0.00006 0.00000 -0.00012 -0.00012 2.09600 A22 2.08995 0.00004 0.00000 0.00051 0.00051 2.09046 A23 1.72460 0.00053 0.00000 0.00177 0.00177 1.72637 A24 1.71729 -0.00008 0.00000 0.00389 0.00389 1.72118 A25 1.64630 -0.00017 0.00000 0.00004 0.00004 1.64635 A26 2.07705 -0.00002 0.00000 -0.00063 -0.00063 2.07642 A27 2.08872 -0.00014 0.00000 -0.00088 -0.00088 2.08784 A28 2.03655 0.00004 0.00000 -0.00092 -0.00093 2.03562 A29 1.72475 0.00053 0.00000 0.00167 0.00166 1.72641 A30 1.71727 -0.00008 0.00000 0.00389 0.00389 1.72116 A31 1.64644 -0.00017 0.00000 -0.00004 -0.00003 1.64640 A32 2.07700 -0.00002 0.00000 -0.00059 -0.00060 2.07640 A33 2.08867 -0.00014 0.00000 -0.00085 -0.00085 2.08782 A34 2.03653 0.00004 0.00000 -0.00091 -0.00092 2.03561 A35 2.06868 -0.00011 0.00000 -0.00025 -0.00025 2.06843 A36 2.08994 0.00004 0.00000 0.00052 0.00052 2.09046 A37 2.09611 0.00006 0.00000 -0.00011 -0.00011 2.09600 A38 1.92928 -0.00005 0.00000 -0.00012 -0.00012 1.92916 A39 1.86689 -0.00001 0.00000 0.00052 0.00052 1.86741 A40 1.96770 0.00013 0.00000 0.00063 0.00063 1.96833 A41 1.84810 -0.00012 0.00000 -0.00335 -0.00335 1.84476 A42 1.94030 0.00002 0.00000 0.00045 0.00045 1.94075 A43 1.90601 0.00001 0.00000 0.00165 0.00165 1.90766 A44 1.96769 0.00013 0.00000 0.00064 0.00064 1.96833 A45 1.92928 -0.00005 0.00000 -0.00011 -0.00012 1.92917 A46 1.86690 -0.00001 0.00000 0.00051 0.00051 1.86741 A47 1.94028 0.00002 0.00000 0.00047 0.00046 1.94075 A48 1.90602 0.00001 0.00000 0.00164 0.00164 1.90766 A49 1.84812 -0.00012 0.00000 -0.00336 -0.00336 1.84476 D1 -0.15870 -0.00005 0.00000 -0.00210 -0.00210 -0.16080 D2 2.99219 -0.00016 0.00000 -0.00301 -0.00301 2.98919 D3 0.09602 0.00003 0.00000 0.00129 0.00129 0.09732 D4 2.81663 -0.00040 0.00000 -0.01340 -0.01338 2.80325 D5 -1.83305 -0.00004 0.00000 -0.00234 -0.00236 -1.83541 D6 -3.05602 0.00015 0.00000 0.00232 0.00231 -3.05370 D7 -0.33541 -0.00028 0.00000 -0.01237 -0.01236 -0.34777 D8 1.29809 0.00008 0.00000 -0.00132 -0.00133 1.29676 D9 0.15865 0.00005 0.00000 0.00215 0.00215 0.16080 D10 -2.99222 0.00016 0.00000 0.00304 0.00304 -2.98918 D11 -0.09587 -0.00003 0.00000 -0.00143 -0.00143 -0.09729 D12 -2.81684 0.00040 0.00000 0.01355 0.01353 -2.80331 D13 1.83299 0.00004 0.00000 0.00235 0.00237 1.83536 D14 3.05615 -0.00015 0.00000 -0.00243 -0.00243 3.05371 D15 0.33517 0.00028 0.00000 0.01254 0.01253 0.34770 D16 -1.29818 -0.00008 0.00000 0.00135 0.00136 -1.29682 D17 -0.00009 0.00000 0.00000 0.00008 0.00008 -0.00001 D18 -2.68439 0.00051 0.00000 0.01603 0.01603 -2.66836 D19 1.80200 0.00080 0.00000 0.01404 0.01403 1.81603 D20 2.68459 -0.00051 0.00000 -0.01617 -0.01616 2.66842 D21 0.00030 0.00000 0.00000 -0.00022 -0.00022 0.00008 D22 -1.79651 0.00028 0.00000 -0.00221 -0.00222 -1.79872 D23 -1.80207 -0.00080 0.00000 -0.01396 -0.01396 -1.81602 D24 1.79682 -0.00028 0.00000 0.00199 0.00199 1.79881 D25 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D26 -0.95052 -0.00009 0.00000 -0.00367 -0.00367 -0.95420 D27 1.16582 0.00001 0.00000 -0.00280 -0.00280 1.16302 D28 -3.06134 0.00000 0.00000 -0.00310 -0.00310 -3.06444 D29 0.98368 -0.00005 0.00000 -0.00013 -0.00012 0.98356 D30 3.10002 0.00005 0.00000 0.00074 0.00075 3.10078 D31 -1.12713 0.00004 0.00000 0.00045 0.00045 -1.12668 D32 -3.05188 -0.00008 0.00000 -0.00207 -0.00209 -3.05397 D33 -0.93554 0.00002 0.00000 -0.00120 -0.00121 -0.93675 D34 1.12049 0.00001 0.00000 -0.00149 -0.00151 1.11898 D35 0.95051 0.00009 0.00000 0.00367 0.00367 0.95418 D36 -1.16582 -0.00001 0.00000 0.00279 0.00279 -1.16303 D37 3.06133 0.00000 0.00000 0.00309 0.00309 3.06442 D38 -0.98373 0.00005 0.00000 0.00014 0.00014 -0.98359 D39 -3.10006 -0.00005 0.00000 -0.00074 -0.00075 -3.10080 D40 1.12709 -0.00004 0.00000 -0.00044 -0.00044 1.12665 D41 3.05183 0.00008 0.00000 0.00209 0.00211 3.05394 D42 0.93551 -0.00002 0.00000 0.00121 0.00122 0.93673 D43 -1.12053 -0.00001 0.00000 0.00151 0.00153 -1.11900 D44 -1.13184 0.00008 0.00000 -0.00019 -0.00019 -1.13203 D45 -2.96033 -0.00014 0.00000 -0.00569 -0.00569 -2.96602 D46 0.61608 0.00017 0.00000 0.00070 0.00070 0.61678 D47 1.75527 0.00005 0.00000 0.00049 0.00049 1.75576 D48 -0.07322 -0.00017 0.00000 -0.00501 -0.00501 -0.07824 D49 -2.77999 0.00014 0.00000 0.00138 0.00138 -2.77861 D50 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00002 D51 2.88803 -0.00003 0.00000 0.00058 0.00059 2.88862 D52 -2.88793 0.00003 0.00000 -0.00066 -0.00067 -2.88859 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -0.97408 0.00016 0.00000 0.00004 0.00003 -0.97405 D55 -2.97827 0.00033 0.00000 0.00377 0.00377 -2.97450 D56 1.20959 0.00025 0.00000 0.00102 0.00101 1.21060 D57 -2.76662 -0.00033 0.00000 -0.00188 -0.00188 -2.76850 D58 1.51237 -0.00015 0.00000 0.00186 0.00186 1.51423 D59 -0.58295 -0.00023 0.00000 -0.00090 -0.00090 -0.58385 D60 0.79998 -0.00001 0.00000 0.00430 0.00430 0.80428 D61 -1.20421 0.00016 0.00000 0.00803 0.00803 -1.19618 D62 2.98365 0.00008 0.00000 0.00528 0.00528 2.98893 D63 1.13189 -0.00008 0.00000 0.00018 0.00018 1.13207 D64 -1.75512 -0.00005 0.00000 -0.00058 -0.00058 -1.75570 D65 2.96044 0.00014 0.00000 0.00562 0.00562 2.96607 D66 0.07343 0.00017 0.00000 0.00486 0.00486 0.07830 D67 -0.61627 -0.00017 0.00000 -0.00056 -0.00056 -0.61683 D68 2.77991 -0.00014 0.00000 -0.00133 -0.00133 2.77859 D69 -1.20969 -0.00025 0.00000 -0.00094 -0.00093 -1.21063 D70 0.97395 -0.00016 0.00000 0.00007 0.00007 0.97402 D71 2.97816 -0.00033 0.00000 -0.00368 -0.00368 2.97448 D72 0.58310 0.00023 0.00000 0.00081 0.00081 0.58391 D73 2.76674 0.00032 0.00000 0.00182 0.00182 2.76856 D74 -1.51223 0.00015 0.00000 -0.00194 -0.00194 -1.51417 D75 -2.98380 -0.00008 0.00000 -0.00516 -0.00516 -2.98896 D76 -0.80016 0.00001 0.00000 -0.00415 -0.00415 -0.80431 D77 1.20406 -0.00016 0.00000 -0.00791 -0.00791 1.19615 D78 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00003 D79 -2.17771 -0.00005 0.00000 -0.00066 -0.00066 -2.17837 D80 2.07259 0.00008 0.00000 0.00217 0.00217 2.07476 D81 2.17760 0.00005 0.00000 0.00071 0.00071 2.17831 D82 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D83 -2.03293 0.00013 0.00000 0.00285 0.00285 -2.03008 D84 -2.07272 -0.00008 0.00000 -0.00211 -0.00212 -2.07483 D85 2.03282 -0.00013 0.00000 -0.00281 -0.00281 2.03001 D86 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.001491 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.034817 0.001800 NO RMS Displacement 0.008589 0.001200 NO Predicted change in Energy=-7.395799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517103 -1.141665 -0.259618 2 8 0 2.092578 0.000147 0.310621 3 6 0 1.516966 1.141904 -0.259619 4 6 0 0.368589 0.696939 -1.079318 5 6 0 0.368661 -0.696829 -1.079312 6 1 0 -0.030044 1.343704 -1.849228 7 1 0 -0.029855 -1.343623 -1.849261 8 8 0 1.950733 2.242507 -0.048096 9 8 0 1.950986 -2.242224 -0.048105 10 6 0 -0.867171 0.701508 1.476661 11 6 0 -1.281575 1.365586 0.326631 12 6 0 -1.281302 -1.365734 0.326487 13 6 0 -0.867041 -0.701688 1.476595 14 1 0 -0.335583 1.241156 2.255817 15 1 0 -1.130636 2.440230 0.255614 16 1 0 -1.130196 -2.440350 0.255397 17 1 0 -0.335356 -1.241310 2.255703 18 6 0 -2.395071 0.778980 -0.516778 19 1 0 -2.353596 1.174991 -1.536954 20 1 0 -3.341951 1.141812 -0.095535 21 6 0 -2.394933 -0.779260 -0.516841 22 1 0 -2.353421 -1.175179 -1.537051 23 1 0 -3.341734 -1.142294 -0.095595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400028 0.000000 3 C 2.283569 1.400039 0.000000 4 C 2.317641 2.321548 1.479416 0.000000 5 C 1.479424 2.321546 2.317637 1.393769 0.000000 6 H 3.331303 3.312947 2.227290 1.081653 2.217095 7 H 2.227292 3.312933 3.331285 2.217084 1.081655 8 O 3.418391 2.275297 1.201758 2.440364 3.493717 9 O 1.201758 2.275294 3.418396 3.493718 2.440366 10 C 3.478033 3.257555 2.982067 2.839041 3.164747 11 C 3.802972 3.639998 2.868023 2.268661 2.992242 12 C 2.867891 3.639910 3.802903 2.992165 2.268498 13 C 2.981973 3.257517 3.478040 3.164749 2.838952 14 H 3.929083 3.349605 3.125573 3.451834 3.921076 15 H 4.483967 4.043036 2.993479 2.658718 3.724387 16 H 2.993328 4.042937 4.483888 3.724299 2.658550 17 H 3.125440 3.349540 3.929078 3.921061 3.451728 18 C 4.365789 4.629272 3.937242 2.821524 3.183185 19 H 4.688368 4.956032 4.076019 2.801474 3.335240 20 H 5.371368 5.567986 4.861687 3.864434 4.256414 21 C 3.937198 4.629246 4.365775 3.183175 2.821457 22 H 4.076017 4.956025 4.688348 3.335219 2.801442 23 H 4.861605 5.567937 5.371353 4.256405 3.864346 6 7 8 9 10 6 H 0.000000 7 H 2.687326 0.000000 8 O 2.824076 4.475181 0.000000 9 O 4.475199 2.824071 4.484731 0.000000 10 C 3.489231 3.993171 3.555298 4.351146 0.000000 11 C 2.510213 3.693389 3.370048 4.858618 1.391151 12 C 3.693296 2.510078 4.858576 3.369902 2.401644 13 C 3.993156 3.489167 4.351186 3.555171 1.403196 14 H 4.117677 4.860681 3.396757 4.761343 1.086688 15 H 2.616110 4.467635 3.102607 5.613735 2.140917 16 H 4.467532 2.615941 5.613678 3.102426 3.381115 17 H 4.860655 4.117588 4.761373 3.396574 2.159693 18 C 2.772667 3.446041 4.609510 5.313712 2.512823 19 H 2.350504 3.441035 4.677984 5.694160 3.393453 20 H 3.752989 4.496990 5.406134 6.282446 2.964828 21 C 3.446002 2.772624 5.313719 4.609445 2.915610 22 H 3.440975 2.350491 5.694147 4.677977 3.848812 23 H 4.496966 3.752922 6.282462 5.406014 3.463388 11 12 13 14 15 11 C 0.000000 12 C 2.731320 0.000000 13 C 2.401641 1.391157 0.000000 14 H 2.152242 3.378250 2.159694 0.000000 15 H 1.087514 3.809604 3.381113 2.463880 0.000000 16 H 3.809611 1.087514 2.140916 4.264572 4.880580 17 H 3.378248 2.152247 1.086688 2.482466 4.264571 18 C 1.515031 2.559565 2.915611 3.484593 2.226014 19 H 2.158357 3.328289 3.848798 4.296728 2.511924 20 H 2.115053 3.272944 3.463418 3.817981 2.588264 21 C 2.559565 1.515033 2.512819 4.001330 3.544044 22 H 3.328311 2.158361 3.393462 4.929117 4.216638 23 H 3.272917 2.115055 2.964796 4.499657 4.224545 16 17 18 19 20 16 H 0.000000 17 H 2.463877 0.000000 18 C 3.544044 4.001331 0.000000 19 H 4.216624 4.929102 1.095127 0.000000 20 H 4.224559 4.499690 1.098033 1.748037 0.000000 21 C 2.226012 3.484587 1.558240 2.204866 2.182856 22 H 2.511933 4.296736 2.204865 2.350170 2.902345 23 H 2.588251 3.817946 2.182856 2.902368 2.284106 21 22 23 21 C 0.000000 22 H 1.095127 0.000000 23 H 1.098032 1.748039 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.505697 -1.141775 -0.207797 2 8 0 2.064811 0.000006 0.378551 3 6 0 1.505708 1.141793 -0.207825 4 6 0 0.381056 0.696893 -1.059817 5 6 0 0.381037 -0.696875 -1.059795 6 1 0 0.004500 1.343674 -1.840748 7 1 0 0.004516 -1.343652 -1.840749 8 8 0 1.933361 2.242371 0.015927 9 8 0 1.933324 -2.242360 0.015969 10 6 0 -0.926826 0.701571 1.460019 11 6 0 -1.308346 1.365663 0.298673 12 6 0 -1.308246 -1.365657 0.298564 13 6 0 -0.926787 -0.701624 1.459972 14 1 0 -0.417556 1.241194 2.253960 15 1 0 -1.155380 2.440296 0.231962 16 1 0 -1.155250 -2.440284 0.231806 17 1 0 -0.417487 -1.241272 2.253876 18 6 0 -2.397466 0.779119 -0.576027 19 1 0 -2.326997 1.175115 -1.594617 20 1 0 -3.355909 1.142017 -0.181861 21 6 0 -2.397428 -0.779121 -0.576070 22 1 0 -2.326972 -1.175055 -1.594685 23 1 0 -3.355838 -1.142089 -0.181891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240164 0.8498079 0.6479148 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7225447627 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= 215 RedAO= T EigKep= 8.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000004 0.002081 0.000016 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.683392365 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 0.000066772 -0.000045899 -0.000045343 2 8 0.000074387 0.000000272 -0.000061621 3 6 0.000065229 0.000047000 -0.000044127 4 6 0.000103854 0.000042436 0.000030108 5 6 0.000103068 -0.000042979 0.000027529 6 1 -0.000008818 -0.000028704 -0.000014934 7 1 -0.000008327 0.000028709 -0.000014763 8 8 0.000017841 -0.000011691 -0.000012933 9 8 0.000017835 0.000011504 -0.000012892 10 6 -0.000115060 -0.000012925 0.000059509 11 6 -0.000061565 -0.000003159 0.000040470 12 6 -0.000063266 0.000002221 0.000042283 13 6 -0.000115783 0.000012617 0.000059768 14 1 -0.000025115 -0.000012765 -0.000012571 15 1 -0.000014329 -0.000017265 0.000008338 16 1 -0.000014473 0.000017415 0.000008458 17 1 -0.000025297 0.000012728 -0.000012553 18 6 -0.000001858 -0.000007731 -0.000001569 19 1 0.000000009 0.000002850 0.000002064 20 1 0.000003476 0.000006348 -0.000023072 21 6 -0.000002095 0.000008175 -0.000001286 22 1 0.000000138 -0.000002773 0.000002079 23 1 0.000003378 -0.000006384 -0.000022943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115783 RMS 0.000039245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223766 RMS 0.000048681 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02002 0.00149 0.00359 0.00822 0.01145 Eigenvalues --- 0.01424 0.01492 0.01568 0.01789 0.01874 Eigenvalues --- 0.02060 0.02399 0.02772 0.02873 0.03098 Eigenvalues --- 0.03611 0.03962 0.04113 0.04444 0.04486 Eigenvalues --- 0.04591 0.04857 0.05057 0.05278 0.06553 Eigenvalues --- 0.06765 0.07148 0.07313 0.08400 0.08542 Eigenvalues --- 0.09786 0.10504 0.11680 0.12057 0.12260 Eigenvalues --- 0.14118 0.14508 0.18008 0.19200 0.23312 Eigenvalues --- 0.24592 0.25304 0.26183 0.27518 0.28530 Eigenvalues --- 0.29724 0.34447 0.35254 0.35544 0.36152 Eigenvalues --- 0.36484 0.36757 0.38771 0.38802 0.39178 Eigenvalues --- 0.39299 0.40949 0.40981 0.45708 0.46555 Eigenvalues --- 0.47337 0.96996 0.97811 Eigenvectors required to have negative eigenvalues: R11 R9 D67 D46 D18 1 -0.54293 -0.54211 -0.15291 0.15270 0.14958 D20 D72 D59 D68 D49 1 -0.14934 0.14510 -0.14494 -0.13605 0.13594 RFO step: Lambda0=5.558352983D-07 Lambda=-6.27415507D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239745 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64567 0.00000 0.00000 0.00003 0.00003 2.64570 R2 2.79571 0.00004 0.00000 0.00012 0.00012 2.79583 R3 2.27099 -0.00001 0.00000 -0.00004 -0.00004 2.27096 R4 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R5 2.79569 0.00004 0.00000 0.00014 0.00014 2.79583 R6 2.27099 -0.00001 0.00000 -0.00004 -0.00004 2.27096 R7 2.63384 0.00008 0.00000 0.00046 0.00047 2.63431 R8 2.04403 0.00000 0.00000 0.00006 0.00006 2.04409 R9 4.28715 0.00022 0.00000 -0.00036 -0.00036 4.28679 R10 2.04403 0.00000 0.00000 0.00006 0.00006 2.04409 R11 4.28684 0.00022 0.00000 -0.00011 -0.00011 4.28673 R12 2.62889 0.00000 0.00000 0.00023 0.00023 2.62912 R13 2.65166 -0.00002 0.00000 -0.00022 -0.00022 2.65143 R14 2.05354 -0.00002 0.00000 0.00000 0.00000 2.05354 R15 2.05510 -0.00002 0.00000 -0.00002 -0.00002 2.05508 R16 2.86299 -0.00002 0.00000 0.00007 0.00007 2.86307 R17 2.62891 0.00000 0.00000 0.00022 0.00022 2.62912 R18 2.05510 -0.00002 0.00000 -0.00002 -0.00002 2.05508 R19 2.86300 -0.00002 0.00000 0.00007 0.00007 2.86307 R20 2.05354 -0.00002 0.00000 0.00000 0.00000 2.05354 R21 2.06949 -0.00001 0.00000 0.00001 0.00001 2.06950 R22 2.07498 -0.00001 0.00000 0.00000 0.00000 2.07499 R23 2.94465 -0.00006 0.00000 -0.00004 -0.00004 2.94460 R24 2.06949 -0.00001 0.00000 0.00001 0.00001 2.06950 R25 2.07498 -0.00001 0.00000 0.00001 0.00001 2.07499 A1 1.87500 0.00002 0.00000 0.00014 0.00014 1.87514 A2 2.12562 -0.00001 0.00000 -0.00003 -0.00003 2.12559 A3 2.28253 0.00000 0.00000 -0.00011 -0.00011 2.28242 A4 1.90733 0.00000 0.00000 0.00001 0.00001 1.90734 A5 1.87500 0.00002 0.00000 0.00014 0.00014 1.87514 A6 2.12561 -0.00001 0.00000 -0.00002 -0.00002 2.12559 A7 2.28254 0.00000 0.00000 -0.00012 -0.00012 2.28242 A8 1.87625 -0.00002 0.00000 -0.00009 -0.00009 1.87616 A9 2.09510 -0.00003 0.00000 -0.00033 -0.00033 2.09477 A10 1.70378 0.00017 0.00000 0.00392 0.00391 1.70770 A11 2.21175 0.00001 0.00000 -0.00091 -0.00091 2.21084 A12 1.87001 -0.00003 0.00000 -0.00005 -0.00005 1.86996 A13 1.56761 -0.00006 0.00000 -0.00065 -0.00065 1.56697 A14 1.87625 -0.00002 0.00000 -0.00009 -0.00009 1.87616 A15 2.09509 -0.00003 0.00000 -0.00032 -0.00032 2.09477 A16 1.70379 0.00017 0.00000 0.00391 0.00391 1.70769 A17 2.21173 0.00001 0.00000 -0.00089 -0.00089 2.21084 A18 1.87008 -0.00003 0.00000 -0.00010 -0.00010 1.86997 A19 1.56762 -0.00006 0.00000 -0.00066 -0.00066 1.56696 A20 2.06843 -0.00001 0.00000 -0.00006 -0.00006 2.06837 A21 2.09600 0.00001 0.00000 0.00002 0.00002 2.09602 A22 2.09046 0.00000 0.00000 0.00008 0.00008 2.09054 A23 1.72637 0.00011 0.00000 0.00106 0.00106 1.72742 A24 1.72118 -0.00002 0.00000 0.00053 0.00053 1.72171 A25 1.64635 -0.00005 0.00000 -0.00019 -0.00019 1.64615 A26 2.07642 0.00001 0.00000 -0.00009 -0.00009 2.07633 A27 2.08784 -0.00002 0.00000 -0.00037 -0.00037 2.08747 A28 2.03562 -0.00001 0.00000 -0.00016 -0.00016 2.03546 A29 1.72641 0.00011 0.00000 0.00102 0.00102 1.72743 A30 1.72116 -0.00002 0.00000 0.00054 0.00054 1.72170 A31 1.64640 -0.00005 0.00000 -0.00024 -0.00024 1.64617 A32 2.07640 0.00001 0.00000 -0.00008 -0.00008 2.07633 A33 2.08782 -0.00002 0.00000 -0.00035 -0.00035 2.08747 A34 2.03561 -0.00001 0.00000 -0.00015 -0.00015 2.03546 A35 2.06843 -0.00001 0.00000 -0.00006 -0.00006 2.06837 A36 2.09046 0.00000 0.00000 0.00008 0.00008 2.09054 A37 2.09600 0.00001 0.00000 0.00002 0.00002 2.09602 A38 1.92916 0.00000 0.00000 0.00002 0.00002 1.92919 A39 1.86741 0.00000 0.00000 0.00003 0.00003 1.86744 A40 1.96833 0.00000 0.00000 -0.00006 -0.00006 1.96827 A41 1.84476 0.00000 0.00000 -0.00016 -0.00016 1.84460 A42 1.94075 0.00001 0.00000 0.00005 0.00005 1.94080 A43 1.90766 0.00000 0.00000 0.00010 0.00010 1.90776 A44 1.96833 0.00000 0.00000 -0.00006 -0.00006 1.96827 A45 1.92917 0.00000 0.00000 0.00002 0.00002 1.92919 A46 1.86741 0.00000 0.00000 0.00003 0.00003 1.86744 A47 1.94075 0.00001 0.00000 0.00006 0.00006 1.94080 A48 1.90766 0.00000 0.00000 0.00010 0.00010 1.90776 A49 1.84476 0.00000 0.00000 -0.00016 -0.00016 1.84460 D1 -0.16080 0.00002 0.00000 0.00064 0.00064 -0.16017 D2 2.98919 -0.00002 0.00000 0.00005 0.00005 2.98924 D3 0.09732 -0.00001 0.00000 -0.00040 -0.00040 0.09692 D4 2.80325 -0.00007 0.00000 -0.00326 -0.00326 2.79999 D5 -1.83541 -0.00004 0.00000 -0.00178 -0.00178 -1.83719 D6 -3.05370 0.00004 0.00000 0.00026 0.00026 -3.05344 D7 -0.34777 -0.00002 0.00000 -0.00260 -0.00260 -0.35037 D8 1.29676 0.00001 0.00000 -0.00112 -0.00112 1.29563 D9 0.16080 -0.00002 0.00000 -0.00063 -0.00063 0.16017 D10 -2.98918 0.00003 0.00000 -0.00005 -0.00005 -2.98923 D11 -0.09729 0.00001 0.00000 0.00037 0.00037 -0.09692 D12 -2.80331 0.00007 0.00000 0.00331 0.00331 -2.80001 D13 1.83536 0.00004 0.00000 0.00181 0.00181 1.83717 D14 3.05371 -0.00004 0.00000 -0.00028 -0.00028 3.05344 D15 0.34770 0.00002 0.00000 0.00266 0.00266 0.35035 D16 -1.29682 -0.00001 0.00000 0.00116 0.00116 -1.29566 D17 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D18 -2.66836 0.00007 0.00000 0.00291 0.00291 -2.66545 D19 1.81603 0.00017 0.00000 0.00432 0.00432 1.82035 D20 2.66842 -0.00007 0.00000 -0.00296 -0.00296 2.66546 D21 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00001 D22 -1.79872 0.00009 0.00000 0.00134 0.00134 -1.79738 D23 -1.81602 -0.00017 0.00000 -0.00432 -0.00432 -1.82034 D24 1.79881 -0.00009 0.00000 -0.00142 -0.00142 1.79739 D25 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 -0.95420 -0.00007 0.00000 -0.00176 -0.00176 -0.95596 D27 1.16302 -0.00003 0.00000 -0.00142 -0.00142 1.16160 D28 -3.06444 -0.00006 0.00000 -0.00153 -0.00154 -3.06597 D29 0.98356 -0.00003 0.00000 -0.00038 -0.00038 0.98318 D30 3.10078 0.00001 0.00000 -0.00004 -0.00004 3.10074 D31 -1.12668 -0.00002 0.00000 -0.00015 -0.00015 -1.12683 D32 -3.05397 -0.00005 0.00000 -0.00162 -0.00162 -3.05559 D33 -0.93675 -0.00001 0.00000 -0.00128 -0.00128 -0.93803 D34 1.11898 -0.00004 0.00000 -0.00139 -0.00140 1.11758 D35 0.95418 0.00007 0.00000 0.00178 0.00178 0.95596 D36 -1.16303 0.00003 0.00000 0.00143 0.00143 -1.16160 D37 3.06442 0.00006 0.00000 0.00154 0.00155 3.06597 D38 -0.98359 0.00003 0.00000 0.00041 0.00041 -0.98319 D39 -3.10080 -0.00001 0.00000 0.00006 0.00006 -3.10075 D40 1.12665 0.00002 0.00000 0.00017 0.00017 1.12682 D41 3.05394 0.00004 0.00000 0.00165 0.00165 3.05559 D42 0.93673 0.00001 0.00000 0.00130 0.00130 0.93803 D43 -1.11900 0.00003 0.00000 0.00141 0.00141 -1.11759 D44 -1.13203 0.00003 0.00000 0.00056 0.00056 -1.13147 D45 -2.96602 -0.00001 0.00000 -0.00069 -0.00069 -2.96671 D46 0.61678 0.00003 0.00000 0.00088 0.00088 0.61766 D47 1.75576 0.00002 0.00000 0.00071 0.00071 1.75647 D48 -0.07824 -0.00002 0.00000 -0.00054 -0.00054 -0.07877 D49 -2.77861 0.00002 0.00000 0.00103 0.00103 -2.77759 D50 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D51 2.88862 -0.00001 0.00000 0.00014 0.00014 2.88875 D52 -2.88859 0.00001 0.00000 -0.00016 -0.00016 -2.88875 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -0.97405 0.00005 0.00000 0.00017 0.00017 -0.97388 D55 -2.97450 0.00006 0.00000 0.00032 0.00032 -2.97418 D56 1.21060 0.00006 0.00000 0.00021 0.00021 1.21082 D57 -2.76850 -0.00004 0.00000 -0.00087 -0.00087 -2.76937 D58 1.51423 -0.00004 0.00000 -0.00072 -0.00072 1.51351 D59 -0.58385 -0.00003 0.00000 -0.00083 -0.00083 -0.58468 D60 0.80428 0.00000 0.00000 0.00064 0.00064 0.80491 D61 -1.19618 0.00000 0.00000 0.00079 0.00079 -1.19539 D62 2.98893 0.00001 0.00000 0.00068 0.00068 2.98961 D63 1.13207 -0.00003 0.00000 -0.00059 -0.00059 1.13148 D64 -1.75570 -0.00002 0.00000 -0.00076 -0.00076 -1.75646 D65 2.96607 0.00001 0.00000 0.00065 0.00065 2.96672 D66 0.07830 0.00002 0.00000 0.00049 0.00049 0.07878 D67 -0.61683 -0.00003 0.00000 -0.00084 -0.00084 -0.61767 D68 2.77859 -0.00002 0.00000 -0.00100 -0.00100 2.77758 D69 -1.21063 -0.00006 0.00000 -0.00019 -0.00019 -1.21082 D70 0.97402 -0.00005 0.00000 -0.00014 -0.00014 0.97388 D71 2.97448 -0.00005 0.00000 -0.00030 -0.00030 2.97418 D72 0.58391 0.00003 0.00000 0.00078 0.00078 0.58469 D73 2.76856 0.00004 0.00000 0.00083 0.00083 2.76939 D74 -1.51417 0.00004 0.00000 0.00067 0.00067 -1.51349 D75 -2.98896 -0.00001 0.00000 -0.00065 -0.00065 -2.98961 D76 -0.80431 0.00000 0.00000 -0.00060 -0.00060 -0.80491 D77 1.19615 0.00000 0.00000 -0.00076 -0.00076 1.19539 D78 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D79 -2.17837 0.00000 0.00000 -0.00001 -0.00001 -2.17838 D80 2.07476 0.00000 0.00000 0.00009 0.00009 2.07486 D81 2.17831 0.00000 0.00000 0.00005 0.00005 2.17836 D82 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D83 -2.03008 0.00000 0.00000 0.00012 0.00012 -2.02996 D84 -2.07483 0.00000 0.00000 -0.00005 -0.00005 -2.07488 D85 2.03001 0.00000 0.00000 -0.00007 -0.00007 2.02994 D86 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.010540 0.001800 NO RMS Displacement 0.002396 0.001200 NO Predicted change in Energy=-2.859175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520237 -1.141671 -0.261853 2 8 0 2.098155 0.000154 0.305920 3 6 0 1.520082 1.141927 -0.261809 4 6 0 0.368616 0.697074 -1.077357 5 6 0 0.368711 -0.696940 -1.077386 6 1 0 -0.030849 1.343080 -1.847516 7 1 0 -0.030658 -1.342966 -1.847579 8 8 0 1.954733 2.242504 -0.052081 9 8 0 1.955031 -2.242200 -0.052167 10 6 0 -0.870084 0.701446 1.478387 11 6 0 -1.282370 1.365492 0.327433 12 6 0 -1.282156 -1.365669 0.327344 13 6 0 -0.869974 -0.701632 1.478342 14 1 0 -0.340083 1.241169 2.258571 15 1 0 -1.131855 2.440223 0.256974 16 1 0 -1.131479 -2.440372 0.256819 17 1 0 -0.339888 -1.241323 2.258491 18 6 0 -2.395128 0.778961 -0.517070 19 1 0 -2.352709 1.175017 -1.537195 20 1 0 -3.342401 1.141917 -0.096810 21 6 0 -2.395012 -0.779256 -0.517115 22 1 0 -2.352543 -1.175246 -1.537264 23 1 0 -3.342225 -1.142379 -0.096866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400043 0.000000 3 C 2.283598 1.400046 0.000000 4 C 2.317814 2.321736 1.479489 0.000000 5 C 1.479490 2.321735 2.317812 1.394015 0.000000 6 H 3.330794 3.312612 2.227177 1.081685 2.216852 7 H 2.227178 3.312609 3.330789 2.216851 1.081685 8 O 3.418396 2.275273 1.201739 2.440350 3.493858 9 O 1.201739 2.275272 3.418397 3.493860 2.440351 10 C 3.484128 3.267557 2.989181 2.840110 3.165766 11 C 3.806275 3.645896 2.872442 2.268473 2.992192 12 C 2.872409 3.645879 3.806268 2.992180 2.268441 13 C 2.989151 3.267547 3.484136 3.165767 2.840090 14 H 3.935893 3.361245 3.134067 3.453506 3.922661 15 H 4.486952 4.048369 2.997913 2.659025 3.724783 16 H 2.997873 4.048347 4.486938 3.724766 2.658990 17 H 3.134028 3.361228 3.935896 3.922657 3.453482 18 C 4.368529 4.633945 3.940276 2.821154 3.182930 19 H 4.689696 4.958585 4.077526 2.800980 3.334932 20 H 5.374687 5.573640 4.865282 3.864065 4.256204 21 C 3.940263 4.633941 4.368533 3.182932 2.821142 22 H 4.077527 4.958589 4.689701 3.334936 2.800979 23 H 4.865260 5.573630 5.374690 4.256206 3.864050 6 7 8 9 10 6 H 0.000000 7 H 2.686047 0.000000 8 O 2.824019 4.474504 0.000000 9 O 4.474509 2.824020 4.484703 0.000000 10 C 3.489648 3.993283 3.563255 4.357628 0.000000 11 C 2.509424 3.692318 3.375206 4.862129 1.391270 12 C 3.692304 2.509393 4.862131 3.375161 2.401597 13 C 3.993284 3.489629 4.357649 3.563209 1.403078 14 H 4.118976 4.861478 3.407046 4.768744 1.086687 15 H 2.616259 4.467023 3.108317 5.616895 2.140962 16 H 4.467004 2.616218 5.616890 3.108261 3.381062 17 H 4.861475 4.118952 4.768761 3.406985 2.159634 18 C 2.770944 3.444350 4.612967 5.316712 2.512692 19 H 2.348526 3.439258 4.679652 5.695551 3.393551 20 H 3.751241 4.495273 5.410445 6.286256 2.964391 21 C 3.444349 2.770933 5.316725 4.612943 2.915461 22 H 3.439256 2.348526 5.695560 4.679646 3.848871 23 H 4.495274 3.751227 6.286270 5.410409 3.463032 11 12 13 14 15 11 C 0.000000 12 C 2.731161 0.000000 13 C 2.401596 1.391271 0.000000 14 H 2.152360 3.378276 2.159634 0.000000 15 H 1.087504 3.809508 3.381061 2.463945 0.000000 16 H 3.809509 1.087504 2.140963 4.264630 4.880595 17 H 3.378275 2.152361 1.086687 2.482493 4.264629 18 C 1.515070 2.559527 2.915463 3.484398 2.225937 19 H 2.158413 3.328314 3.848867 4.296845 2.512026 20 H 2.115111 3.272996 3.463044 3.817274 2.587909 21 C 2.559527 1.515070 2.512691 4.001160 3.543984 22 H 3.328321 2.158414 3.393553 4.929242 4.216750 23 H 3.272988 2.115112 2.964382 4.499138 4.224449 16 17 18 19 20 16 H 0.000000 17 H 2.463945 0.000000 18 C 3.543984 4.001162 0.000000 19 H 4.216744 4.929237 1.095133 0.000000 20 H 4.224456 4.499150 1.098035 1.747941 0.000000 21 C 2.225937 3.484397 1.558217 2.204889 2.182913 22 H 2.512026 4.296847 2.204889 2.350263 2.902408 23 H 2.587910 3.817266 2.182913 2.902415 2.284296 21 22 23 21 C 0.000000 22 H 1.095133 0.000000 23 H 1.098035 1.747941 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.508251 -1.141801 -0.206791 2 8 0 2.068947 -0.000007 0.378058 3 6 0 1.508267 1.141797 -0.206794 4 6 0 0.381774 0.697013 -1.056539 5 6 0 0.381765 -0.697001 -1.056539 6 1 0 0.005662 1.343033 -1.838357 7 1 0 0.005653 -1.343013 -1.838365 8 8 0 1.936508 2.242346 0.015869 9 8 0 1.936470 -2.242358 0.015876 10 6 0 -0.933105 0.701531 1.460860 11 6 0 -1.310596 1.365584 0.298033 12 6 0 -1.310586 -1.365577 0.298001 13 6 0 -0.933099 -0.701547 1.460844 14 1 0 -0.426727 1.241231 2.256596 15 1 0 -1.157953 2.440302 0.232105 16 1 0 -1.157940 -2.440293 0.232052 17 1 0 -0.426718 -1.241262 2.256567 18 6 0 -2.397541 0.779118 -0.579489 19 1 0 -2.324481 1.175150 -1.597888 20 1 0 -3.356977 1.142154 -0.187867 21 6 0 -2.397540 -0.779099 -0.579502 22 1 0 -2.324490 -1.175113 -1.597908 23 1 0 -3.356972 -1.142142 -0.187876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240465 0.8479394 0.6468319 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3993528624 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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000533 0.000004 Ang= 0.06 deg. 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) = -612.683396561 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 0.000001149 -0.000018930 0.000014486 2 8 0.000010196 0.000000112 -0.000011530 3 6 0.000000644 0.000019165 0.000014967 4 6 0.000012377 -0.000031343 -0.000002985 5 6 0.000011863 0.000030915 -0.000003264 6 1 -0.000000616 -0.000004530 0.000018373 7 1 -0.000000381 0.000004605 0.000018292 8 8 0.000000851 -0.000007107 0.000004564 9 8 0.000000927 0.000007081 0.000004490 10 6 -0.000015945 0.000011100 -0.000008675 11 6 -0.000002875 -0.000003599 0.000023363 12 6 -0.000002960 0.000003657 0.000023703 13 6 -0.000016587 -0.000011234 -0.000008582 14 1 -0.000017391 -0.000006292 -0.000006685 15 1 0.000003421 -0.000010984 -0.000006134 16 1 0.000003327 0.000011022 -0.000006017 17 1 -0.000017438 0.000006282 -0.000006695 18 6 -0.000002093 0.000009615 -0.000023396 19 1 0.000007282 -0.000004132 0.000001836 20 1 0.000009566 -0.000005764 -0.000009360 21 6 -0.000002208 -0.000009536 -0.000023220 22 1 0.000007335 0.000004160 0.000001822 23 1 0.000009555 0.000005737 -0.000009352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031343 RMS 0.000011765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021016 RMS 0.000007045 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01913 0.00149 0.00359 0.00822 0.01131 Eigenvalues --- 0.01424 0.01542 0.01568 0.01786 0.01874 Eigenvalues --- 0.02094 0.02399 0.02667 0.02873 0.03106 Eigenvalues --- 0.03611 0.03924 0.04113 0.04444 0.04476 Eigenvalues --- 0.04501 0.04857 0.05056 0.05271 0.06552 Eigenvalues --- 0.06681 0.07153 0.07313 0.08400 0.08514 Eigenvalues --- 0.09725 0.10501 0.11679 0.12057 0.12258 Eigenvalues --- 0.14118 0.14508 0.18008 0.19205 0.23313 Eigenvalues --- 0.24580 0.25304 0.26183 0.27522 0.28530 Eigenvalues --- 0.29724 0.34447 0.35254 0.35550 0.36165 Eigenvalues --- 0.36484 0.36744 0.38760 0.38802 0.39178 Eigenvalues --- 0.39289 0.40943 0.40980 0.45707 0.46548 Eigenvalues --- 0.47343 0.96996 0.97808 Eigenvectors required to have negative eigenvalues: R11 R9 D67 D46 D72 1 -0.54537 -0.54365 -0.15657 0.15606 0.14860 D59 D18 D20 D68 D49 1 -0.14820 0.14433 -0.14380 -0.13805 0.13781 RFO step: Lambda0=1.948656127D-09 Lambda=-1.26638676D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033915 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R2 2.79583 0.00000 0.00000 0.00002 0.00002 2.79585 R3 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27094 R4 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R5 2.79583 0.00000 0.00000 0.00002 0.00002 2.79585 R6 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27094 R7 2.63431 -0.00002 0.00000 -0.00007 -0.00007 2.63424 R8 2.04409 -0.00001 0.00000 -0.00003 -0.00003 2.04405 R9 4.28679 0.00001 0.00000 -0.00014 -0.00014 4.28665 R10 2.04409 -0.00001 0.00000 -0.00003 -0.00003 2.04405 R11 4.28673 0.00001 0.00000 -0.00008 -0.00008 4.28665 R12 2.62912 -0.00002 0.00000 -0.00005 -0.00005 2.62907 R13 2.65143 0.00000 0.00000 -0.00001 -0.00001 2.65143 R14 2.05354 -0.00001 0.00000 -0.00003 -0.00003 2.05351 R15 2.05508 -0.00001 0.00000 -0.00003 -0.00003 2.05506 R16 2.86307 -0.00001 0.00000 0.00001 0.00001 2.86308 R17 2.62912 -0.00002 0.00000 -0.00005 -0.00005 2.62907 R18 2.05508 -0.00001 0.00000 -0.00003 -0.00003 2.05506 R19 2.86307 -0.00001 0.00000 0.00001 0.00001 2.86308 R20 2.05354 -0.00001 0.00000 -0.00003 -0.00003 2.05351 R21 2.06950 -0.00001 0.00000 -0.00003 -0.00003 2.06947 R22 2.07499 -0.00001 0.00000 -0.00003 -0.00003 2.07496 R23 2.94460 -0.00001 0.00000 0.00002 0.00002 2.94462 R24 2.06950 -0.00001 0.00000 -0.00003 -0.00003 2.06947 R25 2.07499 -0.00001 0.00000 -0.00003 -0.00003 2.07496 A1 1.87514 0.00000 0.00000 0.00000 0.00000 1.87514 A2 2.12559 0.00000 0.00000 0.00000 0.00000 2.12560 A3 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A4 1.90734 0.00000 0.00000 0.00003 0.00003 1.90736 A5 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A6 2.12559 0.00000 0.00000 0.00001 0.00001 2.12560 A7 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A8 1.87616 0.00000 0.00000 0.00002 0.00002 1.87618 A9 2.09477 -0.00001 0.00000 -0.00003 -0.00003 2.09474 A10 1.70770 0.00002 0.00000 0.00048 0.00048 1.70818 A11 2.21084 0.00000 0.00000 -0.00001 -0.00001 2.21083 A12 1.86996 0.00000 0.00000 0.00002 0.00002 1.86998 A13 1.56697 -0.00001 0.00000 -0.00038 -0.00038 1.56658 A14 1.87616 0.00000 0.00000 0.00002 0.00002 1.87618 A15 2.09477 -0.00001 0.00000 -0.00003 -0.00003 2.09474 A16 1.70769 0.00002 0.00000 0.00049 0.00049 1.70818 A17 2.21084 0.00000 0.00000 -0.00001 -0.00001 2.21083 A18 1.86997 0.00000 0.00000 0.00000 0.00000 1.86998 A19 1.56696 -0.00001 0.00000 -0.00038 -0.00038 1.56658 A20 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A21 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A22 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A23 1.72742 0.00001 0.00000 0.00015 0.00015 1.72757 A24 1.72171 0.00000 0.00000 -0.00006 -0.00006 1.72165 A25 1.64615 -0.00001 0.00000 -0.00012 -0.00012 1.64603 A26 2.07633 0.00000 0.00000 0.00002 0.00002 2.07635 A27 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08746 A28 2.03546 0.00000 0.00000 0.00001 0.00001 2.03547 A29 1.72743 0.00001 0.00000 0.00014 0.00014 1.72757 A30 1.72170 0.00000 0.00000 -0.00006 -0.00006 1.72165 A31 1.64617 -0.00001 0.00000 -0.00013 -0.00013 1.64603 A32 2.07633 0.00000 0.00000 0.00002 0.00002 2.07635 A33 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08746 A34 2.03546 0.00000 0.00000 0.00001 0.00001 2.03547 A35 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A36 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A37 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A38 1.92919 0.00000 0.00000 0.00002 0.00002 1.92921 A39 1.86744 0.00000 0.00000 -0.00003 -0.00003 1.86741 A40 1.96827 0.00000 0.00000 -0.00001 -0.00001 1.96826 A41 1.84460 0.00000 0.00000 0.00004 0.00004 1.84464 A42 1.94080 0.00000 0.00000 0.00002 0.00002 1.94082 A43 1.90776 0.00000 0.00000 -0.00004 -0.00004 1.90772 A44 1.96827 0.00000 0.00000 -0.00001 -0.00001 1.96826 A45 1.92919 0.00000 0.00000 0.00002 0.00002 1.92921 A46 1.86744 0.00000 0.00000 -0.00002 -0.00002 1.86741 A47 1.94080 0.00000 0.00000 0.00002 0.00002 1.94082 A48 1.90776 0.00000 0.00000 -0.00004 -0.00004 1.90772 A49 1.84460 0.00000 0.00000 0.00004 0.00004 1.84464 D1 -0.16017 0.00001 0.00000 0.00036 0.00036 -0.15981 D2 2.98924 0.00000 0.00000 0.00023 0.00023 2.98947 D3 0.09692 0.00000 0.00000 -0.00022 -0.00022 0.09670 D4 2.79999 0.00000 0.00000 -0.00025 -0.00025 2.79974 D5 -1.83719 -0.00001 0.00000 -0.00042 -0.00042 -1.83761 D6 -3.05344 0.00000 0.00000 -0.00008 -0.00008 -3.05352 D7 -0.35037 0.00001 0.00000 -0.00011 -0.00011 -0.35048 D8 1.29563 0.00000 0.00000 -0.00027 -0.00027 1.29536 D9 0.16017 -0.00001 0.00000 -0.00036 -0.00036 0.15981 D10 -2.98923 0.00000 0.00000 -0.00024 -0.00024 -2.98947 D11 -0.09692 0.00000 0.00000 0.00022 0.00022 -0.09671 D12 -2.80001 0.00000 0.00000 0.00027 0.00027 -2.79974 D13 1.83717 0.00001 0.00000 0.00043 0.00043 1.83760 D14 3.05344 0.00000 0.00000 0.00008 0.00008 3.05351 D15 0.35035 -0.00001 0.00000 0.00013 0.00013 0.35048 D16 -1.29566 0.00000 0.00000 0.00029 0.00029 -1.29536 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.66545 0.00000 0.00000 0.00004 0.00004 -2.66540 D19 1.82035 0.00002 0.00000 0.00055 0.00055 1.82090 D20 2.66546 0.00000 0.00000 -0.00006 -0.00006 2.66540 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -1.79738 0.00002 0.00000 0.00049 0.00049 -1.79689 D23 -1.82034 -0.00002 0.00000 -0.00056 -0.00056 -1.82090 D24 1.79739 -0.00002 0.00000 -0.00051 -0.00051 1.79688 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.95596 -0.00001 0.00000 -0.00028 -0.00028 -0.95624 D27 1.16160 -0.00001 0.00000 -0.00024 -0.00024 1.16136 D28 -3.06597 -0.00001 0.00000 -0.00027 -0.00027 -3.06624 D29 0.98318 -0.00001 0.00000 -0.00007 -0.00007 0.98311 D30 3.10074 0.00000 0.00000 -0.00003 -0.00003 3.10072 D31 -1.12683 -0.00001 0.00000 -0.00006 -0.00006 -1.12689 D32 -3.05559 -0.00001 0.00000 -0.00023 -0.00023 -3.05582 D33 -0.93803 0.00000 0.00000 -0.00018 -0.00018 -0.93821 D34 1.11758 -0.00001 0.00000 -0.00021 -0.00021 1.11737 D35 0.95596 0.00001 0.00000 0.00029 0.00029 0.95624 D36 -1.16160 0.00001 0.00000 0.00024 0.00024 -1.16136 D37 3.06597 0.00001 0.00000 0.00027 0.00027 3.06624 D38 -0.98319 0.00001 0.00000 0.00008 0.00008 -0.98311 D39 -3.10075 0.00000 0.00000 0.00003 0.00003 -3.10071 D40 1.12682 0.00001 0.00000 0.00006 0.00006 1.12689 D41 3.05559 0.00001 0.00000 0.00023 0.00023 3.05582 D42 0.93803 0.00000 0.00000 0.00019 0.00019 0.93822 D43 -1.11759 0.00001 0.00000 0.00022 0.00022 -1.11737 D44 -1.13147 0.00001 0.00000 0.00011 0.00011 -1.13136 D45 -2.96671 0.00000 0.00000 0.00008 0.00008 -2.96663 D46 0.61766 0.00000 0.00000 0.00005 0.00005 0.61771 D47 1.75647 0.00001 0.00000 0.00014 0.00014 1.75661 D48 -0.07877 0.00000 0.00000 0.00012 0.00012 -0.07865 D49 -2.77759 0.00000 0.00000 0.00009 0.00009 -2.77750 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.88875 0.00000 0.00000 0.00004 0.00004 2.88879 D52 -2.88875 0.00000 0.00000 -0.00004 -0.00004 -2.88880 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -0.97388 0.00001 0.00000 0.00002 0.00002 -0.97386 D55 -2.97418 0.00000 0.00000 -0.00002 -0.00002 -2.97420 D56 1.21082 0.00001 0.00000 0.00005 0.00005 1.21087 D57 -2.76937 0.00000 0.00000 -0.00008 -0.00008 -2.76945 D58 1.51351 0.00000 0.00000 -0.00012 -0.00012 1.51339 D59 -0.58468 0.00000 0.00000 -0.00005 -0.00005 -0.58472 D60 0.80491 0.00000 0.00000 -0.00011 -0.00011 0.80480 D61 -1.19539 -0.00001 0.00000 -0.00016 -0.00016 -1.19554 D62 2.98961 0.00000 0.00000 -0.00008 -0.00008 2.98953 D63 1.13148 -0.00001 0.00000 -0.00012 -0.00012 1.13136 D64 -1.75646 -0.00001 0.00000 -0.00016 -0.00016 -1.75662 D65 2.96672 0.00000 0.00000 -0.00009 -0.00009 2.96663 D66 0.07878 0.00000 0.00000 -0.00013 -0.00013 0.07865 D67 -0.61767 0.00000 0.00000 -0.00004 -0.00004 -0.61771 D68 2.77758 0.00000 0.00000 -0.00008 -0.00008 2.77750 D69 -1.21082 -0.00001 0.00000 -0.00005 -0.00005 -1.21087 D70 0.97388 -0.00001 0.00000 -0.00002 -0.00002 0.97386 D71 2.97418 0.00000 0.00000 0.00002 0.00002 2.97420 D72 0.58469 0.00000 0.00000 0.00003 0.00003 0.58472 D73 2.76939 0.00000 0.00000 0.00006 0.00006 2.76945 D74 -1.51349 0.00000 0.00000 0.00010 0.00010 -1.51339 D75 -2.98961 0.00000 0.00000 0.00008 0.00008 -2.98952 D76 -0.80491 0.00000 0.00000 0.00011 0.00011 -0.80480 D77 1.19539 0.00001 0.00000 0.00016 0.00016 1.19555 D78 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D79 -2.17838 0.00000 0.00000 -0.00002 -0.00002 -2.17841 D80 2.07486 0.00000 0.00000 -0.00006 -0.00006 2.07480 D81 2.17836 0.00000 0.00000 0.00004 0.00004 2.17840 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D83 -2.02996 0.00000 0.00000 -0.00002 -0.00002 -2.02998 D84 -2.07488 0.00000 0.00000 0.00008 0.00008 -2.07480 D85 2.02994 0.00000 0.00000 0.00004 0.00004 2.02998 D86 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001569 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-6.234511D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4795 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2017 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4795 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2017 -DE/DX = 0.0 ! ! R7 R(4,5) 1.394 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,11) 2.2685 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0817 -DE/DX = 0.0 ! ! R11 R(5,12) 2.2684 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3913 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4031 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0867 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0875 -DE/DX = 0.0 ! ! R16 R(11,18) 1.5151 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3913 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0875 -DE/DX = 0.0 ! ! R19 R(12,21) 1.5151 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0867 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0951 -DE/DX = 0.0 ! ! R22 R(18,20) 1.098 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0951 -DE/DX = 0.0 ! ! R25 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.4378 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.7874 -DE/DX = 0.0 ! ! A3 A(5,1,9) 130.7729 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.2825 -DE/DX = 0.0 ! ! A5 A(2,3,4) 107.4378 -DE/DX = 0.0 ! ! A6 A(2,3,8) 121.7873 -DE/DX = 0.0 ! ! A7 A(4,3,8) 130.7731 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.4959 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.0217 -DE/DX = 0.0 ! ! A10 A(3,4,11) 97.8439 -DE/DX = 0.0 ! ! A11 A(5,4,6) 126.6719 -DE/DX = 0.0 ! ! A12 A(5,4,11) 107.1406 -DE/DX = 0.0 ! ! A13 A(6,4,11) 89.7805 -DE/DX = 0.0 ! ! A14 A(1,5,4) 107.496 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.0216 -DE/DX = 0.0 ! ! A16 A(1,5,12) 97.8436 -DE/DX = 0.0 ! ! A17 A(4,5,7) 126.6718 -DE/DX = 0.0 ! ! A18 A(4,5,12) 107.1416 -DE/DX = 0.0 ! ! A19 A(7,5,12) 89.7803 -DE/DX = 0.0 ! ! A20 A(11,10,13) 118.5087 -DE/DX = 0.0 ! ! A21 A(11,10,14) 120.0932 -DE/DX = 0.0 ! ! A22 A(13,10,14) 119.7789 -DE/DX = 0.0 ! ! A23 A(4,11,10) 98.9742 -DE/DX = 0.0 ! ! A24 A(4,11,15) 98.6468 -DE/DX = 0.0 ! ! A25 A(4,11,18) 94.3177 -DE/DX = 0.0 ! ! A26 A(10,11,15) 118.9649 -DE/DX = 0.0 ! ! A27 A(10,11,18) 119.6034 -DE/DX = 0.0 ! ! A28 A(15,11,18) 116.6233 -DE/DX = 0.0 ! ! A29 A(5,12,13) 98.9745 -DE/DX = 0.0 ! ! A30 A(5,12,16) 98.6464 -DE/DX = 0.0 ! ! A31 A(5,12,21) 94.3184 -DE/DX = 0.0 ! ! A32 A(13,12,16) 118.9648 -DE/DX = 0.0 ! ! A33 A(13,12,21) 119.6032 -DE/DX = 0.0 ! ! A34 A(16,12,21) 116.6233 -DE/DX = 0.0 ! ! A35 A(10,13,12) 118.5086 -DE/DX = 0.0 ! ! A36 A(10,13,17) 119.7789 -DE/DX = 0.0 ! ! A37 A(12,13,17) 120.0932 -DE/DX = 0.0 ! ! A38 A(11,18,19) 110.5344 -DE/DX = 0.0 ! ! A39 A(11,18,20) 106.9964 -DE/DX = 0.0 ! ! A40 A(11,18,21) 112.7737 -DE/DX = 0.0 ! ! A41 A(19,18,20) 105.6879 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.1998 -DE/DX = 0.0 ! ! A43 A(20,18,21) 109.3068 -DE/DX = 0.0 ! ! A44 A(12,21,18) 112.7737 -DE/DX = 0.0 ! ! A45 A(12,21,22) 110.5344 -DE/DX = 0.0 ! ! A46 A(12,21,23) 106.9964 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.1998 -DE/DX = 0.0 ! ! A48 A(18,21,23) 109.3068 -DE/DX = 0.0 ! ! A49 A(22,21,23) 105.6879 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -9.1769 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 171.2707 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 5.553 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 160.4278 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) -105.2633 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -174.9494 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) -20.0746 -DE/DX = 0.0 ! ! D8 D(9,1,5,12) 74.2343 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 9.177 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -171.2705 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -5.5533 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -160.4286 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) 105.2621 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 174.949 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 20.0737 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -74.2356 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0002 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -152.7189 -DE/DX = 0.0 ! ! D19 D(3,4,5,12) 104.2982 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 152.7197 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) 0.0006 -DE/DX = 0.0 ! ! D22 D(6,4,5,12) -102.9823 -DE/DX = 0.0 ! ! D23 D(11,4,5,1) -104.2978 -DE/DX = 0.0 ! ! D24 D(11,4,5,7) 102.9831 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 0.0002 -DE/DX = 0.0 ! ! D26 D(3,4,11,10) -54.7726 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) 66.5548 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) -175.6673 -DE/DX = 0.0 ! ! D29 D(5,4,11,10) 56.3321 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 177.6594 -DE/DX = 0.0 ! ! D31 D(5,4,11,18) -64.5627 -DE/DX = 0.0 ! ! D32 D(6,4,11,10) -175.0727 -DE/DX = 0.0 ! ! D33 D(6,4,11,15) -53.7453 -DE/DX = 0.0 ! ! D34 D(6,4,11,18) 64.0326 -DE/DX = 0.0 ! ! D35 D(1,5,12,13) 54.7723 -DE/DX = 0.0 ! ! D36 D(1,5,12,16) -66.555 -DE/DX = 0.0 ! ! D37 D(1,5,12,21) 175.6671 -DE/DX = 0.0 ! ! D38 D(4,5,12,13) -56.3325 -DE/DX = 0.0 ! ! D39 D(4,5,12,16) -177.6597 -DE/DX = 0.0 ! ! D40 D(4,5,12,21) 64.5623 -DE/DX = 0.0 ! ! D41 D(7,5,12,13) 175.0723 -DE/DX = 0.0 ! ! D42 D(7,5,12,16) 53.745 -DE/DX = 0.0 ! ! D43 D(7,5,12,21) -64.033 -DE/DX = 0.0 ! ! D44 D(13,10,11,4) -64.8282 -DE/DX = 0.0 ! ! D45 D(13,10,11,15) -169.98 -DE/DX = 0.0 ! ! D46 D(13,10,11,18) 35.3894 -DE/DX = 0.0 ! ! D47 D(14,10,11,4) 100.6384 -DE/DX = 0.0 ! ! D48 D(14,10,11,15) -4.5134 -DE/DX = 0.0 ! ! D49 D(14,10,11,18) -159.1441 -DE/DX = 0.0 ! ! D50 D(11,10,13,12) 0.0 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) 165.5134 -DE/DX = 0.0 ! ! D52 D(14,10,13,12) -165.5134 -DE/DX = 0.0 ! ! D53 D(14,10,13,17) 0.0 -DE/DX = 0.0 ! ! D54 D(4,11,18,19) -55.799 -DE/DX = 0.0 ! ! D55 D(4,11,18,20) -170.4079 -DE/DX = 0.0 ! ! D56 D(4,11,18,21) 69.3748 -DE/DX = 0.0 ! ! D57 D(10,11,18,19) -158.6734 -DE/DX = 0.0 ! ! D58 D(10,11,18,20) 86.7177 -DE/DX = 0.0 ! ! D59 D(10,11,18,21) -33.4996 -DE/DX = 0.0 ! ! D60 D(15,11,18,19) 46.1182 -DE/DX = 0.0 ! ! D61 D(15,11,18,20) -68.4907 -DE/DX = 0.0 ! ! D62 D(15,11,18,21) 171.292 -DE/DX = 0.0 ! ! D63 D(5,12,13,10) 64.8289 -DE/DX = 0.0 ! ! D64 D(5,12,13,17) -100.6376 -DE/DX = 0.0 ! ! D65 D(16,12,13,10) 169.9804 -DE/DX = 0.0 ! ! D66 D(16,12,13,17) 4.5139 -DE/DX = 0.0 ! ! D67 D(21,12,13,10) -35.3897 -DE/DX = 0.0 ! ! D68 D(21,12,13,17) 159.1438 -DE/DX = 0.0 ! ! D69 D(5,12,21,18) -69.3747 -DE/DX = 0.0 ! ! D70 D(5,12,21,22) 55.7991 -DE/DX = 0.0 ! ! D71 D(5,12,21,23) 170.408 -DE/DX = 0.0 ! ! D72 D(13,12,21,18) 33.5005 -DE/DX = 0.0 ! ! D73 D(13,12,21,22) 158.6743 -DE/DX = 0.0 ! ! D74 D(13,12,21,23) -86.7168 -DE/DX = 0.0 ! ! D75 D(16,12,21,18) -171.2918 -DE/DX = 0.0 ! ! D76 D(16,12,21,22) -46.1181 -DE/DX = 0.0 ! ! D77 D(16,12,21,23) 68.4908 -DE/DX = 0.0 ! ! D78 D(11,18,21,12) -0.0006 -DE/DX = 0.0 ! ! D79 D(11,18,21,22) -124.812 -DE/DX = 0.0 ! ! D80 D(11,18,21,23) 118.8805 -DE/DX = 0.0 ! ! D81 D(19,18,21,12) 124.8109 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) -0.0006 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -116.3081 -DE/DX = 0.0 ! ! D84 D(20,18,21,12) -118.8816 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 116.3069 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520237 -1.141671 -0.261853 2 8 0 2.098155 0.000154 0.305920 3 6 0 1.520082 1.141927 -0.261809 4 6 0 0.368616 0.697074 -1.077357 5 6 0 0.368711 -0.696940 -1.077386 6 1 0 -0.030849 1.343080 -1.847516 7 1 0 -0.030658 -1.342966 -1.847579 8 8 0 1.954733 2.242504 -0.052081 9 8 0 1.955031 -2.242200 -0.052167 10 6 0 -0.870084 0.701446 1.478387 11 6 0 -1.282370 1.365492 0.327433 12 6 0 -1.282156 -1.365669 0.327344 13 6 0 -0.869974 -0.701632 1.478342 14 1 0 -0.340083 1.241169 2.258571 15 1 0 -1.131855 2.440223 0.256974 16 1 0 -1.131479 -2.440372 0.256819 17 1 0 -0.339888 -1.241323 2.258491 18 6 0 -2.395128 0.778961 -0.517070 19 1 0 -2.352709 1.175017 -1.537195 20 1 0 -3.342401 1.141917 -0.096810 21 6 0 -2.395012 -0.779256 -0.517115 22 1 0 -2.352543 -1.175246 -1.537264 23 1 0 -3.342225 -1.142379 -0.096866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400043 0.000000 3 C 2.283598 1.400046 0.000000 4 C 2.317814 2.321736 1.479489 0.000000 5 C 1.479490 2.321735 2.317812 1.394015 0.000000 6 H 3.330794 3.312612 2.227177 1.081685 2.216852 7 H 2.227178 3.312609 3.330789 2.216851 1.081685 8 O 3.418396 2.275273 1.201739 2.440350 3.493858 9 O 1.201739 2.275272 3.418397 3.493860 2.440351 10 C 3.484128 3.267557 2.989181 2.840110 3.165766 11 C 3.806275 3.645896 2.872442 2.268473 2.992192 12 C 2.872409 3.645879 3.806268 2.992180 2.268441 13 C 2.989151 3.267547 3.484136 3.165767 2.840090 14 H 3.935893 3.361245 3.134067 3.453506 3.922661 15 H 4.486952 4.048369 2.997913 2.659025 3.724783 16 H 2.997873 4.048347 4.486938 3.724766 2.658990 17 H 3.134028 3.361228 3.935896 3.922657 3.453482 18 C 4.368529 4.633945 3.940276 2.821154 3.182930 19 H 4.689696 4.958585 4.077526 2.800980 3.334932 20 H 5.374687 5.573640 4.865282 3.864065 4.256204 21 C 3.940263 4.633941 4.368533 3.182932 2.821142 22 H 4.077527 4.958589 4.689701 3.334936 2.800979 23 H 4.865260 5.573630 5.374690 4.256206 3.864050 6 7 8 9 10 6 H 0.000000 7 H 2.686047 0.000000 8 O 2.824019 4.474504 0.000000 9 O 4.474509 2.824020 4.484703 0.000000 10 C 3.489648 3.993283 3.563255 4.357628 0.000000 11 C 2.509424 3.692318 3.375206 4.862129 1.391270 12 C 3.692304 2.509393 4.862131 3.375161 2.401597 13 C 3.993284 3.489629 4.357649 3.563209 1.403078 14 H 4.118976 4.861478 3.407046 4.768744 1.086687 15 H 2.616259 4.467023 3.108317 5.616895 2.140962 16 H 4.467004 2.616218 5.616890 3.108261 3.381062 17 H 4.861475 4.118952 4.768761 3.406985 2.159634 18 C 2.770944 3.444350 4.612967 5.316712 2.512692 19 H 2.348526 3.439258 4.679652 5.695551 3.393551 20 H 3.751241 4.495273 5.410445 6.286256 2.964391 21 C 3.444349 2.770933 5.316725 4.612943 2.915461 22 H 3.439256 2.348526 5.695560 4.679646 3.848871 23 H 4.495274 3.751227 6.286270 5.410409 3.463032 11 12 13 14 15 11 C 0.000000 12 C 2.731161 0.000000 13 C 2.401596 1.391271 0.000000 14 H 2.152360 3.378276 2.159634 0.000000 15 H 1.087504 3.809508 3.381061 2.463945 0.000000 16 H 3.809509 1.087504 2.140963 4.264630 4.880595 17 H 3.378275 2.152361 1.086687 2.482493 4.264629 18 C 1.515070 2.559527 2.915463 3.484398 2.225937 19 H 2.158413 3.328314 3.848867 4.296845 2.512026 20 H 2.115111 3.272996 3.463044 3.817274 2.587909 21 C 2.559527 1.515070 2.512691 4.001160 3.543984 22 H 3.328321 2.158414 3.393553 4.929242 4.216750 23 H 3.272988 2.115112 2.964382 4.499138 4.224449 16 17 18 19 20 16 H 0.000000 17 H 2.463945 0.000000 18 C 3.543984 4.001162 0.000000 19 H 4.216744 4.929237 1.095133 0.000000 20 H 4.224456 4.499150 1.098035 1.747941 0.000000 21 C 2.225937 3.484397 1.558217 2.204889 2.182913 22 H 2.512026 4.296847 2.204889 2.350263 2.902408 23 H 2.587910 3.817266 2.182913 2.902415 2.284296 21 22 23 21 C 0.000000 22 H 1.095133 0.000000 23 H 1.098035 1.747941 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.508251 -1.141801 -0.206791 2 8 0 2.068947 -0.000007 0.378058 3 6 0 1.508267 1.141797 -0.206794 4 6 0 0.381774 0.697013 -1.056539 5 6 0 0.381765 -0.697001 -1.056539 6 1 0 0.005662 1.343033 -1.838357 7 1 0 0.005653 -1.343013 -1.838365 8 8 0 1.936508 2.242346 0.015869 9 8 0 1.936470 -2.242358 0.015876 10 6 0 -0.933105 0.701531 1.460860 11 6 0 -1.310596 1.365584 0.298033 12 6 0 -1.310586 -1.365577 0.298001 13 6 0 -0.933099 -0.701547 1.460844 14 1 0 -0.426727 1.241231 2.256596 15 1 0 -1.157953 2.440302 0.232105 16 1 0 -1.157940 -2.440293 0.232052 17 1 0 -0.426718 -1.241262 2.256567 18 6 0 -2.397541 0.779118 -0.579489 19 1 0 -2.324481 1.175150 -1.597888 20 1 0 -3.356977 1.142154 -0.187867 21 6 0 -2.397540 -0.779099 -0.579502 22 1 0 -2.324490 -1.175113 -1.597908 23 1 0 -3.356972 -1.142142 -0.187876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240465 0.8479394 0.6468319 ********************************************************************** 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) (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) (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 -- -19.20128 -19.14543 -19.14543 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23151 -10.23149 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12094 -1.05652 Alpha occ. eigenvalues -- -1.01834 -0.87274 -0.81556 -0.77178 -0.77019 Alpha occ. eigenvalues -- -0.68414 -0.64119 -0.62294 -0.61479 -0.57388 Alpha occ. eigenvalues -- -0.53479 -0.50384 -0.49401 -0.48968 -0.47057 Alpha occ. eigenvalues -- -0.46068 -0.44483 -0.43821 -0.43491 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38176 -0.36454 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26656 -0.24228 Alpha virt. eigenvalues -- -0.06772 -0.05260 0.01824 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10577 0.12021 0.13758 Alpha virt. eigenvalues -- 0.14170 0.15261 0.16666 0.17506 0.17707 Alpha virt. eigenvalues -- 0.19838 0.21245 0.22064 0.22442 0.25424 Alpha virt. eigenvalues -- 0.27489 0.27657 0.30575 0.32445 0.38984 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44298 0.45572 0.46120 Alpha virt. eigenvalues -- 0.48477 0.49905 0.52374 0.54085 0.54212 Alpha virt. eigenvalues -- 0.55882 0.56258 0.57120 0.59322 0.61786 Alpha virt. eigenvalues -- 0.62008 0.63280 0.64373 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70067 0.71688 0.72984 0.75265 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78679 0.81831 0.82097 0.82292 Alpha virt. eigenvalues -- 0.82950 0.83574 0.84458 0.85551 0.86018 Alpha virt. eigenvalues -- 0.86569 0.87611 0.89302 0.90769 0.92059 Alpha virt. eigenvalues -- 0.94364 0.94388 0.97265 0.99767 1.03102 Alpha virt. eigenvalues -- 1.04348 1.04433 1.07570 1.07799 1.08168 Alpha virt. eigenvalues -- 1.14979 1.15946 1.18247 1.19680 1.23770 Alpha virt. eigenvalues -- 1.24269 1.31782 1.35113 1.35621 1.37407 Alpha virt. eigenvalues -- 1.38485 1.40375 1.43688 1.45293 1.48597 Alpha virt. eigenvalues -- 1.50208 1.51638 1.52390 1.61583 1.63359 Alpha virt. eigenvalues -- 1.69149 1.71408 1.72027 1.73007 1.76311 Alpha virt. eigenvalues -- 1.77758 1.77919 1.79650 1.80457 1.82037 Alpha virt. eigenvalues -- 1.82444 1.84885 1.85996 1.86523 1.89840 Alpha virt. eigenvalues -- 1.92878 1.95323 1.96031 1.98626 2.01081 Alpha virt. eigenvalues -- 2.04058 2.05346 2.07180 2.08680 2.08813 Alpha virt. eigenvalues -- 2.13533 2.14457 2.22481 2.22565 2.25998 Alpha virt. eigenvalues -- 2.26706 2.29477 2.29544 2.31465 2.37113 Alpha virt. eigenvalues -- 2.37560 2.38758 2.41451 2.42269 2.46728 Alpha virt. eigenvalues -- 2.52127 2.57990 2.58155 2.62358 2.64349 Alpha virt. eigenvalues -- 2.65794 2.67081 2.67365 2.69221 2.69767 Alpha virt. eigenvalues -- 2.72645 2.81360 2.83420 2.89749 2.92082 Alpha virt. eigenvalues -- 2.99343 3.03263 3.08485 3.14576 3.23701 Alpha virt. eigenvalues -- 4.03908 4.09593 4.10941 4.17764 4.30231 Alpha virt. eigenvalues -- 4.34194 4.40755 4.41736 4.50934 4.54869 Alpha virt. eigenvalues -- 4.55470 4.74087 4.93962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305827 0.215486 -0.025523 -0.030438 0.325394 0.003712 2 O 0.215486 8.360789 0.215485 -0.099410 -0.099410 0.002655 3 C -0.025523 0.215485 4.305826 0.325397 -0.030437 -0.026621 4 C -0.030438 -0.099410 0.325397 5.397102 0.368446 0.356132 5 C 0.325394 -0.099410 -0.030437 0.368446 5.397108 -0.030382 6 H 0.003712 0.002655 -0.026621 0.356132 -0.030382 0.527668 7 H -0.026620 0.002655 0.003712 -0.030381 0.356132 -0.002600 8 O 0.000059 -0.065071 0.610132 -0.074191 0.003664 0.000418 9 O 0.610130 -0.065071 0.000059 0.003664 -0.074191 -0.000034 10 C -0.000916 0.003602 -0.002581 -0.003741 -0.030026 0.000293 11 C 0.000235 -0.002035 -0.005504 0.100668 -0.018694 -0.009863 12 C -0.005505 -0.002036 0.000235 -0.018695 0.100671 0.000941 13 C -0.002581 0.003603 -0.000916 -0.030026 -0.003743 0.000617 14 H -0.000066 -0.000307 0.001555 0.000664 -0.000077 -0.000073 15 H -0.000021 0.000071 -0.000206 -0.013638 0.001415 -0.000242 16 H -0.000207 0.000071 -0.000021 0.001415 -0.013639 -0.000042 17 H 0.001555 -0.000307 -0.000066 -0.000077 0.000664 0.000007 18 C 0.000133 -0.000007 0.000741 -0.012744 -0.010352 -0.003134 19 H -0.000019 0.000000 0.000255 -0.005203 0.001200 0.004548 20 H 0.000002 0.000000 -0.000028 0.002100 0.000187 0.000061 21 C 0.000741 -0.000007 0.000133 -0.010352 -0.012745 -0.000388 22 H 0.000255 0.000000 -0.000019 0.001200 -0.005203 -0.000242 23 H -0.000028 0.000000 0.000002 0.000187 0.002100 0.000014 7 8 9 10 11 12 1 C -0.026620 0.000059 0.610130 -0.000916 0.000235 -0.005505 2 O 0.002655 -0.065071 -0.065071 0.003602 -0.002035 -0.002036 3 C 0.003712 0.610132 0.000059 -0.002581 -0.005504 0.000235 4 C -0.030381 -0.074191 0.003664 -0.003741 0.100668 -0.018695 5 C 0.356132 0.003664 -0.074191 -0.030026 -0.018694 0.100671 6 H -0.002600 0.000418 -0.000034 0.000293 -0.009863 0.000941 7 H 0.527667 -0.000034 0.000418 0.000617 0.000941 -0.009864 8 O -0.000034 7.984663 -0.000027 -0.002284 -0.002601 0.000023 9 O 0.000418 -0.000027 7.984665 0.000145 0.000023 -0.002601 10 C 0.000617 -0.002284 0.000145 4.896062 0.546443 -0.042804 11 C 0.000941 -0.002601 0.000023 0.546443 4.989193 -0.021646 12 C -0.009864 0.000023 -0.002601 -0.042804 -0.021646 4.989201 13 C 0.000293 0.000145 -0.002284 0.512260 -0.042804 0.546441 14 H 0.000007 0.000302 0.000002 0.372197 -0.047012 0.005500 15 H -0.000042 0.002779 0.000000 -0.038226 0.364723 0.000227 16 H -0.000242 0.000000 0.002780 0.006671 0.000227 0.364723 17 H -0.000073 0.000002 0.000302 -0.045385 0.005500 -0.047012 18 C -0.000388 0.000089 0.000000 -0.031219 0.372812 -0.031954 19 H -0.000242 0.000004 0.000000 0.003594 -0.033832 0.001400 20 H 0.000014 -0.000001 0.000000 -0.005805 -0.035596 0.001682 21 C -0.003135 0.000000 0.000089 -0.028367 -0.031954 0.372811 22 H 0.004549 0.000000 0.000004 0.000743 0.001400 -0.033832 23 H 0.000061 0.000000 -0.000001 0.001667 0.001682 -0.035596 13 14 15 16 17 18 1 C -0.002581 -0.000066 -0.000021 -0.000207 0.001555 0.000133 2 O 0.003603 -0.000307 0.000071 0.000071 -0.000307 -0.000007 3 C -0.000916 0.001555 -0.000206 -0.000021 -0.000066 0.000741 4 C -0.030026 0.000664 -0.013638 0.001415 -0.000077 -0.012744 5 C -0.003743 -0.000077 0.001415 -0.013639 0.000664 -0.010352 6 H 0.000617 -0.000073 -0.000242 -0.000042 0.000007 -0.003134 7 H 0.000293 0.000007 -0.000042 -0.000242 -0.000073 -0.000388 8 O 0.000145 0.000302 0.002779 0.000000 0.000002 0.000089 9 O -0.002284 0.000002 0.000000 0.002780 0.000302 0.000000 10 C 0.512260 0.372197 -0.038226 0.006671 -0.045385 -0.031219 11 C -0.042804 -0.047012 0.364723 0.000227 0.005500 0.372812 12 C 0.546441 0.005500 0.000227 0.364723 -0.047012 -0.031954 13 C 4.896068 -0.045385 0.006671 -0.038226 0.372197 -0.028367 14 H -0.045385 0.557608 -0.006574 -0.000121 -0.006167 0.005056 15 H 0.006671 -0.006574 0.559463 -0.000004 -0.000121 -0.045639 16 H -0.038226 -0.000121 -0.000004 0.559462 -0.006574 0.004711 17 H 0.372197 -0.006167 -0.000121 -0.006574 0.557607 -0.000087 18 C -0.028367 0.005056 -0.045639 0.004711 -0.000087 5.061487 19 H 0.000743 -0.000151 -0.001300 -0.000143 0.000012 0.364449 20 H 0.001667 -0.000088 -0.000720 -0.000094 -0.000002 0.375131 21 C -0.031219 -0.000087 0.004711 -0.045638 0.005056 0.327562 22 H 0.003594 0.000012 -0.000143 -0.001300 -0.000151 -0.029471 23 H -0.005805 -0.000002 -0.000094 -0.000720 -0.000088 -0.032125 19 20 21 22 23 1 C -0.000019 0.000002 0.000741 0.000255 -0.000028 2 O 0.000000 0.000000 -0.000007 0.000000 0.000000 3 C 0.000255 -0.000028 0.000133 -0.000019 0.000002 4 C -0.005203 0.002100 -0.010352 0.001200 0.000187 5 C 0.001200 0.000187 -0.012745 -0.005203 0.002100 6 H 0.004548 0.000061 -0.000388 -0.000242 0.000014 7 H -0.000242 0.000014 -0.003135 0.004549 0.000061 8 O 0.000004 -0.000001 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000089 0.000004 -0.000001 10 C 0.003594 -0.005805 -0.028367 0.000743 0.001667 11 C -0.033832 -0.035596 -0.031954 0.001400 0.001682 12 C 0.001400 0.001682 0.372811 -0.033832 -0.035596 13 C 0.000743 0.001667 -0.031219 0.003594 -0.005805 14 H -0.000151 -0.000088 -0.000087 0.000012 -0.000002 15 H -0.001300 -0.000720 0.004711 -0.000143 -0.000094 16 H -0.000143 -0.000094 -0.045638 -0.001300 -0.000720 17 H 0.000012 -0.000002 0.005056 -0.000151 -0.000088 18 C 0.364449 0.375131 0.327562 -0.029471 -0.032125 19 H 0.587038 -0.037928 -0.029471 -0.009552 0.004233 20 H -0.037928 0.570719 -0.032125 0.004233 -0.011442 21 C -0.029471 -0.032125 5.061488 0.364449 0.375131 22 H -0.009552 0.004233 0.364449 0.587038 -0.037928 23 H 0.004233 -0.011442 0.375131 -0.037928 0.570719 Mulliken charges: 1 1 C 0.628393 2 O -0.470754 3 C 0.628390 4 C -0.228080 5 C -0.228083 6 H 0.176555 7 H 0.176556 8 O -0.458069 9 O -0.458070 10 C -0.112941 11 C -0.132308 12 C -0.132311 13 C -0.112941 14 H 0.163208 15 H 0.166909 16 H 0.166910 17 H 0.163209 18 C -0.286685 19 H 0.150363 20 H 0.168033 21 C -0.286684 22 H 0.150363 23 H 0.168033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.628393 2 O -0.470754 3 C 0.628390 4 C -0.051525 5 C -0.051526 8 O -0.458069 9 O -0.458070 10 C 0.050267 11 C 0.034602 12 C 0.034600 13 C 0.050268 18 C 0.031712 21 C 0.031712 Electronic spatial extent (au): = 1919.6583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9135 Y= 0.0000 Z= -1.5522 Tot= 6.1139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1692 YY= -82.0846 ZZ= -69.1615 XY= -0.0001 XZ= -0.6971 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6975 YY= -4.6128 ZZ= 8.3103 XY= -0.0001 XZ= -0.6971 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7834 YYY= 0.0004 ZZZ= 1.7412 XYY= -27.6198 XXY= -0.0003 XXZ= -9.5717 XZZ= 7.9258 YZZ= 0.0000 YYZ= -1.0029 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3610 YYYY= -846.9427 ZZZZ= -371.7462 XXXY= -0.0014 XXXZ= -3.5717 YYYX= -0.0003 YYYZ= 0.0003 ZZZX= 14.3825 ZZZY= 0.0000 XXYY= -393.4034 XXZZ= -282.7403 YYZZ= -183.2090 XXYZ= 0.0002 YYXZ= 1.2285 ZZXY= 0.0000 N-N= 8.133993528624D+02 E-N=-3.054169860276D+03 KE= 6.071001337667D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C10H10O3|DL2613|03- Nov-2015|0||# opt=(calcfc,ts) freq rb3lyp/6-31g(d) scrf=check geom=con nectivity||endo_opt+freq||0,1|C,1.5202369629,-1.1416711832,-0.26185293 53|O,2.0981549602,0.0001542555,0.305920456|C,1.5200822892,1.1419265208 ,-0.261808832|C,0.3686156386,0.6970742098,-1.0773566245|C,0.3687108723 ,-0.6969404375,-1.0773861074|H,-0.0308493587,1.3430804314,-1.847516140 1|H,-0.0306582595,-1.3429663789,-1.8475792648|O,1.9547328578,2.2425036 866,-0.0520814311|O,1.9550306347,-2.2421997704,-0.0521668166|C,-0.8700 838856,0.7014458776,1.4783873453|C,-1.2823696726,1.3654922142,0.327433 1834|C,-1.2821558282,-1.3656689096,0.3273435505|C,-0.8699739836,-0.701 6322055,1.4783421376|H,-0.3400828891,1.241169425,2.2585709391|H,-1.131 8550074,2.4402226639,0.2569736411|H,-1.1314788374,-2.440372411,0.25681 86651|H,-0.3398884375,-1.2413232446,2.2584907356|C,-2.3951283719,0.778 9608484,-0.5170701153|H,-2.3527087772,1.1750167015,-1.5371953851|H,-3. 3424007276,1.1419169969,-0.0968096859|C,-2.3950115156,-0.7792562349,-0 .5171152516|H,-2.3525426388,-1.1752462327,-1.5372640804|H,-3.342224924 8,-1.142378653,-0.0968659833||Version=EM64W-G09RevD.01|State=1-A|HF=-6 12.6833966|RMSD=6.942e-009|RMSF=1.177e-005|Dipole=-2.343856,-0.0001572 ,-0.5405349|Quadrupole=-2.7720414,-3.429515,6.2015564,-0.000035,-0.249 4297,-0.0001705|PG=C01 [X(C10H10O3)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 16 minutes 8.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 03 16:00:06 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt+freq.chk" ------------- endo_opt+freq ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5202369629,-1.1416711832,-0.2618529353 O,0,2.0981549602,0.0001542555,0.305920456 C,0,1.5200822892,1.1419265208,-0.261808832 C,0,0.3686156386,0.6970742098,-1.0773566245 C,0,0.3687108723,-0.6969404375,-1.0773861074 H,0,-0.0308493587,1.3430804314,-1.8475161401 H,0,-0.0306582595,-1.3429663789,-1.8475792648 O,0,1.9547328578,2.2425036866,-0.0520814311 O,0,1.9550306347,-2.2421997704,-0.0521668166 C,0,-0.8700838856,0.7014458776,1.4783873453 C,0,-1.2823696726,1.3654922142,0.3274331834 C,0,-1.2821558282,-1.3656689096,0.3273435505 C,0,-0.8699739836,-0.7016322055,1.4783421376 H,0,-0.3400828891,1.241169425,2.2585709391 H,0,-1.1318550074,2.4402226639,0.2569736411 H,0,-1.1314788374,-2.440372411,0.2568186651 H,0,-0.3398884375,-1.2413232446,2.2584907356 C,0,-2.3951283719,0.7789608484,-0.5170701153 H,0,-2.3527087772,1.1750167015,-1.5371953851 H,0,-3.3424007276,1.1419169969,-0.0968096859 C,0,-2.3950115156,-0.7792562349,-0.5171152516 H,0,-2.3525426388,-1.1752462327,-1.5372640804 H,0,-3.3422249248,-1.142378653,-0.0968659833 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4795 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2017 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4795 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2017 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.394 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.2685 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0817 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.2684 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3913 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.4031 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0867 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0875 calculate D2E/DX2 analytically ! ! R16 R(11,18) 1.5151 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3913 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(12,21) 1.5151 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.0867 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0951 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.098 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5582 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0951 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.4378 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.7874 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 130.7729 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.2825 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 107.4378 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 121.7873 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 130.7731 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 107.4959 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 120.0217 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 97.8439 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 126.6719 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 107.1406 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 89.7805 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 107.496 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 120.0216 calculate D2E/DX2 analytically ! ! A16 A(1,5,12) 97.8436 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 126.6718 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 107.1416 calculate D2E/DX2 analytically ! ! A19 A(7,5,12) 89.7803 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 118.5087 calculate D2E/DX2 analytically ! ! A21 A(11,10,14) 120.0932 calculate D2E/DX2 analytically ! ! A22 A(13,10,14) 119.7789 calculate D2E/DX2 analytically ! ! A23 A(4,11,10) 98.9742 calculate D2E/DX2 analytically ! ! A24 A(4,11,15) 98.6468 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 94.3177 calculate D2E/DX2 analytically ! ! A26 A(10,11,15) 118.9649 calculate D2E/DX2 analytically ! ! A27 A(10,11,18) 119.6034 calculate D2E/DX2 analytically ! ! A28 A(15,11,18) 116.6233 calculate D2E/DX2 analytically ! ! A29 A(5,12,13) 98.9745 calculate D2E/DX2 analytically ! ! A30 A(5,12,16) 98.6464 calculate D2E/DX2 analytically ! ! A31 A(5,12,21) 94.3184 calculate D2E/DX2 analytically ! ! A32 A(13,12,16) 118.9648 calculate D2E/DX2 analytically ! ! A33 A(13,12,21) 119.6032 calculate D2E/DX2 analytically ! ! A34 A(16,12,21) 116.6233 calculate D2E/DX2 analytically ! ! A35 A(10,13,12) 118.5086 calculate D2E/DX2 analytically ! ! A36 A(10,13,17) 119.7789 calculate D2E/DX2 analytically ! ! A37 A(12,13,17) 120.0932 calculate D2E/DX2 analytically ! ! A38 A(11,18,19) 110.5344 calculate D2E/DX2 analytically ! ! A39 A(11,18,20) 106.9964 calculate D2E/DX2 analytically ! ! A40 A(11,18,21) 112.7737 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 105.6879 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 111.1998 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 109.3068 calculate D2E/DX2 analytically ! ! A44 A(12,21,18) 112.7737 calculate D2E/DX2 analytically ! ! A45 A(12,21,22) 110.5344 calculate D2E/DX2 analytically ! ! A46 A(12,21,23) 106.9964 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 111.1998 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 109.3068 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 105.6879 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -9.1769 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 171.2707 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 5.553 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 160.4278 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,12) -105.2633 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -174.9494 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,7) -20.0746 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,12) 74.2343 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 9.177 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -171.2705 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -5.5533 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -160.4286 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) 105.2621 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 174.949 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) 20.0737 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,11) -74.2356 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0002 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -152.7189 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,12) 104.2982 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,1) 152.7197 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,7) 0.0006 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,12) -102.9823 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,1) -104.2978 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,7) 102.9831 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 0.0002 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,10) -54.7726 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) 66.5548 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) -175.6673 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,10) 56.3321 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) 177.6594 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,18) -64.5627 calculate D2E/DX2 analytically ! ! D32 D(6,4,11,10) -175.0727 calculate D2E/DX2 analytically ! ! D33 D(6,4,11,15) -53.7453 calculate D2E/DX2 analytically ! ! D34 D(6,4,11,18) 64.0326 calculate D2E/DX2 analytically ! ! D35 D(1,5,12,13) 54.7723 calculate D2E/DX2 analytically ! ! D36 D(1,5,12,16) -66.555 calculate D2E/DX2 analytically ! ! D37 D(1,5,12,21) 175.6671 calculate D2E/DX2 analytically ! ! D38 D(4,5,12,13) -56.3325 calculate D2E/DX2 analytically ! ! D39 D(4,5,12,16) -177.6597 calculate D2E/DX2 analytically ! ! D40 D(4,5,12,21) 64.5623 calculate D2E/DX2 analytically ! ! D41 D(7,5,12,13) 175.0723 calculate D2E/DX2 analytically ! ! D42 D(7,5,12,16) 53.745 calculate D2E/DX2 analytically ! ! D43 D(7,5,12,21) -64.033 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,4) -64.8282 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,15) -169.98 calculate D2E/DX2 analytically ! ! D46 D(13,10,11,18) 35.3894 calculate D2E/DX2 analytically ! ! D47 D(14,10,11,4) 100.6384 calculate D2E/DX2 analytically ! ! D48 D(14,10,11,15) -4.5134 calculate D2E/DX2 analytically ! ! D49 D(14,10,11,18) -159.1441 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,12) 0.0 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) 165.5134 calculate D2E/DX2 analytically ! ! D52 D(14,10,13,12) -165.5134 calculate D2E/DX2 analytically ! ! D53 D(14,10,13,17) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,11,18,19) -55.799 calculate D2E/DX2 analytically ! ! D55 D(4,11,18,20) -170.4079 calculate D2E/DX2 analytically ! ! D56 D(4,11,18,21) 69.3748 calculate D2E/DX2 analytically ! ! D57 D(10,11,18,19) -158.6734 calculate D2E/DX2 analytically ! ! D58 D(10,11,18,20) 86.7177 calculate D2E/DX2 analytically ! ! D59 D(10,11,18,21) -33.4996 calculate D2E/DX2 analytically ! ! D60 D(15,11,18,19) 46.1182 calculate D2E/DX2 analytically ! ! D61 D(15,11,18,20) -68.4907 calculate D2E/DX2 analytically ! ! D62 D(15,11,18,21) 171.292 calculate D2E/DX2 analytically ! ! D63 D(5,12,13,10) 64.8289 calculate D2E/DX2 analytically ! ! D64 D(5,12,13,17) -100.6376 calculate D2E/DX2 analytically ! ! D65 D(16,12,13,10) 169.9804 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,17) 4.5139 calculate D2E/DX2 analytically ! ! D67 D(21,12,13,10) -35.3897 calculate D2E/DX2 analytically ! ! D68 D(21,12,13,17) 159.1438 calculate D2E/DX2 analytically ! ! D69 D(5,12,21,18) -69.3747 calculate D2E/DX2 analytically ! ! D70 D(5,12,21,22) 55.7991 calculate D2E/DX2 analytically ! ! D71 D(5,12,21,23) 170.408 calculate D2E/DX2 analytically ! ! D72 D(13,12,21,18) 33.5005 calculate D2E/DX2 analytically ! ! D73 D(13,12,21,22) 158.6743 calculate D2E/DX2 analytically ! ! D74 D(13,12,21,23) -86.7168 calculate D2E/DX2 analytically ! ! D75 D(16,12,21,18) -171.2918 calculate D2E/DX2 analytically ! ! D76 D(16,12,21,22) -46.1181 calculate D2E/DX2 analytically ! ! D77 D(16,12,21,23) 68.4908 calculate D2E/DX2 analytically ! ! D78 D(11,18,21,12) -0.0006 calculate D2E/DX2 analytically ! ! D79 D(11,18,21,22) -124.812 calculate D2E/DX2 analytically ! ! D80 D(11,18,21,23) 118.8805 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,12) 124.8109 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) -0.0006 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -116.3081 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,12) -118.8816 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 116.3069 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) -0.0006 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520237 -1.141671 -0.261853 2 8 0 2.098155 0.000154 0.305920 3 6 0 1.520082 1.141927 -0.261809 4 6 0 0.368616 0.697074 -1.077357 5 6 0 0.368711 -0.696940 -1.077386 6 1 0 -0.030849 1.343080 -1.847516 7 1 0 -0.030658 -1.342966 -1.847579 8 8 0 1.954733 2.242504 -0.052081 9 8 0 1.955031 -2.242200 -0.052167 10 6 0 -0.870084 0.701446 1.478387 11 6 0 -1.282370 1.365492 0.327433 12 6 0 -1.282156 -1.365669 0.327344 13 6 0 -0.869974 -0.701632 1.478342 14 1 0 -0.340083 1.241169 2.258571 15 1 0 -1.131855 2.440223 0.256974 16 1 0 -1.131479 -2.440372 0.256819 17 1 0 -0.339888 -1.241323 2.258491 18 6 0 -2.395128 0.778961 -0.517070 19 1 0 -2.352709 1.175017 -1.537195 20 1 0 -3.342401 1.141917 -0.096810 21 6 0 -2.395012 -0.779256 -0.517115 22 1 0 -2.352543 -1.175246 -1.537264 23 1 0 -3.342225 -1.142379 -0.096866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400043 0.000000 3 C 2.283598 1.400046 0.000000 4 C 2.317814 2.321736 1.479489 0.000000 5 C 1.479490 2.321735 2.317812 1.394015 0.000000 6 H 3.330794 3.312612 2.227177 1.081685 2.216852 7 H 2.227178 3.312609 3.330789 2.216851 1.081685 8 O 3.418396 2.275273 1.201739 2.440350 3.493858 9 O 1.201739 2.275272 3.418397 3.493860 2.440351 10 C 3.484128 3.267557 2.989181 2.840110 3.165766 11 C 3.806275 3.645896 2.872442 2.268473 2.992192 12 C 2.872409 3.645879 3.806268 2.992180 2.268441 13 C 2.989151 3.267547 3.484136 3.165767 2.840090 14 H 3.935893 3.361245 3.134067 3.453506 3.922661 15 H 4.486952 4.048369 2.997913 2.659025 3.724783 16 H 2.997873 4.048347 4.486938 3.724766 2.658990 17 H 3.134028 3.361228 3.935896 3.922657 3.453482 18 C 4.368529 4.633945 3.940276 2.821154 3.182930 19 H 4.689696 4.958585 4.077526 2.800980 3.334932 20 H 5.374687 5.573640 4.865282 3.864065 4.256204 21 C 3.940263 4.633941 4.368533 3.182932 2.821142 22 H 4.077527 4.958589 4.689701 3.334936 2.800979 23 H 4.865260 5.573630 5.374690 4.256206 3.864050 6 7 8 9 10 6 H 0.000000 7 H 2.686047 0.000000 8 O 2.824019 4.474504 0.000000 9 O 4.474509 2.824020 4.484703 0.000000 10 C 3.489648 3.993283 3.563255 4.357628 0.000000 11 C 2.509424 3.692318 3.375206 4.862129 1.391270 12 C 3.692304 2.509393 4.862131 3.375161 2.401597 13 C 3.993284 3.489629 4.357649 3.563209 1.403078 14 H 4.118976 4.861478 3.407046 4.768744 1.086687 15 H 2.616259 4.467023 3.108317 5.616895 2.140962 16 H 4.467004 2.616218 5.616890 3.108261 3.381062 17 H 4.861475 4.118952 4.768761 3.406985 2.159634 18 C 2.770944 3.444350 4.612967 5.316712 2.512692 19 H 2.348526 3.439258 4.679652 5.695551 3.393551 20 H 3.751241 4.495273 5.410445 6.286256 2.964391 21 C 3.444349 2.770933 5.316725 4.612943 2.915461 22 H 3.439256 2.348526 5.695560 4.679646 3.848871 23 H 4.495274 3.751227 6.286270 5.410409 3.463032 11 12 13 14 15 11 C 0.000000 12 C 2.731161 0.000000 13 C 2.401596 1.391271 0.000000 14 H 2.152360 3.378276 2.159634 0.000000 15 H 1.087504 3.809508 3.381061 2.463945 0.000000 16 H 3.809509 1.087504 2.140963 4.264630 4.880595 17 H 3.378275 2.152361 1.086687 2.482493 4.264629 18 C 1.515070 2.559527 2.915463 3.484398 2.225937 19 H 2.158413 3.328314 3.848867 4.296845 2.512026 20 H 2.115111 3.272996 3.463044 3.817274 2.587909 21 C 2.559527 1.515070 2.512691 4.001160 3.543984 22 H 3.328321 2.158414 3.393553 4.929242 4.216750 23 H 3.272988 2.115112 2.964382 4.499138 4.224449 16 17 18 19 20 16 H 0.000000 17 H 2.463945 0.000000 18 C 3.543984 4.001162 0.000000 19 H 4.216744 4.929237 1.095133 0.000000 20 H 4.224456 4.499150 1.098035 1.747941 0.000000 21 C 2.225937 3.484397 1.558217 2.204889 2.182913 22 H 2.512026 4.296847 2.204889 2.350263 2.902408 23 H 2.587910 3.817266 2.182913 2.902415 2.284296 21 22 23 21 C 0.000000 22 H 1.095133 0.000000 23 H 1.098035 1.747941 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 1.508251 -1.141801 -0.206791 2 8 0 2.068947 -0.000007 0.378058 3 6 0 1.508267 1.141797 -0.206794 4 6 0 0.381774 0.697013 -1.056539 5 6 0 0.381765 -0.697001 -1.056539 6 1 0 0.005662 1.343033 -1.838357 7 1 0 0.005653 -1.343013 -1.838365 8 8 0 1.936508 2.242346 0.015869 9 8 0 1.936470 -2.242358 0.015876 10 6 0 -0.933105 0.701531 1.460860 11 6 0 -1.310596 1.365584 0.298033 12 6 0 -1.310586 -1.365577 0.298001 13 6 0 -0.933099 -0.701547 1.460844 14 1 0 -0.426727 1.241231 2.256596 15 1 0 -1.157953 2.440302 0.232105 16 1 0 -1.157940 -2.440293 0.232052 17 1 0 -0.426718 -1.241262 2.256567 18 6 0 -2.397541 0.779118 -0.579489 19 1 0 -2.324481 1.175150 -1.597888 20 1 0 -3.356977 1.142154 -0.187867 21 6 0 -2.397540 -0.779099 -0.579502 22 1 0 -2.324490 -1.175113 -1.597908 23 1 0 -3.356972 -1.142142 -0.187876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240465 0.8479394 0.6468319 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3993528624 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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -612.683396561 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.66D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 58 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-12 3.23D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.81D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 417 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 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) (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) (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 -- -19.20128 -19.14543 -19.14543 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23151 -10.23149 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05652 Alpha occ. eigenvalues -- -1.01834 -0.87274 -0.81556 -0.77178 -0.77019 Alpha occ. eigenvalues -- -0.68414 -0.64119 -0.62294 -0.61479 -0.57388 Alpha occ. eigenvalues -- -0.53479 -0.50384 -0.49401 -0.48968 -0.47057 Alpha occ. eigenvalues -- -0.46068 -0.44483 -0.43821 -0.43491 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38176 -0.36454 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26656 -0.24228 Alpha virt. eigenvalues -- -0.06772 -0.05260 0.01824 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10577 0.12021 0.13758 Alpha virt. eigenvalues -- 0.14170 0.15261 0.16666 0.17506 0.17707 Alpha virt. eigenvalues -- 0.19838 0.21245 0.22064 0.22442 0.25424 Alpha virt. eigenvalues -- 0.27489 0.27657 0.30575 0.32445 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44298 0.45572 0.46120 Alpha virt. eigenvalues -- 0.48477 0.49905 0.52374 0.54085 0.54212 Alpha virt. eigenvalues -- 0.55882 0.56258 0.57120 0.59322 0.61786 Alpha virt. eigenvalues -- 0.62008 0.63280 0.64373 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70067 0.71688 0.72984 0.75265 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78679 0.81831 0.82097 0.82292 Alpha virt. eigenvalues -- 0.82950 0.83574 0.84458 0.85551 0.86018 Alpha virt. eigenvalues -- 0.86569 0.87611 0.89302 0.90769 0.92059 Alpha virt. eigenvalues -- 0.94364 0.94388 0.97265 0.99767 1.03102 Alpha virt. eigenvalues -- 1.04348 1.04433 1.07570 1.07799 1.08168 Alpha virt. eigenvalues -- 1.14979 1.15946 1.18247 1.19680 1.23770 Alpha virt. eigenvalues -- 1.24269 1.31782 1.35113 1.35621 1.37407 Alpha virt. eigenvalues -- 1.38485 1.40375 1.43688 1.45293 1.48597 Alpha virt. eigenvalues -- 1.50208 1.51638 1.52390 1.61583 1.63359 Alpha virt. eigenvalues -- 1.69149 1.71408 1.72027 1.73007 1.76311 Alpha virt. eigenvalues -- 1.77758 1.77919 1.79650 1.80457 1.82037 Alpha virt. eigenvalues -- 1.82444 1.84885 1.85996 1.86523 1.89840 Alpha virt. eigenvalues -- 1.92878 1.95323 1.96031 1.98626 2.01081 Alpha virt. eigenvalues -- 2.04058 2.05346 2.07180 2.08680 2.08813 Alpha virt. eigenvalues -- 2.13533 2.14457 2.22481 2.22565 2.25998 Alpha virt. eigenvalues -- 2.26706 2.29477 2.29544 2.31465 2.37113 Alpha virt. eigenvalues -- 2.37560 2.38758 2.41451 2.42269 2.46728 Alpha virt. eigenvalues -- 2.52127 2.57990 2.58156 2.62358 2.64349 Alpha virt. eigenvalues -- 2.65794 2.67081 2.67365 2.69221 2.69767 Alpha virt. eigenvalues -- 2.72645 2.81360 2.83420 2.89749 2.92082 Alpha virt. eigenvalues -- 2.99343 3.03263 3.08485 3.14576 3.23701 Alpha virt. eigenvalues -- 4.03908 4.09593 4.10941 4.17764 4.30231 Alpha virt. eigenvalues -- 4.34194 4.40755 4.41736 4.50934 4.54869 Alpha virt. eigenvalues -- 4.55470 4.74087 4.93962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305827 0.215486 -0.025523 -0.030438 0.325394 0.003712 2 O 0.215486 8.360790 0.215485 -0.099410 -0.099410 0.002655 3 C -0.025523 0.215485 4.305826 0.325397 -0.030437 -0.026621 4 C -0.030438 -0.099410 0.325397 5.397101 0.368446 0.356132 5 C 0.325394 -0.099410 -0.030437 0.368446 5.397108 -0.030382 6 H 0.003712 0.002655 -0.026621 0.356132 -0.030382 0.527668 7 H -0.026620 0.002655 0.003712 -0.030381 0.356132 -0.002600 8 O 0.000059 -0.065071 0.610132 -0.074191 0.003664 0.000418 9 O 0.610130 -0.065071 0.000059 0.003664 -0.074191 -0.000034 10 C -0.000916 0.003602 -0.002581 -0.003741 -0.030026 0.000293 11 C 0.000235 -0.002035 -0.005504 0.100668 -0.018694 -0.009863 12 C -0.005505 -0.002036 0.000235 -0.018695 0.100670 0.000941 13 C -0.002581 0.003603 -0.000916 -0.030026 -0.003743 0.000617 14 H -0.000066 -0.000307 0.001555 0.000664 -0.000077 -0.000073 15 H -0.000021 0.000071 -0.000206 -0.013638 0.001415 -0.000242 16 H -0.000207 0.000071 -0.000021 0.001415 -0.013639 -0.000042 17 H 0.001555 -0.000307 -0.000066 -0.000077 0.000664 0.000007 18 C 0.000133 -0.000007 0.000741 -0.012744 -0.010352 -0.003134 19 H -0.000019 0.000000 0.000255 -0.005203 0.001200 0.004548 20 H 0.000002 0.000000 -0.000028 0.002100 0.000187 0.000061 21 C 0.000741 -0.000007 0.000133 -0.010352 -0.012745 -0.000388 22 H 0.000255 0.000000 -0.000019 0.001200 -0.005203 -0.000242 23 H -0.000028 0.000000 0.000002 0.000187 0.002100 0.000014 7 8 9 10 11 12 1 C -0.026620 0.000059 0.610130 -0.000916 0.000235 -0.005505 2 O 0.002655 -0.065071 -0.065071 0.003602 -0.002035 -0.002036 3 C 0.003712 0.610132 0.000059 -0.002581 -0.005504 0.000235 4 C -0.030381 -0.074191 0.003664 -0.003741 0.100668 -0.018695 5 C 0.356132 0.003664 -0.074191 -0.030026 -0.018694 0.100670 6 H -0.002600 0.000418 -0.000034 0.000293 -0.009863 0.000941 7 H 0.527667 -0.000034 0.000418 0.000617 0.000941 -0.009864 8 O -0.000034 7.984663 -0.000027 -0.002284 -0.002601 0.000023 9 O 0.000418 -0.000027 7.984665 0.000145 0.000023 -0.002601 10 C 0.000617 -0.002284 0.000145 4.896062 0.546444 -0.042804 11 C 0.000941 -0.002601 0.000023 0.546444 4.989193 -0.021646 12 C -0.009864 0.000023 -0.002601 -0.042804 -0.021646 4.989200 13 C 0.000293 0.000145 -0.002284 0.512260 -0.042804 0.546441 14 H 0.000007 0.000302 0.000002 0.372197 -0.047012 0.005500 15 H -0.000042 0.002779 0.000000 -0.038226 0.364723 0.000227 16 H -0.000242 0.000000 0.002780 0.006671 0.000227 0.364723 17 H -0.000073 0.000002 0.000302 -0.045385 0.005500 -0.047012 18 C -0.000388 0.000089 0.000000 -0.031219 0.372812 -0.031954 19 H -0.000242 0.000004 0.000000 0.003594 -0.033832 0.001400 20 H 0.000014 -0.000001 0.000000 -0.005805 -0.035596 0.001682 21 C -0.003135 0.000000 0.000089 -0.028367 -0.031954 0.372811 22 H 0.004549 0.000000 0.000004 0.000743 0.001400 -0.033832 23 H 0.000061 0.000000 -0.000001 0.001667 0.001682 -0.035596 13 14 15 16 17 18 1 C -0.002581 -0.000066 -0.000021 -0.000207 0.001555 0.000133 2 O 0.003603 -0.000307 0.000071 0.000071 -0.000307 -0.000007 3 C -0.000916 0.001555 -0.000206 -0.000021 -0.000066 0.000741 4 C -0.030026 0.000664 -0.013638 0.001415 -0.000077 -0.012744 5 C -0.003743 -0.000077 0.001415 -0.013639 0.000664 -0.010352 6 H 0.000617 -0.000073 -0.000242 -0.000042 0.000007 -0.003134 7 H 0.000293 0.000007 -0.000042 -0.000242 -0.000073 -0.000388 8 O 0.000145 0.000302 0.002779 0.000000 0.000002 0.000089 9 O -0.002284 0.000002 0.000000 0.002780 0.000302 0.000000 10 C 0.512260 0.372197 -0.038226 0.006671 -0.045385 -0.031219 11 C -0.042804 -0.047012 0.364723 0.000227 0.005500 0.372812 12 C 0.546441 0.005500 0.000227 0.364723 -0.047012 -0.031954 13 C 4.896068 -0.045385 0.006671 -0.038226 0.372197 -0.028367 14 H -0.045385 0.557608 -0.006574 -0.000121 -0.006167 0.005056 15 H 0.006671 -0.006574 0.559463 -0.000004 -0.000121 -0.045639 16 H -0.038226 -0.000121 -0.000004 0.559463 -0.006574 0.004711 17 H 0.372197 -0.006167 -0.000121 -0.006574 0.557607 -0.000087 18 C -0.028367 0.005056 -0.045639 0.004711 -0.000087 5.061488 19 H 0.000743 -0.000151 -0.001300 -0.000143 0.000012 0.364449 20 H 0.001667 -0.000088 -0.000720 -0.000094 -0.000002 0.375131 21 C -0.031219 -0.000087 0.004711 -0.045638 0.005056 0.327562 22 H 0.003594 0.000012 -0.000143 -0.001300 -0.000151 -0.029471 23 H -0.005805 -0.000002 -0.000094 -0.000720 -0.000088 -0.032125 19 20 21 22 23 1 C -0.000019 0.000002 0.000741 0.000255 -0.000028 2 O 0.000000 0.000000 -0.000007 0.000000 0.000000 3 C 0.000255 -0.000028 0.000133 -0.000019 0.000002 4 C -0.005203 0.002100 -0.010352 0.001200 0.000187 5 C 0.001200 0.000187 -0.012745 -0.005203 0.002100 6 H 0.004548 0.000061 -0.000388 -0.000242 0.000014 7 H -0.000242 0.000014 -0.003135 0.004549 0.000061 8 O 0.000004 -0.000001 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000089 0.000004 -0.000001 10 C 0.003594 -0.005805 -0.028367 0.000743 0.001667 11 C -0.033832 -0.035596 -0.031954 0.001400 0.001682 12 C 0.001400 0.001682 0.372811 -0.033832 -0.035596 13 C 0.000743 0.001667 -0.031219 0.003594 -0.005805 14 H -0.000151 -0.000088 -0.000087 0.000012 -0.000002 15 H -0.001300 -0.000720 0.004711 -0.000143 -0.000094 16 H -0.000143 -0.000094 -0.045638 -0.001300 -0.000720 17 H 0.000012 -0.000002 0.005056 -0.000151 -0.000088 18 C 0.364449 0.375131 0.327562 -0.029471 -0.032125 19 H 0.587038 -0.037928 -0.029471 -0.009552 0.004233 20 H -0.037928 0.570719 -0.032125 0.004233 -0.011442 21 C -0.029471 -0.032125 5.061488 0.364449 0.375131 22 H -0.009552 0.004233 0.364449 0.587038 -0.037928 23 H 0.004233 -0.011442 0.375131 -0.037928 0.570719 Mulliken charges: 1 1 C 0.628393 2 O -0.470755 3 C 0.628390 4 C -0.228079 5 C -0.228082 6 H 0.176555 7 H 0.176556 8 O -0.458069 9 O -0.458070 10 C -0.112941 11 C -0.132308 12 C -0.132311 13 C -0.112941 14 H 0.163208 15 H 0.166909 16 H 0.166910 17 H 0.163209 18 C -0.286686 19 H 0.150364 20 H 0.168033 21 C -0.286684 22 H 0.150363 23 H 0.168033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.628393 2 O -0.470755 3 C 0.628390 4 C -0.051524 5 C -0.051526 8 O -0.458069 9 O -0.458070 10 C 0.050267 11 C 0.034602 12 C 0.034600 13 C 0.050268 18 C 0.031711 21 C 0.031712 APT charges: 1 1 C 1.079516 2 O -0.751951 3 C 1.079523 4 C -0.140837 5 C -0.140822 6 H 0.043518 7 H 0.043517 8 O -0.706648 9 O -0.706644 10 C -0.096350 11 C 0.114620 12 C 0.114609 13 C -0.096348 14 H 0.048059 15 H 0.003845 16 H 0.003847 17 H 0.048060 18 C 0.074748 19 H -0.020090 20 H -0.024415 21 C 0.074752 22 H -0.020091 23 H -0.024416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.079516 2 O -0.751951 3 C 1.079523 4 C -0.097319 5 C -0.097305 8 O -0.706648 9 O -0.706644 10 C -0.048292 11 C 0.118466 12 C 0.118456 13 C -0.048289 18 C 0.030243 21 C 0.030245 Electronic spatial extent (au): = 1919.6583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9135 Y= 0.0000 Z= -1.5522 Tot= 6.1139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1693 YY= -82.0846 ZZ= -69.1615 XY= -0.0001 XZ= -0.6971 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6975 YY= -4.6128 ZZ= 8.3103 XY= -0.0001 XZ= -0.6971 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7834 YYY= 0.0004 ZZZ= 1.7412 XYY= -27.6198 XXY= -0.0003 XXZ= -9.5717 XZZ= 7.9258 YZZ= 0.0000 YYZ= -1.0030 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3611 YYYY= -846.9427 ZZZZ= -371.7462 XXXY= -0.0014 XXXZ= -3.5717 YYYX= -0.0003 YYYZ= 0.0003 ZZZX= 14.3825 ZZZY= 0.0000 XXYY= -393.4034 XXZZ= -282.7403 YYZZ= -183.2090 XXYZ= 0.0002 YYXZ= 1.2285 ZZXY= 0.0000 N-N= 8.133993528624D+02 E-N=-3.054169856537D+03 KE= 6.071001330184D+02 Exact polarizability: 116.711 0.000 120.936 -1.893 0.000 93.075 Approx polarizability: 182.081 0.001 232.690 -16.744 -0.001 170.757 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 --- -446.9477 -14.0579 -0.0004 0.0004 0.0008 4.8482 Low frequencies --- 11.3447 59.7519 118.4587 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2398583 23.7120123 7.2680985 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 -- -446.9472 59.7394 118.4378 Red. masses -- 7.5760 4.5322 6.0188 Frc consts -- 0.8917 0.0095 0.0497 IR Inten -- 1.4417 1.2858 0.2318 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 -0.01 -0.03 -0.10 0.10 -0.05 -0.02 2 8 0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 3 6 0.04 -0.01 -0.02 0.01 -0.03 0.10 -0.10 -0.05 0.02 4 6 0.27 -0.08 -0.25 0.01 0.05 0.04 -0.04 -0.15 -0.02 5 6 0.27 0.08 -0.25 -0.01 0.05 -0.04 0.04 -0.15 0.02 6 1 -0.13 0.07 0.08 0.08 0.10 0.04 -0.03 -0.20 -0.07 7 1 -0.13 -0.07 0.08 -0.08 0.10 -0.04 0.03 -0.20 0.07 8 8 -0.01 0.00 0.01 0.00 -0.04 0.20 -0.28 0.00 0.10 9 8 -0.01 0.00 0.01 0.00 -0.04 -0.20 0.28 0.00 -0.10 10 6 -0.01 0.06 -0.02 -0.04 0.16 -0.07 0.10 0.04 -0.04 11 6 -0.28 0.09 0.24 -0.05 0.03 -0.15 0.18 0.02 -0.08 12 6 -0.28 -0.09 0.24 0.05 0.03 0.15 -0.18 0.02 0.08 13 6 -0.01 -0.06 -0.02 0.04 0.16 0.07 -0.10 0.04 0.04 14 1 0.23 -0.01 -0.12 -0.09 0.27 -0.11 0.19 0.01 -0.08 15 1 -0.16 0.07 0.14 -0.12 0.03 -0.23 0.32 0.00 -0.14 16 1 -0.16 -0.07 0.14 0.12 0.03 0.23 -0.32 0.00 0.14 17 1 0.23 0.01 -0.12 0.09 0.27 0.11 -0.19 0.01 0.08 18 6 -0.01 0.00 0.01 0.01 -0.11 -0.12 0.04 0.12 0.03 19 1 0.13 0.01 0.02 0.08 -0.27 -0.18 -0.07 0.15 0.03 20 1 -0.10 -0.02 -0.17 -0.02 -0.04 -0.25 0.11 0.16 0.17 21 6 -0.01 0.00 0.01 -0.01 -0.11 0.12 -0.04 0.12 -0.03 22 1 0.13 -0.01 0.02 -0.08 -0.27 0.18 0.07 0.15 -0.03 23 1 -0.10 0.02 -0.17 0.02 -0.04 0.25 -0.11 0.16 -0.17 4 5 6 A A A Frequencies -- 126.2733 164.5442 175.5787 Red. masses -- 6.9855 4.9130 15.1525 Frc consts -- 0.0656 0.0784 0.2752 IR Inten -- 4.0389 0.0021 2.3878 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.01 -0.04 0.07 -0.02 -0.08 0.02 0.06 2 8 0.20 0.00 -0.08 0.00 0.07 0.00 -0.53 0.00 0.55 3 6 0.12 -0.01 -0.01 0.04 0.07 0.02 -0.08 -0.02 0.06 4 6 -0.03 0.00 0.17 -0.05 0.10 0.08 0.00 0.00 -0.03 5 6 -0.03 0.00 0.17 0.05 0.10 -0.08 0.00 0.00 -0.03 6 1 -0.06 -0.01 0.17 0.02 0.13 0.06 0.09 -0.02 -0.09 7 1 -0.06 0.01 0.17 -0.02 0.13 -0.06 0.09 0.02 -0.09 8 8 0.21 -0.01 -0.15 0.08 0.07 -0.03 0.26 -0.08 -0.30 9 8 0.21 0.01 -0.15 -0.08 0.07 0.03 0.26 0.08 -0.30 10 6 -0.26 0.00 0.09 0.07 -0.11 -0.04 0.05 0.00 -0.01 11 6 -0.14 0.00 0.05 0.23 -0.13 -0.12 0.02 0.00 0.00 12 6 -0.14 0.00 0.05 -0.23 -0.13 0.12 0.02 0.00 0.00 13 6 -0.26 0.00 0.09 -0.07 -0.11 0.04 0.05 0.00 -0.01 14 1 -0.36 0.00 0.15 0.11 -0.13 -0.05 0.07 0.00 -0.02 15 1 -0.15 0.01 0.08 0.25 -0.14 -0.09 -0.01 0.01 0.01 16 1 -0.15 -0.01 0.08 -0.25 -0.14 0.09 -0.01 -0.01 0.01 17 1 -0.36 0.00 0.15 -0.11 -0.13 0.05 0.07 0.00 -0.02 18 6 -0.05 0.00 -0.06 0.14 -0.05 -0.08 0.00 0.00 0.02 19 1 0.06 0.00 -0.06 0.23 -0.18 -0.13 -0.02 0.00 0.02 20 1 -0.09 0.00 -0.17 0.19 0.16 -0.15 0.01 0.00 0.04 21 6 -0.05 0.00 -0.06 -0.14 -0.05 0.08 0.00 0.00 0.02 22 1 0.06 0.00 -0.06 -0.23 -0.18 0.13 -0.02 0.00 0.02 23 1 -0.09 0.00 -0.17 -0.19 0.16 0.15 0.01 0.00 0.04 7 8 9 A A A Frequencies -- 208.5721 242.2942 365.2273 Red. masses -- 1.9728 3.9016 3.2793 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0710 2.7847 0.1432 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.06 0.00 0.04 -0.03 0.00 0.05 2 8 0.00 0.00 0.00 0.07 0.00 0.02 0.05 0.00 0.02 3 6 -0.02 -0.01 -0.02 0.06 0.00 0.04 -0.03 0.00 0.05 4 6 0.02 -0.03 -0.03 0.03 0.01 0.04 -0.09 -0.01 0.15 5 6 -0.02 -0.03 0.03 0.03 -0.01 0.04 -0.09 0.01 0.15 6 1 -0.01 -0.04 -0.02 0.07 -0.01 0.00 -0.11 0.00 0.18 7 1 0.01 -0.04 0.02 0.07 0.01 0.00 -0.11 0.00 0.18 8 8 -0.05 0.00 0.00 0.10 -0.02 0.06 -0.04 0.02 -0.06 9 8 0.05 0.00 0.00 0.10 0.02 0.06 -0.04 -0.02 -0.06 10 6 -0.05 -0.04 0.04 0.07 0.00 -0.15 0.17 0.00 -0.06 11 6 -0.05 0.02 0.07 -0.08 -0.01 -0.10 -0.10 0.02 0.05 12 6 0.05 0.02 -0.07 -0.08 0.01 -0.10 -0.10 -0.02 0.05 13 6 0.05 -0.04 -0.04 0.07 0.00 -0.15 0.17 0.00 -0.06 14 1 -0.11 -0.05 0.08 0.20 0.00 -0.23 0.36 0.01 -0.19 15 1 -0.03 0.02 0.13 -0.10 0.00 -0.12 -0.17 0.03 0.08 16 1 0.03 0.02 -0.13 -0.10 0.00 -0.12 -0.17 -0.03 0.08 17 1 0.11 -0.05 -0.08 0.20 0.00 -0.23 0.36 -0.01 -0.19 18 6 0.09 0.05 -0.11 -0.23 0.00 0.08 0.03 0.00 -0.11 19 1 0.40 -0.09 -0.14 -0.40 0.00 0.06 0.23 0.00 -0.09 20 1 0.03 0.22 -0.42 -0.15 0.02 0.25 -0.04 0.01 -0.31 21 6 -0.09 0.05 0.11 -0.23 0.00 0.08 0.03 0.00 -0.11 22 1 -0.40 -0.09 0.14 -0.40 0.00 0.06 0.23 0.00 -0.09 23 1 -0.03 0.22 0.42 -0.15 -0.02 0.25 -0.04 -0.01 -0.31 10 11 12 A A A Frequencies -- 409.0487 414.8760 537.5595 Red. masses -- 9.1914 6.2799 4.5763 Frc consts -- 0.9061 0.6369 0.7791 IR Inten -- 7.9884 1.1007 0.4737 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.09 0.12 -0.07 -0.13 -0.01 -0.02 0.00 2 8 0.20 0.00 0.24 0.00 -0.06 0.00 0.00 -0.03 0.00 3 6 0.08 0.02 0.09 -0.12 -0.07 0.13 0.01 -0.02 0.00 4 6 0.18 -0.02 0.07 -0.25 0.03 0.29 0.02 0.02 0.01 5 6 0.18 0.02 0.07 0.25 0.03 -0.29 -0.02 0.02 -0.01 6 1 0.26 0.01 0.06 -0.20 0.14 0.36 0.04 0.04 0.02 7 1 0.26 -0.01 0.06 0.20 0.14 -0.36 -0.04 0.04 -0.02 8 8 -0.25 0.22 -0.24 -0.03 -0.06 -0.14 -0.03 0.00 -0.02 9 8 -0.25 -0.22 -0.24 0.03 -0.06 0.14 0.03 0.00 0.02 10 6 -0.06 0.00 -0.02 -0.11 0.02 0.03 -0.06 0.16 0.20 11 6 0.05 0.00 -0.06 -0.02 0.02 -0.03 0.13 0.03 0.09 12 6 0.05 0.00 -0.06 0.02 0.02 0.03 -0.13 0.03 -0.09 13 6 -0.06 0.00 -0.02 0.11 0.02 -0.03 0.06 0.16 -0.20 14 1 -0.10 -0.02 0.01 -0.23 0.07 0.07 -0.23 0.06 0.38 15 1 0.12 -0.02 -0.11 -0.04 0.03 0.04 -0.06 0.05 -0.08 16 1 0.12 0.02 -0.11 0.04 0.03 -0.04 0.06 0.05 0.08 17 1 -0.10 0.02 0.01 0.23 0.07 -0.07 0.23 0.06 -0.38 18 6 -0.05 0.00 0.07 -0.04 0.08 -0.02 0.15 -0.16 0.11 19 1 -0.20 0.00 0.05 -0.02 0.06 -0.03 0.11 -0.10 0.13 20 1 0.02 0.00 0.23 -0.04 0.07 -0.03 0.21 -0.10 0.18 21 6 -0.05 0.00 0.07 0.04 0.08 0.02 -0.15 -0.16 -0.11 22 1 -0.20 0.00 0.05 0.02 0.06 0.03 -0.11 -0.10 -0.13 23 1 0.02 0.00 0.23 0.04 0.07 0.03 -0.21 -0.10 -0.18 13 14 15 A A A Frequencies -- 552.2941 593.1922 600.5894 Red. masses -- 3.0941 6.0103 4.7769 Frc consts -- 0.5561 1.2461 1.0152 IR Inten -- 0.4160 0.1646 5.9036 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.05 -0.05 0.08 0.05 -0.15 -0.11 -0.08 2 8 0.00 -0.04 0.00 0.05 0.00 -0.01 0.00 -0.13 0.00 3 6 -0.01 -0.03 0.05 -0.05 -0.08 0.05 0.15 -0.11 0.08 4 6 0.02 0.04 0.06 -0.05 -0.03 0.05 0.20 0.12 0.02 5 6 -0.02 0.04 -0.06 -0.05 0.03 0.05 -0.20 0.12 -0.02 6 1 0.00 0.15 0.16 -0.11 0.04 0.14 0.40 0.33 0.10 7 1 0.00 0.15 -0.16 -0.11 -0.04 0.14 -0.40 0.33 -0.10 8 8 -0.04 0.00 -0.05 -0.01 -0.09 -0.02 -0.15 0.06 -0.10 9 8 0.04 0.00 0.05 -0.01 0.09 -0.02 0.15 0.06 0.10 10 6 0.23 0.04 -0.03 -0.10 0.03 -0.21 -0.08 -0.05 -0.03 11 6 -0.07 0.05 0.10 0.02 0.31 -0.01 0.01 -0.02 -0.06 12 6 0.07 0.05 -0.10 0.02 -0.31 -0.01 -0.01 -0.02 0.06 13 6 -0.23 0.04 0.03 -0.10 -0.03 -0.21 0.08 -0.05 0.03 14 1 0.48 -0.04 -0.13 -0.06 -0.21 -0.07 -0.17 0.01 -0.01 15 1 -0.05 0.04 -0.02 0.12 0.30 -0.01 0.00 -0.01 0.04 16 1 0.05 0.04 0.02 0.12 -0.30 -0.01 0.00 -0.01 -0.04 17 1 -0.48 -0.04 0.13 -0.06 0.21 -0.07 0.17 0.01 0.01 18 6 0.02 -0.08 0.02 0.16 0.06 0.13 -0.03 0.04 -0.01 19 1 0.21 -0.09 0.03 -0.08 -0.04 0.07 -0.15 0.05 -0.02 20 1 -0.06 -0.06 -0.19 0.13 -0.11 0.21 0.01 0.00 0.12 21 6 -0.02 -0.08 -0.02 0.16 -0.06 0.13 0.03 0.04 0.01 22 1 -0.21 -0.09 -0.03 -0.08 0.04 0.07 0.15 0.05 0.02 23 1 0.06 -0.06 0.19 0.13 0.11 0.21 -0.01 0.00 -0.12 16 17 18 A A A Frequencies -- 625.2078 717.7968 730.7798 Red. masses -- 9.3276 8.0400 4.1066 Frc consts -- 2.1482 2.4407 1.2921 IR Inten -- 3.6216 22.4974 17.4008 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.33 -0.08 0.12 -0.04 0.27 -0.21 -0.06 0.23 2 8 -0.22 0.00 -0.09 0.00 -0.10 0.00 0.06 0.00 -0.15 3 6 0.04 0.33 -0.08 -0.12 -0.04 -0.27 -0.21 0.06 0.23 4 6 -0.01 0.05 0.07 -0.14 0.35 -0.14 0.04 0.01 -0.06 5 6 -0.01 -0.05 0.07 0.14 0.35 0.14 0.04 -0.01 -0.06 6 1 -0.26 -0.22 -0.04 0.01 0.29 -0.28 0.44 -0.04 -0.30 7 1 -0.26 0.22 -0.04 -0.01 0.29 0.28 0.44 0.04 -0.30 8 8 0.10 0.35 0.07 -0.10 -0.18 0.00 0.07 0.02 -0.05 9 8 0.10 -0.35 0.07 0.10 -0.18 0.00 0.07 -0.02 -0.05 10 6 -0.02 0.00 -0.08 0.02 -0.03 -0.02 0.03 0.00 0.00 11 6 -0.02 0.14 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 12 6 -0.02 -0.14 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 13 6 -0.02 0.00 -0.08 -0.02 -0.03 0.02 0.03 0.00 0.00 14 1 -0.06 -0.09 0.00 0.03 -0.03 -0.03 -0.19 0.04 0.11 15 1 -0.11 0.16 0.09 -0.12 0.03 0.11 -0.15 0.03 0.09 16 1 -0.11 -0.16 0.09 0.12 0.03 -0.11 -0.15 -0.03 0.09 17 1 -0.06 0.09 0.00 -0.03 -0.03 0.03 -0.19 -0.04 0.11 18 6 0.05 0.02 0.04 0.01 0.00 -0.01 0.00 -0.01 0.00 19 1 0.00 -0.03 0.02 -0.04 -0.02 -0.03 -0.01 0.01 0.01 20 1 0.02 -0.04 0.02 0.02 0.00 0.02 0.01 -0.02 0.03 21 6 0.05 -0.02 0.04 -0.01 0.00 0.01 0.00 0.01 0.00 22 1 0.00 0.03 0.02 0.04 -0.02 0.03 -0.01 -0.01 0.01 23 1 0.02 0.04 0.02 -0.02 0.00 -0.02 0.01 0.02 0.03 19 20 21 A A A Frequencies -- 747.0277 759.7433 814.3187 Red. masses -- 1.2783 8.4054 1.2313 Frc consts -- 0.4203 2.8585 0.4810 IR Inten -- 15.5203 1.8860 30.8067 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 0.38 0.05 -0.32 -0.02 -0.01 0.02 2 8 0.01 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 -0.01 3 6 0.04 -0.02 -0.04 -0.38 0.05 0.32 -0.02 0.01 0.02 4 6 -0.01 0.02 0.00 0.13 0.05 -0.21 0.02 -0.02 -0.01 5 6 -0.01 -0.02 0.00 -0.13 0.05 0.21 0.02 0.02 -0.01 6 1 0.14 -0.01 -0.11 0.28 0.11 -0.23 -0.34 0.10 0.28 7 1 0.14 0.01 -0.11 -0.28 0.11 0.23 -0.34 -0.10 0.28 8 8 -0.02 -0.01 0.01 0.08 -0.06 -0.09 0.01 0.00 0.00 9 8 -0.02 0.01 0.01 -0.08 -0.06 0.09 0.01 0.00 0.00 10 6 0.06 -0.01 -0.02 -0.01 -0.02 -0.02 0.02 0.00 -0.01 11 6 -0.01 0.03 0.00 0.02 0.00 -0.02 -0.01 -0.05 -0.01 12 6 -0.01 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.05 -0.01 13 6 0.06 0.01 -0.02 0.01 -0.02 0.02 0.02 0.00 -0.01 14 1 -0.41 0.06 0.23 -0.07 0.00 0.01 -0.13 0.08 0.03 15 1 -0.40 0.11 0.25 0.00 0.00 0.01 -0.10 -0.04 0.02 16 1 -0.40 -0.11 0.25 0.00 0.00 -0.01 -0.10 0.04 0.02 17 1 -0.41 -0.06 0.23 0.07 0.00 -0.01 -0.13 -0.08 0.03 18 6 -0.01 -0.02 0.00 0.04 0.00 0.00 0.05 -0.03 -0.04 19 1 -0.03 -0.01 0.00 -0.06 0.01 0.00 -0.27 0.20 0.02 20 1 0.01 -0.01 0.02 0.08 0.01 0.10 0.11 -0.21 0.29 21 6 -0.01 0.02 0.00 -0.04 0.00 0.00 0.05 0.03 -0.04 22 1 -0.03 0.01 0.00 0.06 0.01 0.00 -0.26 -0.20 0.02 23 1 0.01 0.01 0.02 -0.08 0.01 -0.10 0.11 0.21 0.29 22 23 24 A A A Frequencies -- 838.6653 847.2679 863.6583 Red. masses -- 2.7115 1.5549 1.3084 Frc consts -- 1.1237 0.6577 0.5750 IR Inten -- 0.6695 0.5541 20.6626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.03 2 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 3 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.03 4 6 -0.01 0.00 0.00 0.01 0.03 -0.02 0.02 -0.01 -0.03 5 6 -0.01 0.00 0.00 -0.01 0.03 0.02 0.02 0.01 -0.03 6 1 0.08 -0.04 -0.08 0.00 0.04 0.00 -0.34 0.13 0.27 7 1 0.08 0.04 -0.08 0.00 0.04 0.00 -0.34 -0.13 0.27 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.04 0.01 0.07 -0.05 0.04 0.09 0.04 0.01 -0.01 11 6 0.05 0.11 0.05 -0.02 -0.07 0.02 0.05 0.02 -0.01 12 6 0.05 -0.11 0.05 0.02 -0.07 -0.02 0.05 -0.02 -0.01 13 6 0.04 -0.01 0.07 0.05 0.04 -0.09 0.04 -0.01 -0.01 14 1 0.05 -0.04 0.10 0.26 -0.02 -0.06 -0.27 0.03 0.17 15 1 0.26 0.09 0.12 0.46 -0.16 -0.33 0.14 0.01 -0.03 16 1 0.26 -0.09 0.12 -0.46 -0.16 0.33 0.14 -0.01 -0.03 17 1 0.05 0.04 0.10 -0.26 -0.02 0.06 -0.27 -0.03 0.17 18 6 -0.08 0.16 -0.14 -0.07 0.02 0.00 -0.07 0.03 0.01 19 1 -0.32 0.40 -0.07 0.11 0.01 0.01 0.14 -0.17 -0.06 20 1 -0.06 -0.09 0.14 -0.14 0.02 -0.16 -0.07 0.25 -0.20 21 6 -0.08 -0.16 -0.14 0.07 0.02 0.00 -0.07 -0.03 0.01 22 1 -0.32 -0.40 -0.07 -0.11 0.01 -0.01 0.14 0.17 -0.06 23 1 -0.06 0.09 0.14 0.14 0.02 0.16 -0.07 -0.25 -0.20 25 26 27 A A A Frequencies -- 893.8415 902.4511 915.4804 Red. masses -- 8.3374 3.5685 2.5878 Frc consts -- 3.9247 1.7123 1.2778 IR Inten -- 4.6300 135.7222 13.2503 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.04 -0.04 -0.12 -0.04 0.01 -0.05 0.02 2 8 0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 3 6 0.01 0.08 0.04 0.04 -0.12 0.04 -0.01 -0.05 -0.02 4 6 -0.31 0.04 -0.28 -0.01 0.02 0.03 0.06 0.01 0.01 5 6 -0.31 -0.04 -0.28 0.01 0.02 -0.03 -0.06 0.01 -0.01 6 1 -0.29 0.14 -0.22 0.49 -0.02 -0.25 -0.18 0.19 0.29 7 1 -0.29 -0.14 -0.22 -0.49 -0.02 0.25 0.18 0.19 -0.29 8 8 0.07 0.08 0.03 -0.01 -0.09 0.00 -0.01 -0.06 0.01 9 8 0.07 -0.08 0.03 0.01 -0.09 0.00 0.01 -0.06 -0.01 10 6 -0.03 -0.01 0.01 0.02 -0.01 0.04 -0.03 0.03 -0.05 11 6 0.00 0.00 0.00 0.04 0.06 0.01 -0.08 -0.10 -0.01 12 6 0.00 0.00 0.00 -0.04 0.06 -0.01 0.08 -0.10 0.01 13 6 -0.03 0.01 0.01 -0.02 -0.01 -0.04 0.03 0.03 0.05 14 1 0.17 -0.04 -0.08 0.01 -0.12 0.12 0.02 0.21 -0.21 15 1 -0.06 0.01 0.05 0.01 0.07 0.09 -0.09 -0.11 -0.11 16 1 -0.06 -0.01 0.05 -0.01 0.07 -0.09 0.09 -0.11 0.11 17 1 0.17 0.04 -0.08 -0.01 -0.12 -0.12 -0.02 0.21 0.21 18 6 0.03 -0.01 0.00 -0.07 -0.01 -0.02 0.11 0.03 0.07 19 1 0.01 0.02 0.01 -0.01 -0.12 -0.06 0.14 0.21 0.14 20 1 0.00 -0.08 0.00 -0.14 -0.10 -0.13 0.18 0.16 0.14 21 6 0.03 0.01 0.00 0.07 -0.01 0.02 -0.11 0.03 -0.07 22 1 0.01 -0.02 0.01 0.01 -0.12 0.06 -0.14 0.21 -0.14 23 1 0.00 0.08 0.00 0.14 -0.10 0.13 -0.18 0.16 -0.14 28 29 30 A A A Frequencies -- 939.0429 983.5634 989.0441 Red. masses -- 1.4664 1.7905 1.2804 Frc consts -- 0.7619 1.0205 0.7379 IR Inten -- 0.3058 5.7542 4.2235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 2 8 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 3 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.07 0.01 0.01 0.02 0.00 -0.02 0.02 0.02 -0.01 5 6 0.07 0.01 -0.01 -0.02 0.00 0.02 0.02 -0.02 -0.01 6 1 0.39 -0.19 -0.38 -0.10 0.06 0.09 -0.03 0.18 0.14 7 1 -0.39 -0.19 0.38 0.10 0.06 -0.09 -0.03 -0.18 0.14 8 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.03 0.00 0.13 0.04 0.02 -0.05 -0.03 0.00 11 6 -0.03 -0.08 -0.01 0.00 -0.09 0.00 0.07 -0.02 -0.01 12 6 0.03 -0.08 0.01 0.00 -0.09 0.00 0.07 0.02 -0.01 13 6 -0.01 0.03 0.00 -0.13 0.04 -0.02 -0.05 0.03 0.00 14 1 0.04 0.09 -0.06 -0.51 0.12 0.37 0.27 -0.11 -0.16 15 1 -0.24 -0.05 0.01 -0.05 -0.08 -0.03 -0.35 0.07 0.41 16 1 0.24 -0.05 -0.01 0.05 -0.08 0.03 -0.35 -0.07 0.41 17 1 -0.04 0.09 0.06 0.51 0.12 -0.37 0.27 0.11 -0.16 18 6 0.02 0.03 0.05 -0.07 0.04 -0.02 -0.02 0.04 0.00 19 1 0.20 0.12 0.10 0.04 0.04 -0.01 0.01 -0.01 -0.02 20 1 0.01 0.11 -0.04 -0.09 0.07 -0.08 0.04 0.17 0.01 21 6 -0.02 0.03 -0.05 0.07 0.04 0.02 -0.02 -0.04 0.00 22 1 -0.20 0.12 -0.10 -0.04 0.04 0.01 0.01 0.01 -0.02 23 1 -0.01 0.11 0.04 0.09 0.07 0.08 0.04 -0.17 0.01 31 32 33 A A A Frequencies -- 1024.4839 1029.0849 1053.0598 Red. masses -- 1.6588 2.6719 1.8126 Frc consts -- 1.0258 1.6671 1.1843 IR Inten -- 1.7117 2.4700 7.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 2 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 4 6 0.03 -0.01 -0.01 -0.01 -0.02 0.01 0.01 0.00 -0.04 5 6 -0.03 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.04 6 1 -0.10 0.05 0.11 0.01 -0.15 -0.11 -0.26 0.02 0.10 7 1 0.10 0.05 -0.11 0.01 0.15 -0.11 0.26 0.02 -0.10 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.05 0.10 -0.01 -0.10 -0.13 -0.05 0.00 -0.03 11 6 0.04 -0.07 -0.02 -0.05 -0.13 0.04 0.08 0.02 -0.05 12 6 -0.04 -0.07 0.02 -0.05 0.13 0.04 -0.08 0.02 0.05 13 6 0.00 0.05 -0.10 -0.01 0.10 -0.13 0.05 0.00 0.03 14 1 0.37 -0.05 -0.07 -0.23 -0.06 -0.04 0.02 -0.01 -0.07 15 1 -0.44 0.02 0.26 0.25 -0.17 0.24 -0.21 0.07 0.16 16 1 0.44 0.02 -0.26 0.25 0.17 0.24 0.21 0.07 -0.16 17 1 -0.37 -0.05 0.07 -0.23 0.06 -0.04 -0.02 -0.01 0.07 18 6 -0.04 0.03 -0.08 0.04 0.15 0.05 -0.07 -0.01 0.13 19 1 -0.16 0.02 -0.10 0.21 0.31 0.13 0.35 -0.13 0.11 20 1 0.02 0.03 0.07 0.04 0.17 0.03 -0.22 0.07 -0.32 21 6 0.04 0.03 0.08 0.04 -0.15 0.05 0.07 -0.01 -0.13 22 1 0.16 0.02 0.10 0.21 -0.31 0.13 -0.35 -0.13 -0.11 23 1 -0.02 0.03 -0.07 0.04 -0.17 0.03 0.22 0.07 0.32 34 35 36 A A A Frequencies -- 1063.0496 1084.0528 1114.5984 Red. masses -- 1.2496 2.4703 1.7506 Frc consts -- 0.8320 1.7104 1.2814 IR Inten -- 6.4658 35.3638 0.7820 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.11 0.09 0.13 0.00 0.00 0.00 2 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 3 6 0.03 -0.01 0.01 -0.11 0.09 -0.13 0.00 0.00 0.00 4 6 -0.03 0.07 -0.02 0.09 -0.07 0.11 0.00 0.00 0.00 5 6 -0.03 -0.07 -0.02 -0.09 -0.07 -0.11 0.00 0.00 0.00 6 1 0.31 0.56 0.21 0.54 0.28 0.18 0.00 0.02 0.01 7 1 0.31 -0.56 0.21 -0.54 0.28 -0.18 0.00 -0.02 0.01 8 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 10 6 0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.01 0.10 0.05 11 6 -0.04 0.00 0.01 0.03 0.00 -0.02 -0.04 0.01 -0.07 12 6 -0.04 0.00 0.01 -0.03 0.00 0.02 -0.04 -0.01 -0.07 13 6 0.01 0.02 -0.01 0.01 0.00 0.01 0.01 -0.10 0.05 14 1 -0.05 -0.02 0.03 -0.01 -0.01 -0.01 -0.03 0.44 -0.14 15 1 0.12 -0.03 -0.08 -0.05 0.02 0.04 -0.26 0.03 -0.24 16 1 0.12 0.03 -0.08 0.05 0.02 -0.04 -0.26 -0.03 -0.24 17 1 -0.05 0.02 0.03 0.01 -0.01 0.01 -0.03 -0.44 -0.14 18 6 0.01 0.01 0.01 -0.04 0.00 0.03 0.04 0.11 0.03 19 1 0.03 0.07 0.03 0.10 -0.04 0.03 0.11 0.16 0.05 20 1 -0.03 -0.08 -0.01 -0.07 0.02 -0.08 0.10 0.27 0.06 21 6 0.01 -0.01 0.01 0.04 0.00 -0.03 0.04 -0.11 0.03 22 1 0.03 -0.07 0.03 -0.10 -0.04 -0.03 0.11 -0.16 0.05 23 1 -0.03 0.08 -0.01 0.07 0.02 0.08 0.10 -0.27 0.06 37 38 39 A A A Frequencies -- 1187.0521 1192.4381 1236.3754 Red. masses -- 1.1898 1.0424 1.1243 Frc consts -- 0.9878 0.8733 1.0126 IR Inten -- 1.0536 2.0944 19.0528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.02 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 6 1 -0.03 0.01 0.03 0.06 0.02 -0.01 0.08 0.04 0.00 7 1 0.03 0.01 -0.03 0.06 -0.02 -0.01 0.08 -0.04 0.00 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.04 0.03 -0.01 0.02 -0.01 0.01 -0.02 0.00 11 6 -0.03 0.04 -0.06 0.00 0.00 0.02 -0.04 -0.01 0.03 12 6 0.03 0.04 0.06 0.00 0.00 0.02 -0.04 0.01 0.03 13 6 -0.01 -0.04 -0.03 -0.01 -0.02 -0.01 0.01 0.02 0.00 14 1 0.07 -0.36 0.21 -0.08 0.41 -0.23 0.02 -0.18 0.10 15 1 -0.28 0.05 -0.47 0.25 -0.02 0.32 0.02 -0.03 -0.12 16 1 0.28 0.05 0.47 0.25 0.02 0.32 0.02 0.03 -0.12 17 1 -0.07 -0.36 -0.21 -0.08 -0.41 -0.23 0.02 0.18 0.10 18 6 0.00 0.01 0.01 0.01 -0.01 -0.01 0.02 0.00 -0.04 19 1 0.03 0.05 0.03 -0.15 -0.27 -0.12 -0.18 -0.23 -0.14 20 1 0.04 0.11 0.01 0.03 0.00 0.03 0.29 0.43 0.24 21 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 -0.04 22 1 -0.03 0.05 -0.03 -0.15 0.27 -0.12 -0.18 0.23 -0.14 23 1 -0.04 0.11 -0.01 0.03 0.00 0.03 0.29 -0.43 0.24 40 41 42 A A A Frequencies -- 1266.8993 1291.2490 1318.8047 Red. masses -- 7.5855 1.0895 1.9942 Frc consts -- 7.1733 1.0703 2.0435 IR Inten -- 254.2358 1.4076 3.5701 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.18 0.28 0.00 0.00 0.00 -0.01 -0.01 -0.02 2 8 -0.19 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.31 -0.18 0.28 0.00 0.00 0.00 -0.01 0.01 -0.02 4 6 -0.14 -0.07 -0.10 0.00 0.00 0.01 -0.02 -0.04 0.01 5 6 -0.14 0.07 -0.10 0.00 0.00 -0.01 -0.02 0.04 0.01 6 1 -0.20 -0.24 -0.22 0.00 -0.04 -0.03 0.13 0.06 0.02 7 1 -0.20 0.24 -0.22 0.00 -0.04 0.03 0.13 -0.06 0.02 8 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 9 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.06 -0.06 11 6 0.01 -0.01 0.03 -0.02 0.00 0.02 0.07 0.02 0.08 12 6 0.01 0.01 0.03 0.02 0.00 -0.02 0.07 -0.02 0.08 13 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.06 -0.06 14 1 0.02 -0.09 0.04 0.01 0.03 -0.02 -0.05 0.15 -0.12 15 1 -0.03 -0.01 -0.08 0.03 -0.01 0.02 0.03 0.01 -0.03 16 1 -0.03 0.01 -0.08 -0.03 -0.01 -0.02 0.03 -0.01 -0.03 17 1 0.02 0.09 0.04 -0.01 0.03 0.02 -0.05 -0.15 -0.12 18 6 0.00 -0.01 -0.02 -0.04 -0.01 0.04 -0.06 -0.13 -0.04 19 1 -0.03 -0.02 -0.03 -0.11 -0.42 -0.13 0.24 0.42 0.19 20 1 0.11 0.18 0.09 0.18 0.49 0.13 0.16 0.29 0.13 21 6 0.00 0.01 -0.02 0.04 -0.01 -0.04 -0.06 0.13 -0.04 22 1 -0.03 0.02 -0.03 0.11 -0.42 0.13 0.24 -0.42 0.19 23 1 0.11 -0.18 0.09 -0.18 0.49 -0.13 0.16 -0.29 0.13 43 44 45 A A A Frequencies -- 1340.4286 1371.6340 1407.2743 Red. masses -- 1.8406 1.3197 1.5851 Frc consts -- 1.9484 1.4628 1.8496 IR Inten -- 0.5795 0.4871 2.6835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.12 -0.07 -0.12 0.01 0.00 0.01 0.01 0.00 0.01 5 6 0.12 -0.07 0.12 -0.01 0.00 -0.01 -0.01 0.00 -0.01 6 1 0.26 0.58 0.23 0.00 -0.02 -0.01 -0.02 -0.03 -0.01 7 1 -0.26 0.58 -0.23 0.00 -0.02 0.01 0.02 -0.03 0.01 8 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 0.06 -0.01 11 6 -0.01 0.00 0.00 0.02 -0.01 0.03 -0.07 -0.04 -0.08 12 6 0.01 0.00 0.00 -0.02 -0.01 -0.03 0.07 -0.04 0.08 13 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.06 0.01 14 1 0.01 -0.01 0.01 -0.04 0.24 -0.13 0.06 -0.39 0.25 15 1 0.01 0.00 0.00 -0.18 -0.01 -0.27 0.18 -0.05 0.32 16 1 -0.01 0.00 0.00 0.18 -0.01 0.27 -0.18 -0.05 -0.32 17 1 -0.01 -0.01 -0.01 0.04 0.24 0.13 -0.06 -0.39 -0.25 18 6 0.01 0.01 0.01 0.05 0.08 0.04 0.07 0.05 0.06 19 1 -0.03 -0.08 -0.03 -0.19 -0.35 -0.15 -0.12 -0.24 -0.06 20 1 0.02 0.02 0.01 -0.15 -0.29 -0.11 -0.08 -0.19 -0.09 21 6 -0.01 0.01 -0.01 -0.05 0.08 -0.04 -0.07 0.05 -0.06 22 1 0.03 -0.08 0.03 0.19 -0.35 0.15 0.12 -0.24 0.06 23 1 -0.02 0.02 -0.01 0.15 -0.29 0.11 0.08 -0.19 0.09 46 47 48 A A A Frequencies -- 1436.6283 1482.4082 1516.1181 Red. masses -- 3.0449 1.9536 1.1119 Frc consts -- 3.7027 2.5295 1.5058 IR Inten -- 26.2285 3.3397 3.4204 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.05 0.26 0.00 0.01 0.08 0.00 0.00 0.00 0.00 5 6 0.05 -0.26 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 6 1 -0.35 -0.15 -0.18 -0.06 -0.03 -0.07 -0.01 0.00 0.00 7 1 -0.35 0.15 -0.18 -0.06 0.03 -0.07 0.01 0.00 0.00 8 8 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.07 0.04 -0.02 -0.08 -0.05 -0.01 0.01 -0.03 11 6 -0.06 0.06 -0.05 0.08 -0.01 0.13 0.00 -0.01 0.02 12 6 -0.06 -0.06 -0.05 0.08 0.01 0.13 0.00 -0.01 -0.02 13 6 0.01 0.07 0.04 -0.02 0.08 -0.05 0.01 0.01 0.03 14 1 0.01 0.09 -0.07 -0.08 0.21 -0.23 0.01 -0.07 0.02 15 1 0.22 0.03 0.14 -0.27 0.00 -0.46 -0.02 -0.01 -0.03 16 1 0.22 -0.03 0.14 -0.27 0.00 -0.46 0.02 -0.01 0.03 17 1 0.01 -0.09 -0.07 -0.08 -0.21 -0.23 -0.01 -0.07 -0.02 18 6 0.00 -0.07 0.00 -0.01 0.04 -0.01 -0.03 0.04 -0.03 19 1 0.09 0.22 0.12 -0.12 -0.14 -0.10 0.44 -0.22 -0.07 20 1 0.14 0.24 0.06 -0.08 -0.10 -0.05 0.07 -0.23 0.42 21 6 0.00 0.07 0.00 -0.01 -0.04 -0.02 0.03 0.04 0.03 22 1 0.09 -0.22 0.12 -0.12 0.14 -0.10 -0.44 -0.22 0.07 23 1 0.14 -0.24 0.06 -0.08 0.10 -0.05 -0.07 -0.23 -0.42 49 50 51 A A A Frequencies -- 1535.5045 1558.2964 1589.3840 Red. masses -- 1.3486 2.6194 3.3565 Frc consts -- 1.8735 3.7475 4.9957 IR Inten -- 7.8911 3.2429 9.4510 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 0.00 2 8 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 0.01 0.00 0.00 0.00 4 6 0.00 -0.05 0.00 0.00 0.11 0.01 0.01 0.00 0.00 5 6 0.00 0.05 0.00 0.00 -0.11 0.01 -0.01 0.00 0.00 6 1 0.05 0.02 0.05 -0.03 -0.03 -0.10 -0.03 0.00 0.02 7 1 0.05 -0.02 0.05 -0.03 0.03 -0.10 0.03 0.00 -0.02 8 8 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.00 -0.08 0.03 -0.02 0.21 -0.07 0.08 -0.11 0.20 11 6 -0.01 0.02 -0.02 0.03 -0.08 0.05 -0.09 0.08 -0.19 12 6 -0.01 -0.02 -0.02 0.03 0.08 0.05 0.09 0.08 0.19 13 6 0.00 0.08 0.03 -0.02 -0.21 -0.07 -0.08 -0.11 -0.20 14 1 -0.02 0.08 -0.07 0.03 -0.21 0.19 0.00 0.44 -0.11 15 1 0.01 0.02 -0.03 0.01 -0.08 0.08 0.17 0.09 0.23 16 1 0.01 -0.02 -0.03 0.01 0.08 0.08 -0.17 0.09 -0.23 17 1 -0.02 -0.08 -0.07 0.03 0.21 0.19 0.00 0.44 0.11 18 6 0.04 -0.04 0.03 0.03 0.01 0.02 0.01 0.00 0.02 19 1 -0.42 0.23 0.08 -0.42 0.07 0.00 0.25 -0.02 0.04 20 1 -0.05 0.25 -0.41 -0.10 0.10 -0.35 0.04 -0.08 0.15 21 6 0.04 0.04 0.03 0.03 -0.01 0.02 -0.01 0.00 -0.02 22 1 -0.42 -0.23 0.08 -0.42 -0.07 0.00 -0.25 -0.02 -0.04 23 1 -0.05 -0.25 -0.41 -0.10 -0.10 -0.35 -0.04 -0.08 -0.15 52 53 54 A A A Frequencies -- 1853.8256 1913.3312 3034.3030 Red. masses -- 12.7582 12.5313 1.0701 Frc consts -- 25.8332 27.0288 5.8049 IR Inten -- 570.0299 271.5541 16.8404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.50 -0.15 -0.23 0.53 -0.13 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 3 6 0.26 0.50 0.15 -0.23 -0.53 -0.13 0.00 0.00 0.00 4 6 -0.03 -0.05 -0.03 0.04 0.05 0.02 0.00 0.00 0.00 5 6 0.03 -0.05 0.03 0.04 -0.05 0.02 0.00 0.00 0.00 6 1 0.05 0.11 0.04 -0.06 -0.12 -0.03 0.00 0.00 0.00 7 1 -0.05 0.11 -0.04 -0.06 0.12 -0.03 0.00 0.00 0.00 8 8 -0.14 -0.34 -0.08 0.13 0.32 0.07 0.00 0.00 0.00 9 8 0.14 -0.34 0.08 0.13 -0.32 0.07 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.04 0.00 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 16 1 -0.04 0.00 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 17 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 19 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 0.18 20 1 0.01 0.01 0.00 -0.01 -0.02 0.00 0.59 -0.21 -0.25 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 22 1 0.01 0.00 0.00 0.00 0.01 0.00 0.03 -0.06 -0.18 23 1 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.59 -0.21 0.25 55 56 57 A A A Frequencies -- 3050.4611 3076.1044 3095.3363 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8471 6.1032 6.1961 IR Inten -- 35.8538 9.0435 30.9265 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 16 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 -0.03 0.00 0.02 0.01 -0.06 -0.02 -0.01 0.06 19 1 0.03 0.09 -0.25 -0.05 -0.24 0.63 0.05 0.23 -0.61 20 1 -0.57 0.20 0.25 -0.16 0.06 0.05 0.23 -0.09 -0.08 21 6 0.04 0.03 0.00 -0.02 0.01 0.06 -0.02 0.01 0.06 22 1 0.03 -0.09 -0.25 0.05 -0.24 -0.63 0.05 -0.23 -0.61 23 1 -0.57 -0.20 0.25 0.16 0.06 -0.05 0.23 0.09 -0.08 58 59 60 A A A Frequencies -- 3185.2912 3189.7343 3200.4910 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4920 6.5259 6.5923 IR Inten -- 1.6067 1.0662 10.2746 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.04 11 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 -0.01 -0.04 0.00 12 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.01 -0.04 0.00 13 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.04 14 1 -0.21 -0.23 -0.34 -0.13 -0.14 -0.20 0.25 0.26 0.39 15 1 0.08 0.53 -0.03 0.10 0.64 -0.04 0.07 0.45 -0.03 16 1 -0.08 0.53 0.03 0.10 -0.64 -0.04 -0.07 0.45 0.03 17 1 0.21 -0.23 0.34 -0.13 0.14 -0.20 -0.25 0.26 -0.39 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3211.9060 3250.4959 3264.8632 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6691 6.7817 6.9016 IR Inten -- 5.6730 0.8528 0.6247 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 8 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 -0.02 0.04 -0.04 -0.02 0.04 -0.04 5 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 6 1 0.00 0.00 0.00 0.25 -0.42 0.51 0.25 -0.42 0.50 7 1 0.00 0.00 0.00 -0.25 -0.42 -0.51 0.25 0.42 0.50 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 16 1 0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 17 1 0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.405792128.384692790.12391 X 0.99985 0.00000 0.01722 Y 0.00000 1.00000 0.00000 Z -0.01722 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04069 0.03104 Rotational constants (GHZ): 1.22405 0.84794 0.64683 1 imaginary frequencies ignored. Zero-point vibrational energy 475881.0 (Joules/Mol) 113.73828 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.95 170.41 181.68 236.74 252.62 (Kelvin) 300.09 348.61 525.48 588.53 596.91 773.43 794.63 853.47 864.11 899.53 1032.75 1051.43 1074.80 1093.10 1171.62 1206.65 1219.03 1242.61 1286.04 1298.42 1317.17 1351.07 1415.13 1423.01 1474.00 1480.62 1515.12 1529.49 1559.71 1603.66 1707.90 1715.65 1778.87 1822.78 1857.82 1897.46 1928.58 1973.47 2024.75 2066.99 2132.85 2181.35 2209.25 2242.04 2286.77 2667.24 2752.85 4365.68 4388.93 4425.82 4453.49 4582.92 4589.31 4604.79 4621.21 4676.73 4697.40 Zero-point correction= 0.181253 (Hartree/Particle) Thermal correction to Energy= 0.191607 Thermal correction to Enthalpy= 0.192551 Thermal correction to Gibbs Free Energy= 0.145069 Sum of electronic and zero-point Energies= -612.502143 Sum of electronic and thermal Energies= -612.491790 Sum of electronic and thermal Enthalpies= -612.490846 Sum of electronic and thermal Free Energies= -612.538328 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.235 40.808 99.935 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.549 Vibrational 118.458 34.846 27.947 Vibration 1 0.597 1.974 4.466 Vibration 2 0.609 1.934 3.126 Vibration 3 0.611 1.927 3.002 Vibration 4 0.623 1.886 2.497 Vibration 5 0.628 1.872 2.375 Vibration 6 0.642 1.828 2.056 Vibration 7 0.658 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.539 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187552D-66 -66.726878 -153.644314 Total V=0 0.440311D+17 16.643760 38.323673 Vib (Bot) 0.189590D-80 -80.722185 -185.869700 Vib (Bot) 1 0.345683D+01 0.538679 1.240353 Vib (Bot) 2 0.172606D+01 0.237056 0.545843 Vib (Bot) 3 0.161597D+01 0.208432 0.479932 Vib (Bot) 4 0.122690D+01 0.088809 0.204491 Vib (Bot) 5 0.114566D+01 0.059056 0.135982 Vib (Bot) 6 0.952810D+00 -0.020994 -0.048340 Vib (Bot) 7 0.808418D+00 -0.092364 -0.212676 Vib (Bot) 8 0.500098D+00 -0.300944 -0.692950 Vib (Bot) 9 0.432829D+00 -0.363684 -0.837413 Vib (Bot) 10 0.424885D+00 -0.371729 -0.855937 Vib (Bot) 11 0.295410D+00 -0.529575 -1.219391 Vib (Bot) 12 0.283521D+00 -0.547415 -1.260470 Vib (Bot) 13 0.253483D+00 -0.596051 -1.372457 Vib (Bot) 14 0.248471D+00 -0.604724 -1.392428 Vib (V=0) 0.445095D+03 2.648452 6.098287 Vib (V=0) 1 0.399281D+01 0.601278 1.384495 Vib (V=0) 2 0.229702D+01 0.361165 0.831614 Vib (V=0) 3 0.219155D+01 0.340752 0.784609 Vib (V=0) 4 0.182487D+01 0.261232 0.601510 Vib (V=0) 5 0.175002D+01 0.243042 0.559625 Vib (V=0) 6 0.157603D+01 0.197565 0.454911 Vib (V=0) 7 0.145055D+01 0.161532 0.371941 Vib (V=0) 8 0.120718D+01 0.081771 0.188284 Vib (V=0) 9 0.116132D+01 0.064951 0.149555 Vib (V=0) 10 0.115615D+01 0.063013 0.145092 Vib (V=0) 11 0.108075D+01 0.033724 0.077652 Vib (V=0) 12 0.107479D+01 0.031324 0.072126 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105834D+01 0.024623 0.056697 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105923D+07 6.024992 13.873056 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001083 -0.000018962 0.000014428 2 8 0.000010258 0.000000115 -0.000011483 3 6 0.000000577 0.000019180 0.000014911 4 6 0.000012375 -0.000031423 -0.000003001 5 6 0.000011861 0.000030985 -0.000003277 6 1 -0.000000597 -0.000004541 0.000018400 7 1 -0.000000360 0.000004622 0.000018322 8 8 0.000000872 -0.000007083 0.000004578 9 8 0.000000942 0.000007073 0.000004502 10 6 -0.000015980 0.000011062 -0.000008717 11 6 -0.000002850 -0.000003630 0.000023399 12 6 -0.000002936 0.000003688 0.000023740 13 6 -0.000016624 -0.000011200 -0.000008637 14 1 -0.000017381 -0.000006281 -0.000006674 15 1 0.000003412 -0.000010978 -0.000006135 16 1 0.000003317 0.000011023 -0.000006018 17 1 -0.000017428 0.000006273 -0.000006683 18 6 -0.000002055 0.000009659 -0.000023402 19 1 0.000007273 -0.000004138 0.000001843 20 1 0.000009544 -0.000005765 -0.000009356 21 6 -0.000002162 -0.000009586 -0.000023221 22 1 0.000007326 0.000004168 0.000001831 23 1 0.000009534 0.000005739 -0.000009349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031423 RMS 0.000011775 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021062 RMS 0.000007048 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02304 0.00131 0.00286 0.00707 0.01014 Eigenvalues --- 0.01315 0.01396 0.01505 0.01719 0.01722 Eigenvalues --- 0.01972 0.02251 0.02582 0.02582 0.02999 Eigenvalues --- 0.03481 0.03733 0.04026 0.04149 0.04285 Eigenvalues --- 0.04410 0.04634 0.04778 0.05164 0.05940 Eigenvalues --- 0.06234 0.07091 0.07371 0.08081 0.08386 Eigenvalues --- 0.09311 0.10487 0.11708 0.11813 0.11992 Eigenvalues --- 0.13725 0.14322 0.17676 0.18668 0.23150 Eigenvalues --- 0.24206 0.25363 0.25673 0.27037 0.28194 Eigenvalues --- 0.29146 0.32555 0.32887 0.33617 0.33803 Eigenvalues --- 0.34000 0.34178 0.35913 0.35948 0.36080 Eigenvalues --- 0.36189 0.37318 0.37398 0.40916 0.42184 Eigenvalues --- 0.44084 0.90868 0.91781 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 D67 1 -0.55713 -0.55713 0.14701 -0.14700 -0.14080 D46 D72 D59 D68 D49 1 0.14080 0.13380 -0.13379 -0.12834 0.12834 Angle between quadratic step and forces= 47.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036608 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R2 2.79583 0.00000 0.00000 0.00002 0.00002 2.79585 R3 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27094 R4 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R5 2.79583 0.00000 0.00000 0.00002 0.00002 2.79585 R6 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27094 R7 2.63431 -0.00002 0.00000 -0.00007 -0.00007 2.63424 R8 2.04409 -0.00001 0.00000 -0.00004 -0.00004 2.04405 R9 4.28679 0.00001 0.00000 -0.00026 -0.00026 4.28653 R10 2.04409 -0.00001 0.00000 -0.00004 -0.00004 2.04405 R11 4.28673 0.00001 0.00000 -0.00020 -0.00020 4.28653 R12 2.62912 -0.00002 0.00000 -0.00004 -0.00004 2.62908 R13 2.65143 0.00000 0.00000 -0.00001 -0.00001 2.65142 R14 2.05354 -0.00001 0.00000 -0.00003 -0.00003 2.05351 R15 2.05508 -0.00001 0.00000 -0.00003 -0.00003 2.05506 R16 2.86307 -0.00001 0.00000 0.00001 0.00001 2.86308 R17 2.62912 -0.00002 0.00000 -0.00004 -0.00004 2.62908 R18 2.05508 -0.00001 0.00000 -0.00003 -0.00003 2.05506 R19 2.86307 -0.00001 0.00000 0.00001 0.00001 2.86308 R20 2.05354 -0.00001 0.00000 -0.00003 -0.00003 2.05351 R21 2.06950 -0.00001 0.00000 -0.00003 -0.00003 2.06947 R22 2.07499 -0.00001 0.00000 -0.00003 -0.00003 2.07495 R23 2.94460 -0.00001 0.00000 0.00002 0.00002 2.94463 R24 2.06950 -0.00001 0.00000 -0.00003 -0.00003 2.06947 R25 2.07499 -0.00001 0.00000 -0.00003 -0.00003 2.07495 A1 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A2 2.12559 0.00000 0.00000 0.00001 0.00001 2.12560 A3 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A4 1.90734 0.00000 0.00000 0.00003 0.00003 1.90737 A5 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A6 2.12559 0.00000 0.00000 0.00001 0.00001 2.12560 A7 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A8 1.87616 0.00000 0.00000 0.00002 0.00002 1.87618 A9 2.09477 -0.00001 0.00000 -0.00004 -0.00004 2.09473 A10 1.70770 0.00002 0.00000 0.00051 0.00051 1.70821 A11 2.21084 0.00000 0.00000 0.00002 0.00002 2.21086 A12 1.86996 0.00000 0.00000 0.00002 0.00002 1.86998 A13 1.56697 -0.00001 0.00000 -0.00044 -0.00044 1.56653 A14 1.87616 0.00000 0.00000 0.00002 0.00002 1.87618 A15 2.09477 -0.00001 0.00000 -0.00004 -0.00004 2.09473 A16 1.70769 0.00002 0.00000 0.00051 0.00051 1.70821 A17 2.21084 0.00000 0.00000 0.00002 0.00002 2.21086 A18 1.86997 0.00000 0.00000 0.00001 0.00001 1.86998 A19 1.56696 -0.00001 0.00000 -0.00044 -0.00044 1.56653 A20 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A21 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A22 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A23 1.72742 0.00001 0.00000 0.00019 0.00019 1.72762 A24 1.72171 0.00000 0.00000 -0.00010 -0.00010 1.72161 A25 1.64615 -0.00001 0.00000 -0.00012 -0.00012 1.64603 A26 2.07633 0.00000 0.00000 0.00003 0.00003 2.07636 A27 2.08747 0.00000 0.00000 -0.00003 -0.00003 2.08744 A28 2.03546 0.00000 0.00000 0.00001 0.00001 2.03547 A29 1.72743 0.00001 0.00000 0.00019 0.00019 1.72762 A30 1.72170 0.00000 0.00000 -0.00009 -0.00009 1.72161 A31 1.64617 -0.00001 0.00000 -0.00014 -0.00014 1.64603 A32 2.07633 0.00000 0.00000 0.00003 0.00003 2.07636 A33 2.08747 0.00000 0.00000 -0.00003 -0.00003 2.08744 A34 2.03546 0.00000 0.00000 0.00001 0.00001 2.03547 A35 2.06837 0.00000 0.00000 0.00000 0.00000 2.06836 A36 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A37 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A38 1.92919 0.00000 0.00000 0.00003 0.00003 1.92922 A39 1.86744 0.00000 0.00000 -0.00003 -0.00003 1.86741 A40 1.96827 0.00000 0.00000 -0.00002 -0.00002 1.96825 A41 1.84460 0.00000 0.00000 0.00005 0.00005 1.84465 A42 1.94080 0.00000 0.00000 0.00002 0.00002 1.94082 A43 1.90776 0.00000 0.00000 -0.00005 -0.00005 1.90772 A44 1.96827 0.00000 0.00000 -0.00002 -0.00002 1.96825 A45 1.92919 0.00000 0.00000 0.00003 0.00003 1.92922 A46 1.86744 0.00000 0.00000 -0.00003 -0.00003 1.86741 A47 1.94080 0.00000 0.00000 0.00002 0.00002 1.94082 A48 1.90776 0.00000 0.00000 -0.00005 -0.00005 1.90772 A49 1.84460 0.00000 0.00000 0.00005 0.00005 1.84465 D1 -0.16017 0.00001 0.00000 0.00038 0.00038 -0.15979 D2 2.98924 0.00000 0.00000 0.00024 0.00024 2.98948 D3 0.09692 0.00000 0.00000 -0.00023 -0.00023 0.09669 D4 2.79999 0.00000 0.00000 -0.00023 -0.00023 2.79977 D5 -1.83719 -0.00001 0.00000 -0.00044 -0.00044 -1.83763 D6 -3.05344 0.00000 0.00000 -0.00007 -0.00007 -3.05351 D7 -0.35037 0.00001 0.00000 -0.00007 -0.00007 -0.35044 D8 1.29563 0.00000 0.00000 -0.00028 -0.00028 1.29535 D9 0.16017 -0.00001 0.00000 -0.00038 -0.00038 0.15979 D10 -2.98923 0.00000 0.00000 -0.00025 -0.00025 -2.98948 D11 -0.09692 0.00000 0.00000 0.00023 0.00023 -0.09669 D12 -2.80001 0.00000 0.00000 0.00024 0.00024 -2.79977 D13 1.83717 0.00001 0.00000 0.00046 0.00046 1.83763 D14 3.05344 0.00000 0.00000 0.00008 0.00008 3.05351 D15 0.35035 -0.00001 0.00000 0.00008 0.00008 0.35044 D16 -1.29566 0.00000 0.00000 0.00031 0.00031 -1.29535 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.66545 0.00000 0.00000 0.00001 0.00001 -2.66543 D19 1.82035 0.00002 0.00000 0.00058 0.00058 1.82093 D20 2.66546 0.00000 0.00000 -0.00003 -0.00003 2.66543 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -1.79738 0.00002 0.00000 0.00056 0.00056 -1.79682 D23 -1.82034 -0.00002 0.00000 -0.00059 -0.00059 -1.82093 D24 1.79739 -0.00002 0.00000 -0.00057 -0.00057 1.79682 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.95596 -0.00001 0.00000 -0.00031 -0.00031 -0.95627 D27 1.16160 -0.00001 0.00000 -0.00025 -0.00025 1.16135 D28 -3.06597 -0.00001 0.00000 -0.00029 -0.00029 -3.06626 D29 0.98318 -0.00001 0.00000 -0.00009 -0.00009 0.98309 D30 3.10074 0.00000 0.00000 -0.00003 -0.00003 3.10071 D31 -1.12683 -0.00001 0.00000 -0.00006 -0.00006 -1.12690 D32 -3.05559 -0.00001 0.00000 -0.00023 -0.00023 -3.05583 D33 -0.93803 0.00000 0.00000 -0.00018 -0.00018 -0.93821 D34 1.11758 -0.00001 0.00000 -0.00021 -0.00021 1.11737 D35 0.95596 0.00001 0.00000 0.00031 0.00031 0.95627 D36 -1.16160 0.00001 0.00000 0.00025 0.00025 -1.16135 D37 3.06597 0.00001 0.00000 0.00029 0.00029 3.06626 D38 -0.98319 0.00001 0.00000 0.00009 0.00009 -0.98309 D39 -3.10075 0.00000 0.00000 0.00004 0.00004 -3.10071 D40 1.12682 0.00001 0.00000 0.00007 0.00007 1.12690 D41 3.05559 0.00001 0.00000 0.00024 0.00024 3.05583 D42 0.93803 0.00000 0.00000 0.00018 0.00018 0.93821 D43 -1.11759 0.00001 0.00000 0.00022 0.00022 -1.11737 D44 -1.13147 0.00001 0.00000 0.00014 0.00014 -1.13133 D45 -2.96671 0.00000 0.00000 0.00013 0.00013 -2.96658 D46 0.61766 0.00000 0.00000 0.00010 0.00010 0.61776 D47 1.75647 0.00001 0.00000 0.00017 0.00017 1.75664 D48 -0.07877 0.00000 0.00000 0.00015 0.00015 -0.07862 D49 -2.77759 0.00000 0.00000 0.00013 0.00013 -2.77746 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 2.88875 0.00000 0.00000 0.00003 0.00003 2.88878 D52 -2.88875 0.00000 0.00000 -0.00003 -0.00003 -2.88878 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -0.97388 0.00001 0.00000 0.00002 0.00002 -0.97386 D55 -2.97418 0.00000 0.00000 -0.00004 -0.00004 -2.97422 D56 1.21082 0.00001 0.00000 0.00005 0.00005 1.21087 D57 -2.76937 0.00000 0.00000 -0.00013 -0.00013 -2.76950 D58 1.51351 0.00000 0.00000 -0.00019 -0.00019 1.51332 D59 -0.58468 0.00000 0.00000 -0.00010 -0.00010 -0.58477 D60 0.80491 0.00000 0.00000 -0.00016 -0.00016 0.80476 D61 -1.19539 -0.00001 0.00000 -0.00022 -0.00022 -1.19560 D62 2.98961 0.00000 0.00000 -0.00012 -0.00012 2.98948 D63 1.13148 -0.00001 0.00000 -0.00015 -0.00015 1.13133 D64 -1.75646 -0.00001 0.00000 -0.00018 -0.00018 -1.75664 D65 2.96672 0.00000 0.00000 -0.00013 -0.00013 2.96659 D66 0.07878 0.00000 0.00000 -0.00016 -0.00016 0.07862 D67 -0.61767 0.00000 0.00000 -0.00010 -0.00010 -0.61776 D68 2.77758 0.00000 0.00000 -0.00013 -0.00013 2.77746 D69 -1.21082 -0.00001 0.00000 -0.00005 -0.00005 -1.21087 D70 0.97388 -0.00001 0.00000 -0.00002 -0.00002 0.97386 D71 2.97418 0.00000 0.00000 0.00004 0.00004 2.97422 D72 0.58469 0.00000 0.00000 0.00008 0.00008 0.58478 D73 2.76939 0.00000 0.00000 0.00011 0.00011 2.76950 D74 -1.51349 0.00000 0.00000 0.00017 0.00017 -1.51332 D75 -2.98961 0.00000 0.00000 0.00012 0.00012 -2.98948 D76 -0.80491 0.00000 0.00000 0.00015 0.00015 -0.80476 D77 1.19539 0.00001 0.00000 0.00021 0.00021 1.19560 D78 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D79 -2.17838 0.00000 0.00000 -0.00003 -0.00003 -2.17841 D80 2.07486 0.00000 0.00000 -0.00007 -0.00007 2.07479 D81 2.17836 0.00000 0.00000 0.00004 0.00004 2.17841 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D83 -2.02996 0.00000 0.00000 -0.00003 -0.00003 -2.02999 D84 -2.07488 0.00000 0.00000 0.00009 0.00009 -2.07479 D85 2.02994 0.00000 0.00000 0.00005 0.00005 2.02999 D86 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001635 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-6.813218D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4795 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2017 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4795 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2017 -DE/DX = 0.0 ! ! R7 R(4,5) 1.394 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,11) 2.2685 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0817 -DE/DX = 0.0 ! ! R11 R(5,12) 2.2684 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3913 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4031 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0867 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0875 -DE/DX = 0.0 ! ! R16 R(11,18) 1.5151 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3913 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0875 -DE/DX = 0.0 ! ! R19 R(12,21) 1.5151 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0867 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0951 -DE/DX = 0.0 ! ! R22 R(18,20) 1.098 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0951 -DE/DX = 0.0 ! ! R25 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.4378 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.7874 -DE/DX = 0.0 ! ! A3 A(5,1,9) 130.7729 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.2825 -DE/DX = 0.0 ! ! A5 A(2,3,4) 107.4378 -DE/DX = 0.0 ! ! A6 A(2,3,8) 121.7873 -DE/DX = 0.0 ! ! A7 A(4,3,8) 130.7731 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.4959 -DE/DX = 0.0 ! ! A9 A(3,4,6) 120.0217 -DE/DX = 0.0 ! ! A10 A(3,4,11) 97.8439 -DE/DX = 0.0 ! ! A11 A(5,4,6) 126.6719 -DE/DX = 0.0 ! ! A12 A(5,4,11) 107.1406 -DE/DX = 0.0 ! ! A13 A(6,4,11) 89.7805 -DE/DX = 0.0 ! ! A14 A(1,5,4) 107.496 -DE/DX = 0.0 ! ! A15 A(1,5,7) 120.0216 -DE/DX = 0.0 ! ! A16 A(1,5,12) 97.8436 -DE/DX = 0.0 ! ! A17 A(4,5,7) 126.6718 -DE/DX = 0.0 ! ! A18 A(4,5,12) 107.1416 -DE/DX = 0.0 ! ! A19 A(7,5,12) 89.7803 -DE/DX = 0.0 ! ! A20 A(11,10,13) 118.5087 -DE/DX = 0.0 ! ! A21 A(11,10,14) 120.0932 -DE/DX = 0.0 ! ! A22 A(13,10,14) 119.7789 -DE/DX = 0.0 ! ! A23 A(4,11,10) 98.9742 -DE/DX = 0.0 ! ! A24 A(4,11,15) 98.6468 -DE/DX = 0.0 ! ! A25 A(4,11,18) 94.3177 -DE/DX = 0.0 ! ! A26 A(10,11,15) 118.9649 -DE/DX = 0.0 ! ! A27 A(10,11,18) 119.6034 -DE/DX = 0.0 ! ! A28 A(15,11,18) 116.6233 -DE/DX = 0.0 ! ! A29 A(5,12,13) 98.9745 -DE/DX = 0.0 ! ! A30 A(5,12,16) 98.6464 -DE/DX = 0.0 ! ! A31 A(5,12,21) 94.3184 -DE/DX = 0.0 ! ! A32 A(13,12,16) 118.9648 -DE/DX = 0.0 ! ! A33 A(13,12,21) 119.6032 -DE/DX = 0.0 ! ! A34 A(16,12,21) 116.6233 -DE/DX = 0.0 ! ! A35 A(10,13,12) 118.5086 -DE/DX = 0.0 ! ! A36 A(10,13,17) 119.7789 -DE/DX = 0.0 ! ! A37 A(12,13,17) 120.0932 -DE/DX = 0.0 ! ! A38 A(11,18,19) 110.5344 -DE/DX = 0.0 ! ! A39 A(11,18,20) 106.9964 -DE/DX = 0.0 ! ! A40 A(11,18,21) 112.7737 -DE/DX = 0.0 ! ! A41 A(19,18,20) 105.6879 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.1998 -DE/DX = 0.0 ! ! A43 A(20,18,21) 109.3068 -DE/DX = 0.0 ! ! A44 A(12,21,18) 112.7737 -DE/DX = 0.0 ! ! A45 A(12,21,22) 110.5344 -DE/DX = 0.0 ! ! A46 A(12,21,23) 106.9964 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.1998 -DE/DX = 0.0 ! ! A48 A(18,21,23) 109.3068 -DE/DX = 0.0 ! ! A49 A(22,21,23) 105.6879 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -9.1769 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 171.2707 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 5.553 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 160.4278 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) -105.2633 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -174.9494 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) -20.0746 -DE/DX = 0.0 ! ! D8 D(9,1,5,12) 74.2343 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 9.177 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -171.2705 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -5.5533 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -160.4286 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) 105.2621 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 174.949 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 20.0737 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -74.2356 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0002 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -152.7189 -DE/DX = 0.0 ! ! D19 D(3,4,5,12) 104.2982 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 152.7197 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) 0.0006 -DE/DX = 0.0 ! ! D22 D(6,4,5,12) -102.9823 -DE/DX = 0.0 ! ! D23 D(11,4,5,1) -104.2978 -DE/DX = 0.0 ! ! D24 D(11,4,5,7) 102.9831 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 0.0002 -DE/DX = 0.0 ! ! D26 D(3,4,11,10) -54.7726 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) 66.5548 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) -175.6673 -DE/DX = 0.0 ! ! D29 D(5,4,11,10) 56.3321 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 177.6594 -DE/DX = 0.0 ! ! D31 D(5,4,11,18) -64.5627 -DE/DX = 0.0 ! ! D32 D(6,4,11,10) -175.0727 -DE/DX = 0.0 ! ! D33 D(6,4,11,15) -53.7453 -DE/DX = 0.0 ! ! D34 D(6,4,11,18) 64.0326 -DE/DX = 0.0 ! ! D35 D(1,5,12,13) 54.7723 -DE/DX = 0.0 ! ! D36 D(1,5,12,16) -66.555 -DE/DX = 0.0 ! ! D37 D(1,5,12,21) 175.6671 -DE/DX = 0.0 ! ! D38 D(4,5,12,13) -56.3325 -DE/DX = 0.0 ! ! D39 D(4,5,12,16) -177.6597 -DE/DX = 0.0 ! ! D40 D(4,5,12,21) 64.5623 -DE/DX = 0.0 ! ! D41 D(7,5,12,13) 175.0723 -DE/DX = 0.0 ! ! D42 D(7,5,12,16) 53.745 -DE/DX = 0.0 ! ! D43 D(7,5,12,21) -64.033 -DE/DX = 0.0 ! ! D44 D(13,10,11,4) -64.8282 -DE/DX = 0.0 ! ! D45 D(13,10,11,15) -169.98 -DE/DX = 0.0 ! ! D46 D(13,10,11,18) 35.3894 -DE/DX = 0.0 ! ! D47 D(14,10,11,4) 100.6384 -DE/DX = 0.0 ! ! D48 D(14,10,11,15) -4.5134 -DE/DX = 0.0 ! ! D49 D(14,10,11,18) -159.1441 -DE/DX = 0.0 ! ! D50 D(11,10,13,12) 0.0 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) 165.5134 -DE/DX = 0.0 ! ! D52 D(14,10,13,12) -165.5134 -DE/DX = 0.0 ! ! D53 D(14,10,13,17) 0.0 -DE/DX = 0.0 ! ! D54 D(4,11,18,19) -55.799 -DE/DX = 0.0 ! ! D55 D(4,11,18,20) -170.4079 -DE/DX = 0.0 ! ! D56 D(4,11,18,21) 69.3748 -DE/DX = 0.0 ! ! D57 D(10,11,18,19) -158.6734 -DE/DX = 0.0 ! ! D58 D(10,11,18,20) 86.7177 -DE/DX = 0.0 ! ! D59 D(10,11,18,21) -33.4996 -DE/DX = 0.0 ! ! D60 D(15,11,18,19) 46.1182 -DE/DX = 0.0 ! ! D61 D(15,11,18,20) -68.4907 -DE/DX = 0.0 ! ! D62 D(15,11,18,21) 171.292 -DE/DX = 0.0 ! ! D63 D(5,12,13,10) 64.8289 -DE/DX = 0.0 ! ! D64 D(5,12,13,17) -100.6376 -DE/DX = 0.0 ! ! D65 D(16,12,13,10) 169.9804 -DE/DX = 0.0 ! ! D66 D(16,12,13,17) 4.5139 -DE/DX = 0.0 ! ! D67 D(21,12,13,10) -35.3897 -DE/DX = 0.0 ! ! D68 D(21,12,13,17) 159.1438 -DE/DX = 0.0 ! ! D69 D(5,12,21,18) -69.3747 -DE/DX = 0.0 ! ! D70 D(5,12,21,22) 55.7991 -DE/DX = 0.0 ! ! D71 D(5,12,21,23) 170.408 -DE/DX = 0.0 ! ! D72 D(13,12,21,18) 33.5005 -DE/DX = 0.0 ! ! D73 D(13,12,21,22) 158.6743 -DE/DX = 0.0 ! ! D74 D(13,12,21,23) -86.7168 -DE/DX = 0.0 ! ! D75 D(16,12,21,18) -171.2918 -DE/DX = 0.0 ! ! D76 D(16,12,21,22) -46.1181 -DE/DX = 0.0 ! ! D77 D(16,12,21,23) 68.4908 -DE/DX = 0.0 ! ! D78 D(11,18,21,12) -0.0006 -DE/DX = 0.0 ! ! D79 D(11,18,21,22) -124.812 -DE/DX = 0.0 ! ! D80 D(11,18,21,23) 118.8805 -DE/DX = 0.0 ! ! D81 D(19,18,21,12) 124.8109 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) -0.0006 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -116.3081 -DE/DX = 0.0 ! ! D84 D(20,18,21,12) -118.8816 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 116.3069 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C10H10O3|DL2613|03 -Nov-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||endo_opt+freq||0,1|C,1.5202369629,-1.1416711832,-0.261852 9353|O,2.0981549602,0.0001542555,0.305920456|C,1.5200822892,1.14192652 08,-0.261808832|C,0.3686156386,0.6970742098,-1.0773566245|C,0.36871087 23,-0.6969404375,-1.0773861074|H,-0.0308493587,1.3430804314,-1.8475161 401|H,-0.0306582595,-1.3429663789,-1.8475792648|O,1.9547328578,2.24250 36866,-0.0520814311|O,1.9550306347,-2.2421997704,-0.0521668166|C,-0.87 00838856,0.7014458776,1.4783873453|C,-1.2823696726,1.3654922142,0.3274 331834|C,-1.2821558282,-1.3656689096,0.3273435505|C,-0.8699739836,-0.7 016322055,1.4783421376|H,-0.3400828891,1.241169425,2.2585709391|H,-1.1 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0.00000953,-0.00000574,0.00000935|||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 11 minutes 15.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 03 16:11:22 2015.