Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2500. 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. 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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-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\End o\DFT\KK_REAL_DFT.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=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; --------------------- KK_endo_DFT_1_2A_REAL --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.81705 -0.69811 1.43372 C 1.25378 -1.36019 0.31571 C 2.37784 -0.78009 -0.52295 C 2.37786 0.7801 -0.52289 C 1.25376 1.36017 0.31574 C 0.81704 0.69806 1.43374 H 0.27263 -1.22611 2.19161 H 1.09306 -2.41928 0.23823 H 3.30784 -1.12925 -0.08667 H 3.30784 1.1292 -0.08652 H 1.09302 2.41926 0.23828 H 0.2726 1.22603 2.19163 H 2.34129 1.1692 -1.53146 H 2.34118 -1.16911 -1.53155 C -1.45575 -1.1469 -0.22182 C -0.34528 -0.6851 -1.08564 C -0.34526 0.68509 -1.08564 C -1.45572 1.14692 -0.22183 H 0.05889 -1.32518 -1.83485 H 0.05892 1.32514 -1.83487 O -1.86876 -2.23996 0.0126 O -1.8687 2.23999 0.01259 O -2.00244 0.00002 0.35197 Add virtual bond connecting atoms C16 and C2 Dist= 4.22D+00. Add virtual bond connecting atoms C17 and C5 Dist= 4.22D+00. Add virtual bond connecting atoms H19 and H14 Dist= 4.36D+00. Add virtual bond connecting atoms H20 and H13 Dist= 4.36D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3962 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5177 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.074 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2308 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5602 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.085 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0816 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5177 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.085 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0816 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3708 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.074 calculate D2E/DX2 analytically ! ! R15 R(5,17) 2.2308 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(13,20) 2.3077 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.3076 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4807 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.1918 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.3941 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3702 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0651 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4807 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0651 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.1918 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.3941 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.882 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0293 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.5012 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1356 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.1729 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.921 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.6081 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 93.9047 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 98.3853 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.471 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 106.8369 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.653 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.771 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 111.0812 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 106.7537 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.4711 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 108.7709 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 111.0812 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 106.8366 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.6532 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 106.7537 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.1347 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 116.6084 calculate D2E/DX2 analytically ! ! A24 A(4,5,17) 93.9058 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 119.1729 calculate D2E/DX2 analytically ! ! A26 A(6,5,17) 97.9215 calculate D2E/DX2 analytically ! ! A27 A(11,5,17) 98.3851 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.8818 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.5012 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.0295 calculate D2E/DX2 analytically ! ! A31 A(4,13,20) 100.3894 calculate D2E/DX2 analytically ! ! A32 A(3,14,19) 100.3929 calculate D2E/DX2 analytically ! ! A33 A(16,15,21) 131.3523 calculate D2E/DX2 analytically ! ! A34 A(16,15,23) 106.1179 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 122.5269 calculate D2E/DX2 analytically ! ! A36 A(2,16,15) 94.4002 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 107.6146 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 89.3127 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 108.1729 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 120.4992 calculate D2E/DX2 analytically ! ! A41 A(17,16,19) 126.9392 calculate D2E/DX2 analytically ! ! A42 A(5,17,16) 107.6154 calculate D2E/DX2 analytically ! ! A43 A(5,17,18) 94.3984 calculate D2E/DX2 analytically ! ! A44 A(5,17,20) 89.314 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 108.1728 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 126.9387 calculate D2E/DX2 analytically ! ! A47 A(18,17,20) 120.4995 calculate D2E/DX2 analytically ! ! A48 A(17,18,22) 131.3521 calculate D2E/DX2 analytically ! ! A49 A(17,18,23) 106.1178 calculate D2E/DX2 analytically ! ! A50 A(22,18,23) 122.5271 calculate D2E/DX2 analytically ! ! A51 A(14,19,16) 104.0171 calculate D2E/DX2 analytically ! ! A52 A(13,20,17) 104.0182 calculate D2E/DX2 analytically ! ! A53 A(15,23,18) 110.7092 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 34.4168 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.0641 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -64.8056 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -160.0152 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -3.4961 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 100.7624 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0006 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 165.6449 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -165.6461 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0006 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -32.3802 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 86.8942 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -157.262 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 170.5191 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -70.2065 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 45.6373 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 69.1181 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -171.6075 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,14) -55.7636 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) -54.4142 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 56.2338 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,19) -174.9542 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -175.583 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,17) -64.9349 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,19) 63.877 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,15) 66.7819 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,17) 177.4299 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,19) -53.7581 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0039 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 118.1359 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -124.6509 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -118.1441 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0043 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 117.209 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 124.6427 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -117.2175 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) -0.0043 calculate D2E/DX2 analytically ! ! D38 D(2,3,14,19) 35.4941 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,19) -90.1726 calculate D2E/DX2 analytically ! ! D40 D(9,3,14,19) 151.3897 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 32.3862 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) -170.5146 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,17) -69.1131 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -86.888 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 70.2113 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,17) 171.6127 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,6) 157.2682 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,11) -45.6326 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,17) 55.7689 calculate D2E/DX2 analytically ! ! D50 D(3,4,13,20) 90.168 calculate D2E/DX2 analytically ! ! D51 D(5,4,13,20) -35.499 calculate D2E/DX2 analytically ! ! D52 D(10,4,13,20) -151.3944 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -34.418 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 160.0141 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,1) 169.0644 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,12) 3.4964 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,1) 64.8058 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,12) -100.7621 calculate D2E/DX2 analytically ! ! D59 D(4,5,17,16) 64.9373 calculate D2E/DX2 analytically ! ! D60 D(4,5,17,18) 175.5848 calculate D2E/DX2 analytically ! ! D61 D(4,5,17,20) -63.8748 calculate D2E/DX2 analytically ! ! D62 D(6,5,17,16) -56.2308 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,18) 54.4167 calculate D2E/DX2 analytically ! ! D64 D(6,5,17,20) 174.9571 calculate D2E/DX2 analytically ! ! D65 D(11,5,17,16) -177.427 calculate D2E/DX2 analytically ! ! D66 D(11,5,17,18) -66.7795 calculate D2E/DX2 analytically ! ! D67 D(11,5,17,20) 53.7608 calculate D2E/DX2 analytically ! ! D68 D(4,13,20,17) -18.8816 calculate D2E/DX2 analytically ! ! D69 D(3,14,19,16) 18.8894 calculate D2E/DX2 analytically ! ! D70 D(21,15,16,2) -74.231 calculate D2E/DX2 analytically ! ! D71 D(21,15,16,17) 175.6055 calculate D2E/DX2 analytically ! ! D72 D(21,15,16,19) 17.5662 calculate D2E/DX2 analytically ! ! D73 D(23,15,16,2) 105.142 calculate D2E/DX2 analytically ! ! D74 D(23,15,16,17) -5.0216 calculate D2E/DX2 analytically ! ! D75 D(23,15,16,19) -163.0608 calculate D2E/DX2 analytically ! ! D76 D(16,15,23,18) 8.412 calculate D2E/DX2 analytically ! ! D77 D(21,15,23,18) -172.1463 calculate D2E/DX2 analytically ! ! D78 D(2,16,17,5) -0.0017 calculate D2E/DX2 analytically ! ! D79 D(2,16,17,18) -100.8913 calculate D2E/DX2 analytically ! ! D80 D(2,16,17,20) 102.8845 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,5) 100.8895 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,20) -156.2243 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,5) -102.8857 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,18) 156.2247 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,20) 0.0005 calculate D2E/DX2 analytically ! ! D87 D(2,16,19,14) -37.6503 calculate D2E/DX2 analytically ! ! D88 D(15,16,19,14) -132.3528 calculate D2E/DX2 analytically ! ! D89 D(17,16,19,14) 74.0417 calculate D2E/DX2 analytically ! ! D90 D(5,17,18,22) 74.2308 calculate D2E/DX2 analytically ! ! D91 D(5,17,18,23) -105.1421 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,22) -175.6054 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,23) 5.0216 calculate D2E/DX2 analytically ! ! D94 D(20,17,18,22) -17.5669 calculate D2E/DX2 analytically ! ! D95 D(20,17,18,23) 163.0602 calculate D2E/DX2 analytically ! ! D96 D(5,17,20,13) 37.6465 calculate D2E/DX2 analytically ! ! D97 D(16,17,20,13) -74.0475 calculate D2E/DX2 analytically ! ! D98 D(18,17,20,13) 132.3478 calculate D2E/DX2 analytically ! ! D99 D(17,18,23,15) -8.412 calculate D2E/DX2 analytically ! ! D100 D(22,18,23,15) 172.1463 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817052 -0.698113 1.433724 2 6 0 1.253779 -1.360191 0.315714 3 6 0 2.377837 -0.780089 -0.522947 4 6 0 2.377859 0.780099 -0.522886 5 6 0 1.253762 1.360168 0.315743 6 6 0 0.817037 0.698061 1.433738 7 1 0 0.272632 -1.226113 2.191610 8 1 0 1.093055 -2.419284 0.238231 9 1 0 3.307843 -1.129248 -0.086674 10 1 0 3.307842 1.129196 -0.086516 11 1 0 1.093021 2.419260 0.238278 12 1 0 0.272597 1.226033 2.191629 13 1 0 2.341291 1.169197 -1.531461 14 1 0 2.341183 -1.169106 -1.531548 15 6 0 -1.455749 -1.146900 -0.221822 16 6 0 -0.345282 -0.685099 -1.085639 17 6 0 -0.345263 0.685085 -1.085643 18 6 0 -1.455720 1.146922 -0.221828 19 1 0 0.058891 -1.325178 -1.834849 20 1 0 0.058924 1.325141 -1.834865 21 8 0 -1.868759 -2.239957 0.012600 22 8 0 -1.868699 2.239992 0.012585 23 8 0 -2.002435 0.000020 0.351971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370775 0.000000 3 C 2.504263 1.517688 0.000000 4 C 2.906811 2.558837 1.560188 0.000000 5 C 2.382670 2.720359 2.558837 1.517687 0.000000 6 C 1.396174 2.382671 2.906826 2.504251 1.370776 7 H 1.072179 2.121229 3.464050 3.978110 3.342206 8 H 2.113720 1.074018 2.217435 3.530733 3.783661 9 H 2.949835 2.105809 1.084969 2.168123 3.252442 10 H 3.442996 3.252385 2.168121 1.084968 2.105803 11 H 3.350114 3.783661 3.530729 2.217437 1.074018 12 H 2.138502 3.342204 3.978126 3.464041 2.121232 13 H 3.821318 3.315500 2.195029 1.081646 2.152058 14 H 3.367142 2.152054 1.081644 2.195027 3.315448 15 C 2.847432 2.770556 3.862850 4.301222 3.730391 16 C 2.774595 2.230815 2.782269 3.143087 2.950242 17 C 3.100229 2.950236 3.143030 2.782286 2.230807 18 C 3.363109 3.730409 4.301186 3.862839 2.770514 19 H 3.413442 2.460468 2.719507 3.395740 3.641956 20 H 3.918161 3.641933 3.395656 2.719526 2.460484 21 O 3.407412 3.258237 4.522345 5.238439 4.775242 22 O 4.226743 4.775256 5.238392 4.522308 3.258183 23 O 3.099530 3.529082 4.534406 4.534410 3.529042 6 7 8 9 10 6 C 0.000000 7 H 2.138502 0.000000 8 H 3.350114 2.431551 0.000000 9 H 3.443084 3.796375 2.583610 0.000000 10 H 2.949773 4.466524 4.195528 2.258444 0.000000 11 H 2.113721 4.216312 4.838544 4.195586 2.583639 12 H 1.072179 2.452146 4.216308 4.466624 3.796319 13 H 3.367154 4.886524 4.191312 2.881750 1.738875 14 H 3.821290 4.259584 2.500577 1.738874 2.881794 15 C 3.363081 2.969550 2.885656 4.765541 5.281167 16 C 3.100222 3.378591 2.613205 3.813204 4.199432 17 C 2.774597 3.843808 3.668584 4.199396 3.813222 18 C 2.847420 3.800418 4.407463 5.281169 4.765516 19 H 3.918155 4.033345 2.562074 3.694617 4.431287 20 H 3.413463 4.771485 4.403166 4.431216 3.694670 21 O 4.226711 3.218931 2.975804 5.295351 6.177234 22 O 3.407404 4.620317 5.525555 6.177234 5.295306 23 O 3.099501 3.172318 3.930398 5.446715 5.446683 11 12 13 14 15 11 H 0.000000 12 H 2.431556 0.000000 13 H 2.500562 4.259592 0.000000 14 H 4.191248 4.886490 2.338303 0.000000 15 C 4.407428 3.800360 4.636483 4.016537 0.000000 16 C 3.668585 3.843785 3.294669 2.765898 1.480735 17 C 2.613195 3.378593 2.765988 3.294518 2.309878 18 C 2.885589 2.969531 4.016582 4.636359 2.293822 19 H 4.403192 4.771464 3.394599 2.307641 2.219859 20 H 2.562104 4.033377 2.307720 3.394404 3.317699 21 O 5.525520 4.620245 5.633026 4.610285 1.191765 22 O 2.975712 3.218927 4.610282 5.632886 3.420016 23 O 3.930330 3.172258 4.876704 4.876630 1.394105 16 17 18 19 20 16 C 0.000000 17 C 1.370184 0.000000 18 C 2.309879 1.480738 0.000000 19 H 1.065069 2.183073 3.317704 0.000000 20 H 2.183068 1.065069 2.219864 2.650319 0.000000 21 O 2.438174 3.476068 3.420016 2.822361 4.454101 22 O 3.476069 2.438175 1.191765 4.454105 2.822367 23 O 2.298318 2.298318 1.394104 3.284417 3.284417 21 22 23 21 O 0.000000 22 O 4.479949 0.000000 23 O 2.269480 2.269481 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 0.817052 -0.698113 1.433724 2 6 0 1.253779 -1.360191 0.315714 3 6 0 2.377837 -0.780089 -0.522947 4 6 0 2.377859 0.780099 -0.522886 5 6 0 1.253762 1.360168 0.315743 6 6 0 0.817037 0.698061 1.433738 7 1 0 0.272632 -1.226113 2.191610 8 1 0 1.093055 -2.419284 0.238231 9 1 0 3.307843 -1.129248 -0.086674 10 1 0 3.307842 1.129196 -0.086516 11 1 0 1.093021 2.419260 0.238278 12 1 0 0.272597 1.226033 2.191629 13 1 0 2.341291 1.169197 -1.531461 14 1 0 2.341183 -1.169106 -1.531548 15 6 0 -1.455749 -1.146900 -0.221822 16 6 0 -0.345282 -0.685099 -1.085639 17 6 0 -0.345263 0.685085 -1.085643 18 6 0 -1.455720 1.146922 -0.221828 19 1 0 0.058891 -1.325178 -1.834849 20 1 0 0.058924 1.325141 -1.834865 21 8 0 -1.868759 -2.239957 0.012600 22 8 0 -1.868699 2.239992 0.012585 23 8 0 -2.002435 0.000020 0.351971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366575 0.8950632 0.6725471 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 824.6999905965 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) = -612.678782788 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= 2.29D-01 1.51D-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= 3.11D-02 4.94D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.56D-04 1.67D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.54D-07 8.11D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.74D-10 3.18D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.88D-13 1.01D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.59D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 396 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 -- -19.20013 -19.14575 -19.14575 -10.32302 -10.32300 Alpha occ. eigenvalues -- -10.22634 -10.22632 -10.21997 -10.21930 -10.21327 Alpha occ. eigenvalues -- -10.21310 -10.20292 -10.20237 -1.12529 -1.06311 Alpha occ. eigenvalues -- -1.02430 -0.87759 -0.81785 -0.77429 -0.77398 Alpha occ. eigenvalues -- -0.68649 -0.64476 -0.62462 -0.61850 -0.57776 Alpha occ. eigenvalues -- -0.53886 -0.50472 -0.49857 -0.49310 -0.47310 Alpha occ. eigenvalues -- -0.46298 -0.44651 -0.44175 -0.43783 -0.42890 Alpha occ. eigenvalues -- -0.41871 -0.40368 -0.38768 -0.38453 -0.36512 Alpha occ. eigenvalues -- -0.35729 -0.34462 -0.31849 -0.29896 -0.27372 Alpha occ. eigenvalues -- -0.26677 -0.24334 Alpha virt. eigenvalues -- -0.06089 -0.04632 0.02066 0.05583 0.06115 Alpha virt. eigenvalues -- 0.10097 0.10817 0.11090 0.12747 0.14260 Alpha virt. eigenvalues -- 0.14527 0.15842 0.16912 0.17935 0.18461 Alpha virt. eigenvalues -- 0.20349 0.21535 0.22560 0.22941 0.25529 Alpha virt. eigenvalues -- 0.27805 0.28807 0.31086 0.32828 0.39864 Alpha virt. eigenvalues -- 0.40595 0.42740 0.45268 0.45845 0.46941 Alpha virt. eigenvalues -- 0.48034 0.50267 0.52590 0.53949 0.54486 Alpha virt. eigenvalues -- 0.55807 0.57488 0.57539 0.59762 0.62464 Alpha virt. eigenvalues -- 0.62712 0.64268 0.64696 0.66670 0.68615 Alpha virt. eigenvalues -- 0.70150 0.72331 0.74235 0.75655 0.77069 Alpha virt. eigenvalues -- 0.77650 0.79501 0.82724 0.82771 0.82980 Alpha virt. eigenvalues -- 0.83649 0.84133 0.85758 0.86614 0.87009 Alpha virt. eigenvalues -- 0.87349 0.88524 0.89915 0.91340 0.92898 Alpha virt. eigenvalues -- 0.94561 0.95798 0.98233 1.01234 1.03291 Alpha virt. eigenvalues -- 1.04826 1.05218 1.08248 1.08721 1.08997 Alpha virt. eigenvalues -- 1.16699 1.19184 1.19351 1.20774 1.25732 Alpha virt. eigenvalues -- 1.26676 1.31689 1.35510 1.37410 1.39635 Alpha virt. eigenvalues -- 1.40969 1.41271 1.44114 1.45397 1.50034 Alpha virt. eigenvalues -- 1.50176 1.54531 1.55770 1.63002 1.63845 Alpha virt. eigenvalues -- 1.69662 1.72686 1.73076 1.73209 1.76791 Alpha virt. eigenvalues -- 1.77717 1.78460 1.80346 1.80739 1.82741 Alpha virt. eigenvalues -- 1.83022 1.86538 1.87432 1.88535 1.91521 Alpha virt. eigenvalues -- 1.94682 1.96779 1.98764 1.99835 2.02910 Alpha virt. eigenvalues -- 2.05484 2.07385 2.08555 2.11037 2.11276 Alpha virt. eigenvalues -- 2.16901 2.17751 2.23084 2.24157 2.26403 Alpha virt. eigenvalues -- 2.28485 2.30740 2.30895 2.32960 2.38384 Alpha virt. eigenvalues -- 2.38963 2.40789 2.43361 2.44414 2.49149 Alpha virt. eigenvalues -- 2.53782 2.59474 2.60501 2.64419 2.65625 Alpha virt. eigenvalues -- 2.67076 2.68258 2.68762 2.71295 2.71696 Alpha virt. eigenvalues -- 2.74814 2.83324 2.86116 2.91361 2.95375 Alpha virt. eigenvalues -- 3.00604 3.06008 3.12773 3.16004 3.24912 Alpha virt. eigenvalues -- 4.08167 4.12823 4.12854 4.18890 4.30747 Alpha virt. eigenvalues -- 4.39490 4.43080 4.43880 4.55005 4.57077 Alpha virt. eigenvalues -- 4.58318 4.76297 4.95213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893775 0.554758 -0.029755 -0.030185 -0.041912 0.512799 2 C 0.554758 4.993897 0.372973 -0.030928 -0.022915 -0.041910 3 C -0.029755 0.372973 5.059754 0.330869 -0.030927 -0.030187 4 C -0.030185 -0.030928 0.330869 5.059749 0.372974 -0.029756 5 C -0.041912 -0.022915 -0.030927 0.372974 4.993906 0.554753 6 C 0.512799 -0.041910 -0.030187 -0.029756 0.554753 4.893787 7 H 0.375396 -0.050188 0.005461 -0.000088 0.006152 -0.047156 8 H -0.039552 0.365947 -0.046225 0.004787 0.000235 0.007296 9 H -0.005935 -0.034772 0.375648 -0.031884 0.001434 0.001855 10 H 0.001855 0.001433 -0.031884 0.375649 -0.034773 -0.005936 11 H 0.007296 0.000235 0.004787 -0.046224 0.365947 -0.039552 12 H -0.047156 0.006152 -0.000088 0.005461 -0.050187 0.375396 13 H 0.000859 0.001366 -0.029770 0.366298 -0.033873 0.003520 14 H 0.003520 -0.033874 0.366297 -0.029770 0.001366 0.000859 15 C -0.003508 -0.007154 0.000702 0.000175 0.000460 -0.001490 16 C -0.004921 0.100275 -0.013904 -0.011867 -0.021755 -0.035229 17 C -0.035228 -0.021756 -0.011868 -0.013903 0.100275 -0.004923 18 C -0.001490 0.000460 0.000175 0.000702 -0.007153 -0.003509 19 H 0.000440 -0.009810 -0.003527 -0.000520 0.000907 0.000777 20 H 0.000777 0.000907 -0.000520 -0.003526 -0.009810 0.000440 21 O -0.003778 -0.003788 0.000138 -0.000001 0.000038 0.000200 22 O 0.000200 0.000038 -0.000001 0.000138 -0.003789 -0.003778 23 O 0.004751 -0.003226 -0.000004 -0.000004 -0.003227 0.004752 7 8 9 10 11 12 1 C 0.375396 -0.039552 -0.005935 0.001855 0.007296 -0.047156 2 C -0.050188 0.365947 -0.034772 0.001433 0.000235 0.006152 3 C 0.005461 -0.046225 0.375648 -0.031884 0.004787 -0.000088 4 C -0.000088 0.004787 -0.031884 0.375649 -0.046224 0.005461 5 C 0.006152 0.000235 0.001434 -0.034773 0.365947 -0.050187 6 C -0.047156 0.007296 0.001855 -0.005936 -0.039552 0.375396 7 H 0.558430 -0.007289 -0.000119 0.000000 -0.000137 -0.006770 8 H -0.007289 0.559045 -0.000661 -0.000103 -0.000004 -0.000137 9 H -0.000119 -0.000661 0.567604 -0.011494 -0.000103 0.000000 10 H 0.000000 -0.000103 -0.011494 0.567605 -0.000660 -0.000119 11 H -0.000137 -0.000004 -0.000103 -0.000660 0.559043 -0.007289 12 H -0.006770 -0.000137 0.000000 -0.000119 -0.007289 0.558429 13 H 0.000014 -0.000150 0.004318 -0.037345 -0.001214 -0.000161 14 H -0.000161 -0.001213 -0.037345 0.004318 -0.000150 0.000014 15 C 0.002223 -0.000307 -0.000033 0.000003 -0.000023 -0.000083 16 C 0.000659 -0.015555 0.002315 0.000252 0.001780 -0.000044 17 C -0.000044 0.001780 0.000252 0.002315 -0.015556 0.000659 18 C -0.000083 -0.000023 0.000003 -0.000033 -0.000307 0.002223 19 H -0.000099 -0.000376 0.000102 0.000010 -0.000051 0.000009 20 H 0.000009 -0.000051 0.000010 0.000102 -0.000375 -0.000099 21 O 0.000666 0.003980 -0.000002 0.000000 0.000000 0.000002 22 O 0.000002 0.000000 0.000000 -0.000002 0.003981 0.000666 23 O -0.000616 0.000124 0.000000 0.000000 0.000124 -0.000616 13 14 15 16 17 18 1 C 0.000859 0.003520 -0.003508 -0.004921 -0.035228 -0.001490 2 C 0.001366 -0.033874 -0.007154 0.100275 -0.021756 0.000460 3 C -0.029770 0.366297 0.000702 -0.013904 -0.011868 0.000175 4 C 0.366298 -0.029770 0.000175 -0.011867 -0.013903 0.000702 5 C -0.033873 0.001366 0.000460 -0.021755 0.100275 -0.007153 6 C 0.003520 0.000859 -0.001490 -0.035229 -0.004923 -0.003509 7 H 0.000014 -0.000161 0.002223 0.000659 -0.000044 -0.000083 8 H -0.000150 -0.001213 -0.000307 -0.015555 0.001780 -0.000023 9 H 0.004318 -0.037345 -0.000033 0.002315 0.000252 0.000003 10 H -0.037345 0.004318 0.000003 0.000252 0.002315 -0.000033 11 H -0.001214 -0.000150 -0.000023 0.001780 -0.015556 -0.000307 12 H -0.000161 0.000014 -0.000083 -0.000044 0.000659 0.002223 13 H 0.583641 -0.009455 -0.000026 0.001260 -0.005461 0.000331 14 H -0.009455 0.583643 0.000331 -0.005462 0.001260 -0.000026 15 C -0.000026 0.000331 4.298705 0.324670 -0.028772 -0.025405 16 C 0.001260 -0.005462 0.324670 5.409904 0.372263 -0.028772 17 C -0.005461 0.001260 -0.028772 0.372263 5.409906 0.324669 18 C 0.000331 -0.000026 -0.025405 -0.028772 0.324669 4.298705 19 H -0.000222 0.004594 -0.027184 0.358410 -0.032116 0.004033 20 H 0.004593 -0.000222 0.004033 -0.032116 0.358411 -0.027184 21 O 0.000000 0.000006 0.617654 -0.075331 0.003770 0.000222 22 O 0.000006 0.000000 0.000222 0.003770 -0.075331 0.617653 23 O 0.000001 0.000001 0.213918 -0.103880 -0.103881 0.213918 19 20 21 22 23 1 C 0.000440 0.000777 -0.003778 0.000200 0.004751 2 C -0.009810 0.000907 -0.003788 0.000038 -0.003226 3 C -0.003527 -0.000520 0.000138 -0.000001 -0.000004 4 C -0.000520 -0.003526 -0.000001 0.000138 -0.000004 5 C 0.000907 -0.009810 0.000038 -0.003789 -0.003227 6 C 0.000777 0.000440 0.000200 -0.003778 0.004752 7 H -0.000099 0.000009 0.000666 0.000002 -0.000616 8 H -0.000376 -0.000051 0.003980 0.000000 0.000124 9 H 0.000102 0.000010 -0.000002 0.000000 0.000000 10 H 0.000010 0.000102 0.000000 -0.000002 0.000000 11 H -0.000051 -0.000375 0.000000 0.003981 0.000124 12 H 0.000009 -0.000099 0.000002 0.000666 -0.000616 13 H -0.000222 0.004593 0.000000 0.000006 0.000001 14 H 0.004594 -0.000222 0.000006 0.000000 0.000001 15 C -0.027184 0.004033 0.617654 0.000222 0.213918 16 C 0.358410 -0.032116 -0.075331 0.003770 -0.103880 17 C -0.032116 0.358411 0.003770 -0.075331 -0.103881 18 C 0.004033 -0.027184 0.000222 0.617653 0.213918 19 H 0.529928 -0.002851 0.000376 -0.000037 0.002926 20 H -0.002851 0.529928 -0.000037 0.000376 0.002926 21 O 0.000376 -0.000037 7.976065 -0.000026 -0.064994 22 O -0.000037 0.000376 -0.000026 7.976067 -0.064993 23 O 0.002926 0.002926 -0.064994 -0.064993 8.374976 Mulliken charges: 1 1 C -0.113005 2 C -0.138121 3 C -0.288144 4 C -0.288145 5 C -0.138125 6 C -0.113007 7 H 0.163740 8 H 0.168450 9 H 0.168807 10 H 0.168807 11 H 0.168452 12 H 0.163741 13 H 0.151472 14 H 0.151472 15 C 0.630890 16 C -0.226721 17 C -0.226720 18 C 0.630891 19 H 0.174280 20 H 0.174279 21 O -0.455160 22 O -0.455160 23 O -0.472974 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050735 2 C 0.030329 3 C 0.032135 4 C 0.032135 5 C 0.030327 6 C 0.050734 15 C 0.630890 16 C -0.052441 17 C -0.052441 18 C 0.630891 21 O -0.455160 22 O -0.455160 23 O -0.472974 APT charges: 1 1 C -0.457408 2 C -0.499305 3 C -0.975118 4 C -0.975130 5 C -0.499304 6 C -0.457405 7 H 0.487923 8 H 0.496108 9 H 0.617110 10 H 0.617096 11 H 0.496102 12 H 0.487917 13 H 0.426035 14 H 0.426010 15 C -0.381176 16 C -0.550754 17 C -0.550756 18 C -0.381171 19 H 0.515131 20 H 0.515131 21 O 0.416827 22 O 0.416820 23 O -0.190682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030515 2 C -0.003197 3 C 0.068002 4 C 0.068001 5 C -0.003202 6 C 0.030512 15 C -0.381176 16 C -0.035623 17 C -0.035625 18 C -0.381171 21 O 0.416827 22 O 0.416820 23 O -0.190682 Electronic spatial extent (au): = 1856.0648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6746 Y= -0.0001 Z= -1.5352 Tot= 5.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.3278 YY= -81.9347 ZZ= -69.4182 XY= -0.0001 XZ= 0.4761 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1009 YY= -4.7078 ZZ= 7.8087 XY= -0.0001 XZ= 0.4761 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.0100 YYY= -0.0010 ZZZ= 1.0024 XYY= 26.2451 XXY= 0.0005 XXZ= -8.5186 XZZ= -7.8510 YZZ= 0.0000 YYZ= -1.1149 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1195.8934 YYYY= -841.7544 ZZZZ= -365.5494 XXXY= -0.0021 XXXZ= 6.2650 YYYX= 0.0001 YYYZ= 0.0002 ZZZX= -16.0858 ZZZY= -0.0005 XXYY= -377.1791 XXZZ= -268.0113 YYZZ= -181.5460 XXYZ= 0.0003 YYXZ= -1.4883 ZZXY= 0.0003 N-N= 8.246999905965D+02 E-N=-3.077129252841D+03 KE= 6.076201790327D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 172.680 0.000 224.618 13.052 0.000 165.985 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 0.002765252 0.005317310 0.009906214 2 6 0.008610496 0.001227728 -0.013653639 3 6 -0.006435590 0.007073717 0.006928413 4 6 -0.006436712 -0.007073797 0.006925105 5 6 0.008610955 -0.001227470 -0.013651880 6 6 0.002764857 -0.005317074 0.009905242 7 1 -0.005280792 -0.005061139 0.007454766 8 1 -0.000824712 -0.009637171 -0.000544005 9 1 0.007325368 -0.003557613 0.002181156 10 1 0.007325773 0.003557609 0.002182076 11 1 -0.000824765 0.009636837 -0.000543868 12 1 -0.005280846 0.005060990 0.007454893 13 1 0.000487226 0.003752219 -0.007800247 14 1 0.000486998 -0.003752421 -0.007801656 15 6 0.006944516 0.017081967 -0.009750481 16 6 -0.005153005 -0.014208235 0.005960352 17 6 -0.005153081 0.014208230 0.005960436 18 6 0.006944947 -0.017083398 -0.009752309 19 1 0.003391930 -0.007229714 -0.009323560 20 1 0.003392589 0.007230274 -0.009323213 21 8 -0.006644052 -0.015158380 0.003896048 22 8 -0.006644352 0.015159304 0.003896386 23 8 -0.010372997 0.000000225 0.009493770 ------------------------------------------------------------------- Cartesian Forces: Max 0.017083398 RMS 0.007843556 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017265291 RMS 0.004046151 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 --- -0.01886 0.00103 0.00230 0.00633 0.00665 Eigenvalues --- 0.01017 0.01160 0.01316 0.01530 0.01551 Eigenvalues --- 0.01750 0.01777 0.01866 0.02028 0.02607 Eigenvalues --- 0.02818 0.02928 0.03323 0.03562 0.03978 Eigenvalues --- 0.04090 0.04249 0.04481 0.04529 0.04756 Eigenvalues --- 0.04924 0.05617 0.05856 0.07079 0.07159 Eigenvalues --- 0.07704 0.09383 0.10891 0.11790 0.12180 Eigenvalues --- 0.12973 0.13547 0.15083 0.17871 0.21491 Eigenvalues --- 0.21766 0.23584 0.24607 0.26190 0.27735 Eigenvalues --- 0.29662 0.32650 0.32726 0.34573 0.35443 Eigenvalues --- 0.35569 0.35964 0.38578 0.38793 0.38800 Eigenvalues --- 0.39063 0.39171 0.39278 0.45122 0.46469 Eigenvalues --- 0.46884 0.96969 0.97919 Eigenvectors required to have negative eigenvalues: R6 R15 D85 D83 D53 1 0.50321 0.50321 0.15394 -0.15394 0.15381 D1 D11 D41 D54 D4 1 -0.15381 0.14501 -0.14501 0.13714 -0.13714 RFO step: Lambda0=3.573001237D-06 Lambda=-8.26174868D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03214675 RMS(Int)= 0.00026790 Iteration 2 RMS(Cart)= 0.00031716 RMS(Int)= 0.00007392 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59039 0.01727 0.00000 0.03571 0.03573 2.62612 R2 2.63839 0.00450 0.00000 0.01284 0.01289 2.65128 R3 2.02613 0.01045 0.00000 0.02575 0.02575 2.05187 R4 2.86801 0.00132 0.00000 -0.00460 -0.00465 2.86337 R5 2.02960 0.00967 0.00000 0.02404 0.02404 2.05364 R6 4.21563 0.00839 0.00000 0.05822 0.05819 4.27381 R7 2.94833 0.00441 0.00000 -0.00237 -0.00246 2.94587 R8 2.05029 0.00831 0.00000 0.02304 0.02304 2.07334 R9 2.04401 0.00878 0.00000 0.02395 0.02393 2.06794 R10 2.86801 0.00132 0.00000 -0.00460 -0.00465 2.86336 R11 2.05029 0.00831 0.00000 0.02304 0.02304 2.07334 R12 2.04401 0.00878 0.00000 0.02394 0.02392 2.06794 R13 2.59039 0.01726 0.00000 0.03570 0.03573 2.62612 R14 2.02960 0.00967 0.00000 0.02404 0.02404 2.05364 R15 4.21561 0.00839 0.00000 0.05822 0.05819 4.27381 R16 2.02612 0.01045 0.00000 0.02575 0.02575 2.05187 R17 4.36096 -0.00028 0.00000 0.04008 0.04012 4.40108 R18 4.36081 -0.00028 0.00000 0.04010 0.04014 4.40095 R19 2.79818 0.00134 0.00000 -0.00252 -0.00250 2.79568 R20 2.25211 0.01697 0.00000 0.01799 0.01799 2.27010 R21 2.63448 0.00680 0.00000 0.01101 0.01097 2.64544 R22 2.58927 0.01557 0.00000 0.03993 0.04001 2.62928 R23 2.01269 0.01141 0.00000 0.02911 0.02916 2.04185 R24 2.79819 0.00134 0.00000 -0.00252 -0.00251 2.79568 R25 2.01269 0.01141 0.00000 0.02911 0.02916 2.04185 R26 2.25211 0.01697 0.00000 0.01799 0.01799 2.27010 R27 2.63448 0.00680 0.00000 0.01101 0.01097 2.64544 A1 2.07488 -0.00158 0.00000 -0.00623 -0.00623 2.06865 A2 2.09491 0.00088 0.00000 0.00120 0.00120 2.09610 A3 2.08569 0.00063 0.00000 0.00433 0.00432 2.09001 A4 2.09676 -0.00094 0.00000 -0.00709 -0.00720 2.08956 A5 2.07996 -0.00074 0.00000 -0.00284 -0.00293 2.07703 A6 1.70904 0.00292 0.00000 0.01762 0.01768 1.72672 A7 2.03519 0.00096 0.00000 0.00116 0.00109 2.03629 A8 1.63895 -0.00064 0.00000 0.00359 0.00359 1.64254 A9 1.71715 -0.00052 0.00000 0.00037 0.00038 1.71753 A10 1.96299 0.00162 0.00000 0.00471 0.00468 1.96767 A11 1.86466 -0.00022 0.00000 0.00325 0.00318 1.86784 A12 1.93126 -0.00089 0.00000 -0.00403 -0.00402 1.92724 A13 1.89841 -0.00010 0.00000 0.00752 0.00752 1.90594 A14 1.93873 0.00029 0.00000 0.00214 0.00209 1.94083 A15 1.86320 -0.00084 0.00000 -0.01434 -0.01431 1.84889 A16 1.96299 0.00162 0.00000 0.00471 0.00468 1.96767 A17 1.89841 -0.00010 0.00000 0.00752 0.00752 1.90594 A18 1.93873 0.00029 0.00000 0.00214 0.00209 1.94083 A19 1.86465 -0.00022 0.00000 0.00325 0.00318 1.86783 A20 1.93126 -0.00089 0.00000 -0.00403 -0.00402 1.92724 A21 1.86320 -0.00084 0.00000 -0.01434 -0.01431 1.84889 A22 2.09675 -0.00094 0.00000 -0.00708 -0.00720 2.08955 A23 2.03520 0.00096 0.00000 0.00116 0.00109 2.03629 A24 1.63897 -0.00064 0.00000 0.00358 0.00359 1.64255 A25 2.07996 -0.00074 0.00000 -0.00284 -0.00293 2.07703 A26 1.70905 0.00292 0.00000 0.01762 0.01767 1.72673 A27 1.71714 -0.00052 0.00000 0.00037 0.00038 1.71753 A28 2.07488 -0.00158 0.00000 -0.00623 -0.00623 2.06865 A29 2.08569 0.00063 0.00000 0.00433 0.00432 2.09001 A30 2.09491 0.00088 0.00000 0.00120 0.00120 2.09611 A31 1.75213 0.00191 0.00000 0.00942 0.00938 1.76150 A32 1.75219 0.00191 0.00000 0.00941 0.00937 1.76156 A33 2.29253 -0.00073 0.00000 -0.00855 -0.00857 2.28396 A34 1.85211 0.00375 0.00000 0.02073 0.02078 1.87288 A35 2.13850 -0.00302 0.00000 -0.01219 -0.01221 2.12629 A36 1.64759 0.00343 0.00000 0.04271 0.04278 1.69037 A37 1.87823 -0.00083 0.00000 -0.00698 -0.00693 1.87130 A38 1.55880 -0.00026 0.00000 0.00190 0.00192 1.56072 A39 1.88797 -0.00199 0.00000 -0.01027 -0.01036 1.87761 A40 2.10311 0.00175 0.00000 -0.00271 -0.00319 2.09992 A41 2.21551 -0.00048 0.00000 -0.00112 -0.00124 2.21427 A42 1.87824 -0.00083 0.00000 -0.00698 -0.00693 1.87131 A43 1.64756 0.00343 0.00000 0.04271 0.04279 1.69035 A44 1.55882 -0.00026 0.00000 0.00190 0.00192 1.56074 A45 1.88797 -0.00199 0.00000 -0.01027 -0.01036 1.87761 A46 2.21550 -0.00048 0.00000 -0.00112 -0.00123 2.21426 A47 2.10311 0.00175 0.00000 -0.00272 -0.00319 2.09992 A48 2.29253 -0.00073 0.00000 -0.00854 -0.00856 2.28396 A49 1.85211 0.00375 0.00000 0.02074 0.02078 1.87288 A50 2.13850 -0.00302 0.00000 -0.01219 -0.01221 2.12629 A51 1.81544 -0.00094 0.00000 -0.00812 -0.00803 1.80741 A52 1.81546 -0.00094 0.00000 -0.00812 -0.00803 1.80743 A53 1.93224 -0.00357 0.00000 -0.02295 -0.02292 1.90932 D1 0.60069 0.00112 0.00000 0.01417 0.01410 0.61479 D2 -2.95073 -0.00064 0.00000 -0.00955 -0.00954 -2.96026 D3 -1.13107 0.00031 0.00000 0.00084 0.00088 -1.13019 D4 -2.79279 0.00089 0.00000 0.01164 0.01158 -2.78121 D5 -0.06102 -0.00087 0.00000 -0.01208 -0.01206 -0.07308 D6 1.75864 0.00008 0.00000 -0.00169 -0.00164 1.75700 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 2.89105 -0.00019 0.00000 -0.00296 -0.00296 2.88809 D9 -2.89107 0.00019 0.00000 0.00296 0.00296 -2.88811 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -0.56514 -0.00202 0.00000 -0.01653 -0.01656 -0.58170 D12 1.51659 -0.00134 0.00000 -0.00249 -0.00246 1.51413 D13 -2.74474 -0.00293 0.00000 -0.01977 -0.01972 -2.76446 D14 2.97612 0.00008 0.00000 0.00745 0.00740 2.98352 D15 -1.22533 0.00075 0.00000 0.02149 0.02150 -1.20384 D16 0.79652 -0.00084 0.00000 0.00421 0.00424 0.80076 D17 1.20634 0.00084 0.00000 0.00495 0.00489 1.21123 D18 -2.99512 0.00151 0.00000 0.01900 0.01899 -2.97613 D19 -0.97326 -0.00008 0.00000 0.00171 0.00173 -0.97153 D20 -0.94971 0.00172 0.00000 -0.00211 -0.00206 -0.95177 D21 0.98146 0.00069 0.00000 0.00123 0.00123 0.98269 D22 -3.05353 -0.00013 0.00000 -0.00089 -0.00099 -3.05452 D23 -3.06450 0.00233 0.00000 0.00151 0.00153 -3.06297 D24 -1.13333 0.00131 0.00000 0.00486 0.00482 -1.12851 D25 1.11486 0.00049 0.00000 0.00273 0.00260 1.11746 D26 1.16556 0.00156 0.00000 -0.00046 -0.00038 1.16519 D27 3.09674 0.00054 0.00000 0.00289 0.00291 3.09965 D28 -0.93826 -0.00028 0.00000 0.00076 0.00069 -0.93757 D29 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D30 2.06186 0.00064 0.00000 0.01179 0.01183 2.07369 D31 -2.17557 -0.00028 0.00000 0.00013 0.00016 -2.17541 D32 -2.06200 -0.00064 0.00000 -0.01178 -0.01181 -2.07382 D33 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D34 2.04568 -0.00092 0.00000 -0.01166 -0.01166 2.03402 D35 2.17543 0.00028 0.00000 -0.00011 -0.00014 2.17528 D36 -2.04583 0.00092 0.00000 0.01167 0.01168 -2.03416 D37 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00007 D38 0.61949 0.00047 0.00000 0.00337 0.00336 0.62285 D39 -1.57381 -0.00120 0.00000 -0.00134 -0.00129 -1.57509 D40 2.64225 -0.00073 0.00000 -0.00295 -0.00289 2.63936 D41 0.56525 0.00202 0.00000 0.01652 0.01654 0.58179 D42 -2.97604 -0.00008 0.00000 -0.00746 -0.00741 -2.98345 D43 -1.20625 -0.00084 0.00000 -0.00496 -0.00490 -1.21115 D44 -1.51648 0.00134 0.00000 0.00247 0.00245 -1.51403 D45 1.22542 -0.00075 0.00000 -0.02150 -0.02150 1.20391 D46 2.99521 -0.00151 0.00000 -0.01901 -0.01900 2.97621 D47 2.74485 0.00293 0.00000 0.01976 0.01971 2.76455 D48 -0.79644 0.00084 0.00000 -0.00421 -0.00425 -0.80069 D49 0.97335 0.00008 0.00000 -0.00172 -0.00174 0.97161 D50 1.57373 0.00120 0.00000 0.00135 0.00129 1.57502 D51 -0.61957 -0.00047 0.00000 -0.00336 -0.00335 -0.62292 D52 -2.64233 0.00073 0.00000 0.00296 0.00290 -2.63943 D53 -0.60071 -0.00112 0.00000 -0.01416 -0.01410 -0.61480 D54 2.79277 -0.00089 0.00000 -0.01164 -0.01158 2.78120 D55 2.95073 0.00064 0.00000 0.00955 0.00954 2.96027 D56 0.06102 0.00087 0.00000 0.01208 0.01206 0.07308 D57 1.13108 -0.00031 0.00000 -0.00084 -0.00088 1.13019 D58 -1.75863 -0.00008 0.00000 0.00168 0.00164 -1.75699 D59 1.13337 -0.00131 0.00000 -0.00486 -0.00482 1.12855 D60 3.06453 -0.00233 0.00000 -0.00151 -0.00153 3.06300 D61 -1.11483 -0.00049 0.00000 -0.00274 -0.00260 -1.11743 D62 -0.98141 -0.00069 0.00000 -0.00124 -0.00123 -0.98264 D63 0.94975 -0.00172 0.00000 0.00211 0.00206 0.95181 D64 3.05358 0.00013 0.00000 0.00089 0.00099 3.05456 D65 -3.09669 -0.00054 0.00000 -0.00289 -0.00291 -3.09960 D66 -1.16552 -0.00156 0.00000 0.00046 0.00037 -1.16515 D67 0.93830 0.00028 0.00000 -0.00077 -0.00069 0.93761 D68 -0.32955 0.00008 0.00000 0.00301 0.00309 -0.32646 D69 0.32968 -0.00008 0.00000 -0.00303 -0.00310 0.32658 D70 -1.29557 -0.00055 0.00000 -0.00160 -0.00165 -1.29722 D71 3.06489 -0.00056 0.00000 -0.00818 -0.00815 3.05674 D72 0.30659 0.00135 0.00000 0.02563 0.02552 0.33211 D73 1.83507 -0.00029 0.00000 -0.00141 -0.00151 1.83357 D74 -0.08764 -0.00030 0.00000 -0.00799 -0.00801 -0.09566 D75 -2.84595 0.00161 0.00000 0.02582 0.02567 -2.82028 D76 0.14682 0.00021 0.00000 0.01150 0.01140 0.15822 D77 -3.00452 0.00046 0.00000 0.01167 0.01153 -2.99299 D78 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D79 -1.76088 -0.00275 0.00000 -0.04116 -0.04116 -1.80204 D80 1.79567 -0.00128 0.00000 -0.00389 -0.00386 1.79182 D81 1.76085 0.00275 0.00000 0.04116 0.04116 1.80201 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.72663 0.00147 0.00000 0.03727 0.03730 -2.68933 D84 -1.79569 0.00128 0.00000 0.00389 0.00385 -1.79184 D85 2.72664 -0.00147 0.00000 -0.03727 -0.03731 2.68933 D86 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.65712 -0.00001 0.00000 0.00862 0.00860 -0.64852 D88 -2.30999 -0.00391 0.00000 -0.04199 -0.04202 -2.35201 D89 1.29227 -0.00142 0.00000 0.00087 0.00091 1.29319 D90 1.29557 0.00055 0.00000 0.00161 0.00165 1.29722 D91 -1.83508 0.00029 0.00000 0.00142 0.00151 -1.83356 D92 -3.06489 0.00056 0.00000 0.00819 0.00816 -3.05673 D93 0.08764 0.00030 0.00000 0.00800 0.00802 0.09566 D94 -0.30660 -0.00135 0.00000 -0.02562 -0.02552 -0.33212 D95 2.84594 -0.00161 0.00000 -0.02581 -0.02566 2.82028 D96 0.65705 0.00001 0.00000 -0.00861 -0.00859 0.64846 D97 -1.29237 0.00142 0.00000 -0.00086 -0.00090 -1.29327 D98 2.30990 0.00391 0.00000 0.04201 0.04203 2.35193 D99 -0.14682 -0.00021 0.00000 -0.01150 -0.01141 -0.15822 D100 3.00452 -0.00046 0.00000 -0.01167 -0.01153 2.99299 Item Value Threshold Converged? Maximum Force 0.017265 0.000450 NO RMS Force 0.004046 0.000300 NO Maximum Displacement 0.135146 0.001800 NO RMS Displacement 0.032213 0.001200 NO Predicted change in Energy=-4.325207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857133 -0.701525 1.472203 2 6 0 1.274782 -1.365144 0.324858 3 6 0 2.389335 -0.779441 -0.518135 4 6 0 2.389356 0.779448 -0.518078 5 6 0 1.274769 1.365121 0.324891 6 6 0 0.857120 0.701472 1.472218 7 1 0 0.322827 -1.240312 2.248859 8 1 0 1.119391 -2.438154 0.250673 9 1 0 3.335287 -1.140328 -0.095406 10 1 0 3.335289 1.140278 -0.095259 11 1 0 1.119364 2.438130 0.250725 12 1 0 0.322797 1.240232 2.248881 13 1 0 2.345548 1.175234 -1.537362 14 1 0 2.345449 -1.175151 -1.537445 15 6 0 -1.503202 -1.142479 -0.253951 16 6 0 -0.362929 -0.695683 -1.083895 17 6 0 -0.362911 0.695673 -1.083897 18 6 0 -1.503176 1.142501 -0.253959 19 1 0 0.043396 -1.343964 -1.846858 20 1 0 0.043429 1.343937 -1.846867 21 8 0 -1.933228 -2.242819 -0.036199 22 8 0 -1.933178 2.242851 -0.036216 23 8 0 -2.073951 0.000019 0.319362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389684 0.000000 3 C 2.512998 1.515228 0.000000 4 C 2.915854 2.559706 1.558888 0.000000 5 C 2.400368 2.730265 2.559705 1.515227 0.000000 6 C 1.402996 2.400370 2.915868 2.512988 1.389684 7 H 1.085804 2.150251 3.484123 4.000739 3.375815 8 H 2.139345 1.086738 2.226018 3.543551 3.807171 9 H 2.964994 2.114910 1.097162 2.181508 3.271032 10 H 3.462720 3.270983 2.181507 1.097162 2.114905 11 H 3.379083 3.807170 3.543548 2.226020 1.086738 12 H 2.158510 3.375814 4.000754 3.484114 2.150253 13 H 3.846438 3.326849 2.204880 1.094306 2.156528 14 H 3.390779 2.156524 1.094306 2.204879 3.326804 15 C 2.957233 2.846365 3.918346 4.349204 3.786851 16 C 2.832353 2.261605 2.811059 3.173520 2.985572 17 C 3.158214 2.985564 3.173468 2.811075 2.261601 18 C 3.457040 3.786867 4.349171 3.918338 2.846332 19 H 3.477221 2.496620 2.754564 3.431918 3.684008 20 H 3.982745 3.683984 3.431842 2.754578 2.496633 21 O 3.526611 3.345445 4.588931 5.296323 4.841370 22 O 4.327877 4.841386 5.296283 4.588904 3.345405 23 O 3.226835 3.616312 4.607590 4.607594 3.616277 6 7 8 9 10 6 C 0.000000 7 H 2.158510 0.000000 8 H 3.379084 2.462130 0.000000 9 H 3.462799 3.818440 2.591200 0.000000 10 H 2.964938 4.498558 4.223156 2.280606 0.000000 11 H 2.139346 4.261214 4.876284 4.223207 2.591226 12 H 1.085804 2.480544 4.261211 4.498649 3.818389 13 H 3.390788 4.925620 4.213918 2.901835 1.749421 14 H 3.846414 4.293173 2.509136 1.749419 2.901878 15 C 3.457012 3.099679 2.968402 4.841086 5.352304 16 C 3.158207 3.445886 2.648499 3.853779 4.245582 17 C 2.832355 3.914784 3.714723 4.245548 3.853798 18 C 2.957227 3.908476 4.466946 5.352305 4.841068 19 H 3.982740 4.106546 2.598972 3.734381 4.480638 20 H 3.477237 4.850915 4.456634 4.480571 3.734428 21 O 4.327841 3.363970 3.072285 5.382958 6.261478 22 O 3.526612 4.737463 5.595739 6.261480 5.382927 23 O 3.226808 3.317518 4.018313 5.543670 5.543643 11 12 13 14 15 11 H 0.000000 12 H 2.462135 0.000000 13 H 2.509121 4.293179 0.000000 14 H 4.213862 4.925592 2.350384 0.000000 15 C 4.466913 3.908421 4.672453 4.057158 0.000000 16 C 3.714725 3.914764 3.322921 2.787634 1.479411 17 C 2.648492 3.445889 2.787715 3.322784 2.316868 18 C 2.968345 3.099667 4.057200 4.672340 2.284980 19 H 4.456657 4.850898 3.426667 2.328880 2.229330 20 H 2.598996 4.106574 2.328949 3.426491 3.333424 21 O 5.595705 4.737392 5.678424 4.658404 1.201285 22 O 3.072211 3.363977 4.658406 5.678298 3.419467 23 O 4.018252 3.317465 4.935638 4.935570 1.399909 16 17 18 19 20 16 C 0.000000 17 C 1.391356 0.000000 18 C 2.316868 1.479412 0.000000 19 H 1.080500 2.215245 3.333425 0.000000 20 H 2.215243 1.080500 2.229332 2.687901 0.000000 21 O 2.440724 3.492606 3.419467 2.827272 4.477779 22 O 3.492606 2.440725 1.201284 4.477780 2.827274 23 O 2.319640 2.319640 1.399909 3.313904 3.313904 21 22 23 21 O 0.000000 22 O 4.485670 0.000000 23 O 2.275203 2.275203 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 0.905492 -0.701524 1.458858 2 6 0 1.296305 -1.365141 0.302097 3 6 0 2.390920 -0.779434 -0.566627 4 6 0 2.390938 0.779455 -0.566569 5 6 0 1.296287 1.365124 0.302132 6 6 0 0.905475 0.701473 1.458875 7 1 0 0.389422 -1.240313 2.247748 8 1 0 1.139231 -2.438151 0.231550 9 1 0 3.346462 -1.140319 -0.166046 10 1 0 3.346462 1.140287 -0.165896 11 1 0 1.139193 2.438133 0.231607 12 1 0 0.389386 1.240231 2.247773 13 1 0 2.323401 1.175241 -1.584556 14 1 0 2.323305 -1.175143 -1.584639 15 6 0 -1.494407 -1.142483 -0.211852 16 6 0 -0.373775 -0.695682 -1.068129 17 6 0 -0.373760 0.695673 -1.068130 18 6 0 -1.494387 1.142498 -0.211858 19 1 0 0.014671 -1.343962 -1.840350 20 1 0 0.014697 1.343939 -1.840356 21 8 0 -1.919242 -2.242823 0.015855 22 8 0 -1.919203 2.242847 0.015842 23 8 0 -2.051651 0.000014 0.374600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240123 0.8588509 0.6531459 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 815.4879777901 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= 8.02D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\DFT\KK_REAL_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000000 -0.008417 -0.000001 Ang= -0.96 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) = -612.683283463 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 0.000491870 0.000561515 0.000911380 2 6 0.000661295 0.000091914 -0.000933263 3 6 -0.000418314 0.000628669 0.000678388 4 6 -0.000418485 -0.000628617 0.000678078 5 6 0.000661625 -0.000091869 -0.000932813 6 6 0.000491614 -0.000561550 0.000911132 7 1 -0.000268764 -0.000276611 0.000406307 8 1 0.000148822 -0.000542723 0.000104837 9 1 0.000452063 -0.000346688 -0.000084708 10 1 0.000452155 0.000346813 -0.000084828 11 1 0.000148902 0.000542700 0.000104866 12 1 -0.000268718 0.000276610 0.000406338 13 1 0.000406414 0.000203151 -0.000409634 14 1 0.000406887 -0.000203449 -0.000409630 15 6 -0.000110759 0.000929990 -0.000986734 16 6 -0.000363432 -0.001504774 0.000845383 17 6 -0.000363784 0.001504654 0.000845127 18 6 -0.000110765 -0.000930071 -0.000986910 19 1 -0.000355648 -0.000349784 -0.000836058 20 1 -0.000355312 0.000350073 -0.000835766 21 8 -0.000328767 -0.000693729 0.000128486 22 8 -0.000328877 0.000693786 0.000128443 23 8 -0.000630022 -0.000000011 0.000351580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504774 RMS 0.000586262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001354088 RMS 0.000324826 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 --- -0.01885 0.00103 0.00230 0.00633 0.00702 Eigenvalues --- 0.01017 0.01159 0.01349 0.01533 0.01551 Eigenvalues --- 0.01750 0.01777 0.01866 0.02026 0.02607 Eigenvalues --- 0.02818 0.02900 0.03322 0.03562 0.03977 Eigenvalues --- 0.04089 0.04248 0.04480 0.04528 0.04755 Eigenvalues --- 0.04910 0.05616 0.05849 0.07063 0.07157 Eigenvalues --- 0.07449 0.09292 0.10887 0.11788 0.12180 Eigenvalues --- 0.12971 0.13547 0.15081 0.17789 0.21489 Eigenvalues --- 0.21740 0.23584 0.24592 0.26188 0.27688 Eigenvalues --- 0.29662 0.32649 0.32722 0.34571 0.35380 Eigenvalues --- 0.35443 0.35955 0.38577 0.38760 0.38800 Eigenvalues --- 0.38948 0.39171 0.39277 0.45121 0.46195 Eigenvalues --- 0.46741 0.96968 0.97780 Eigenvectors required to have negative eigenvalues: R15 R6 D53 D1 D85 1 0.50755 0.50755 0.15240 -0.15240 0.15111 D83 D11 D41 D54 D4 1 -0.15111 0.14446 -0.14446 0.13634 -0.13634 RFO step: Lambda0=2.883498351D-06 Lambda=-1.90446120D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00852942 RMS(Int)= 0.00003037 Iteration 2 RMS(Cart)= 0.00002642 RMS(Int)= 0.00001847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62612 0.00118 0.00000 0.00274 0.00274 2.62886 R2 2.65128 0.00004 0.00000 0.00042 0.00044 2.65171 R3 2.05187 0.00056 0.00000 0.00168 0.00168 2.05355 R4 2.86337 0.00001 0.00000 -0.00038 -0.00040 2.86297 R5 2.05364 0.00051 0.00000 0.00148 0.00148 2.05512 R6 4.27381 0.00134 0.00000 0.01278 0.01277 4.28659 R7 2.94587 0.00012 0.00000 -0.00121 -0.00123 2.94464 R8 2.07334 0.00048 0.00000 0.00163 0.00163 2.07497 R9 2.06794 0.00049 0.00000 0.00159 0.00160 2.06953 R10 2.86336 0.00001 0.00000 -0.00038 -0.00039 2.86297 R11 2.07334 0.00048 0.00000 0.00163 0.00163 2.07497 R12 2.06794 0.00049 0.00000 0.00159 0.00160 2.06953 R13 2.62612 0.00118 0.00000 0.00274 0.00274 2.62886 R14 2.05364 0.00051 0.00000 0.00148 0.00148 2.05512 R15 4.27381 0.00134 0.00000 0.01279 0.01278 4.28659 R16 2.05187 0.00056 0.00000 0.00168 0.00168 2.05355 R17 4.40108 0.00028 0.00000 0.03402 0.03403 4.43511 R18 4.40095 0.00028 0.00000 0.03411 0.03412 4.43506 R19 2.79568 0.00006 0.00000 0.00002 0.00003 2.79571 R20 2.27010 0.00077 0.00000 0.00090 0.00090 2.27100 R21 2.64544 0.00035 0.00000 0.00026 0.00023 2.64567 R22 2.62928 0.00135 0.00000 0.00444 0.00448 2.63376 R23 2.04185 0.00068 0.00000 0.00222 0.00222 2.04407 R24 2.79568 0.00006 0.00000 0.00002 0.00003 2.79571 R25 2.04185 0.00068 0.00000 0.00222 0.00222 2.04407 R26 2.27010 0.00077 0.00000 0.00090 0.00090 2.27100 R27 2.64544 0.00035 0.00000 0.00026 0.00023 2.64567 A1 2.06865 -0.00010 0.00000 -0.00021 -0.00021 2.06844 A2 2.09610 0.00005 0.00000 -0.00010 -0.00010 2.09601 A3 2.09001 0.00004 0.00000 0.00045 0.00045 2.09047 A4 2.08956 -0.00014 0.00000 -0.00158 -0.00158 2.08797 A5 2.07703 -0.00001 0.00000 -0.00057 -0.00058 2.07645 A6 1.72672 0.00044 0.00000 0.00019 0.00019 1.72691 A7 2.03629 0.00002 0.00000 -0.00066 -0.00068 2.03560 A8 1.64254 -0.00006 0.00000 0.00292 0.00291 1.64545 A9 1.71753 -0.00007 0.00000 0.00361 0.00362 1.72115 A10 1.96767 0.00011 0.00000 0.00068 0.00069 1.96835 A11 1.86784 -0.00001 0.00000 -0.00032 -0.00032 1.86751 A12 1.92724 -0.00004 0.00000 0.00179 0.00178 1.92902 A13 1.90594 0.00003 0.00000 0.00169 0.00169 1.90763 A14 1.94083 0.00005 0.00000 -0.00023 -0.00024 1.94058 A15 1.84889 -0.00016 0.00000 -0.00389 -0.00389 1.84500 A16 1.96767 0.00011 0.00000 0.00068 0.00068 1.96835 A17 1.90594 0.00003 0.00000 0.00169 0.00169 1.90763 A18 1.94083 0.00005 0.00000 -0.00023 -0.00024 1.94058 A19 1.86783 -0.00001 0.00000 -0.00032 -0.00032 1.86751 A20 1.92724 -0.00004 0.00000 0.00179 0.00178 1.92903 A21 1.84889 -0.00016 0.00000 -0.00389 -0.00389 1.84500 A22 2.08955 -0.00014 0.00000 -0.00157 -0.00157 2.08797 A23 2.03629 0.00002 0.00000 -0.00067 -0.00069 2.03560 A24 1.64255 -0.00006 0.00000 0.00291 0.00290 1.64546 A25 2.07703 -0.00001 0.00000 -0.00057 -0.00058 2.07646 A26 1.72673 0.00044 0.00000 0.00018 0.00019 1.72691 A27 1.71753 -0.00007 0.00000 0.00362 0.00362 1.72114 A28 2.06865 -0.00010 0.00000 -0.00020 -0.00021 2.06844 A29 2.09001 0.00004 0.00000 0.00045 0.00045 2.09047 A30 2.09611 0.00005 0.00000 -0.00010 -0.00010 2.09601 A31 1.76150 0.00025 0.00000 -0.00177 -0.00177 1.75973 A32 1.76156 0.00025 0.00000 -0.00180 -0.00181 1.75975 A33 2.28396 -0.00009 0.00000 -0.00145 -0.00146 2.28250 A34 1.87288 0.00025 0.00000 0.00210 0.00213 1.87501 A35 2.12629 -0.00016 0.00000 -0.00064 -0.00065 2.12563 A36 1.69037 0.00072 0.00000 0.01383 0.01384 1.70421 A37 1.87130 -0.00018 0.00000 -0.00121 -0.00121 1.87009 A38 1.56072 -0.00006 0.00000 0.00562 0.00565 1.56637 A39 1.87761 -0.00019 0.00000 -0.00132 -0.00134 1.87627 A40 2.09992 0.00003 0.00000 -0.00482 -0.00494 2.09498 A41 2.21427 -0.00003 0.00000 -0.00196 -0.00200 2.21227 A42 1.87131 -0.00018 0.00000 -0.00122 -0.00122 1.87009 A43 1.69035 0.00072 0.00000 0.01384 0.01385 1.70420 A44 1.56074 -0.00006 0.00000 0.00561 0.00563 1.56638 A45 1.87761 -0.00019 0.00000 -0.00132 -0.00134 1.87627 A46 2.21426 -0.00003 0.00000 -0.00195 -0.00200 2.21227 A47 2.09992 0.00003 0.00000 -0.00483 -0.00494 2.09498 A48 2.28396 -0.00009 0.00000 -0.00145 -0.00146 2.28250 A49 1.87288 0.00025 0.00000 0.00210 0.00213 1.87501 A50 2.12629 -0.00016 0.00000 -0.00064 -0.00065 2.12563 A51 1.80741 -0.00003 0.00000 -0.00656 -0.00656 1.80085 A52 1.80743 -0.00003 0.00000 -0.00658 -0.00658 1.80086 A53 1.90932 -0.00013 0.00000 -0.00196 -0.00197 1.90735 D1 0.61479 0.00020 0.00000 0.00171 0.00170 0.61649 D2 -2.96026 -0.00014 0.00000 -0.00566 -0.00567 -2.96593 D3 -1.13019 0.00004 0.00000 -0.00144 -0.00144 -1.13163 D4 -2.78121 0.00017 0.00000 0.00241 0.00241 -2.77880 D5 -0.07308 -0.00017 0.00000 -0.00495 -0.00495 -0.07803 D6 1.75700 0.00001 0.00000 -0.00073 -0.00073 1.75627 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.88809 -0.00002 0.00000 0.00063 0.00063 2.88872 D9 -2.88811 0.00002 0.00000 -0.00062 -0.00062 -2.88873 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.58170 -0.00025 0.00000 -0.00188 -0.00187 -0.58358 D12 1.51413 -0.00016 0.00000 0.00041 0.00041 1.51454 D13 -2.76446 -0.00037 0.00000 -0.00346 -0.00346 -2.76792 D14 2.98352 0.00009 0.00000 0.00530 0.00529 2.98881 D15 -1.20384 0.00018 0.00000 0.00758 0.00758 -1.19626 D16 0.80076 -0.00003 0.00000 0.00371 0.00371 0.80447 D17 1.21123 0.00020 0.00000 -0.00022 -0.00022 1.21101 D18 -2.97613 0.00029 0.00000 0.00206 0.00206 -2.97406 D19 -0.97153 0.00008 0.00000 -0.00181 -0.00180 -0.97333 D20 -0.95177 -0.00005 0.00000 -0.00289 -0.00290 -0.95466 D21 0.98269 -0.00003 0.00000 0.00060 0.00061 0.98330 D22 -3.05452 -0.00012 0.00000 0.00041 0.00037 -3.05415 D23 -3.06297 0.00003 0.00000 -0.00196 -0.00196 -3.06493 D24 -1.12851 0.00005 0.00000 0.00154 0.00154 -1.12697 D25 1.11746 -0.00004 0.00000 0.00134 0.00130 1.11877 D26 1.16519 0.00003 0.00000 -0.00245 -0.00245 1.16274 D27 3.09965 0.00006 0.00000 0.00105 0.00105 3.10070 D28 -0.93757 -0.00004 0.00000 0.00085 0.00082 -0.93675 D29 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D30 2.07369 0.00008 0.00000 0.00120 0.00121 2.07489 D31 -2.17541 -0.00007 0.00000 -0.00266 -0.00266 -2.17806 D32 -2.07382 -0.00008 0.00000 -0.00111 -0.00112 -2.07493 D33 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D34 2.03402 -0.00014 0.00000 -0.00382 -0.00381 2.03021 D35 2.17528 0.00007 0.00000 0.00275 0.00274 2.17803 D36 -2.03416 0.00014 0.00000 0.00391 0.00391 -2.03025 D37 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D38 0.62285 0.00009 0.00000 0.00175 0.00175 0.62460 D39 -1.57509 -0.00006 0.00000 -0.00030 -0.00030 -1.57540 D40 2.63936 -0.00003 0.00000 0.00012 0.00012 2.63947 D41 0.58179 0.00025 0.00000 0.00181 0.00181 0.58360 D42 -2.98345 -0.00009 0.00000 -0.00534 -0.00534 -2.98879 D43 -1.21115 -0.00020 0.00000 0.00017 0.00017 -1.21098 D44 -1.51403 0.00016 0.00000 -0.00047 -0.00048 -1.51451 D45 1.20391 -0.00018 0.00000 -0.00763 -0.00763 1.19628 D46 2.97621 -0.00029 0.00000 -0.00212 -0.00212 2.97409 D47 2.76455 0.00037 0.00000 0.00340 0.00339 2.76794 D48 -0.80069 0.00003 0.00000 -0.00376 -0.00376 -0.80445 D49 0.97161 -0.00008 0.00000 0.00175 0.00175 0.97336 D50 1.57502 0.00006 0.00000 0.00036 0.00035 1.57537 D51 -0.62292 -0.00009 0.00000 -0.00170 -0.00170 -0.62462 D52 -2.63943 0.00003 0.00000 -0.00007 -0.00007 -2.63949 D53 -0.61480 -0.00020 0.00000 -0.00169 -0.00169 -0.61649 D54 2.78120 -0.00017 0.00000 -0.00240 -0.00240 2.77880 D55 2.96027 0.00014 0.00000 0.00566 0.00566 2.96593 D56 0.07308 0.00017 0.00000 0.00495 0.00495 0.07803 D57 1.13019 -0.00004 0.00000 0.00144 0.00144 1.13163 D58 -1.75699 -0.00001 0.00000 0.00073 0.00073 -1.75627 D59 1.12855 -0.00005 0.00000 -0.00157 -0.00157 1.12698 D60 3.06300 -0.00003 0.00000 0.00194 0.00194 3.06494 D61 -1.11743 0.00004 0.00000 -0.00136 -0.00133 -1.11876 D62 -0.98264 0.00003 0.00000 -0.00064 -0.00064 -0.98329 D63 0.95181 0.00005 0.00000 0.00287 0.00287 0.95467 D64 3.05456 0.00012 0.00000 -0.00044 -0.00040 3.05416 D65 -3.09960 -0.00006 0.00000 -0.00108 -0.00108 -3.10068 D66 -1.16515 -0.00003 0.00000 0.00243 0.00242 -1.16272 D67 0.93761 0.00004 0.00000 -0.00088 -0.00085 0.93676 D68 -0.32646 0.00000 0.00000 0.00395 0.00396 -0.32250 D69 0.32658 0.00000 0.00000 -0.00404 -0.00405 0.32253 D70 -1.29722 -0.00010 0.00000 0.00088 0.00090 -1.29632 D71 3.05674 -0.00014 0.00000 -0.00279 -0.00279 3.05395 D72 0.33211 0.00027 0.00000 0.01489 0.01486 0.34697 D73 1.83357 0.00001 0.00000 0.00229 0.00231 1.83588 D74 -0.09566 -0.00002 0.00000 -0.00138 -0.00138 -0.09704 D75 -2.82028 0.00038 0.00000 0.01630 0.01626 -2.80402 D76 0.15822 0.00004 0.00000 0.00214 0.00213 0.16036 D77 -2.99299 0.00014 0.00000 0.00339 0.00338 -2.98961 D78 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D79 -1.80204 -0.00066 0.00000 -0.01448 -0.01449 -1.81653 D80 1.79182 -0.00024 0.00000 0.00557 0.00558 1.79739 D81 1.80201 0.00066 0.00000 0.01451 0.01451 1.81652 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.68933 0.00042 0.00000 0.02005 0.02007 -2.66926 D84 -1.79184 0.00024 0.00000 -0.00555 -0.00556 -1.79740 D85 2.68933 -0.00042 0.00000 -0.02005 -0.02007 2.66926 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.64852 0.00011 0.00000 0.00461 0.00459 -0.64392 D88 -2.35201 -0.00069 0.00000 -0.01441 -0.01438 -2.36639 D89 1.29319 -0.00017 0.00000 0.00701 0.00699 1.30018 D90 1.29722 0.00010 0.00000 -0.00088 -0.00090 1.29632 D91 -1.83356 -0.00001 0.00000 -0.00229 -0.00231 -1.83587 D92 -3.05673 0.00014 0.00000 0.00279 0.00278 -3.05395 D93 0.09566 0.00002 0.00000 0.00138 0.00137 0.09704 D94 -0.33212 -0.00027 0.00000 -0.01489 -0.01486 -0.34697 D95 2.82028 -0.00038 0.00000 -0.01630 -0.01626 2.80402 D96 0.64846 -0.00011 0.00000 -0.00457 -0.00455 0.64391 D97 -1.29327 0.00017 0.00000 -0.00695 -0.00693 -1.30020 D98 2.35193 0.00069 0.00000 0.01447 0.01443 2.36637 D99 -0.15822 -0.00004 0.00000 -0.00214 -0.00213 -0.16036 D100 2.99299 -0.00014 0.00000 -0.00339 -0.00338 2.98961 Item Value Threshold Converged? Maximum Force 0.001354 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.036933 0.001800 NO RMS Displacement 0.008526 0.001200 NO Predicted change in Energy=-9.442560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867183 -0.701638 1.477390 2 6 0 1.281266 -1.365695 0.327251 3 6 0 2.394347 -0.779122 -0.516705 4 6 0 2.394358 0.779116 -0.516676 5 6 0 1.281269 1.365672 0.327282 6 6 0 0.867182 0.701589 1.477405 7 1 0 0.335799 -1.241291 2.256691 8 1 0 1.130143 -2.440315 0.256142 9 1 0 3.341473 -1.142032 -0.096099 10 1 0 3.341480 1.141996 -0.096036 11 1 0 1.130148 2.440293 0.256195 12 1 0 0.335796 1.241225 2.256716 13 1 0 2.352017 1.174942 -1.536913 14 1 0 2.351980 -1.174911 -1.536956 15 6 0 -1.517149 -1.141783 -0.260717 16 6 0 -0.367925 -0.696856 -1.079270 17 6 0 -0.367916 0.696868 -1.079260 18 6 0 -1.517136 1.141797 -0.260702 19 1 0 0.031932 -1.344099 -1.848174 20 1 0 0.031948 1.344116 -1.848156 21 8 0 -1.951015 -2.242407 -0.049493 22 8 0 -1.950988 2.242424 -0.049463 23 8 0 -2.093495 0.000007 0.308692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391135 0.000000 3 C 2.512897 1.515018 0.000000 4 C 2.915681 2.559571 1.558238 0.000000 5 C 2.401663 2.731368 2.559570 1.515018 0.000000 6 C 1.403227 2.401663 2.915684 2.512894 1.391135 7 H 1.086694 2.152236 3.484672 4.001408 3.378281 8 H 2.140933 1.087521 2.225997 3.544040 3.809650 9 H 2.965118 2.115113 1.098025 2.182823 3.272960 10 H 3.463640 3.272945 2.182823 1.098025 2.115112 11 H 3.381153 3.809650 3.544039 2.225998 1.087521 12 H 2.159730 3.378281 4.001412 3.484670 2.152236 13 H 3.848676 3.328131 2.204764 1.095150 2.158264 14 H 3.393360 2.158262 1.095151 2.204764 3.328117 15 C 2.983251 2.868270 3.936605 4.365233 3.803186 16 C 2.839370 2.268364 2.820176 3.182014 2.992032 17 C 3.165082 2.992030 3.181998 2.820182 2.268364 18 C 3.479108 3.803191 4.365223 3.936603 2.868260 19 H 3.488521 2.508740 2.770021 3.444123 3.692738 20 H 3.992741 3.692732 3.444101 2.770027 2.508745 21 O 3.556344 3.370193 4.608868 5.313203 4.858791 22 O 4.352110 4.858796 5.313190 4.608860 3.370180 23 O 3.259413 3.640673 4.629152 4.629154 3.640662 6 7 8 9 10 6 C 0.000000 7 H 2.159731 0.000000 8 H 3.381153 2.463907 0.000000 9 H 3.463664 3.818317 2.588357 0.000000 10 H 2.965102 4.499944 4.224569 2.284027 0.000000 11 H 2.140933 4.264625 4.880608 4.224585 2.588365 12 H 1.086694 2.482515 4.264624 4.499971 3.818302 13 H 3.393363 4.928970 4.216408 2.902298 1.748213 14 H 3.848669 4.296643 2.511838 1.748212 2.902312 15 C 3.479099 3.127405 2.993574 4.861410 5.371131 16 C 3.165079 3.452574 2.658417 3.863216 4.255327 17 C 2.839371 3.921764 3.724163 4.255317 3.863223 18 C 2.983249 3.930616 4.484054 5.371131 4.861405 19 H 3.992739 4.117380 2.614556 3.750155 4.494859 20 H 3.488526 4.860701 4.467216 4.494841 3.750171 21 O 4.352099 3.398564 3.102598 5.405869 6.282265 22 O 3.556343 4.762773 5.613804 6.282265 5.405860 23 O 3.259404 3.352162 4.043486 5.568392 5.568384 11 12 13 14 15 11 H 0.000000 12 H 2.463908 0.000000 13 H 2.511835 4.296646 0.000000 14 H 4.216392 4.928961 2.349853 0.000000 15 C 4.484044 3.930598 4.686826 4.074315 0.000000 16 C 3.724163 3.921757 3.333339 2.799267 1.479427 17 C 2.658414 3.452574 2.799293 3.333298 2.317625 18 C 2.993557 3.127401 4.074329 4.686792 2.283580 19 H 4.467222 4.860695 3.438785 2.346935 2.227241 20 H 2.614563 4.117388 2.346959 3.438734 3.331570 21 O 5.613794 4.762751 5.692695 4.676308 1.201760 22 O 3.102575 3.398564 4.676310 5.692657 3.418435 23 O 4.043467 3.352144 4.954726 4.954705 1.400031 16 17 18 19 20 16 C 0.000000 17 C 1.393724 0.000000 18 C 2.317625 1.479427 0.000000 19 H 1.081676 2.217353 3.331570 0.000000 20 H 2.217353 1.081676 2.227241 2.688215 0.000000 21 O 2.440356 3.493702 3.418435 2.823878 4.475542 22 O 3.493702 2.440356 1.201760 4.475542 2.823877 23 O 2.321562 2.321562 1.400030 3.313025 3.313024 21 22 23 21 O 0.000000 22 O 4.484830 0.000000 23 O 2.275306 2.275306 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 0.927871 -0.701621 1.460504 2 6 0 1.308445 -1.365686 0.298851 3 6 0 2.396593 -0.779115 -0.577019 4 6 0 2.396599 0.779122 -0.577002 5 6 0 1.308439 1.365681 0.298862 6 6 0 0.927866 0.701606 1.460509 7 1 0 0.419302 -1.241270 2.254884 8 1 0 1.155328 -2.440306 0.232159 9 1 0 3.355514 -1.142018 -0.184041 10 1 0 3.355514 1.142009 -0.183995 11 1 0 1.155316 2.440301 0.232177 12 1 0 0.419290 1.241245 2.254891 13 1 0 2.324701 1.174941 -1.595586 14 1 0 2.324672 -1.174912 -1.595610 15 6 0 -1.505839 -1.141788 -0.207757 16 6 0 -0.380825 -0.696863 -1.059280 17 6 0 -0.380822 0.696860 -1.059281 18 6 0 -1.505833 1.141792 -0.207759 19 1 0 -0.003422 -1.344110 -1.839447 20 1 0 -0.003416 1.344105 -1.839449 21 8 0 -1.933395 -2.242412 0.015962 22 8 0 -1.933384 2.242419 0.015959 23 8 0 -2.065441 0.000004 0.378111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238664 0.8497673 0.6479159 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 813.7119260609 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\DFT\KK_REAL_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000002 -0.002066 -0.000001 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) = -612.683392916 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 0.000108808 0.000013021 0.000045231 2 6 0.000057284 0.000005859 0.000038863 3 6 0.000023581 0.000012234 0.000003864 4 6 0.000023438 -0.000012383 0.000004092 5 6 0.000057356 -0.000005903 0.000038893 6 6 0.000108923 -0.000012928 0.000045213 7 1 0.000024178 0.000014327 -0.000016856 8 1 0.000019430 0.000020274 0.000015672 9 1 -0.000000579 -0.000013808 -0.000033847 10 1 -0.000000577 0.000013857 -0.000033929 11 1 0.000019465 -0.000020292 0.000015684 12 1 0.000024197 -0.000014317 -0.000016856 13 1 0.000039539 0.000011969 0.000029165 14 1 0.000039740 -0.000011915 0.000029266 15 6 -0.000074770 -0.000030680 -0.000041379 16 6 -0.000111689 -0.000087961 0.000031631 17 6 -0.000111777 0.000088033 0.000031621 18 6 -0.000074769 0.000030620 -0.000041386 19 1 -0.000036983 0.000075438 -0.000034223 20 1 -0.000036764 -0.000075408 -0.000034204 21 8 -0.000014323 0.000019386 -0.000015241 22 8 -0.000014378 -0.000019387 -0.000015258 23 8 -0.000069329 -0.000000033 -0.000046016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111777 RMS 0.000044265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234961 RMS 0.000041793 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 --- -0.01874 0.00103 0.00230 0.00633 0.00761 Eigenvalues --- 0.01017 0.01151 0.01385 0.01517 0.01551 Eigenvalues --- 0.01750 0.01777 0.01866 0.02015 0.02607 Eigenvalues --- 0.02780 0.02818 0.03322 0.03535 0.03977 Eigenvalues --- 0.04088 0.04239 0.04478 0.04522 0.04754 Eigenvalues --- 0.04857 0.05615 0.05835 0.06890 0.07156 Eigenvalues --- 0.07208 0.09234 0.10884 0.11787 0.12180 Eigenvalues --- 0.12970 0.13546 0.15080 0.17772 0.21489 Eigenvalues --- 0.21735 0.23583 0.24595 0.26188 0.27683 Eigenvalues --- 0.29661 0.32648 0.32719 0.34564 0.35367 Eigenvalues --- 0.35443 0.35951 0.38576 0.38763 0.38800 Eigenvalues --- 0.38952 0.39171 0.39276 0.45121 0.46201 Eigenvalues --- 0.46741 0.96968 0.97781 Eigenvectors required to have negative eigenvalues: R15 R6 D53 D1 D41 1 0.51421 0.51421 0.15286 -0.15285 -0.14496 D11 D85 D83 D54 D4 1 0.14492 0.14309 -0.14309 0.13644 -0.13643 RFO step: Lambda0=7.551330827D-07 Lambda=-6.10143400D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188123 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62886 -0.00001 0.00000 0.00024 0.00024 2.62911 R2 2.65171 -0.00003 0.00000 -0.00027 -0.00027 2.65145 R3 2.05355 -0.00003 0.00000 -0.00002 -0.00002 2.05354 R4 2.86297 -0.00001 0.00000 0.00010 0.00010 2.86307 R5 2.05512 -0.00002 0.00000 -0.00003 -0.00003 2.05508 R6 4.28659 0.00023 0.00000 0.00018 0.00018 4.28677 R7 2.94464 -0.00003 0.00000 -0.00003 -0.00003 2.94461 R8 2.07497 0.00000 0.00000 0.00001 0.00001 2.07498 R9 2.06953 -0.00003 0.00000 -0.00003 -0.00003 2.06950 R10 2.86297 -0.00001 0.00000 0.00010 0.00010 2.86307 R11 2.07497 0.00000 0.00000 0.00001 0.00001 2.07498 R12 2.06953 -0.00003 0.00000 -0.00003 -0.00003 2.06950 R13 2.62886 -0.00001 0.00000 0.00024 0.00024 2.62911 R14 2.05512 -0.00002 0.00000 -0.00003 -0.00003 2.05508 R15 4.28659 0.00023 0.00000 0.00018 0.00018 4.28677 R16 2.05355 -0.00003 0.00000 -0.00002 -0.00002 2.05354 R17 4.43511 0.00004 0.00000 0.00312 0.00312 4.43823 R18 4.43506 0.00004 0.00000 0.00317 0.00317 4.43824 R19 2.79571 0.00004 0.00000 0.00011 0.00011 2.79583 R20 2.27100 -0.00002 0.00000 -0.00004 -0.00004 2.27096 R21 2.64567 0.00001 0.00000 0.00003 0.00002 2.64570 R22 2.63376 0.00004 0.00000 0.00051 0.00052 2.63427 R23 2.04407 -0.00002 0.00000 0.00001 0.00001 2.04408 R24 2.79571 0.00004 0.00000 0.00011 0.00011 2.79583 R25 2.04407 -0.00002 0.00000 0.00001 0.00001 2.04408 R26 2.27100 -0.00002 0.00000 -0.00004 -0.00004 2.27096 R27 2.64567 0.00001 0.00000 0.00002 0.00002 2.64570 A1 2.06844 0.00000 0.00000 -0.00008 -0.00008 2.06837 A2 2.09601 0.00000 0.00000 0.00002 0.00002 2.09603 A3 2.09047 0.00000 0.00000 0.00006 0.00006 2.09053 A4 2.08797 -0.00002 0.00000 -0.00053 -0.00053 2.08745 A5 2.07645 0.00001 0.00000 -0.00010 -0.00010 2.07635 A6 1.72691 0.00007 0.00000 0.00053 0.00053 1.72745 A7 2.03560 -0.00001 0.00000 -0.00013 -0.00013 2.03547 A8 1.64545 -0.00001 0.00000 0.00073 0.00073 1.64618 A9 1.72115 -0.00002 0.00000 0.00050 0.00050 1.72165 A10 1.96835 0.00000 0.00000 -0.00008 -0.00008 1.96827 A11 1.86751 0.00000 0.00000 -0.00010 -0.00010 1.86741 A12 1.92902 0.00000 0.00000 0.00021 0.00021 1.92923 A13 1.90763 0.00001 0.00000 0.00010 0.00010 1.90773 A14 1.94058 0.00001 0.00000 0.00024 0.00024 1.94083 A15 1.84500 -0.00001 0.00000 -0.00040 -0.00040 1.84460 A16 1.96835 0.00000 0.00000 -0.00008 -0.00008 1.96827 A17 1.90763 0.00001 0.00000 0.00010 0.00010 1.90773 A18 1.94058 0.00001 0.00000 0.00024 0.00024 1.94083 A19 1.86751 0.00000 0.00000 -0.00010 -0.00010 1.86741 A20 1.92903 0.00000 0.00000 0.00020 0.00020 1.92923 A21 1.84500 -0.00001 0.00000 -0.00040 -0.00040 1.84460 A22 2.08797 -0.00002 0.00000 -0.00052 -0.00052 2.08745 A23 2.03560 -0.00001 0.00000 -0.00013 -0.00013 2.03547 A24 1.64546 -0.00001 0.00000 0.00072 0.00072 1.64618 A25 2.07646 0.00001 0.00000 -0.00010 -0.00010 2.07635 A26 1.72691 0.00007 0.00000 0.00053 0.00053 1.72745 A27 1.72114 -0.00002 0.00000 0.00050 0.00050 1.72165 A28 2.06844 0.00000 0.00000 -0.00008 -0.00008 2.06837 A29 2.09047 0.00000 0.00000 0.00006 0.00006 2.09053 A30 2.09601 0.00000 0.00000 0.00002 0.00002 2.09603 A31 1.75973 0.00004 0.00000 -0.00068 -0.00068 1.75906 A32 1.75975 0.00004 0.00000 -0.00070 -0.00070 1.75906 A33 2.28250 0.00000 0.00000 -0.00008 -0.00008 2.28242 A34 1.87501 0.00001 0.00000 0.00013 0.00013 1.87514 A35 2.12563 -0.00001 0.00000 -0.00004 -0.00004 2.12559 A36 1.70421 0.00013 0.00000 0.00348 0.00348 1.70769 A37 1.87009 -0.00003 0.00000 -0.00012 -0.00012 1.86997 A38 1.56637 -0.00003 0.00000 0.00053 0.00053 1.56690 A39 1.87627 -0.00001 0.00000 -0.00010 -0.00010 1.87616 A40 2.09498 -0.00001 0.00000 -0.00022 -0.00023 2.09475 A41 2.21227 -0.00001 0.00000 -0.00137 -0.00137 2.21089 A42 1.87009 -0.00003 0.00000 -0.00012 -0.00012 1.86997 A43 1.70420 0.00013 0.00000 0.00349 0.00349 1.70769 A44 1.56638 -0.00003 0.00000 0.00053 0.00053 1.56690 A45 1.87627 -0.00001 0.00000 -0.00010 -0.00010 1.87616 A46 2.21227 -0.00001 0.00000 -0.00137 -0.00137 2.21089 A47 2.09498 -0.00001 0.00000 -0.00022 -0.00023 2.09475 A48 2.28250 0.00000 0.00000 -0.00008 -0.00008 2.28242 A49 1.87501 0.00001 0.00000 0.00013 0.00013 1.87514 A50 2.12563 -0.00001 0.00000 -0.00004 -0.00004 2.12559 A51 1.80085 0.00004 0.00000 0.00031 0.00031 1.80116 A52 1.80086 0.00004 0.00000 0.00030 0.00030 1.80116 A53 1.90735 0.00000 0.00000 0.00000 0.00000 1.90734 D1 0.61649 0.00004 0.00000 0.00122 0.00122 0.61771 D2 -2.96593 -0.00001 0.00000 -0.00071 -0.00071 -2.96664 D3 -1.13163 0.00001 0.00000 0.00018 0.00018 -1.13145 D4 -2.77880 0.00003 0.00000 0.00125 0.00125 -2.77755 D5 -0.07803 -0.00002 0.00000 -0.00069 -0.00069 -0.07872 D6 1.75627 0.00000 0.00000 0.00020 0.00020 1.75647 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.88872 -0.00001 0.00000 0.00002 0.00002 2.88874 D9 -2.88873 0.00001 0.00000 -0.00002 -0.00002 -2.88874 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.58358 -0.00004 0.00000 -0.00115 -0.00115 -0.58473 D12 1.51454 -0.00003 0.00000 -0.00114 -0.00114 1.51340 D13 -2.76792 -0.00005 0.00000 -0.00157 -0.00157 -2.76949 D14 2.98881 0.00001 0.00000 0.00072 0.00072 2.98953 D15 -1.19626 0.00002 0.00000 0.00073 0.00073 -1.19553 D16 0.80447 0.00000 0.00000 0.00031 0.00031 0.80478 D17 1.21101 0.00003 0.00000 -0.00020 -0.00020 1.21080 D18 -2.97406 0.00004 0.00000 -0.00019 -0.00019 -2.97426 D19 -0.97333 0.00003 0.00000 -0.00062 -0.00062 -0.97396 D20 -0.95466 -0.00005 0.00000 -0.00132 -0.00132 -0.95598 D21 0.98330 -0.00002 0.00000 -0.00013 -0.00013 0.98317 D22 -3.05415 -0.00005 0.00000 -0.00143 -0.00143 -3.05557 D23 -3.06493 -0.00004 0.00000 -0.00104 -0.00104 -3.06597 D24 -1.12697 -0.00001 0.00000 0.00015 0.00015 -1.12682 D25 1.11877 -0.00004 0.00000 -0.00115 -0.00115 1.11762 D26 1.16274 -0.00002 0.00000 -0.00114 -0.00114 1.16160 D27 3.10070 0.00001 0.00000 0.00005 0.00005 3.10074 D28 -0.93675 -0.00002 0.00000 -0.00125 -0.00125 -0.93800 D29 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D30 2.07489 0.00000 0.00000 -0.00009 -0.00009 2.07481 D31 -2.17806 0.00000 0.00000 -0.00038 -0.00038 -2.17844 D32 -2.07493 0.00000 0.00000 0.00013 0.00013 -2.07480 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 2.03021 -0.00001 0.00000 -0.00027 -0.00027 2.02994 D35 2.17803 0.00000 0.00000 0.00042 0.00042 2.17845 D36 -2.03025 0.00001 0.00000 0.00031 0.00031 -2.02993 D37 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D38 0.62460 0.00002 0.00000 0.00068 0.00068 0.62528 D39 -1.57540 0.00002 0.00000 0.00045 0.00045 -1.57495 D40 2.63947 0.00001 0.00000 0.00044 0.00043 2.63991 D41 0.58360 0.00004 0.00000 0.00112 0.00112 0.58472 D42 -2.98879 -0.00001 0.00000 -0.00075 -0.00075 -2.98954 D43 -1.21098 -0.00003 0.00000 0.00018 0.00018 -1.21081 D44 -1.51451 0.00003 0.00000 0.00111 0.00111 -1.51340 D45 1.19628 -0.00002 0.00000 -0.00076 -0.00076 1.19552 D46 2.97409 -0.00004 0.00000 0.00016 0.00016 2.97425 D47 2.76794 0.00005 0.00000 0.00154 0.00154 2.76948 D48 -0.80445 0.00000 0.00000 -0.00033 -0.00033 -0.80478 D49 0.97336 -0.00003 0.00000 0.00059 0.00059 0.97395 D50 1.57537 -0.00002 0.00000 -0.00042 -0.00042 1.57495 D51 -0.62462 -0.00002 0.00000 -0.00065 -0.00065 -0.62527 D52 -2.63949 -0.00001 0.00000 -0.00041 -0.00041 -2.63990 D53 -0.61649 -0.00004 0.00000 -0.00122 -0.00122 -0.61771 D54 2.77880 -0.00003 0.00000 -0.00124 -0.00124 2.77756 D55 2.96593 0.00001 0.00000 0.00071 0.00071 2.96664 D56 0.07803 0.00002 0.00000 0.00069 0.00069 0.07872 D57 1.13163 -0.00001 0.00000 -0.00018 -0.00018 1.13145 D58 -1.75627 0.00000 0.00000 -0.00020 -0.00020 -1.75647 D59 1.12698 0.00001 0.00000 -0.00016 -0.00016 1.12682 D60 3.06494 0.00004 0.00000 0.00102 0.00103 3.06597 D61 -1.11876 0.00004 0.00000 0.00113 0.00114 -1.11762 D62 -0.98329 0.00002 0.00000 0.00011 0.00011 -0.98317 D63 0.95467 0.00005 0.00000 0.00130 0.00130 0.95597 D64 3.05416 0.00005 0.00000 0.00141 0.00141 3.05557 D65 -3.10068 -0.00001 0.00000 -0.00006 -0.00006 -3.10075 D66 -1.16272 0.00002 0.00000 0.00112 0.00113 -1.16160 D67 0.93676 0.00002 0.00000 0.00123 0.00123 0.93800 D68 -0.32250 0.00001 0.00000 0.00193 0.00193 -0.32057 D69 0.32253 -0.00001 0.00000 -0.00197 -0.00197 0.32056 D70 -1.29632 -0.00002 0.00000 0.00072 0.00072 -1.29560 D71 3.05395 -0.00003 0.00000 -0.00047 -0.00047 3.05348 D72 0.34697 0.00002 0.00000 0.00335 0.00335 0.35032 D73 1.83588 0.00003 0.00000 0.00136 0.00136 1.83723 D74 -0.09704 0.00001 0.00000 0.00017 0.00017 -0.09687 D75 -2.80402 0.00007 0.00000 0.00399 0.00399 -2.80003 D76 0.16036 -0.00002 0.00000 -0.00027 -0.00027 0.16008 D77 -2.98961 0.00002 0.00000 0.00030 0.00030 -2.98931 D78 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D79 -1.81653 -0.00013 0.00000 -0.00381 -0.00381 -1.82034 D80 1.79739 -0.00007 0.00000 -0.00006 -0.00006 1.79733 D81 1.81652 0.00013 0.00000 0.00382 0.00382 1.82034 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.66926 0.00006 0.00000 0.00375 0.00375 -2.66551 D84 -1.79740 0.00007 0.00000 0.00007 0.00007 -1.79733 D85 2.66926 -0.00006 0.00000 -0.00375 -0.00375 2.66551 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.64392 0.00004 0.00000 0.00130 0.00130 -0.64263 D88 -2.36639 -0.00009 0.00000 -0.00302 -0.00302 -2.36941 D89 1.30018 -0.00002 0.00000 0.00117 0.00117 1.30135 D90 1.29632 0.00002 0.00000 -0.00072 -0.00072 1.29560 D91 -1.83587 -0.00003 0.00000 -0.00136 -0.00136 -1.83724 D92 -3.05395 0.00003 0.00000 0.00047 0.00047 -3.05348 D93 0.09704 -0.00001 0.00000 -0.00017 -0.00017 0.09687 D94 -0.34697 -0.00002 0.00000 -0.00335 -0.00335 -0.35032 D95 2.80402 -0.00007 0.00000 -0.00399 -0.00399 2.80003 D96 0.64391 -0.00004 0.00000 -0.00128 -0.00128 0.64263 D97 -1.30020 0.00002 0.00000 -0.00114 -0.00114 -1.30135 D98 2.36637 0.00009 0.00000 0.00305 0.00305 2.36942 D99 -0.16036 0.00002 0.00000 0.00027 0.00027 -0.16008 D100 2.98961 -0.00002 0.00000 -0.00030 -0.00030 2.98931 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.009137 0.001800 NO RMS Displacement 0.001880 0.001200 NO Predicted change in Energy=-2.673165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869706 -0.701566 1.478435 2 6 0 1.282114 -1.365593 0.327523 3 6 0 2.395099 -0.779118 -0.516724 4 6 0 2.395105 0.779104 -0.516709 5 6 0 1.282126 1.365570 0.327553 6 6 0 0.869713 0.701520 1.478451 7 1 0 0.339529 -1.241271 2.258510 8 1 0 1.131473 -2.440297 0.256945 9 1 0 3.342237 -1.142129 -0.096215 10 1 0 3.342246 1.142101 -0.096196 11 1 0 1.131494 2.440276 0.256998 12 1 0 0.339540 1.241213 2.258537 13 1 0 2.352943 1.175162 -1.536847 14 1 0 2.352939 -1.175157 -1.536869 15 6 0 -1.520191 -1.141793 -0.262206 16 6 0 -0.368551 -0.696987 -1.077532 17 6 0 -0.368546 0.697010 -1.077515 18 6 0 -1.520183 1.141804 -0.262177 19 1 0 0.031032 -1.343036 -1.847589 20 1 0 0.031039 1.343075 -1.847556 21 8 0 -1.954926 -2.242354 -0.052567 22 8 0 -1.954910 2.242362 -0.052511 23 8 0 -2.098330 0.000000 0.305405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391263 0.000000 3 C 2.512668 1.515072 0.000000 4 C 2.915446 2.559532 1.558222 0.000000 5 C 2.401597 2.731164 2.559532 1.515072 0.000000 6 C 1.403086 2.401597 2.915445 2.512669 1.391263 7 H 1.086685 2.152355 3.484376 4.001143 3.378269 8 H 2.140969 1.087502 2.225945 3.543987 3.809502 9 H 2.964292 2.115088 1.098032 2.182891 3.272949 10 H 3.462950 3.272951 2.182891 1.098032 2.115088 11 H 3.381067 3.809502 3.543987 2.225945 1.087502 12 H 2.159635 3.378269 4.001142 3.484377 2.152355 13 H 3.848899 3.328361 2.204912 1.095135 2.158447 14 H 3.393572 2.158446 1.095135 2.204913 3.328364 15 C 2.989187 2.872417 3.940280 4.368542 3.806266 16 C 2.840118 2.268460 2.821172 3.182948 2.992179 17 C 3.165780 2.992180 3.182951 2.821171 2.268459 18 C 3.484152 3.806266 4.368543 3.940281 2.872418 19 H 3.489598 2.509348 2.770924 3.444352 3.692293 20 H 3.993262 3.692296 3.444358 2.770924 2.509347 21 O 3.563221 3.375146 4.612941 5.316710 4.862110 22 O 4.357633 4.862108 5.316712 4.612942 3.375146 23 O 3.267635 3.645921 4.633987 4.633987 3.645923 6 7 8 9 10 6 C 0.000000 7 H 2.159635 0.000000 8 H 3.381067 2.463961 0.000000 9 H 3.462946 3.817173 2.587941 0.000000 10 H 2.964295 4.499045 4.224428 2.284230 0.000000 11 H 2.140969 4.264627 4.880573 4.224426 2.587940 12 H 1.086685 2.482483 4.264627 4.499040 3.817176 13 H 3.393572 4.929271 4.216779 2.902406 1.747938 14 H 3.848900 4.296870 2.512036 1.747938 2.902404 15 C 3.484154 3.134080 2.997824 4.865260 5.374665 16 C 3.165780 3.453519 2.658952 3.864075 4.256204 17 C 2.840117 3.922672 3.724719 4.256206 3.864074 18 C 2.989186 3.935916 4.486893 5.374664 4.865261 19 H 3.993261 4.118928 2.616106 3.751234 4.495266 20 H 3.489597 4.861459 4.466966 4.495272 3.751232 21 O 4.357636 3.407017 3.108189 5.410391 6.286212 22 O 3.563219 4.768749 5.616834 6.286212 5.410392 23 O 3.267636 3.361328 4.048337 5.573646 5.573648 11 12 13 14 15 11 H 0.000000 12 H 2.463960 0.000000 13 H 2.512038 4.296870 0.000000 14 H 4.216782 4.929272 2.350319 0.000000 15 C 4.486895 3.935919 4.689793 4.077623 0.000000 16 C 3.724718 3.922673 3.335033 2.801097 1.479487 17 C 2.658951 3.453517 2.801093 3.335041 2.317803 18 C 2.997826 3.134079 4.077622 4.689799 2.283597 19 H 4.466963 4.861460 3.439354 2.348613 2.227157 20 H 2.616104 4.118926 2.348611 3.439366 3.330799 21 O 5.616836 4.768754 5.695634 4.679718 1.201739 22 O 3.108192 3.407014 4.679719 5.695641 3.418401 23 O 4.048340 3.361331 4.958703 4.958706 1.400043 16 17 18 19 20 16 C 0.000000 17 C 1.393997 0.000000 18 C 2.317803 1.479488 0.000000 19 H 1.081681 2.216859 3.330800 0.000000 20 H 2.216859 1.081681 2.227157 2.686112 0.000000 21 O 2.440348 3.493849 3.418401 2.823987 4.474522 22 O 3.493849 2.440348 1.201739 4.474523 2.823987 23 O 2.321733 2.321733 1.400043 3.312599 3.312599 21 22 23 21 O 0.000000 22 O 4.484716 0.000000 23 O 2.275272 2.275272 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 0.933131 -0.701541 1.460843 2 6 0 1.310578 -1.365581 0.298003 3 6 0 2.397544 -0.779112 -0.579495 4 6 0 2.397543 0.779110 -0.579499 5 6 0 1.310579 1.365582 0.297999 6 6 0 0.933132 0.701545 1.460841 7 1 0 0.426768 -1.241238 2.256586 8 1 0 1.157878 -2.440286 0.232021 9 1 0 3.356956 -1.142114 -0.187791 10 1 0 3.356956 1.142115 -0.187801 11 1 0 1.157880 2.440287 0.232015 12 1 0 0.426770 1.241245 2.256583 13 1 0 2.324576 1.175156 -1.597902 14 1 0 2.324581 -1.175164 -1.597896 15 6 0 -1.508267 -1.141799 -0.206788 16 6 0 -0.381790 -0.696998 -1.056543 17 6 0 -0.381790 0.696999 -1.056543 18 6 0 -1.508267 1.141798 -0.206787 19 1 0 -0.005654 -1.343055 -1.838315 20 1 0 -0.005657 1.343056 -1.838315 21 8 0 -1.936465 -2.242359 0.015905 22 8 0 -1.936466 2.242358 0.015906 23 8 0 -2.068997 -0.000001 0.378019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240484 0.8479381 0.6468290 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 813.3992821420 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\DFT\KK_REAL_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000437 -0.000001 Ang= 0.05 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) = -612.683396568 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 0.000013540 -0.000006232 -0.000005450 2 6 0.000006413 0.000002976 0.000017341 3 6 0.000003018 -0.000009505 -0.000021293 4 6 0.000002967 0.000009442 -0.000021189 5 6 0.000006399 -0.000003006 0.000017332 6 6 0.000013616 0.000006285 -0.000005451 7 1 0.000016118 0.000005732 -0.000006125 8 1 -0.000001391 0.000009949 -0.000003540 9 1 -0.000007493 0.000003938 -0.000010638 10 1 -0.000007500 -0.000003944 -0.000010628 11 1 -0.000001398 -0.000009960 -0.000003543 12 1 0.000016123 -0.000005729 -0.000006126 13 1 -0.000011261 -0.000005491 0.000002903 14 1 -0.000011260 0.000005563 0.000002945 15 6 -0.000003850 -0.000017465 0.000014400 16 6 -0.000011208 0.000020627 -0.000002289 17 6 -0.000011203 -0.000020588 -0.000002263 18 6 -0.000003835 0.000017454 0.000014401 19 1 0.000001720 0.000006038 0.000014196 20 1 0.000001775 -0.000006065 0.000014171 21 8 -0.000000945 0.000006706 0.000004375 22 8 -0.000000961 -0.000006705 0.000004371 23 8 -0.000009385 -0.000000019 -0.000007900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021293 RMS 0.000009944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017046 RMS 0.000005365 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 --- -0.01799 0.00103 0.00230 0.00633 0.00854 Eigenvalues --- 0.01017 0.01128 0.01409 0.01543 0.01551 Eigenvalues --- 0.01750 0.01778 0.01866 0.02025 0.02607 Eigenvalues --- 0.02674 0.02818 0.03322 0.03539 0.03977 Eigenvalues --- 0.04088 0.04218 0.04478 0.04507 0.04754 Eigenvalues --- 0.04833 0.05615 0.05831 0.06832 0.07156 Eigenvalues --- 0.07182 0.09227 0.10883 0.11786 0.12180 Eigenvalues --- 0.12970 0.13546 0.15080 0.17777 0.21488 Eigenvalues --- 0.21735 0.23583 0.24590 0.26188 0.27685 Eigenvalues --- 0.29661 0.32647 0.32717 0.34565 0.35374 Eigenvalues --- 0.35443 0.35949 0.38576 0.38756 0.38800 Eigenvalues --- 0.38941 0.39171 0.39272 0.45121 0.46193 Eigenvalues --- 0.46741 0.96968 0.97779 Eigenvectors required to have negative eigenvalues: R15 R6 D53 D1 D41 1 0.51466 0.51466 0.15437 -0.15434 -0.14645 D11 D85 D83 D54 D4 1 0.14628 0.13858 -0.13856 0.13756 -0.13753 RFO step: Lambda0=3.467401349D-09 Lambda=-8.86098821D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024209 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62911 -0.00002 0.00000 -0.00004 -0.00004 2.62907 R2 2.65145 -0.00001 0.00000 -0.00001 -0.00001 2.65144 R3 2.05354 -0.00001 0.00000 -0.00002 -0.00002 2.05351 R4 2.86307 0.00000 0.00000 0.00001 0.00001 2.86308 R5 2.05508 -0.00001 0.00000 -0.00002 -0.00002 2.05506 R6 4.28677 0.00002 0.00000 -0.00003 -0.00003 4.28674 R7 2.94461 -0.00001 0.00000 0.00001 0.00001 2.94462 R8 2.07498 -0.00001 0.00000 -0.00002 -0.00002 2.07496 R9 2.06950 -0.00001 0.00000 -0.00003 -0.00003 2.06947 R10 2.86307 0.00000 0.00000 0.00001 0.00001 2.86308 R11 2.07498 -0.00001 0.00000 -0.00002 -0.00002 2.07496 R12 2.06950 -0.00001 0.00000 -0.00003 -0.00003 2.06947 R13 2.62911 -0.00002 0.00000 -0.00004 -0.00004 2.62907 R14 2.05508 -0.00001 0.00000 -0.00002 -0.00002 2.05506 R15 4.28677 0.00002 0.00000 -0.00003 -0.00003 4.28674 R16 2.05354 -0.00001 0.00000 -0.00002 -0.00002 2.05351 R17 4.43823 -0.00001 0.00000 -0.00087 -0.00087 4.43737 R18 4.43824 -0.00001 0.00000 -0.00085 -0.00085 4.43738 R19 2.79583 0.00001 0.00000 0.00002 0.00002 2.79585 R20 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27095 R21 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R22 2.63427 -0.00001 0.00000 -0.00004 -0.00004 2.63423 R23 2.04408 -0.00001 0.00000 -0.00003 -0.00003 2.04406 R24 2.79583 0.00001 0.00000 0.00002 0.00002 2.79585 R25 2.04408 -0.00001 0.00000 -0.00003 -0.00003 2.04406 R26 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27095 R27 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 A1 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A2 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 2.08745 0.00000 0.00000 0.00001 0.00001 2.08745 A5 2.07635 0.00000 0.00000 0.00000 0.00000 2.07636 A6 1.72745 0.00001 0.00000 0.00007 0.00007 1.72752 A7 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A8 1.64618 0.00000 0.00000 -0.00009 -0.00009 1.64609 A9 1.72165 0.00000 0.00000 -0.00002 -0.00002 1.72162 A10 1.96827 0.00000 0.00000 -0.00001 -0.00001 1.96826 A11 1.86741 0.00000 0.00000 -0.00001 -0.00001 1.86740 A12 1.92923 0.00000 0.00000 0.00001 0.00001 1.92924 A13 1.90773 0.00000 0.00000 -0.00002 -0.00002 1.90771 A14 1.94083 0.00000 0.00000 0.00001 0.00001 1.94083 A15 1.84460 0.00000 0.00000 0.00003 0.00003 1.84462 A16 1.96827 0.00000 0.00000 -0.00001 -0.00001 1.96826 A17 1.90773 0.00000 0.00000 -0.00002 -0.00002 1.90771 A18 1.94083 0.00000 0.00000 0.00001 0.00001 1.94083 A19 1.86741 0.00000 0.00000 -0.00001 -0.00001 1.86740 A20 1.92923 0.00000 0.00000 0.00001 0.00001 1.92924 A21 1.84460 0.00000 0.00000 0.00003 0.00003 1.84462 A22 2.08745 0.00000 0.00000 0.00001 0.00001 2.08745 A23 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A24 1.64618 0.00000 0.00000 -0.00009 -0.00009 1.64609 A25 2.07635 0.00000 0.00000 0.00000 0.00000 2.07636 A26 1.72745 0.00001 0.00000 0.00007 0.00007 1.72752 A27 1.72165 0.00000 0.00000 -0.00002 -0.00002 1.72163 A28 2.06837 0.00000 0.00000 0.00000 0.00000 2.06837 A29 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A30 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A31 1.75906 0.00000 0.00000 0.00002 0.00002 1.75908 A32 1.75906 0.00000 0.00000 0.00002 0.00002 1.75907 A33 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A34 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A35 2.12559 0.00000 0.00000 0.00000 0.00000 2.12560 A36 1.70769 0.00001 0.00000 0.00040 0.00040 1.70808 A37 1.86997 0.00000 0.00000 0.00000 0.00000 1.86997 A38 1.56690 -0.00001 0.00000 -0.00021 -0.00021 1.56669 A39 1.87616 0.00000 0.00000 0.00001 0.00001 1.87618 A40 2.09475 0.00000 0.00000 -0.00003 -0.00003 2.09472 A41 2.21089 0.00000 0.00000 -0.00005 -0.00005 2.21084 A42 1.86997 0.00000 0.00000 0.00000 0.00000 1.86997 A43 1.70769 0.00001 0.00000 0.00040 0.00040 1.70809 A44 1.56690 -0.00001 0.00000 -0.00021 -0.00021 1.56669 A45 1.87616 0.00000 0.00000 0.00001 0.00001 1.87618 A46 2.21089 0.00000 0.00000 -0.00005 -0.00005 2.21084 A47 2.09475 0.00000 0.00000 -0.00003 -0.00003 2.09472 A48 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A49 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A50 2.12559 0.00000 0.00000 0.00000 0.00000 2.12560 A51 1.80116 0.00001 0.00000 0.00031 0.00031 1.80147 A52 1.80116 0.00001 0.00000 0.00031 0.00031 1.80146 A53 1.90734 0.00000 0.00000 0.00002 0.00002 1.90736 D1 0.61771 0.00000 0.00000 0.00000 0.00000 0.61771 D2 -2.96664 0.00000 0.00000 0.00003 0.00003 -2.96661 D3 -1.13145 0.00000 0.00000 0.00005 0.00005 -1.13140 D4 -2.77755 0.00000 0.00000 0.00004 0.00004 -2.77752 D5 -0.07872 0.00000 0.00000 0.00007 0.00007 -0.07865 D6 1.75647 0.00000 0.00000 0.00009 0.00009 1.75656 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.88874 0.00000 0.00000 0.00004 0.00004 2.88878 D9 -2.88874 0.00000 0.00000 -0.00004 -0.00004 -2.88878 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.58473 0.00000 0.00000 0.00000 0.00000 -0.58473 D12 1.51340 0.00000 0.00000 -0.00004 -0.00004 1.51336 D13 -2.76949 0.00000 0.00000 -0.00001 -0.00001 -2.76950 D14 2.98953 0.00000 0.00000 -0.00003 -0.00003 2.98950 D15 -1.19553 0.00000 0.00000 -0.00007 -0.00007 -1.19560 D16 0.80478 0.00000 0.00000 -0.00004 -0.00004 0.80473 D17 1.21080 0.00000 0.00000 0.00004 0.00004 1.21084 D18 -2.97426 0.00000 0.00000 0.00000 0.00000 -2.97426 D19 -0.97396 0.00000 0.00000 0.00003 0.00003 -0.97393 D20 -0.95598 -0.00001 0.00000 -0.00021 -0.00021 -0.95619 D21 0.98317 0.00000 0.00000 -0.00004 -0.00004 0.98313 D22 -3.05557 0.00000 0.00000 -0.00018 -0.00018 -3.05575 D23 -3.06597 -0.00001 0.00000 -0.00021 -0.00021 -3.06618 D24 -1.12682 0.00000 0.00000 -0.00004 -0.00004 -1.12687 D25 1.11762 0.00000 0.00000 -0.00018 -0.00018 1.11744 D26 1.16160 -0.00001 0.00000 -0.00019 -0.00019 1.16141 D27 3.10074 0.00000 0.00000 -0.00002 -0.00002 3.10072 D28 -0.93800 0.00000 0.00000 -0.00016 -0.00016 -0.93816 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.07481 0.00000 0.00000 -0.00003 -0.00003 2.07478 D31 -2.17844 0.00000 0.00000 0.00000 0.00000 -2.17845 D32 -2.07480 0.00000 0.00000 0.00004 0.00004 -2.07476 D33 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D34 2.02994 0.00000 0.00000 0.00003 0.00003 2.02997 D35 2.17845 0.00000 0.00000 0.00001 0.00001 2.17846 D36 -2.02993 0.00000 0.00000 -0.00002 -0.00002 -2.02995 D37 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D38 0.62528 0.00000 0.00000 0.00003 0.00003 0.62530 D39 -1.57495 0.00000 0.00000 0.00003 0.00003 -1.57492 D40 2.63991 0.00000 0.00000 0.00003 0.00003 2.63994 D41 0.58472 0.00000 0.00000 -0.00001 -0.00001 0.58472 D42 -2.98954 0.00000 0.00000 0.00003 0.00003 -2.98951 D43 -1.21081 0.00000 0.00000 -0.00004 -0.00004 -1.21085 D44 -1.51340 0.00000 0.00000 0.00003 0.00003 -1.51337 D45 1.19552 0.00000 0.00000 0.00006 0.00006 1.19559 D46 2.97425 0.00000 0.00000 0.00000 0.00000 2.97425 D47 2.76948 0.00000 0.00000 0.00000 0.00000 2.76948 D48 -0.80478 0.00000 0.00000 0.00003 0.00003 -0.80475 D49 0.97395 0.00000 0.00000 -0.00003 -0.00003 0.97392 D50 1.57495 0.00000 0.00000 -0.00002 -0.00002 1.57493 D51 -0.62527 0.00000 0.00000 -0.00002 -0.00002 -0.62529 D52 -2.63990 0.00000 0.00000 -0.00003 -0.00003 -2.63993 D53 -0.61771 0.00000 0.00000 0.00000 0.00000 -0.61771 D54 2.77756 0.00000 0.00000 -0.00004 -0.00004 2.77752 D55 2.96664 0.00000 0.00000 -0.00003 -0.00003 2.96661 D56 0.07872 0.00000 0.00000 -0.00007 -0.00007 0.07865 D57 1.13145 0.00000 0.00000 -0.00006 -0.00006 1.13140 D58 -1.75647 0.00000 0.00000 -0.00009 -0.00009 -1.75656 D59 1.12682 0.00000 0.00000 0.00004 0.00004 1.12686 D60 3.06597 0.00001 0.00000 0.00020 0.00020 3.06617 D61 -1.11762 0.00000 0.00000 0.00018 0.00018 -1.11745 D62 -0.98317 0.00000 0.00000 0.00004 0.00004 -0.98314 D63 0.95597 0.00001 0.00000 0.00020 0.00020 0.95618 D64 3.05557 0.00000 0.00000 0.00017 0.00017 3.05575 D65 -3.10075 0.00000 0.00000 0.00002 0.00002 -3.10073 D66 -1.16160 0.00001 0.00000 0.00018 0.00018 -1.16141 D67 0.93800 0.00000 0.00000 0.00016 0.00016 0.93815 D68 -0.32057 0.00000 0.00000 -0.00002 -0.00002 -0.32059 D69 0.32056 0.00000 0.00000 0.00001 0.00001 0.32058 D70 -1.29560 0.00000 0.00000 0.00019 0.00019 -1.29541 D71 3.05348 0.00000 0.00000 0.00003 0.00003 3.05351 D72 0.35032 0.00000 0.00000 0.00017 0.00017 0.35049 D73 1.83723 0.00001 0.00000 0.00031 0.00031 1.83754 D74 -0.09687 0.00000 0.00000 0.00015 0.00015 -0.09672 D75 -2.80003 0.00001 0.00000 0.00029 0.00029 -2.79974 D76 0.16008 -0.00001 0.00000 -0.00024 -0.00024 0.15984 D77 -2.98931 0.00000 0.00000 -0.00014 -0.00014 -2.98945 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -1.82034 -0.00001 0.00000 -0.00045 -0.00045 -1.82079 D80 1.79733 -0.00001 0.00000 -0.00030 -0.00030 1.79703 D81 1.82034 0.00001 0.00000 0.00045 0.00045 1.82079 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.66551 0.00000 0.00000 0.00015 0.00015 -2.66536 D84 -1.79733 0.00001 0.00000 0.00030 0.00030 -1.79703 D85 2.66551 0.00000 0.00000 -0.00015 -0.00015 2.66537 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.64263 0.00000 0.00000 -0.00003 -0.00003 -0.64266 D88 -2.36941 -0.00001 0.00000 -0.00037 -0.00037 -2.36978 D89 1.30135 -0.00001 0.00000 -0.00021 -0.00021 1.30114 D90 1.29560 0.00000 0.00000 -0.00019 -0.00019 1.29541 D91 -1.83724 -0.00001 0.00000 -0.00031 -0.00031 -1.83754 D92 -3.05348 0.00000 0.00000 -0.00003 -0.00003 -3.05351 D93 0.09687 0.00000 0.00000 -0.00015 -0.00015 0.09672 D94 -0.35032 0.00000 0.00000 -0.00017 -0.00017 -0.35050 D95 2.80003 -0.00001 0.00000 -0.00029 -0.00029 2.79973 D96 0.64263 0.00000 0.00000 0.00004 0.00004 0.64267 D97 -1.30135 0.00000 0.00000 0.00022 0.00022 -1.30113 D98 2.36942 0.00001 0.00000 0.00037 0.00037 2.36979 D99 -0.16008 0.00001 0.00000 0.00024 0.00024 -0.15984 D100 2.98931 0.00000 0.00000 0.00014 0.00014 2.98945 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001221 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-4.257126D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,16) 2.2685 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5582 -DE/DX = 0.0 ! ! R8 R(3,9) 1.098 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0951 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,10) 1.098 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0951 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3913 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0875 -DE/DX = 0.0 ! ! R15 R(5,17) 2.2685 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0867 -DE/DX = 0.0 ! ! R17 R(13,20) 2.3486 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3486 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4795 -DE/DX = 0.0 ! ! R20 R(15,21) 1.2017 -DE/DX = 0.0 ! ! R21 R(15,23) 1.4 -DE/DX = 0.0 ! ! R22 R(16,17) 1.394 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0817 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4795 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0817 -DE/DX = 0.0 ! ! R26 R(18,22) 1.2017 -DE/DX = 0.0 ! ! R27 R(18,23) 1.4 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5087 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0935 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7784 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6019 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.9662 -DE/DX = 0.0 ! ! A6 A(1,2,16) 98.9754 -DE/DX = 0.0 ! ! A7 A(3,2,8) 116.6239 -DE/DX = 0.0 ! ! A8 A(3,2,16) 94.319 -DE/DX = 0.0 ! ! A9 A(8,2,16) 98.643 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.7736 -DE/DX = 0.0 ! ! A11 A(2,3,9) 106.9946 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.5368 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.3049 -DE/DX = 0.0 ! ! A14 A(4,3,14) 111.2012 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.6877 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.7736 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.3049 -DE/DX = 0.0 ! ! A18 A(3,4,13) 111.2012 -DE/DX = 0.0 ! ! A19 A(5,4,10) 106.9946 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.5368 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.6877 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.6019 -DE/DX = 0.0 ! ! A23 A(4,5,11) 116.6239 -DE/DX = 0.0 ! ! A24 A(4,5,17) 94.319 -DE/DX = 0.0 ! ! A25 A(6,5,11) 118.9662 -DE/DX = 0.0 ! ! A26 A(6,5,17) 98.9754 -DE/DX = 0.0 ! ! A27 A(11,5,17) 98.643 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5087 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.7784 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.0934 -DE/DX = 0.0 ! ! A31 A(4,13,20) 100.7866 -DE/DX = 0.0 ! ! A32 A(3,14,19) 100.7865 -DE/DX = 0.0 ! ! A33 A(16,15,21) 130.7729 -DE/DX = 0.0 ! ! A34 A(16,15,23) 107.4378 -DE/DX = 0.0 ! ! A35 A(21,15,23) 121.7874 -DE/DX = 0.0 ! ! A36 A(2,16,15) 97.8433 -DE/DX = 0.0 ! ! A37 A(2,16,17) 107.1414 -DE/DX = 0.0 ! ! A38 A(2,16,19) 89.7768 -DE/DX = 0.0 ! ! A39 A(15,16,17) 107.4963 -DE/DX = 0.0 ! ! A40 A(15,16,19) 120.0202 -DE/DX = 0.0 ! ! A41 A(17,16,19) 126.6747 -DE/DX = 0.0 ! ! A42 A(5,17,16) 107.1413 -DE/DX = 0.0 ! ! A43 A(5,17,18) 97.8434 -DE/DX = 0.0 ! ! A44 A(5,17,20) 89.7768 -DE/DX = 0.0 ! ! A45 A(16,17,18) 107.4963 -DE/DX = 0.0 ! ! A46 A(16,17,20) 126.6747 -DE/DX = 0.0 ! ! A47 A(18,17,20) 120.0202 -DE/DX = 0.0 ! ! A48 A(17,18,22) 130.7729 -DE/DX = 0.0 ! ! A49 A(17,18,23) 107.4378 -DE/DX = 0.0 ! ! A50 A(22,18,23) 121.7874 -DE/DX = 0.0 ! ! A51 A(14,19,16) 103.1988 -DE/DX = 0.0 ! ! A52 A(13,20,17) 103.1987 -DE/DX = 0.0 ! ! A53 A(15,23,18) 109.2826 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 35.3921 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.976 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -64.8275 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -159.1421 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -4.5102 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 100.6383 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.5128 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.5127 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.5025 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 86.7112 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -158.68 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 171.2877 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -68.4986 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 46.1102 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 69.3739 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -170.4124 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -55.8036 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -54.7735 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 56.3315 -DE/DX = 0.0 ! ! D22 D(1,2,16,19) -175.0715 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -175.6672 -DE/DX = 0.0 ! ! D24 D(3,2,16,17) -64.5622 -DE/DX = 0.0 ! ! D25 D(3,2,16,19) 64.0348 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 66.5546 -DE/DX = 0.0 ! ! D27 D(8,2,16,17) 177.6596 -DE/DX = 0.0 ! ! D28 D(8,2,16,19) -53.7435 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0002 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 118.8777 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.8154 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -118.8773 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0002 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 116.3071 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.8158 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -116.3067 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0002 -DE/DX = 0.0 ! ! D38 D(2,3,14,19) 35.8257 -DE/DX = 0.0 ! ! D39 D(4,3,14,19) -90.2379 -DE/DX = 0.0 ! ! D40 D(9,3,14,19) 151.2556 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 33.5023 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) -171.2879 -DE/DX = 0.0 ! ! D43 D(3,4,5,17) -69.3741 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -86.7115 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 68.4984 -DE/DX = 0.0 ! ! D46 D(10,4,5,17) 170.4121 -DE/DX = 0.0 ! ! D47 D(13,4,5,6) 158.6797 -DE/DX = 0.0 ! ! D48 D(13,4,5,11) -46.1105 -DE/DX = 0.0 ! ! D49 D(13,4,5,17) 55.8033 -DE/DX = 0.0 ! ! D50 D(3,4,13,20) 90.2382 -DE/DX = 0.0 ! ! D51 D(5,4,13,20) -35.8254 -DE/DX = 0.0 ! ! D52 D(10,4,13,20) -151.2553 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -35.392 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 159.1422 -DE/DX = 0.0 ! ! D55 D(11,5,6,1) 169.9761 -DE/DX = 0.0 ! ! D56 D(11,5,6,12) 4.5103 -DE/DX = 0.0 ! ! D57 D(17,5,6,1) 64.8275 -DE/DX = 0.0 ! ! D58 D(17,5,6,12) -100.6383 -DE/DX = 0.0 ! ! D59 D(4,5,17,16) 64.562 -DE/DX = 0.0 ! ! D60 D(4,5,17,18) 175.6671 -DE/DX = 0.0 ! ! D61 D(4,5,17,20) -64.035 -DE/DX = 0.0 ! ! D62 D(6,5,17,16) -56.3317 -DE/DX = 0.0 ! ! D63 D(6,5,17,18) 54.7733 -DE/DX = 0.0 ! ! D64 D(6,5,17,20) 175.0713 -DE/DX = 0.0 ! ! D65 D(11,5,17,16) -177.6597 -DE/DX = 0.0 ! ! D66 D(11,5,17,18) -66.5547 -DE/DX = 0.0 ! ! D67 D(11,5,17,20) 53.7433 -DE/DX = 0.0 ! ! D68 D(4,13,20,17) -18.3674 -DE/DX = 0.0 ! ! D69 D(3,14,19,16) 18.3669 -DE/DX = 0.0 ! ! D70 D(21,15,16,2) -74.2325 -DE/DX = 0.0 ! ! D71 D(21,15,16,17) 174.9514 -DE/DX = 0.0 ! ! D72 D(21,15,16,19) 20.0719 -DE/DX = 0.0 ! ! D73 D(23,15,16,2) 105.2658 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) -5.5502 -DE/DX = 0.0 ! ! D75 D(23,15,16,19) -160.4298 -DE/DX = 0.0 ! ! D76 D(16,15,23,18) 9.1721 -DE/DX = 0.0 ! ! D77 D(21,15,23,18) -171.2749 -DE/DX = 0.0 ! ! D78 D(2,16,17,5) 0.0001 -DE/DX = 0.0 ! ! D79 D(2,16,17,18) -104.2977 -DE/DX = 0.0 ! ! D80 D(2,16,17,20) 102.9797 -DE/DX = 0.0 ! ! D81 D(15,16,17,5) 104.2978 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D83 D(15,16,17,20) -152.7226 -DE/DX = 0.0 ! ! D84 D(19,16,17,5) -102.9795 -DE/DX = 0.0 ! ! D85 D(19,16,17,18) 152.7227 -DE/DX = 0.0 ! ! D86 D(19,16,17,20) 0.0001 -DE/DX = 0.0 ! ! D87 D(2,16,19,14) -36.8197 -DE/DX = 0.0 ! ! D88 D(15,16,19,14) -135.7573 -DE/DX = 0.0 ! ! D89 D(17,16,19,14) 74.5619 -DE/DX = 0.0 ! ! D90 D(5,17,18,22) 74.2325 -DE/DX = 0.0 ! ! D91 D(5,17,18,23) -105.2659 -DE/DX = 0.0 ! ! D92 D(16,17,18,22) -174.9515 -DE/DX = 0.0 ! ! D93 D(16,17,18,23) 5.5502 -DE/DX = 0.0 ! ! D94 D(20,17,18,22) -20.072 -DE/DX = 0.0 ! ! D95 D(20,17,18,23) 160.4297 -DE/DX = 0.0 ! ! D96 D(5,17,20,13) 36.82 -DE/DX = 0.0 ! ! D97 D(16,17,20,13) -74.5616 -DE/DX = 0.0 ! ! D98 D(18,17,20,13) 135.7576 -DE/DX = 0.0 ! ! D99 D(17,18,23,15) -9.1721 -DE/DX = 0.0 ! ! D100 D(22,18,23,15) 171.2749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869706 -0.701566 1.478435 2 6 0 1.282114 -1.365593 0.327523 3 6 0 2.395099 -0.779118 -0.516724 4 6 0 2.395105 0.779104 -0.516709 5 6 0 1.282126 1.365570 0.327553 6 6 0 0.869713 0.701520 1.478451 7 1 0 0.339529 -1.241271 2.258510 8 1 0 1.131473 -2.440297 0.256945 9 1 0 3.342237 -1.142129 -0.096215 10 1 0 3.342246 1.142101 -0.096196 11 1 0 1.131494 2.440276 0.256998 12 1 0 0.339540 1.241213 2.258537 13 1 0 2.352943 1.175162 -1.536847 14 1 0 2.352939 -1.175157 -1.536869 15 6 0 -1.520191 -1.141793 -0.262206 16 6 0 -0.368551 -0.696987 -1.077532 17 6 0 -0.368546 0.697010 -1.077515 18 6 0 -1.520183 1.141804 -0.262177 19 1 0 0.031032 -1.343036 -1.847589 20 1 0 0.031039 1.343075 -1.847556 21 8 0 -1.954926 -2.242354 -0.052567 22 8 0 -1.954910 2.242362 -0.052511 23 8 0 -2.098330 0.000000 0.305405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391263 0.000000 3 C 2.512668 1.515072 0.000000 4 C 2.915446 2.559532 1.558222 0.000000 5 C 2.401597 2.731164 2.559532 1.515072 0.000000 6 C 1.403086 2.401597 2.915445 2.512669 1.391263 7 H 1.086685 2.152355 3.484376 4.001143 3.378269 8 H 2.140969 1.087502 2.225945 3.543987 3.809502 9 H 2.964292 2.115088 1.098032 2.182891 3.272949 10 H 3.462950 3.272951 2.182891 1.098032 2.115088 11 H 3.381067 3.809502 3.543987 2.225945 1.087502 12 H 2.159635 3.378269 4.001142 3.484377 2.152355 13 H 3.848899 3.328361 2.204912 1.095135 2.158447 14 H 3.393572 2.158446 1.095135 2.204913 3.328364 15 C 2.989187 2.872417 3.940280 4.368542 3.806266 16 C 2.840118 2.268460 2.821172 3.182948 2.992179 17 C 3.165780 2.992180 3.182951 2.821171 2.268459 18 C 3.484152 3.806266 4.368543 3.940281 2.872418 19 H 3.489598 2.509348 2.770924 3.444352 3.692293 20 H 3.993262 3.692296 3.444358 2.770924 2.509347 21 O 3.563221 3.375146 4.612941 5.316710 4.862110 22 O 4.357633 4.862108 5.316712 4.612942 3.375146 23 O 3.267635 3.645921 4.633987 4.633987 3.645923 6 7 8 9 10 6 C 0.000000 7 H 2.159635 0.000000 8 H 3.381067 2.463961 0.000000 9 H 3.462946 3.817173 2.587941 0.000000 10 H 2.964295 4.499045 4.224428 2.284230 0.000000 11 H 2.140969 4.264627 4.880573 4.224426 2.587940 12 H 1.086685 2.482483 4.264627 4.499040 3.817176 13 H 3.393572 4.929271 4.216779 2.902406 1.747938 14 H 3.848900 4.296870 2.512036 1.747938 2.902404 15 C 3.484154 3.134080 2.997824 4.865260 5.374665 16 C 3.165780 3.453519 2.658952 3.864075 4.256204 17 C 2.840117 3.922672 3.724719 4.256206 3.864074 18 C 2.989186 3.935916 4.486893 5.374664 4.865261 19 H 3.993261 4.118928 2.616106 3.751234 4.495266 20 H 3.489597 4.861459 4.466966 4.495272 3.751232 21 O 4.357636 3.407017 3.108189 5.410391 6.286212 22 O 3.563219 4.768749 5.616834 6.286212 5.410392 23 O 3.267636 3.361328 4.048337 5.573646 5.573648 11 12 13 14 15 11 H 0.000000 12 H 2.463960 0.000000 13 H 2.512038 4.296870 0.000000 14 H 4.216782 4.929272 2.350319 0.000000 15 C 4.486895 3.935919 4.689793 4.077623 0.000000 16 C 3.724718 3.922673 3.335033 2.801097 1.479487 17 C 2.658951 3.453517 2.801093 3.335041 2.317803 18 C 2.997826 3.134079 4.077622 4.689799 2.283597 19 H 4.466963 4.861460 3.439354 2.348613 2.227157 20 H 2.616104 4.118926 2.348611 3.439366 3.330799 21 O 5.616836 4.768754 5.695634 4.679718 1.201739 22 O 3.108192 3.407014 4.679719 5.695641 3.418401 23 O 4.048340 3.361331 4.958703 4.958706 1.400043 16 17 18 19 20 16 C 0.000000 17 C 1.393997 0.000000 18 C 2.317803 1.479488 0.000000 19 H 1.081681 2.216859 3.330800 0.000000 20 H 2.216859 1.081681 2.227157 2.686112 0.000000 21 O 2.440348 3.493849 3.418401 2.823987 4.474522 22 O 3.493849 2.440348 1.201739 4.474523 2.823987 23 O 2.321733 2.321733 1.400043 3.312599 3.312599 21 22 23 21 O 0.000000 22 O 4.484716 0.000000 23 O 2.275272 2.275272 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 0.933131 -0.701541 1.460843 2 6 0 1.310578 -1.365581 0.298003 3 6 0 2.397544 -0.779112 -0.579495 4 6 0 2.397543 0.779110 -0.579499 5 6 0 1.310579 1.365582 0.297999 6 6 0 0.933132 0.701545 1.460841 7 1 0 0.426768 -1.241238 2.256586 8 1 0 1.157878 -2.440286 0.232021 9 1 0 3.356956 -1.142114 -0.187791 10 1 0 3.356956 1.142115 -0.187801 11 1 0 1.157880 2.440287 0.232015 12 1 0 0.426770 1.241245 2.256583 13 1 0 2.324576 1.175156 -1.597902 14 1 0 2.324581 -1.175164 -1.597896 15 6 0 -1.508267 -1.141799 -0.206788 16 6 0 -0.381790 -0.696998 -1.056543 17 6 0 -0.381790 0.696999 -1.056543 18 6 0 -1.508267 1.141798 -0.206787 19 1 0 -0.005654 -1.343055 -1.838315 20 1 0 -0.005657 1.343056 -1.838315 21 8 0 -1.936465 -2.242359 0.015905 22 8 0 -1.936466 2.242358 0.015906 23 8 0 -2.068997 -0.000001 0.378019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240484 0.8479381 0.6468290 ********************************************************************** 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 -10.23148 -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 -0.61480 -0.57388 Alpha occ. eigenvalues -- -0.53479 -0.50384 -0.49401 -0.48969 -0.47057 Alpha occ. eigenvalues -- -0.46068 -0.44483 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36454 Alpha occ. eigenvalues -- -0.35777 -0.34490 -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 0.10260 0.10576 0.12021 0.13759 Alpha virt. eigenvalues -- 0.14170 0.15261 0.16666 0.17506 0.17707 Alpha virt. eigenvalues -- 0.19838 0.21245 0.22063 0.22442 0.25424 Alpha virt. eigenvalues -- 0.27489 0.27657 0.30575 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44298 0.45571 0.46120 Alpha virt. eigenvalues -- 0.48477 0.49905 0.52374 0.54085 0.54212 Alpha virt. eigenvalues -- 0.55881 0.56258 0.57120 0.59322 0.61787 Alpha virt. eigenvalues -- 0.62008 0.63280 0.64373 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70068 0.71689 0.72984 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78679 0.81831 0.82097 0.82291 Alpha virt. eigenvalues -- 0.82950 0.83574 0.84458 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86569 0.87611 0.89302 0.90769 0.92059 Alpha virt. eigenvalues -- 0.94364 0.94388 0.97265 0.99767 1.03101 Alpha virt. eigenvalues -- 1.04348 1.04433 1.07570 1.07801 1.08167 Alpha virt. eigenvalues -- 1.14977 1.15946 1.18249 1.19679 1.23771 Alpha virt. eigenvalues -- 1.24270 1.31783 1.35112 1.35621 1.37408 Alpha virt. eigenvalues -- 1.38486 1.40376 1.43687 1.45293 1.48598 Alpha virt. eigenvalues -- 1.50207 1.51637 1.52390 1.61583 1.63361 Alpha virt. eigenvalues -- 1.69149 1.71407 1.72027 1.73007 1.76311 Alpha virt. eigenvalues -- 1.77758 1.77919 1.79650 1.80456 1.82037 Alpha virt. eigenvalues -- 1.82444 1.84885 1.85996 1.86523 1.89840 Alpha virt. eigenvalues -- 1.92879 1.95323 1.96031 1.98626 2.01082 Alpha virt. eigenvalues -- 2.04058 2.05347 2.07179 2.08680 2.08812 Alpha virt. eigenvalues -- 2.13533 2.14458 2.22482 2.22564 2.25999 Alpha virt. eigenvalues -- 2.26707 2.29476 2.29544 2.31463 2.37113 Alpha virt. eigenvalues -- 2.37560 2.38758 2.41451 2.42270 2.46729 Alpha virt. eigenvalues -- 2.52128 2.57990 2.58155 2.62357 2.64349 Alpha virt. eigenvalues -- 2.65795 2.67081 2.67366 2.69222 2.69767 Alpha virt. eigenvalues -- 2.72645 2.81360 2.83420 2.89749 2.92084 Alpha virt. eigenvalues -- 2.99343 3.03263 3.08484 3.14577 3.23702 Alpha virt. eigenvalues -- 4.03908 4.09594 4.10942 4.17763 4.30234 Alpha virt. eigenvalues -- 4.34194 4.40756 4.41736 4.50934 4.54869 Alpha virt. eigenvalues -- 4.55470 4.74088 4.93962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896071 0.546448 -0.031221 -0.028367 -0.042805 0.512253 2 C 0.546448 4.989202 0.372812 -0.031954 -0.021645 -0.042805 3 C -0.031221 0.372812 5.061495 0.327556 -0.031954 -0.028367 4 C -0.028367 -0.031954 0.327556 5.061495 0.372812 -0.031221 5 C -0.042805 -0.021645 -0.031954 0.372812 4.989202 0.546448 6 C 0.512253 -0.042805 -0.028367 -0.031221 0.546448 4.896071 7 H 0.372197 -0.047012 0.005056 -0.000087 0.005500 -0.045384 8 H -0.038226 0.364722 -0.045638 0.004711 0.000227 0.006671 9 H -0.005807 -0.035597 0.375134 -0.032127 0.001682 0.001667 10 H 0.001667 0.001682 -0.032127 0.375134 -0.035597 -0.005807 11 H 0.006671 0.000227 0.004711 -0.045638 0.364722 -0.038226 12 H -0.045384 0.005500 -0.000087 0.005056 -0.047012 0.372197 13 H 0.000743 0.001400 -0.029469 0.364447 -0.033828 0.003594 14 H 0.003594 -0.033828 0.364447 -0.029469 0.001400 0.000743 15 C -0.002580 -0.005504 0.000741 0.000133 0.000235 -0.000916 16 C -0.003740 0.100664 -0.012743 -0.010352 -0.018695 -0.030026 17 C -0.030026 -0.018695 -0.010352 -0.012743 0.100664 -0.003740 18 C -0.000916 0.000235 0.000133 0.000741 -0.005504 -0.002580 19 H 0.000293 -0.009865 -0.003134 -0.000387 0.000941 0.000617 20 H 0.000617 0.000941 -0.000387 -0.003134 -0.009865 0.000293 21 O -0.002284 -0.002601 0.000089 0.000000 0.000023 0.000145 22 O 0.000145 0.000023 0.000000 0.000089 -0.002601 -0.002284 23 O 0.003602 -0.002035 -0.000007 -0.000007 -0.002035 0.003602 7 8 9 10 11 12 1 C 0.372197 -0.038226 -0.005807 0.001667 0.006671 -0.045384 2 C -0.047012 0.364722 -0.035597 0.001682 0.000227 0.005500 3 C 0.005056 -0.045638 0.375134 -0.032127 0.004711 -0.000087 4 C -0.000087 0.004711 -0.032127 0.375134 -0.045638 0.005056 5 C 0.005500 0.000227 0.001682 -0.035597 0.364722 -0.047012 6 C -0.045384 0.006671 0.001667 -0.005807 -0.038226 0.372197 7 H 0.557608 -0.006574 -0.000088 -0.000002 -0.000121 -0.006168 8 H -0.006574 0.559460 -0.000719 -0.000094 -0.000004 -0.000121 9 H -0.000088 -0.000719 0.570721 -0.011444 -0.000094 -0.000002 10 H -0.000002 -0.000094 -0.011444 0.570721 -0.000719 -0.000088 11 H -0.000121 -0.000004 -0.000094 -0.000719 0.559460 -0.006574 12 H -0.006168 -0.000121 -0.000002 -0.000088 -0.006574 0.557608 13 H 0.000012 -0.000143 0.004233 -0.037929 -0.001300 -0.000151 14 H -0.000151 -0.001300 -0.037929 0.004233 -0.000143 0.000012 15 C 0.001555 -0.000207 -0.000028 0.000002 -0.000021 -0.000066 16 C 0.000664 -0.013640 0.002100 0.000187 0.001416 -0.000077 17 C -0.000077 0.001416 0.000187 0.002100 -0.013640 0.000664 18 C -0.000066 -0.000021 0.000002 -0.000028 -0.000207 0.001555 19 H -0.000073 -0.000242 0.000061 0.000014 -0.000042 0.000007 20 H 0.000007 -0.000042 0.000014 0.000061 -0.000242 -0.000073 21 O 0.000302 0.002780 -0.000001 0.000000 0.000000 0.000002 22 O 0.000002 0.000000 0.000000 -0.000001 0.002780 0.000302 23 O -0.000307 0.000071 0.000000 0.000000 0.000071 -0.000307 13 14 15 16 17 18 1 C 0.000743 0.003594 -0.002580 -0.003740 -0.030026 -0.000916 2 C 0.001400 -0.033828 -0.005504 0.100664 -0.018695 0.000235 3 C -0.029469 0.364447 0.000741 -0.012743 -0.010352 0.000133 4 C 0.364447 -0.029469 0.000133 -0.010352 -0.012743 0.000741 5 C -0.033828 0.001400 0.000235 -0.018695 0.100664 -0.005504 6 C 0.003594 0.000743 -0.000916 -0.030026 -0.003740 -0.002580 7 H 0.000012 -0.000151 0.001555 0.000664 -0.000077 -0.000066 8 H -0.000143 -0.001300 -0.000207 -0.013640 0.001416 -0.000021 9 H 0.004233 -0.037929 -0.000028 0.002100 0.000187 0.000002 10 H -0.037929 0.004233 0.000002 0.000187 0.002100 -0.000028 11 H -0.001300 -0.000143 -0.000021 0.001416 -0.013640 -0.000207 12 H -0.000151 0.000012 -0.000066 -0.000077 0.000664 0.001555 13 H 0.587033 -0.009550 -0.000019 0.001200 -0.005202 0.000255 14 H -0.009550 0.587032 0.000255 -0.005201 0.001200 -0.000019 15 C -0.000019 0.000255 4.305819 0.325399 -0.030436 -0.025526 16 C 0.001200 -0.005201 0.325399 5.397093 0.368453 -0.030436 17 C -0.005202 0.001200 -0.030436 0.368453 5.397093 0.325398 18 C 0.000255 -0.000019 -0.025526 -0.030436 0.325398 4.305819 19 H -0.000242 0.004548 -0.026622 0.356132 -0.030381 0.003712 20 H 0.004548 -0.000242 0.003712 -0.030381 0.356132 -0.026622 21 O 0.000000 0.000004 0.610127 -0.074191 0.003664 0.000059 22 O 0.000004 0.000000 0.000059 0.003664 -0.074191 0.610127 23 O 0.000000 0.000000 0.215491 -0.099411 -0.099411 0.215491 19 20 21 22 23 1 C 0.000293 0.000617 -0.002284 0.000145 0.003602 2 C -0.009865 0.000941 -0.002601 0.000023 -0.002035 3 C -0.003134 -0.000387 0.000089 0.000000 -0.000007 4 C -0.000387 -0.003134 0.000000 0.000089 -0.000007 5 C 0.000941 -0.009865 0.000023 -0.002601 -0.002035 6 C 0.000617 0.000293 0.000145 -0.002284 0.003602 7 H -0.000073 0.000007 0.000302 0.000002 -0.000307 8 H -0.000242 -0.000042 0.002780 0.000000 0.000071 9 H 0.000061 0.000014 -0.000001 0.000000 0.000000 10 H 0.000014 0.000061 0.000000 -0.000001 0.000000 11 H -0.000042 -0.000242 0.000000 0.002780 0.000071 12 H 0.000007 -0.000073 0.000002 0.000302 -0.000307 13 H -0.000242 0.004548 0.000000 0.000004 0.000000 14 H 0.004548 -0.000242 0.000004 0.000000 0.000000 15 C -0.026622 0.003712 0.610127 0.000059 0.215491 16 C 0.356132 -0.030381 -0.074191 0.003664 -0.099411 17 C -0.030381 0.356132 0.003664 -0.074191 -0.099411 18 C 0.003712 -0.026622 0.000059 0.610127 0.215491 19 H 0.527668 -0.002600 0.000418 -0.000034 0.002655 20 H -0.002600 0.527667 -0.000034 0.000418 0.002655 21 O 0.000418 -0.000034 7.984669 -0.000027 -0.065071 22 O -0.000034 0.000418 -0.000027 7.984669 -0.065071 23 O 0.002655 0.002655 -0.065071 -0.065071 8.360782 Mulliken charges: 1 1 C -0.112944 2 C -0.132314 3 C -0.286688 4 C -0.286688 5 C -0.132314 6 C -0.112944 7 H 0.163208 8 H 0.166913 9 H 0.168035 10 H 0.168035 11 H 0.166913 12 H 0.163208 13 H 0.150363 14 H 0.150363 15 C 0.628396 16 C -0.228077 17 C -0.228077 18 C 0.628396 19 H 0.176557 20 H 0.176557 21 O -0.458071 22 O -0.458071 23 O -0.470757 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050264 2 C 0.034600 3 C 0.031711 4 C 0.031711 5 C 0.034600 6 C 0.050264 15 C 0.628396 16 C -0.051521 17 C -0.051521 18 C 0.628396 21 O -0.458071 22 O -0.458071 23 O -0.470757 Electronic spatial extent (au): = 1919.6616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9135 Y= 0.0000 Z= -1.5522 Tot= 6.1138 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1691 YY= -82.0846 ZZ= -69.1616 XY= 0.0000 XZ= 0.6973 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6973 YY= -4.6128 ZZ= 8.3102 XY= 0.0000 XZ= 0.6973 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7828 YYY= 0.0000 ZZZ= 1.7422 XYY= 27.6188 XXY= 0.0000 XXZ= -9.5721 XZZ= -7.9252 YZZ= 0.0000 YYZ= -1.0046 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3690 YYYY= -846.9459 ZZZZ= -371.7425 XXXY= 0.0000 XXXZ= 3.5725 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -14.3829 ZZZY= 0.0000 XXYY= -393.4050 XXZZ= -282.7390 YYZZ= -183.2083 XXYZ= 0.0000 YYXZ= -1.2280 ZZXY= 0.0000 N-N= 8.133992821420D+02 E-N=-3.054169761407D+03 KE= 6.071002108105D+02 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RB3LYP|6-31G(d)|C10H10O3|KK2311|03- Dec-2013|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||K K_endo_DFT_1_2A_REAL||0,1|C,0.8697064407,-0.7015656331,1.4784354958|C, 1.2821143379,-1.3655934804,0.3275233796|C,2.3950994071,-0.7791181351,- 0.51672427|C,2.3951045412,0.7791039087,-0.5167093364|C,1.2821255537,1. 3655701019,0.3275529696|C,0.8697125056,0.7015203822,1.478450768|H,0.33 95288664,-1.2412705488,2.2585095982|H,1.1314731111,-2.4402968384,0.256 9447266|H,3.3422369211,-1.1421289889,-0.0962147719|H,3.3422457976,1.14 21005448,-0.0961960338|H,1.131493756,2.440276383,0.2569984197|H,0.3395 398955,1.2412128706,2.2585368458|H,2.3529434872,1.1751622844,-1.536846 5267|H,2.3529390099,-1.1751570205,-1.5368691635|C,-1.5201906239,-1.141 7934703,-0.2622058436|C,-0.3685506904,-0.696987227,-1.0775315171|C,-0. 368546161,0.6970097836,-1.0775145066|C,-1.5201828327,1.1418037136,-0.2 621773681|H,0.0310319416,-1.3430363206,-1.8475887626|H,0.0310394582,1. 3430753915,-1.8475563193|O,-1.9549260403,-2.2423540712,-0.0525670374|O ,-1.9549102053,2.2423622373,-0.0525109341|O,-2.0983304773,0.0000001327 ,0.305405188||Version=EM64W-G09RevD.01|State=1-A|HF=-612.6833966|RMSD= 5.819e-009|RMSF=9.944e-006|Dipole=2.3439373,-0.0000011,-0.5401134|Quad rupole=-2.7720388,-3.4295264,6.2015652,-0.000007,0.2478354,-0.000124|P G=C01 [X(C10H10O3)]||@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 22 minutes 37.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 15:12:57 2013. 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\DFT\KK_REAL_DFT.chk" --------------------- KK_endo_DFT_1_2A_REAL --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8697064407,-0.7015656331,1.4784354958 C,0,1.2821143379,-1.3655934804,0.3275233796 C,0,2.3950994071,-0.7791181351,-0.51672427 C,0,2.3951045412,0.7791039087,-0.5167093364 C,0,1.2821255537,1.3655701019,0.3275529696 C,0,0.8697125056,0.7015203822,1.478450768 H,0,0.3395288664,-1.2412705488,2.2585095982 H,0,1.1314731111,-2.4402968384,0.2569447266 H,0,3.3422369211,-1.1421289889,-0.0962147719 H,0,3.3422457976,1.1421005448,-0.0961960338 H,0,1.131493756,2.440276383,0.2569984197 H,0,0.3395398955,1.2412128706,2.2585368458 H,0,2.3529434872,1.1751622844,-1.5368465267 H,0,2.3529390099,-1.1751570205,-1.5368691635 C,0,-1.5201906239,-1.1417934703,-0.2622058436 C,0,-0.3685506904,-0.696987227,-1.0775315171 C,0,-0.368546161,0.6970097836,-1.0775145066 C,0,-1.5201828327,1.1418037136,-0.2621773681 H,0,0.0310319416,-1.3430363206,-1.8475887626 H,0,0.0310394582,1.3430753915,-1.8475563193 O,0,-1.9549260403,-2.2423540712,-0.0525670374 O,0,-1.9549102053,2.2423622373,-0.0525109341 O,0,-2.0983304773,0.0000001327,0.305405188 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4031 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2685 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5582 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.098 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0951 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.098 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3913 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0875 calculate D2E/DX2 analytically ! ! R15 R(5,17) 2.2685 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(13,20) 2.3486 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.3486 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4795 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.2017 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.4 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.394 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0817 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4795 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0817 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.2017 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.4 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5087 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0935 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.7784 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6019 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.9662 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 98.9754 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.6239 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 94.319 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 98.643 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.7736 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 106.9946 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.5368 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.3049 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 111.2012 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.6877 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.7736 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.3049 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 111.2012 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 106.9946 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.5368 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 105.6877 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 119.6019 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 116.6239 calculate D2E/DX2 analytically ! ! A24 A(4,5,17) 94.319 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 118.9662 calculate D2E/DX2 analytically ! ! A26 A(6,5,17) 98.9754 calculate D2E/DX2 analytically ! ! A27 A(11,5,17) 98.643 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.5087 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.7784 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.0934 calculate D2E/DX2 analytically ! ! A31 A(4,13,20) 100.7866 calculate D2E/DX2 analytically ! ! A32 A(3,14,19) 100.7865 calculate D2E/DX2 analytically ! ! A33 A(16,15,21) 130.7729 calculate D2E/DX2 analytically ! ! A34 A(16,15,23) 107.4378 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 121.7874 calculate D2E/DX2 analytically ! ! A36 A(2,16,15) 97.8433 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 107.1414 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 89.7768 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 107.4963 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 120.0202 calculate D2E/DX2 analytically ! ! A41 A(17,16,19) 126.6747 calculate D2E/DX2 analytically ! ! A42 A(5,17,16) 107.1413 calculate D2E/DX2 analytically ! ! A43 A(5,17,18) 97.8434 calculate D2E/DX2 analytically ! ! A44 A(5,17,20) 89.7768 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 107.4963 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 126.6747 calculate D2E/DX2 analytically ! ! A47 A(18,17,20) 120.0202 calculate D2E/DX2 analytically ! ! A48 A(17,18,22) 130.7729 calculate D2E/DX2 analytically ! ! A49 A(17,18,23) 107.4378 calculate D2E/DX2 analytically ! ! A50 A(22,18,23) 121.7874 calculate D2E/DX2 analytically ! ! A51 A(14,19,16) 103.1988 calculate D2E/DX2 analytically ! ! A52 A(13,20,17) 103.1987 calculate D2E/DX2 analytically ! ! A53 A(15,23,18) 109.2826 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 35.3921 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.976 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -64.8275 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -159.1421 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -4.5102 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 100.6383 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 165.5128 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -165.5127 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.5025 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 86.7112 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -158.68 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 171.2877 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -68.4986 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 46.1102 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 69.3739 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -170.4124 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,14) -55.8036 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) -54.7735 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) 56.3315 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,19) -175.0715 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -175.6672 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,17) -64.5622 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,19) 64.0348 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,15) 66.5546 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,17) 177.6596 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,19) -53.7435 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0002 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 118.8777 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -124.8154 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -118.8773 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0002 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 116.3071 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 124.8158 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -116.3067 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) 0.0002 calculate D2E/DX2 analytically ! ! D38 D(2,3,14,19) 35.8257 calculate D2E/DX2 analytically ! ! D39 D(4,3,14,19) -90.2379 calculate D2E/DX2 analytically ! ! D40 D(9,3,14,19) 151.2556 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 33.5023 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) -171.2879 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,17) -69.3741 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -86.7115 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 68.4984 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,17) 170.4121 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,6) 158.6797 calculate D2E/DX2 analytically ! ! D48 D(13,4,5,11) -46.1105 calculate D2E/DX2 analytically ! ! D49 D(13,4,5,17) 55.8033 calculate D2E/DX2 analytically ! ! D50 D(3,4,13,20) 90.2382 calculate D2E/DX2 analytically ! ! D51 D(5,4,13,20) -35.8254 calculate D2E/DX2 analytically ! ! D52 D(10,4,13,20) -151.2553 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -35.392 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 159.1422 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,1) 169.9761 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,12) 4.5103 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,1) 64.8275 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,12) -100.6383 calculate D2E/DX2 analytically ! ! D59 D(4,5,17,16) 64.562 calculate D2E/DX2 analytically ! ! D60 D(4,5,17,18) 175.6671 calculate D2E/DX2 analytically ! ! D61 D(4,5,17,20) -64.035 calculate D2E/DX2 analytically ! ! D62 D(6,5,17,16) -56.3317 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,18) 54.7733 calculate D2E/DX2 analytically ! ! D64 D(6,5,17,20) 175.0713 calculate D2E/DX2 analytically ! ! D65 D(11,5,17,16) -177.6597 calculate D2E/DX2 analytically ! ! D66 D(11,5,17,18) -66.5547 calculate D2E/DX2 analytically ! ! D67 D(11,5,17,20) 53.7433 calculate D2E/DX2 analytically ! ! D68 D(4,13,20,17) -18.3674 calculate D2E/DX2 analytically ! ! D69 D(3,14,19,16) 18.3669 calculate D2E/DX2 analytically ! ! D70 D(21,15,16,2) -74.2325 calculate D2E/DX2 analytically ! ! D71 D(21,15,16,17) 174.9514 calculate D2E/DX2 analytically ! ! D72 D(21,15,16,19) 20.0719 calculate D2E/DX2 analytically ! ! D73 D(23,15,16,2) 105.2658 calculate D2E/DX2 analytically ! ! D74 D(23,15,16,17) -5.5502 calculate D2E/DX2 analytically ! ! D75 D(23,15,16,19) -160.4298 calculate D2E/DX2 analytically ! ! D76 D(16,15,23,18) 9.1721 calculate D2E/DX2 analytically ! ! D77 D(21,15,23,18) -171.2749 calculate D2E/DX2 analytically ! ! D78 D(2,16,17,5) 0.0001 calculate D2E/DX2 analytically ! ! D79 D(2,16,17,18) -104.2977 calculate D2E/DX2 analytically ! ! D80 D(2,16,17,20) 102.9797 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,5) 104.2978 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,20) -152.7226 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,5) -102.9795 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,18) 152.7227 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,20) 0.0001 calculate D2E/DX2 analytically ! ! D87 D(2,16,19,14) -36.8197 calculate D2E/DX2 analytically ! ! D88 D(15,16,19,14) -135.7573 calculate D2E/DX2 analytically ! ! D89 D(17,16,19,14) 74.5619 calculate D2E/DX2 analytically ! ! D90 D(5,17,18,22) 74.2325 calculate D2E/DX2 analytically ! ! D91 D(5,17,18,23) -105.2659 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,22) -174.9515 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,23) 5.5502 calculate D2E/DX2 analytically ! ! D94 D(20,17,18,22) -20.072 calculate D2E/DX2 analytically ! ! D95 D(20,17,18,23) 160.4297 calculate D2E/DX2 analytically ! ! D96 D(5,17,20,13) 36.82 calculate D2E/DX2 analytically ! ! D97 D(16,17,20,13) -74.5616 calculate D2E/DX2 analytically ! ! D98 D(18,17,20,13) 135.7576 calculate D2E/DX2 analytically ! ! D99 D(17,18,23,15) -9.1721 calculate D2E/DX2 analytically ! ! D100 D(22,18,23,15) 171.2749 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869706 -0.701566 1.478435 2 6 0 1.282114 -1.365593 0.327523 3 6 0 2.395099 -0.779118 -0.516724 4 6 0 2.395105 0.779104 -0.516709 5 6 0 1.282126 1.365570 0.327553 6 6 0 0.869713 0.701520 1.478451 7 1 0 0.339529 -1.241271 2.258510 8 1 0 1.131473 -2.440297 0.256945 9 1 0 3.342237 -1.142129 -0.096215 10 1 0 3.342246 1.142101 -0.096196 11 1 0 1.131494 2.440276 0.256998 12 1 0 0.339540 1.241213 2.258537 13 1 0 2.352943 1.175162 -1.536847 14 1 0 2.352939 -1.175157 -1.536869 15 6 0 -1.520191 -1.141793 -0.262206 16 6 0 -0.368551 -0.696987 -1.077532 17 6 0 -0.368546 0.697010 -1.077515 18 6 0 -1.520183 1.141804 -0.262177 19 1 0 0.031032 -1.343036 -1.847589 20 1 0 0.031039 1.343075 -1.847556 21 8 0 -1.954926 -2.242354 -0.052567 22 8 0 -1.954910 2.242362 -0.052511 23 8 0 -2.098330 0.000000 0.305405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391263 0.000000 3 C 2.512668 1.515072 0.000000 4 C 2.915446 2.559532 1.558222 0.000000 5 C 2.401597 2.731164 2.559532 1.515072 0.000000 6 C 1.403086 2.401597 2.915445 2.512669 1.391263 7 H 1.086685 2.152355 3.484376 4.001143 3.378269 8 H 2.140969 1.087502 2.225945 3.543987 3.809502 9 H 2.964292 2.115088 1.098032 2.182891 3.272949 10 H 3.462950 3.272951 2.182891 1.098032 2.115088 11 H 3.381067 3.809502 3.543987 2.225945 1.087502 12 H 2.159635 3.378269 4.001142 3.484377 2.152355 13 H 3.848899 3.328361 2.204912 1.095135 2.158447 14 H 3.393572 2.158446 1.095135 2.204913 3.328364 15 C 2.989187 2.872417 3.940280 4.368542 3.806266 16 C 2.840118 2.268460 2.821172 3.182948 2.992179 17 C 3.165780 2.992180 3.182951 2.821171 2.268459 18 C 3.484152 3.806266 4.368543 3.940281 2.872418 19 H 3.489598 2.509348 2.770924 3.444352 3.692293 20 H 3.993262 3.692296 3.444358 2.770924 2.509347 21 O 3.563221 3.375146 4.612941 5.316710 4.862110 22 O 4.357633 4.862108 5.316712 4.612942 3.375146 23 O 3.267635 3.645921 4.633987 4.633987 3.645923 6 7 8 9 10 6 C 0.000000 7 H 2.159635 0.000000 8 H 3.381067 2.463961 0.000000 9 H 3.462946 3.817173 2.587941 0.000000 10 H 2.964295 4.499045 4.224428 2.284230 0.000000 11 H 2.140969 4.264627 4.880573 4.224426 2.587940 12 H 1.086685 2.482483 4.264627 4.499040 3.817176 13 H 3.393572 4.929271 4.216779 2.902406 1.747938 14 H 3.848900 4.296870 2.512036 1.747938 2.902404 15 C 3.484154 3.134080 2.997824 4.865260 5.374665 16 C 3.165780 3.453519 2.658952 3.864075 4.256204 17 C 2.840117 3.922672 3.724719 4.256206 3.864074 18 C 2.989186 3.935916 4.486893 5.374664 4.865261 19 H 3.993261 4.118928 2.616106 3.751234 4.495266 20 H 3.489597 4.861459 4.466966 4.495272 3.751232 21 O 4.357636 3.407017 3.108189 5.410391 6.286212 22 O 3.563219 4.768749 5.616834 6.286212 5.410392 23 O 3.267636 3.361328 4.048337 5.573646 5.573648 11 12 13 14 15 11 H 0.000000 12 H 2.463960 0.000000 13 H 2.512038 4.296870 0.000000 14 H 4.216782 4.929272 2.350319 0.000000 15 C 4.486895 3.935919 4.689793 4.077623 0.000000 16 C 3.724718 3.922673 3.335033 2.801097 1.479487 17 C 2.658951 3.453517 2.801093 3.335041 2.317803 18 C 2.997826 3.134079 4.077622 4.689799 2.283597 19 H 4.466963 4.861460 3.439354 2.348613 2.227157 20 H 2.616104 4.118926 2.348611 3.439366 3.330799 21 O 5.616836 4.768754 5.695634 4.679718 1.201739 22 O 3.108192 3.407014 4.679719 5.695641 3.418401 23 O 4.048340 3.361331 4.958703 4.958706 1.400043 16 17 18 19 20 16 C 0.000000 17 C 1.393997 0.000000 18 C 2.317803 1.479488 0.000000 19 H 1.081681 2.216859 3.330800 0.000000 20 H 2.216859 1.081681 2.227157 2.686112 0.000000 21 O 2.440348 3.493849 3.418401 2.823987 4.474522 22 O 3.493849 2.440348 1.201739 4.474523 2.823987 23 O 2.321733 2.321733 1.400043 3.312599 3.312599 21 22 23 21 O 0.000000 22 O 4.484716 0.000000 23 O 2.275272 2.275272 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 0.933131 -0.701541 1.460843 2 6 0 1.310578 -1.365581 0.298003 3 6 0 2.397544 -0.779112 -0.579495 4 6 0 2.397543 0.779110 -0.579499 5 6 0 1.310579 1.365582 0.297999 6 6 0 0.933132 0.701545 1.460841 7 1 0 0.426768 -1.241238 2.256586 8 1 0 1.157878 -2.440286 0.232021 9 1 0 3.356956 -1.142114 -0.187791 10 1 0 3.356956 1.142115 -0.187801 11 1 0 1.157880 2.440287 0.232015 12 1 0 0.426770 1.241245 2.256583 13 1 0 2.324576 1.175156 -1.597902 14 1 0 2.324581 -1.175164 -1.597896 15 6 0 -1.508267 -1.141799 -0.206788 16 6 0 -0.381790 -0.696998 -1.056543 17 6 0 -0.381790 0.696999 -1.056543 18 6 0 -1.508267 1.141798 -0.206787 19 1 0 -0.005654 -1.343055 -1.838315 20 1 0 -0.005657 1.343056 -1.838315 21 8 0 -1.936465 -2.242359 0.015905 22 8 0 -1.936466 2.242358 0.015906 23 8 0 -2.068997 -0.000001 0.378019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240484 0.8479381 0.6468290 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 813.3992821420 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Endo\DFT\KK_REAL_DFT.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) = -612.683396568 A.U. after 1 cycles NFock= 1 Conv=0.30D-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= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.52D-12 3.37D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.63D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 415 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 -10.23148 -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 -0.61480 -0.57388 Alpha occ. eigenvalues -- -0.53479 -0.50384 -0.49401 -0.48969 -0.47057 Alpha occ. eigenvalues -- -0.46068 -0.44483 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36454 Alpha occ. eigenvalues -- -0.35777 -0.34490 -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 0.10260 0.10576 0.12021 0.13759 Alpha virt. eigenvalues -- 0.14170 0.15261 0.16666 0.17506 0.17707 Alpha virt. eigenvalues -- 0.19838 0.21245 0.22063 0.22442 0.25424 Alpha virt. eigenvalues -- 0.27489 0.27657 0.30575 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44298 0.45571 0.46120 Alpha virt. eigenvalues -- 0.48477 0.49905 0.52374 0.54085 0.54212 Alpha virt. eigenvalues -- 0.55881 0.56258 0.57120 0.59322 0.61787 Alpha virt. eigenvalues -- 0.62008 0.63280 0.64373 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70068 0.71689 0.72984 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78679 0.81831 0.82097 0.82291 Alpha virt. eigenvalues -- 0.82950 0.83574 0.84458 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86569 0.87611 0.89302 0.90769 0.92059 Alpha virt. eigenvalues -- 0.94364 0.94388 0.97265 0.99767 1.03101 Alpha virt. eigenvalues -- 1.04348 1.04433 1.07570 1.07801 1.08167 Alpha virt. eigenvalues -- 1.14977 1.15946 1.18249 1.19679 1.23771 Alpha virt. eigenvalues -- 1.24270 1.31783 1.35112 1.35621 1.37408 Alpha virt. eigenvalues -- 1.38486 1.40376 1.43687 1.45293 1.48598 Alpha virt. eigenvalues -- 1.50207 1.51637 1.52390 1.61583 1.63361 Alpha virt. eigenvalues -- 1.69149 1.71407 1.72027 1.73007 1.76311 Alpha virt. eigenvalues -- 1.77758 1.77919 1.79650 1.80456 1.82037 Alpha virt. eigenvalues -- 1.82444 1.84885 1.85996 1.86523 1.89840 Alpha virt. eigenvalues -- 1.92879 1.95323 1.96031 1.98626 2.01082 Alpha virt. eigenvalues -- 2.04058 2.05347 2.07179 2.08680 2.08812 Alpha virt. eigenvalues -- 2.13533 2.14458 2.22482 2.22564 2.25999 Alpha virt. eigenvalues -- 2.26707 2.29476 2.29544 2.31463 2.37113 Alpha virt. eigenvalues -- 2.37560 2.38758 2.41451 2.42270 2.46729 Alpha virt. eigenvalues -- 2.52128 2.57990 2.58155 2.62357 2.64349 Alpha virt. eigenvalues -- 2.65795 2.67081 2.67366 2.69222 2.69767 Alpha virt. eigenvalues -- 2.72645 2.81360 2.83420 2.89749 2.92084 Alpha virt. eigenvalues -- 2.99343 3.03263 3.08484 3.14577 3.23702 Alpha virt. eigenvalues -- 4.03908 4.09594 4.10942 4.17763 4.30234 Alpha virt. eigenvalues -- 4.34194 4.40756 4.41736 4.50934 4.54869 Alpha virt. eigenvalues -- 4.55470 4.74088 4.93962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896071 0.546448 -0.031221 -0.028367 -0.042805 0.512253 2 C 0.546448 4.989202 0.372812 -0.031954 -0.021645 -0.042805 3 C -0.031221 0.372812 5.061495 0.327556 -0.031954 -0.028367 4 C -0.028367 -0.031954 0.327556 5.061496 0.372812 -0.031221 5 C -0.042805 -0.021645 -0.031954 0.372812 4.989202 0.546448 6 C 0.512253 -0.042805 -0.028367 -0.031221 0.546448 4.896071 7 H 0.372197 -0.047012 0.005056 -0.000087 0.005500 -0.045384 8 H -0.038226 0.364722 -0.045638 0.004711 0.000227 0.006671 9 H -0.005807 -0.035597 0.375134 -0.032127 0.001682 0.001667 10 H 0.001667 0.001682 -0.032127 0.375134 -0.035597 -0.005807 11 H 0.006671 0.000227 0.004711 -0.045638 0.364722 -0.038226 12 H -0.045384 0.005500 -0.000087 0.005056 -0.047012 0.372197 13 H 0.000743 0.001400 -0.029469 0.364447 -0.033828 0.003594 14 H 0.003594 -0.033828 0.364447 -0.029469 0.001400 0.000743 15 C -0.002580 -0.005504 0.000741 0.000133 0.000235 -0.000916 16 C -0.003740 0.100664 -0.012743 -0.010352 -0.018695 -0.030026 17 C -0.030026 -0.018695 -0.010352 -0.012743 0.100664 -0.003740 18 C -0.000916 0.000235 0.000133 0.000741 -0.005504 -0.002580 19 H 0.000293 -0.009865 -0.003134 -0.000387 0.000941 0.000617 20 H 0.000617 0.000941 -0.000387 -0.003134 -0.009865 0.000293 21 O -0.002284 -0.002601 0.000089 0.000000 0.000023 0.000145 22 O 0.000145 0.000023 0.000000 0.000089 -0.002601 -0.002284 23 O 0.003602 -0.002035 -0.000007 -0.000007 -0.002035 0.003602 7 8 9 10 11 12 1 C 0.372197 -0.038226 -0.005807 0.001667 0.006671 -0.045384 2 C -0.047012 0.364722 -0.035597 0.001682 0.000227 0.005500 3 C 0.005056 -0.045638 0.375134 -0.032127 0.004711 -0.000087 4 C -0.000087 0.004711 -0.032127 0.375134 -0.045638 0.005056 5 C 0.005500 0.000227 0.001682 -0.035597 0.364722 -0.047012 6 C -0.045384 0.006671 0.001667 -0.005807 -0.038226 0.372197 7 H 0.557608 -0.006574 -0.000088 -0.000002 -0.000121 -0.006168 8 H -0.006574 0.559460 -0.000719 -0.000094 -0.000004 -0.000121 9 H -0.000088 -0.000719 0.570721 -0.011444 -0.000094 -0.000002 10 H -0.000002 -0.000094 -0.011444 0.570721 -0.000719 -0.000088 11 H -0.000121 -0.000004 -0.000094 -0.000719 0.559460 -0.006574 12 H -0.006168 -0.000121 -0.000002 -0.000088 -0.006574 0.557608 13 H 0.000012 -0.000143 0.004233 -0.037929 -0.001300 -0.000151 14 H -0.000151 -0.001300 -0.037929 0.004233 -0.000143 0.000012 15 C 0.001555 -0.000207 -0.000028 0.000002 -0.000021 -0.000066 16 C 0.000664 -0.013640 0.002100 0.000187 0.001416 -0.000077 17 C -0.000077 0.001416 0.000187 0.002100 -0.013640 0.000664 18 C -0.000066 -0.000021 0.000002 -0.000028 -0.000207 0.001555 19 H -0.000073 -0.000242 0.000061 0.000014 -0.000042 0.000007 20 H 0.000007 -0.000042 0.000014 0.000061 -0.000242 -0.000073 21 O 0.000302 0.002780 -0.000001 0.000000 0.000000 0.000002 22 O 0.000002 0.000000 0.000000 -0.000001 0.002780 0.000302 23 O -0.000307 0.000071 0.000000 0.000000 0.000071 -0.000307 13 14 15 16 17 18 1 C 0.000743 0.003594 -0.002580 -0.003740 -0.030026 -0.000916 2 C 0.001400 -0.033828 -0.005504 0.100664 -0.018695 0.000235 3 C -0.029469 0.364447 0.000741 -0.012743 -0.010352 0.000133 4 C 0.364447 -0.029469 0.000133 -0.010352 -0.012743 0.000741 5 C -0.033828 0.001400 0.000235 -0.018695 0.100664 -0.005504 6 C 0.003594 0.000743 -0.000916 -0.030026 -0.003740 -0.002580 7 H 0.000012 -0.000151 0.001555 0.000664 -0.000077 -0.000066 8 H -0.000143 -0.001300 -0.000207 -0.013640 0.001416 -0.000021 9 H 0.004233 -0.037929 -0.000028 0.002100 0.000187 0.000002 10 H -0.037929 0.004233 0.000002 0.000187 0.002100 -0.000028 11 H -0.001300 -0.000143 -0.000021 0.001416 -0.013640 -0.000207 12 H -0.000151 0.000012 -0.000066 -0.000077 0.000664 0.001555 13 H 0.587033 -0.009550 -0.000019 0.001200 -0.005202 0.000255 14 H -0.009550 0.587032 0.000255 -0.005201 0.001200 -0.000019 15 C -0.000019 0.000255 4.305820 0.325399 -0.030436 -0.025526 16 C 0.001200 -0.005201 0.325399 5.397092 0.368453 -0.030436 17 C -0.005202 0.001200 -0.030436 0.368453 5.397092 0.325399 18 C 0.000255 -0.000019 -0.025526 -0.030436 0.325399 4.305820 19 H -0.000242 0.004548 -0.026622 0.356132 -0.030381 0.003712 20 H 0.004548 -0.000242 0.003712 -0.030381 0.356132 -0.026622 21 O 0.000000 0.000004 0.610127 -0.074191 0.003664 0.000059 22 O 0.000004 0.000000 0.000059 0.003664 -0.074191 0.610127 23 O 0.000000 0.000000 0.215491 -0.099411 -0.099411 0.215491 19 20 21 22 23 1 C 0.000293 0.000617 -0.002284 0.000145 0.003602 2 C -0.009865 0.000941 -0.002601 0.000023 -0.002035 3 C -0.003134 -0.000387 0.000089 0.000000 -0.000007 4 C -0.000387 -0.003134 0.000000 0.000089 -0.000007 5 C 0.000941 -0.009865 0.000023 -0.002601 -0.002035 6 C 0.000617 0.000293 0.000145 -0.002284 0.003602 7 H -0.000073 0.000007 0.000302 0.000002 -0.000307 8 H -0.000242 -0.000042 0.002780 0.000000 0.000071 9 H 0.000061 0.000014 -0.000001 0.000000 0.000000 10 H 0.000014 0.000061 0.000000 -0.000001 0.000000 11 H -0.000042 -0.000242 0.000000 0.002780 0.000071 12 H 0.000007 -0.000073 0.000002 0.000302 -0.000307 13 H -0.000242 0.004548 0.000000 0.000004 0.000000 14 H 0.004548 -0.000242 0.000004 0.000000 0.000000 15 C -0.026622 0.003712 0.610127 0.000059 0.215491 16 C 0.356132 -0.030381 -0.074191 0.003664 -0.099411 17 C -0.030381 0.356132 0.003664 -0.074191 -0.099411 18 C 0.003712 -0.026622 0.000059 0.610127 0.215491 19 H 0.527668 -0.002600 0.000418 -0.000034 0.002655 20 H -0.002600 0.527668 -0.000034 0.000418 0.002655 21 O 0.000418 -0.000034 7.984669 -0.000027 -0.065071 22 O -0.000034 0.000418 -0.000027 7.984669 -0.065071 23 O 0.002655 0.002655 -0.065071 -0.065071 8.360783 Mulliken charges: 1 1 C -0.112944 2 C -0.132313 3 C -0.286688 4 C -0.286688 5 C -0.132313 6 C -0.112944 7 H 0.163208 8 H 0.166913 9 H 0.168035 10 H 0.168035 11 H 0.166913 12 H 0.163208 13 H 0.150363 14 H 0.150363 15 C 0.628396 16 C -0.228077 17 C -0.228077 18 C 0.628396 19 H 0.176556 20 H 0.176557 21 O -0.458071 22 O -0.458071 23 O -0.470757 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050264 2 C 0.034600 3 C 0.031711 4 C 0.031711 5 C 0.034600 6 C 0.050264 15 C 0.628396 16 C -0.051520 17 C -0.051520 18 C 0.628396 21 O -0.458071 22 O -0.458071 23 O -0.470757 APT charges: 1 1 C -0.096349 2 C 0.114597 3 C 0.074754 4 C 0.074754 5 C 0.114597 6 C -0.096349 7 H 0.048060 8 H 0.003853 9 H -0.024417 10 H -0.024417 11 H 0.003852 12 H 0.048060 13 H -0.020091 14 H -0.020091 15 C 1.079523 16 C -0.140830 17 C -0.140829 18 C 1.079522 19 H 0.043522 20 H 0.043522 21 O -0.706644 22 O -0.706644 23 O -0.751953 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048289 2 C 0.118449 3 C 0.030246 4 C 0.030246 5 C 0.118449 6 C -0.048289 15 C 1.079523 16 C -0.097308 17 C -0.097307 18 C 1.079522 21 O -0.706644 22 O -0.706644 23 O -0.751953 Electronic spatial extent (au): = 1919.6616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9135 Y= 0.0000 Z= -1.5522 Tot= 6.1138 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1691 YY= -82.0846 ZZ= -69.1616 XY= 0.0000 XZ= 0.6973 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6973 YY= -4.6128 ZZ= 8.3102 XY= 0.0000 XZ= 0.6973 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7828 YYY= 0.0000 ZZZ= 1.7422 XYY= 27.6188 XXY= 0.0000 XXZ= -9.5720 XZZ= -7.9252 YZZ= 0.0000 YYZ= -1.0046 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.3690 YYYY= -846.9459 ZZZZ= -371.7426 XXXY= 0.0000 XXXZ= 3.5726 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -14.3829 ZZZY= 0.0000 XXYY= -393.4050 XXZZ= -282.7390 YYZZ= -183.2083 XXYZ= 0.0000 YYXZ= -1.2280 ZZXY= 0.0000 N-N= 8.133992821420D+02 E-N=-3.054169759227D+03 KE= 6.071002107294D+02 Exact polarizability: 116.711 0.000 120.935 1.893 0.000 93.074 Approx polarizability: 182.080 0.000 232.691 16.744 0.000 170.755 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 --- -446.9243 -14.0891 0.0008 0.0010 0.0010 4.7795 Low frequencies --- 11.3155 59.7500 118.4620 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2404736 23.7125392 7.2683179 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 -- -446.9237 59.7375 118.4411 Red. masses -- 7.5758 4.5320 6.0197 Frc consts -- 0.8916 0.0095 0.0498 IR Inten -- 1.4427 1.2859 0.2318 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 -0.04 0.16 0.07 0.10 0.04 0.04 2 6 0.28 -0.09 0.24 -0.05 0.03 0.15 0.18 0.02 0.08 3 6 0.01 0.00 0.01 0.01 -0.11 0.12 0.04 0.12 -0.03 4 6 0.01 0.00 0.01 -0.01 -0.11 -0.12 -0.04 0.12 0.03 5 6 0.28 0.09 0.24 0.05 0.03 -0.15 -0.18 0.02 -0.08 6 6 0.01 0.06 -0.02 0.04 0.16 -0.07 -0.10 0.04 -0.04 7 1 -0.23 0.01 -0.12 -0.09 0.27 0.11 0.19 0.01 0.08 8 1 0.16 -0.07 0.14 -0.12 0.03 0.23 0.32 0.00 0.14 9 1 0.10 0.02 -0.17 -0.02 -0.04 0.25 0.11 0.16 -0.17 10 1 0.10 -0.02 -0.17 0.02 -0.04 -0.25 -0.11 0.16 0.17 11 1 0.16 0.07 0.14 0.12 0.03 -0.23 -0.32 0.00 -0.14 12 1 -0.23 -0.01 -0.12 0.09 0.27 -0.11 -0.19 0.01 -0.08 13 1 -0.13 0.01 0.02 -0.08 -0.27 -0.18 0.07 0.15 0.03 14 1 -0.13 -0.01 0.02 0.08 -0.27 0.18 -0.07 0.15 -0.03 15 6 -0.04 0.01 -0.02 0.01 -0.03 -0.10 -0.10 -0.05 -0.02 16 6 -0.27 0.08 -0.25 0.01 0.05 -0.04 -0.04 -0.15 0.02 17 6 -0.27 -0.08 -0.25 -0.01 0.05 0.04 0.04 -0.15 -0.02 18 6 -0.04 -0.01 -0.02 -0.01 -0.03 0.10 0.10 -0.05 0.02 19 1 0.13 -0.07 0.08 0.08 0.10 -0.04 -0.03 -0.20 0.07 20 1 0.13 0.07 0.08 -0.08 0.10 0.04 0.03 -0.20 -0.07 21 8 0.01 0.00 0.01 0.00 -0.04 -0.20 -0.28 0.00 -0.10 22 8 0.01 0.00 0.01 0.00 -0.04 0.20 0.28 0.00 0.10 23 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 126.2657 164.5561 175.5746 Red. masses -- 6.9851 4.9102 15.1533 Frc consts -- 0.0656 0.0783 0.2752 IR Inten -- 4.0379 0.0021 2.3890 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.09 0.07 -0.11 0.04 -0.05 0.00 -0.01 2 6 0.14 0.00 0.05 0.23 -0.13 0.12 -0.02 0.00 0.00 3 6 0.05 0.00 -0.06 0.14 -0.05 0.08 0.00 0.00 0.02 4 6 0.05 0.00 -0.06 -0.14 -0.05 -0.08 0.00 0.00 0.02 5 6 0.14 0.00 0.05 -0.23 -0.13 -0.12 -0.02 0.00 0.00 6 6 0.26 0.00 0.09 -0.07 -0.11 -0.04 -0.05 0.00 -0.01 7 1 0.36 0.00 0.15 0.11 -0.13 0.05 -0.07 0.00 -0.02 8 1 0.15 -0.01 0.08 0.25 -0.14 0.09 0.01 -0.01 0.01 9 1 0.09 0.00 -0.17 0.19 0.16 0.15 -0.01 0.00 0.04 10 1 0.09 0.00 -0.17 -0.19 0.16 -0.15 -0.01 0.00 0.04 11 1 0.15 0.01 0.08 -0.25 -0.14 -0.09 0.01 0.01 0.01 12 1 0.36 0.00 0.15 -0.11 -0.13 -0.05 -0.07 0.00 -0.02 13 1 -0.06 0.00 -0.06 -0.23 -0.18 -0.13 0.02 0.00 0.02 14 1 -0.06 0.00 -0.06 0.23 -0.18 0.13 0.02 0.00 0.02 15 6 -0.12 0.01 -0.01 0.04 0.07 -0.02 0.08 0.02 0.06 16 6 0.03 0.00 0.17 -0.05 0.10 -0.08 0.00 0.00 -0.03 17 6 0.03 0.00 0.17 0.05 0.10 0.08 0.00 0.00 -0.03 18 6 -0.12 -0.01 -0.01 -0.04 0.07 0.02 0.08 -0.02 0.06 19 1 0.06 0.01 0.17 0.02 0.13 -0.06 -0.09 0.02 -0.09 20 1 0.06 -0.01 0.17 -0.02 0.13 0.06 -0.09 -0.02 -0.09 21 8 -0.21 0.01 -0.15 0.08 0.07 0.03 -0.26 0.08 -0.30 22 8 -0.21 -0.01 -0.15 -0.08 0.07 -0.03 -0.26 -0.08 -0.30 23 8 -0.20 0.00 -0.08 0.00 0.07 0.00 0.53 0.00 0.55 7 8 9 A A A Frequencies -- 208.5540 242.2811 365.2252 Red. masses -- 1.9732 3.9016 3.2792 Frc consts -- 0.0506 0.1349 0.2577 IR Inten -- 1.0705 2.7846 0.1432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 2 6 -0.05 0.02 -0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 3 6 0.09 0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 4 6 -0.09 0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 5 6 0.05 0.02 0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 6 6 0.05 -0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 7 1 -0.11 -0.05 -0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 8 1 -0.03 0.02 -0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 9 1 0.03 0.22 0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 10 1 -0.03 0.22 -0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 11 1 0.03 0.02 0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 12 1 0.11 -0.05 0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 13 1 -0.40 -0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 14 1 0.40 -0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 15 6 -0.02 -0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 16 6 0.02 -0.03 0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 17 6 -0.02 -0.03 -0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 18 6 0.02 -0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 19 1 -0.01 -0.04 0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 20 1 0.01 -0.04 -0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 21 8 -0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 22 8 0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 23 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 10 11 12 A A A Frequencies -- 409.0460 414.8713 537.5521 Red. masses -- 9.1925 6.2802 4.5753 Frc consts -- 0.9062 0.6369 0.7790 IR Inten -- 7.9889 1.1005 0.4738 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.02 0.11 -0.02 0.03 0.06 -0.16 0.20 2 6 -0.05 0.00 -0.06 0.02 -0.02 -0.03 -0.13 -0.03 0.09 3 6 0.05 0.00 0.07 0.04 -0.08 -0.02 -0.15 0.16 0.11 4 6 0.05 0.00 0.07 -0.04 -0.08 0.02 0.15 0.16 -0.11 5 6 -0.05 0.00 -0.06 -0.02 -0.02 0.03 0.13 -0.03 -0.09 6 6 0.06 0.00 -0.02 -0.11 -0.02 -0.03 -0.06 -0.16 -0.20 7 1 0.10 0.02 0.01 0.23 -0.07 0.07 0.23 -0.06 0.38 8 1 -0.12 0.02 -0.11 0.04 -0.03 0.04 0.06 -0.05 -0.08 9 1 -0.02 0.00 0.23 0.04 -0.07 -0.03 -0.21 0.10 0.18 10 1 -0.02 0.00 0.23 -0.04 -0.07 0.03 0.21 0.10 -0.18 11 1 -0.12 -0.02 -0.11 -0.04 -0.03 -0.04 -0.06 -0.05 0.08 12 1 0.10 -0.02 0.01 -0.23 -0.07 -0.07 -0.23 -0.06 -0.38 13 1 0.20 0.00 0.05 -0.02 -0.06 0.03 0.11 0.10 -0.13 14 1 0.20 0.00 0.05 0.02 -0.06 -0.03 -0.11 0.10 0.13 15 6 -0.08 -0.02 0.09 0.12 0.07 0.13 -0.01 0.02 0.00 16 6 -0.18 0.02 0.07 0.25 -0.03 0.29 -0.02 -0.02 0.01 17 6 -0.18 -0.02 0.07 -0.25 -0.03 -0.29 0.02 -0.02 -0.01 18 6 -0.08 0.02 0.09 -0.12 0.07 -0.13 0.01 0.02 0.00 19 1 -0.26 -0.01 0.06 0.20 -0.14 0.36 -0.04 -0.04 0.02 20 1 -0.26 0.01 0.06 -0.20 -0.14 -0.36 0.04 -0.04 -0.02 21 8 0.25 -0.22 -0.24 0.03 0.06 -0.14 0.03 0.00 -0.02 22 8 0.25 0.22 -0.24 -0.03 0.06 0.14 -0.03 0.00 0.02 23 8 -0.20 0.00 0.24 0.00 0.06 0.00 0.00 0.03 0.00 13 14 15 A A A Frequencies -- 552.2970 593.1926 600.5826 Red. masses -- 3.0944 6.0100 4.7768 Frc consts -- 0.5561 1.2460 1.0151 IR Inten -- 0.4151 0.1646 5.9024 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 0.03 -0.10 0.03 0.21 -0.08 -0.05 0.03 2 6 -0.07 0.05 -0.10 0.02 0.31 0.01 0.01 -0.02 0.06 3 6 0.02 -0.08 -0.02 0.16 0.06 -0.13 -0.03 0.04 0.01 4 6 -0.02 -0.08 0.02 0.16 -0.06 -0.13 0.03 0.04 -0.01 5 6 0.07 0.05 0.10 0.02 -0.31 0.01 -0.01 -0.02 -0.06 6 6 -0.23 0.04 -0.03 -0.10 -0.03 0.21 0.08 -0.05 -0.03 7 1 0.48 -0.04 0.13 -0.06 -0.21 0.07 -0.17 0.01 0.01 8 1 -0.05 0.04 0.02 0.12 0.30 0.01 0.00 -0.01 -0.04 9 1 -0.06 -0.06 0.19 0.13 -0.11 -0.21 0.01 0.00 -0.12 10 1 0.06 -0.06 -0.19 0.13 0.11 -0.21 -0.01 0.00 0.12 11 1 0.05 0.04 -0.02 0.12 -0.30 0.01 0.00 -0.01 0.04 12 1 -0.48 -0.04 -0.13 -0.06 0.21 0.07 0.17 0.01 -0.01 13 1 -0.21 -0.09 0.03 -0.08 0.04 -0.07 0.15 0.05 -0.02 14 1 0.21 -0.09 -0.03 -0.08 -0.04 -0.07 -0.15 0.05 0.02 15 6 -0.01 -0.03 -0.05 -0.05 -0.08 -0.05 0.15 -0.11 -0.08 16 6 0.02 0.04 -0.06 -0.05 -0.03 -0.05 0.20 0.12 -0.02 17 6 -0.02 0.04 0.06 -0.05 0.03 -0.05 -0.20 0.12 0.02 18 6 0.01 -0.03 0.05 -0.05 0.08 -0.05 -0.15 -0.11 0.08 19 1 0.00 0.15 -0.16 -0.11 0.04 -0.14 0.40 0.33 -0.10 20 1 0.00 0.15 0.16 -0.11 -0.04 -0.14 -0.40 0.33 0.10 21 8 -0.04 0.00 0.05 -0.01 -0.09 0.02 -0.15 0.06 0.10 22 8 0.04 0.00 -0.05 -0.01 0.09 0.02 0.15 0.06 -0.10 23 8 0.00 -0.04 0.00 0.05 0.00 0.01 0.00 -0.13 0.00 16 17 18 A A A Frequencies -- 625.2098 717.7980 730.7724 Red. masses -- 9.3278 8.0401 4.1064 Frc consts -- 2.1482 2.4407 1.2920 IR Inten -- 3.6229 22.4991 17.3996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.08 0.02 -0.03 0.02 -0.03 0.00 0.00 2 6 -0.02 0.14 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 3 6 0.05 0.02 -0.04 0.01 0.00 0.01 0.00 0.01 0.00 4 6 0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 5 6 -0.02 -0.14 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 6 6 -0.02 0.00 0.08 -0.02 -0.03 -0.02 -0.03 0.00 0.00 7 1 -0.06 -0.09 0.00 0.03 -0.03 0.03 0.19 -0.04 0.11 8 1 -0.11 0.16 -0.09 -0.12 0.03 -0.11 0.15 -0.03 0.09 9 1 0.02 -0.04 -0.02 0.02 0.00 -0.02 -0.01 0.02 0.03 10 1 0.02 0.04 -0.02 -0.02 0.00 0.02 -0.01 -0.02 0.03 11 1 -0.11 -0.16 -0.09 0.12 0.03 0.11 0.15 0.03 0.09 12 1 -0.06 0.09 0.00 -0.03 -0.03 -0.03 0.19 0.04 0.11 13 1 0.00 0.03 -0.02 0.04 -0.02 -0.03 0.01 0.01 0.01 14 1 0.00 -0.03 -0.02 -0.04 -0.02 0.03 0.01 -0.01 0.01 15 6 0.04 0.33 0.08 -0.12 -0.04 0.27 0.21 -0.06 0.23 16 6 -0.01 0.05 -0.07 -0.14 0.35 0.14 -0.04 -0.01 -0.06 17 6 -0.01 -0.05 -0.07 0.14 0.35 -0.14 -0.04 0.01 -0.06 18 6 0.04 -0.33 0.08 0.12 -0.04 -0.27 0.21 0.06 0.23 19 1 -0.26 -0.22 0.04 0.01 0.29 0.28 -0.44 0.04 -0.30 20 1 -0.26 0.22 0.04 -0.01 0.29 -0.28 -0.44 -0.04 -0.30 21 8 0.10 0.35 -0.07 -0.10 -0.18 0.00 -0.07 -0.02 -0.05 22 8 0.10 -0.35 -0.07 0.10 -0.18 0.00 -0.07 0.02 -0.05 23 8 -0.22 0.00 0.09 0.00 -0.10 0.00 -0.06 0.00 -0.15 19 20 21 A A A Frequencies -- 747.0218 759.7436 814.3207 Red. masses -- 1.2783 8.4059 1.2312 Frc consts -- 0.4203 2.8587 0.4810 IR Inten -- 15.5233 1.8869 30.8135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 0.01 2 6 0.01 -0.03 0.00 -0.02 0.00 -0.02 -0.01 -0.05 0.01 3 6 0.01 0.02 0.00 -0.04 0.00 0.00 0.05 -0.03 0.04 4 6 0.01 -0.02 0.00 0.04 0.00 0.00 0.05 0.03 0.04 5 6 0.01 0.03 0.00 0.02 0.00 0.02 -0.01 0.05 0.01 6 6 -0.06 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 0.01 7 1 0.41 -0.06 0.23 0.07 0.00 0.01 -0.13 0.08 -0.03 8 1 0.40 -0.11 0.25 0.00 0.00 0.01 -0.10 -0.04 -0.02 9 1 -0.01 0.01 0.02 -0.08 -0.01 0.10 0.11 -0.21 -0.29 10 1 -0.01 -0.01 0.02 0.08 -0.01 -0.10 0.11 0.21 -0.29 11 1 0.40 0.11 0.25 0.00 0.00 -0.01 -0.10 0.04 -0.02 12 1 0.41 0.06 0.23 -0.07 0.00 -0.01 -0.13 -0.08 -0.03 13 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 -0.27 -0.20 -0.02 14 1 0.03 0.01 0.00 0.06 -0.01 0.00 -0.27 0.20 -0.02 15 6 -0.04 0.02 -0.04 0.38 -0.05 0.32 -0.02 0.01 -0.02 16 6 0.01 -0.02 0.00 -0.13 -0.05 -0.21 0.02 -0.02 0.01 17 6 0.01 0.02 0.00 0.13 -0.05 0.21 0.02 0.02 0.01 18 6 -0.04 -0.02 -0.04 -0.38 -0.05 -0.32 -0.02 -0.01 -0.02 19 1 -0.14 0.01 -0.11 -0.28 -0.11 -0.23 -0.34 0.10 -0.28 20 1 -0.14 -0.01 -0.11 0.28 -0.11 0.23 -0.34 -0.10 -0.28 21 8 0.02 0.01 0.01 -0.08 0.06 -0.09 0.01 0.00 0.00 22 8 0.02 -0.01 0.01 0.08 0.06 0.09 0.01 0.00 0.00 23 8 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 838.6532 847.2626 863.6579 Red. masses -- 2.7114 1.5550 1.3085 Frc consts -- 1.1236 0.6577 0.5750 IR Inten -- 0.6718 0.5551 20.6600 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.07 -0.05 0.04 -0.09 0.04 0.01 0.01 2 6 0.05 0.11 -0.05 -0.02 -0.07 -0.02 0.05 0.02 0.01 3 6 -0.08 0.16 0.14 -0.07 0.02 0.00 -0.07 0.03 -0.01 4 6 -0.08 -0.16 0.14 0.07 0.02 0.00 -0.07 -0.03 -0.01 5 6 0.05 -0.11 -0.05 0.02 -0.07 0.02 0.05 -0.02 0.01 6 6 0.04 -0.01 -0.07 0.05 0.04 0.09 0.04 -0.01 0.01 7 1 0.05 -0.04 -0.10 0.26 -0.02 0.06 -0.27 0.03 -0.17 8 1 0.26 0.09 -0.12 0.46 -0.16 0.33 0.14 0.01 0.03 9 1 -0.06 -0.09 -0.14 -0.14 0.02 0.16 -0.07 0.25 0.20 10 1 -0.06 0.09 -0.14 0.14 0.02 -0.16 -0.07 -0.25 0.20 11 1 0.26 -0.09 -0.12 -0.46 -0.16 -0.33 0.14 -0.01 0.03 12 1 0.05 0.04 -0.10 -0.26 -0.02 -0.06 -0.27 -0.03 -0.17 13 1 -0.32 -0.40 0.07 -0.11 0.01 0.01 0.14 0.17 0.06 14 1 -0.32 0.40 0.07 0.11 0.01 -0.01 0.14 -0.17 0.06 15 6 0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.03 16 6 -0.01 0.00 0.00 0.01 0.03 0.02 0.02 -0.01 0.03 17 6 -0.01 0.00 0.00 -0.01 0.03 -0.02 0.02 0.01 0.03 18 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.03 19 1 0.08 -0.04 0.08 0.00 0.04 0.00 -0.34 0.13 -0.27 20 1 0.08 0.04 0.08 0.00 0.04 0.00 -0.34 -0.13 -0.27 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8461 902.4517 915.4822 Red. masses -- 8.3376 3.5675 2.5879 Frc consts -- 3.9248 1.7118 1.2779 IR Inten -- 4.6284 135.7030 13.2603 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.02 0.01 0.04 0.03 -0.03 -0.05 2 6 0.00 0.00 0.00 -0.04 -0.06 0.01 0.08 0.10 -0.01 3 6 -0.03 0.01 0.00 0.07 0.01 -0.02 -0.11 -0.03 0.07 4 6 -0.03 -0.01 0.00 -0.07 0.01 0.02 0.11 -0.03 -0.07 5 6 0.00 0.00 0.00 0.04 -0.06 -0.01 -0.08 0.10 0.01 6 6 0.03 -0.01 0.01 0.02 0.01 -0.04 -0.03 -0.03 0.05 7 1 -0.17 0.04 -0.08 -0.01 0.12 0.12 -0.02 -0.21 -0.21 8 1 0.06 -0.01 0.05 -0.01 -0.07 0.09 0.09 0.11 -0.11 9 1 0.00 0.08 0.00 0.14 0.10 -0.13 -0.18 -0.16 0.14 10 1 0.00 -0.08 0.00 -0.14 0.10 0.13 0.18 -0.16 -0.14 11 1 0.06 0.01 0.05 0.01 -0.07 -0.09 -0.09 0.11 0.11 12 1 -0.17 -0.04 -0.08 0.01 0.12 -0.12 0.02 -0.21 0.21 13 1 -0.01 0.02 0.01 -0.01 0.12 0.06 0.14 -0.21 -0.14 14 1 -0.01 -0.02 0.01 0.01 0.12 -0.06 -0.14 -0.21 0.14 15 6 -0.01 -0.08 0.04 -0.04 0.12 0.04 0.01 0.05 -0.02 16 6 0.31 -0.04 -0.28 0.01 -0.02 0.03 -0.06 -0.01 0.01 17 6 0.31 0.04 -0.28 -0.01 -0.02 -0.03 0.06 -0.01 -0.01 18 6 -0.01 0.08 0.04 0.04 0.12 -0.04 -0.01 0.05 0.02 19 1 0.29 -0.14 -0.22 -0.49 0.02 -0.25 0.18 -0.19 0.29 20 1 0.29 0.14 -0.22 0.49 0.02 0.25 -0.18 -0.19 -0.29 21 8 -0.07 -0.08 0.03 0.01 0.09 0.00 0.01 0.06 0.01 22 8 -0.07 0.08 0.03 -0.01 0.09 0.00 -0.01 0.06 -0.01 23 8 -0.33 0.00 0.29 0.00 -0.33 0.00 0.00 -0.17 0.00 28 29 30 A A A Frequencies -- 939.0366 983.5532 989.0389 Red. masses -- 1.4664 1.7904 1.2804 Frc consts -- 0.7619 1.0205 0.7379 IR Inten -- 0.3075 5.7534 4.2240 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.13 -0.04 0.02 0.05 0.03 0.00 2 6 -0.03 -0.08 0.01 0.00 0.09 0.00 -0.07 0.02 -0.01 3 6 0.02 0.03 -0.05 0.07 -0.04 -0.02 0.02 -0.04 0.00 4 6 -0.02 0.03 0.05 -0.07 -0.04 0.02 0.02 0.04 0.00 5 6 0.03 -0.08 -0.01 0.00 0.09 0.00 -0.07 -0.02 -0.01 6 6 -0.01 0.03 0.00 0.13 -0.04 -0.02 0.05 -0.03 0.00 7 1 0.04 0.09 0.06 0.51 -0.12 0.37 -0.27 0.11 -0.16 8 1 -0.24 -0.05 -0.01 0.05 0.08 -0.03 0.35 -0.07 0.41 9 1 0.01 0.11 0.04 0.09 -0.07 -0.08 -0.04 -0.17 0.01 10 1 -0.01 0.11 -0.04 -0.09 -0.07 0.08 -0.04 0.17 0.01 11 1 0.24 -0.05 0.01 -0.05 0.08 0.03 0.35 0.07 0.41 12 1 -0.04 0.09 -0.06 -0.51 -0.12 -0.37 -0.27 -0.11 -0.16 13 1 -0.20 0.12 0.10 0.04 -0.04 0.01 -0.01 -0.01 -0.02 14 1 0.20 0.12 -0.10 -0.04 -0.04 -0.01 -0.01 0.01 -0.02 15 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.07 0.00 -0.01 -0.02 0.00 -0.02 -0.02 -0.02 -0.01 17 6 0.07 0.00 0.01 0.02 0.00 0.02 -0.02 0.02 -0.01 18 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.39 -0.19 0.38 0.10 -0.06 0.09 0.03 -0.18 0.14 20 1 -0.39 -0.19 -0.38 -0.10 -0.06 -0.09 0.03 0.18 0.14 21 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 31 32 33 A A A Frequencies -- 1024.4817 1029.0798 1053.0544 Red. masses -- 1.6588 2.6722 1.8127 Frc consts -- 1.0258 1.6673 1.1843 IR Inten -- 1.7113 2.4719 7.7749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.10 0.01 0.10 -0.13 0.05 0.00 -0.03 2 6 0.04 -0.07 0.02 0.05 0.13 0.04 -0.08 -0.02 -0.05 3 6 -0.04 0.03 0.08 -0.04 -0.15 0.05 0.07 0.01 0.13 4 6 0.04 0.03 -0.08 -0.04 0.15 0.05 -0.07 0.01 -0.13 5 6 -0.04 -0.07 -0.02 0.05 -0.13 0.04 0.08 -0.02 0.05 6 6 0.00 0.05 0.10 0.01 -0.10 -0.13 -0.05 0.00 0.03 7 1 0.37 -0.05 0.07 0.23 0.06 -0.04 -0.02 0.01 -0.07 8 1 -0.44 0.02 -0.26 -0.25 0.17 0.24 0.21 -0.07 0.16 9 1 0.02 0.03 -0.07 -0.04 -0.17 0.03 0.22 -0.07 -0.32 10 1 -0.02 0.03 0.07 -0.04 0.17 0.03 -0.22 -0.07 0.32 11 1 0.44 0.02 0.26 -0.25 -0.17 0.24 -0.21 -0.07 -0.16 12 1 -0.37 -0.05 -0.07 0.23 -0.06 -0.04 0.02 0.01 0.07 13 1 0.16 0.02 -0.10 -0.21 0.31 0.13 0.35 0.13 -0.11 14 1 -0.16 0.02 0.10 -0.21 -0.31 0.13 -0.35 0.13 0.11 15 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 16 6 0.03 -0.01 0.01 0.01 0.02 0.01 -0.01 0.00 -0.04 17 6 -0.03 -0.01 -0.01 0.01 -0.02 0.01 0.01 0.00 0.04 18 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 19 1 -0.10 0.05 -0.11 -0.01 0.15 -0.11 0.26 -0.02 0.10 20 1 0.10 0.05 0.11 -0.01 -0.15 -0.11 -0.26 -0.02 -0.10 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1063.0506 1084.0576 1114.5885 Red. masses -- 1.2495 2.4704 1.7507 Frc consts -- 0.8320 1.7105 1.2814 IR Inten -- 6.4668 35.3662 0.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.01 0.00 0.01 0.01 0.10 -0.05 2 6 -0.04 0.00 -0.01 0.03 0.00 0.02 -0.04 0.01 0.07 3 6 0.01 0.01 -0.01 -0.04 0.00 -0.03 0.04 0.11 -0.03 4 6 0.01 -0.01 -0.01 0.04 0.00 0.03 0.04 -0.11 -0.03 5 6 -0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.01 0.07 6 6 0.01 0.02 0.01 0.01 0.00 -0.01 0.01 -0.10 -0.05 7 1 -0.05 -0.02 -0.03 -0.01 -0.01 0.01 -0.03 0.44 0.14 8 1 0.12 -0.03 0.08 -0.05 0.02 -0.04 -0.26 0.03 0.24 9 1 -0.03 -0.08 0.01 -0.07 0.02 0.08 0.10 0.27 -0.06 10 1 -0.03 0.08 0.01 0.07 0.02 -0.08 0.10 -0.27 -0.06 11 1 0.12 0.03 0.08 0.05 0.02 0.04 -0.26 -0.03 0.24 12 1 -0.05 0.02 -0.03 0.01 -0.01 -0.01 -0.03 -0.44 0.14 13 1 0.03 -0.07 -0.03 -0.10 -0.04 0.03 0.11 -0.16 -0.05 14 1 0.03 0.07 -0.03 0.10 -0.04 -0.03 0.11 0.16 -0.05 15 6 0.03 -0.01 -0.01 -0.11 0.09 0.13 0.00 0.00 0.00 16 6 -0.03 0.07 0.02 0.09 -0.07 -0.11 0.00 0.00 0.00 17 6 -0.03 -0.07 0.02 -0.09 -0.07 0.11 0.00 0.00 0.00 18 6 0.03 0.01 -0.01 0.11 0.09 -0.13 0.00 0.00 0.00 19 1 0.31 0.56 -0.21 0.54 0.28 -0.18 0.00 0.02 -0.01 20 1 0.31 -0.56 -0.21 -0.54 0.28 0.18 0.00 -0.02 -0.01 21 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 23 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1187.0490 1192.4265 1236.3802 Red. masses -- 1.1898 1.0424 1.1243 Frc consts -- 0.9878 0.8732 1.0126 IR Inten -- 1.0529 2.0928 19.0549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 -0.01 0.02 0.01 0.01 -0.02 0.00 2 6 0.03 -0.04 -0.06 0.00 0.00 -0.02 -0.04 -0.01 -0.03 3 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.04 4 6 0.00 -0.01 -0.01 0.01 0.01 0.01 0.02 0.00 0.04 5 6 -0.03 -0.04 0.06 0.00 0.00 -0.02 -0.04 0.01 -0.03 6 6 0.01 0.04 -0.03 -0.01 -0.02 0.01 0.01 0.02 0.00 7 1 -0.07 0.36 0.21 -0.08 0.41 0.23 0.02 -0.18 -0.10 8 1 0.28 -0.05 -0.47 0.25 -0.02 -0.32 0.02 -0.03 0.12 9 1 -0.04 -0.11 0.01 0.03 0.00 -0.03 0.29 0.43 -0.24 10 1 0.04 -0.11 -0.01 0.03 0.00 -0.03 0.29 -0.43 -0.24 11 1 -0.28 -0.05 0.47 0.25 0.02 -0.32 0.02 0.03 0.12 12 1 0.07 0.36 -0.21 -0.08 -0.41 0.23 0.02 0.18 -0.10 13 1 0.03 -0.05 -0.03 -0.15 0.27 0.12 -0.18 0.23 0.14 14 1 -0.03 -0.05 0.03 -0.15 -0.27 0.12 -0.18 -0.23 0.14 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 16 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 19 1 0.03 -0.01 0.03 0.06 0.02 0.01 0.08 0.04 0.00 20 1 -0.03 -0.01 -0.03 0.06 -0.02 0.01 0.08 -0.04 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 1266.9087 1291.2436 1318.7969 Red. masses -- 7.5851 1.0895 1.9940 Frc consts -- 7.1730 1.0703 2.0433 IR Inten -- 254.2437 1.4076 3.5691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.03 -0.06 -0.06 2 6 0.01 -0.01 -0.03 -0.02 0.00 -0.02 -0.07 -0.02 0.08 3 6 0.00 -0.01 0.02 -0.04 -0.01 -0.04 0.06 0.13 -0.04 4 6 0.00 0.01 0.02 0.04 -0.01 0.04 0.06 -0.13 -0.04 5 6 0.01 0.01 -0.03 0.02 0.00 0.02 -0.07 0.02 0.08 6 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.03 0.06 -0.06 7 1 0.02 -0.09 -0.04 0.01 0.03 0.02 0.05 -0.15 -0.12 8 1 -0.03 -0.01 0.08 0.03 -0.01 -0.02 -0.04 -0.01 -0.03 9 1 0.11 0.18 -0.09 0.18 0.49 -0.13 -0.16 -0.29 0.13 10 1 0.11 -0.18 -0.09 -0.18 0.49 0.13 -0.16 0.29 0.13 11 1 -0.03 0.01 0.08 -0.03 -0.01 0.02 -0.04 0.01 -0.03 12 1 0.02 0.09 -0.04 -0.01 0.03 -0.02 0.05 0.15 -0.12 13 1 -0.03 0.02 0.03 0.11 -0.42 -0.13 -0.24 0.42 0.19 14 1 -0.03 -0.02 0.03 -0.11 -0.42 0.13 -0.24 -0.42 0.19 15 6 0.31 -0.18 -0.28 0.00 0.00 0.00 0.01 -0.01 -0.02 16 6 -0.14 -0.07 0.10 0.00 0.00 -0.01 0.02 0.04 0.01 17 6 -0.14 0.07 0.10 0.00 0.00 0.01 0.02 -0.04 0.01 18 6 0.31 0.18 -0.28 0.00 0.00 0.00 0.01 0.01 -0.02 19 1 -0.20 -0.24 0.22 0.00 -0.04 0.03 -0.13 -0.06 0.02 20 1 -0.20 0.24 0.22 0.00 -0.04 -0.03 -0.13 0.06 0.02 21 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 22 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 23 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.01 43 44 45 A A A Frequencies -- 1340.4233 1371.6274 1407.2680 Red. masses -- 1.8406 1.3197 1.5851 Frc consts -- 1.9485 1.4628 1.8496 IR Inten -- 0.5796 0.4872 2.6838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.06 0.01 2 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 -0.07 -0.04 0.08 3 6 0.01 0.01 -0.01 0.05 0.08 -0.04 0.07 0.05 -0.06 4 6 -0.01 0.01 0.01 -0.05 0.08 0.04 -0.07 0.05 0.06 5 6 0.01 0.00 0.00 -0.02 -0.01 0.03 0.07 -0.04 -0.08 6 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.06 -0.01 7 1 0.01 -0.01 -0.01 -0.04 0.24 0.13 0.06 -0.39 -0.25 8 1 0.01 0.00 0.00 -0.18 -0.01 0.27 0.18 -0.05 -0.32 9 1 0.02 0.02 -0.01 -0.15 -0.29 0.11 -0.08 -0.19 0.09 10 1 -0.02 0.02 0.01 0.15 -0.29 -0.11 0.08 -0.19 -0.09 11 1 -0.01 0.00 0.00 0.18 -0.01 -0.27 -0.18 -0.05 0.32 12 1 -0.01 -0.01 0.01 0.04 0.24 -0.13 -0.06 -0.39 0.25 13 1 0.03 -0.08 -0.03 0.19 -0.35 -0.15 0.12 -0.24 -0.06 14 1 -0.03 -0.08 0.03 -0.19 -0.35 0.15 -0.12 -0.24 0.06 15 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.12 -0.07 0.12 0.01 0.00 -0.01 0.01 0.00 -0.01 17 6 0.12 -0.07 -0.12 -0.01 0.00 0.01 -0.01 0.00 0.01 18 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.26 0.58 -0.23 0.00 -0.02 0.01 -0.02 -0.03 0.01 20 1 -0.26 0.58 0.23 0.00 -0.02 -0.01 0.02 -0.03 -0.01 21 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.6600 1482.4077 1516.1168 Red. masses -- 3.0449 1.9537 1.1119 Frc consts -- 3.7028 2.5295 1.5058 IR Inten -- 26.2435 3.3335 3.4190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.04 0.02 0.08 -0.05 0.01 -0.01 -0.03 2 6 -0.06 0.06 0.05 -0.08 0.01 0.13 0.00 0.01 0.02 3 6 0.00 -0.07 0.00 0.01 -0.04 -0.01 0.03 -0.04 -0.03 4 6 0.00 0.07 0.00 0.01 0.04 -0.01 -0.03 -0.04 0.03 5 6 -0.06 -0.06 0.05 -0.08 -0.01 0.13 0.00 0.01 -0.02 6 6 0.01 0.07 -0.04 0.02 -0.08 -0.05 -0.01 -0.01 0.03 7 1 0.01 0.09 0.07 0.08 -0.21 -0.23 -0.01 0.07 0.02 8 1 0.22 0.03 -0.14 0.27 0.00 -0.46 0.02 0.01 -0.03 9 1 0.14 0.24 -0.06 0.08 0.10 -0.05 -0.07 0.23 0.42 10 1 0.14 -0.24 -0.06 0.08 -0.10 -0.05 0.07 0.23 -0.42 11 1 0.22 -0.03 -0.14 0.27 0.00 -0.46 -0.02 0.01 0.03 12 1 0.01 -0.09 0.07 0.08 0.21 -0.23 0.01 0.07 -0.02 13 1 0.09 -0.22 -0.12 0.12 -0.14 -0.10 0.44 0.22 0.07 14 1 0.09 0.22 -0.12 0.12 0.14 -0.10 -0.44 0.22 -0.07 15 6 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.05 0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 17 6 0.05 -0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 18 6 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 19 1 -0.35 -0.15 0.18 0.06 0.03 -0.07 0.01 0.00 0.00 20 1 -0.35 0.15 0.18 0.06 -0.03 -0.07 -0.01 0.00 0.00 21 8 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5065 1558.2971 1589.3978 Red. masses -- 1.3485 2.6200 3.3570 Frc consts -- 1.8734 3.7484 4.9965 IR Inten -- 7.8861 3.2415 9.4512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.03 -0.02 0.21 0.07 -0.08 0.11 0.20 2 6 -0.01 0.02 0.02 0.03 -0.08 -0.05 0.09 -0.08 -0.19 3 6 0.04 -0.04 -0.03 0.03 0.01 -0.02 -0.01 0.00 0.02 4 6 0.04 0.04 -0.03 0.03 -0.01 -0.02 0.01 0.00 -0.02 5 6 -0.01 -0.02 0.02 0.03 0.08 -0.05 -0.09 -0.08 0.19 6 6 0.00 0.08 -0.03 -0.02 -0.21 0.07 0.08 0.11 -0.20 7 1 -0.02 0.08 0.07 0.03 -0.21 -0.19 0.00 -0.44 -0.11 8 1 0.01 0.02 0.03 0.01 -0.08 -0.08 -0.17 -0.09 0.23 9 1 -0.05 0.25 0.41 -0.10 0.10 0.35 -0.04 0.08 0.15 10 1 -0.05 -0.25 0.41 -0.10 -0.10 0.35 0.04 0.08 -0.15 11 1 0.01 -0.02 0.03 0.01 0.08 -0.08 0.17 -0.09 -0.23 12 1 -0.02 -0.08 0.07 0.03 0.21 -0.19 0.00 -0.44 0.11 13 1 -0.42 -0.23 -0.08 -0.42 -0.07 0.00 0.25 0.02 -0.04 14 1 -0.42 0.23 -0.08 -0.42 0.07 0.00 -0.25 0.02 0.04 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 -0.05 0.00 0.00 0.11 -0.01 -0.01 0.00 0.00 17 6 0.00 0.05 0.00 0.00 -0.11 -0.01 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.05 0.02 -0.05 -0.03 -0.03 0.10 0.03 0.00 0.02 20 1 0.05 -0.02 -0.05 -0.03 0.03 0.10 -0.03 0.00 -0.02 21 8 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.8271 1913.3327 3034.3203 Red. masses -- 12.7582 12.5313 1.0701 Frc consts -- 25.8332 27.0289 5.8049 IR Inten -- 570.0276 271.5342 16.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 5 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.04 -0.01 0.01 0.04 0.00 0.00 0.00 0.01 0.00 9 1 0.01 0.01 0.00 0.01 0.02 0.00 0.59 -0.21 0.25 10 1 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.59 -0.21 -0.25 11 1 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 12 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 -0.06 0.18 14 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 -0.18 15 6 0.26 0.50 -0.15 0.23 0.53 -0.13 0.00 0.00 0.00 16 6 -0.03 -0.05 0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 17 6 0.03 -0.05 -0.03 -0.04 0.05 0.02 0.00 0.00 0.00 18 6 -0.26 0.50 0.15 0.23 -0.53 -0.13 0.00 0.00 0.00 19 1 0.05 0.11 -0.04 0.06 0.12 -0.03 0.00 0.00 0.00 20 1 -0.05 0.11 0.04 0.06 -0.12 -0.03 0.00 0.00 0.00 21 8 -0.14 -0.34 0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 22 8 0.14 -0.34 -0.08 -0.13 0.32 0.07 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.4787 3076.0943 3095.3275 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8471 6.1032 6.1962 IR Inten -- 35.8552 9.0394 30.9228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.03 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 4 6 -0.04 -0.03 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 9 1 0.57 -0.20 0.25 -0.16 0.06 -0.05 0.23 -0.09 0.08 10 1 0.57 0.20 0.25 0.16 0.06 0.05 0.23 0.09 0.08 11 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.09 -0.25 0.05 -0.24 0.63 0.05 -0.23 0.61 14 1 -0.03 -0.09 -0.25 -0.05 -0.24 -0.63 0.05 0.23 0.61 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3185.3063 3189.7492 3200.5062 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4921 6.5259 6.5924 IR Inten -- 1.6059 1.0661 10.2729 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.04 2 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 -0.01 -0.04 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 0.01 -0.05 0.00 -0.01 0.06 0.00 0.01 -0.04 0.00 6 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.04 7 1 -0.21 -0.23 0.34 -0.13 -0.14 0.20 0.25 0.26 -0.39 8 1 0.08 0.53 0.03 0.10 0.64 0.04 0.07 0.45 0.03 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 1 -0.08 0.53 -0.03 0.10 -0.64 0.04 -0.07 0.45 -0.03 12 1 0.21 -0.23 -0.34 -0.13 0.14 0.20 -0.25 0.26 0.39 13 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 14 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 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 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 20 1 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3211.9208 3250.5326 3264.9010 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6691 6.7819 6.9018 IR Inten -- 5.6731 0.8524 0.6248 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 12 1 -0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 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 0.00 -0.25 0.42 0.51 0.25 -0.42 -0.50 20 1 0.00 0.00 0.00 0.25 0.42 -0.51 0.25 0.42 -0.50 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.403412128.388032790.13637 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 475881.3 (Joules/Mol) 113.73836 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.95 170.41 181.67 236.76 252.61 (Kelvin) 300.06 348.59 525.48 588.53 596.91 773.42 794.63 853.47 864.10 899.54 1032.75 1051.42 1074.80 1093.10 1171.62 1206.63 1219.02 1242.61 1286.04 1298.43 1317.17 1351.06 1415.11 1423.00 1474.00 1480.61 1515.11 1529.49 1559.72 1603.64 1707.90 1715.63 1778.87 1822.80 1857.81 1897.45 1928.57 1973.46 2024.74 2067.03 2132.85 2181.35 2209.25 2242.04 2286.79 2667.24 2752.86 4365.70 4388.95 4425.81 4453.48 4582.94 4589.33 4604.81 4621.23 4676.79 4697.46 Zero-point correction= 0.181254 (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= -612.490845 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 34.847 27.948 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 1.776 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 0.187546D-66 -66.726892 -153.644347 Total V=0 0.440361D+17 16.643809 38.323786 Vib (Bot) 0.189583D-80 -80.722201 -185.869736 Vib (Bot) 1 0.345694D+01 0.538692 1.240384 Vib (Bot) 2 0.172601D+01 0.237044 0.545814 Vib (Bot) 3 0.161607D+01 0.208459 0.479994 Vib (Bot) 4 0.122681D+01 0.088777 0.204416 Vib (Bot) 5 0.114569D+01 0.059067 0.136006 Vib (Bot) 6 0.952900D+00 -0.020953 -0.048246 Vib (Bot) 7 0.808467D+00 -0.092338 -0.212616 Vib (Bot) 8 0.500102D+00 -0.300941 -0.692943 Vib (Bot) 9 0.432832D+00 -0.363680 -0.837404 Vib (Bot) 10 0.424891D+00 -0.371722 -0.855922 Vib (Bot) 11 0.295416D+00 -0.529566 -1.219371 Vib (Bot) 12 0.283518D+00 -0.547419 -1.260479 Vib (Bot) 13 0.253483D+00 -0.596051 -1.372458 Vib (Bot) 14 0.248476D+00 -0.604716 -1.392409 Vib (V=0) 0.445144D+03 2.648501 6.098398 Vib (V=0) 1 0.399291D+01 0.601290 1.384521 Vib (V=0) 2 0.229698D+01 0.361156 0.831593 Vib (V=0) 3 0.219165D+01 0.340770 0.784653 Vib (V=0) 4 0.182479D+01 0.261212 0.601463 Vib (V=0) 5 0.175004D+01 0.243048 0.559640 Vib (V=0) 6 0.157611D+01 0.197587 0.454961 Vib (V=0) 7 0.145059D+01 0.161544 0.371969 Vib (V=0) 8 0.120718D+01 0.081772 0.188286 Vib (V=0) 9 0.116132D+01 0.064952 0.149557 Vib (V=0) 10 0.115615D+01 0.063014 0.145095 Vib (V=0) 11 0.108075D+01 0.033725 0.077655 Vib (V=0) 12 0.107479D+01 0.031323 0.072125 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105924D+07 6.024993 13.873058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013578 -0.000006179 -0.000005523 2 6 0.000006393 0.000003014 0.000017400 3 6 0.000002996 -0.000009550 -0.000021261 4 6 0.000002946 0.000009488 -0.000021157 5 6 0.000006380 -0.000003044 0.000017392 6 6 0.000013654 0.000006233 -0.000005525 7 1 0.000016107 0.000005724 -0.000006113 8 1 -0.000001383 0.000009950 -0.000003544 9 1 -0.000007493 0.000003944 -0.000010647 10 1 -0.000007500 -0.000003951 -0.000010638 11 1 -0.000001389 -0.000009961 -0.000003547 12 1 0.000016113 -0.000005721 -0.000006115 13 1 -0.000011255 -0.000005494 0.000002894 14 1 -0.000011254 0.000005565 0.000002936 15 6 -0.000003742 -0.000017470 0.000014308 16 6 -0.000011209 0.000020692 -0.000002293 17 6 -0.000011203 -0.000020654 -0.000002267 18 6 -0.000003728 0.000017460 0.000014309 19 1 0.000001701 0.000006045 0.000014217 20 1 0.000001756 -0.000006072 0.000014193 21 8 -0.000000988 0.000006642 0.000004405 22 8 -0.000001004 -0.000006643 0.000004401 23 8 -0.000009476 -0.000000019 -0.000007825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021261 RMS 0.000009947 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017109 RMS 0.000005368 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 --- -0.02138 0.00091 0.00214 0.00515 0.00589 Eigenvalues --- 0.00949 0.01011 0.01311 0.01413 0.01474 Eigenvalues --- 0.01506 0.01718 0.01783 0.02041 0.02485 Eigenvalues --- 0.02544 0.02738 0.03208 0.03457 0.03838 Eigenvalues --- 0.03872 0.04083 0.04086 0.04336 0.04575 Eigenvalues --- 0.04740 0.05628 0.05767 0.06180 0.06994 Eigenvalues --- 0.07069 0.08937 0.10739 0.11594 0.11921 Eigenvalues --- 0.12829 0.13180 0.14772 0.17183 0.21506 Eigenvalues --- 0.21665 0.23677 0.24209 0.25668 0.26975 Eigenvalues --- 0.29032 0.30252 0.30322 0.32817 0.33083 Eigenvalues --- 0.33519 0.33745 0.35318 0.35777 0.35899 Eigenvalues --- 0.35937 0.36066 0.36160 0.40431 0.41810 Eigenvalues --- 0.43682 0.90865 0.91767 Eigenvectors required to have negative eigenvalues: R15 R6 D53 D1 D83 1 0.52949 0.52949 0.14369 -0.14369 -0.13917 D85 D41 D11 D54 D4 1 0.13917 -0.13632 0.13632 0.13133 -0.13133 Angle between quadratic step and forces= 60.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034321 RMS(Int)= 0.00000007 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 2.62911 -0.00002 0.00000 -0.00003 -0.00003 2.62908 R2 2.65145 -0.00001 0.00000 -0.00003 -0.00003 2.65142 R3 2.05354 -0.00001 0.00000 -0.00003 -0.00003 2.05351 R4 2.86307 0.00000 0.00000 0.00001 0.00001 2.86308 R5 2.05508 -0.00001 0.00000 -0.00002 -0.00002 2.05506 R6 4.28677 0.00002 0.00000 -0.00023 -0.00023 4.28653 R7 2.94461 -0.00001 0.00000 0.00001 0.00001 2.94463 R8 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07495 R9 2.06950 -0.00001 0.00000 -0.00004 -0.00004 2.06947 R10 2.86307 0.00000 0.00000 0.00001 0.00001 2.86308 R11 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07495 R12 2.06950 -0.00001 0.00000 -0.00004 -0.00004 2.06947 R13 2.62911 -0.00002 0.00000 -0.00003 -0.00003 2.62908 R14 2.05508 -0.00001 0.00000 -0.00002 -0.00002 2.05506 R15 4.28677 0.00002 0.00000 -0.00023 -0.00023 4.28653 R16 2.05354 -0.00001 0.00000 -0.00003 -0.00003 2.05351 R17 4.43823 -0.00001 0.00000 -0.00168 -0.00168 4.43655 R18 4.43824 -0.00001 0.00000 -0.00169 -0.00169 4.43655 R19 2.79583 0.00001 0.00000 0.00002 0.00002 2.79585 R20 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27094 R21 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R22 2.63427 -0.00001 0.00000 -0.00004 -0.00004 2.63424 R23 2.04408 -0.00001 0.00000 -0.00003 -0.00003 2.04405 R24 2.79583 0.00001 0.00000 0.00002 0.00002 2.79585 R25 2.04408 -0.00001 0.00000 -0.00003 -0.00003 2.04405 R26 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27094 R27 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 A1 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A2 2.09603 0.00000 0.00000 0.00001 0.00001 2.09603 A3 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A4 2.08745 0.00000 0.00000 0.00000 0.00000 2.08744 A5 2.07635 0.00000 0.00000 0.00001 0.00001 2.07636 A6 1.72745 0.00001 0.00000 0.00017 0.00017 1.72762 A7 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A8 1.64618 0.00000 0.00000 -0.00015 -0.00015 1.64603 A9 1.72165 0.00000 0.00000 -0.00003 -0.00003 1.72161 A10 1.96827 0.00000 0.00000 -0.00002 -0.00002 1.96825 A11 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A12 1.92923 0.00000 0.00000 -0.00001 -0.00001 1.92922 A13 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A14 1.94083 0.00000 0.00000 -0.00001 -0.00001 1.94082 A15 1.84460 0.00000 0.00000 0.00005 0.00005 1.84465 A16 1.96827 0.00000 0.00000 -0.00002 -0.00002 1.96825 A17 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A18 1.94083 0.00000 0.00000 -0.00001 -0.00001 1.94082 A19 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A20 1.92923 0.00000 0.00000 -0.00001 -0.00001 1.92922 A21 1.84460 0.00000 0.00000 0.00005 0.00005 1.84465 A22 2.08745 0.00000 0.00000 0.00000 0.00000 2.08744 A23 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A24 1.64618 0.00000 0.00000 -0.00015 -0.00015 1.64603 A25 2.07635 0.00000 0.00000 0.00001 0.00001 2.07636 A26 1.72745 0.00001 0.00000 0.00017 0.00017 1.72762 A27 1.72165 0.00000 0.00000 -0.00003 -0.00003 1.72161 A28 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A29 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A30 2.09603 0.00000 0.00000 0.00001 0.00001 2.09603 A31 1.75906 0.00000 0.00000 0.00006 0.00006 1.75912 A32 1.75906 0.00000 0.00000 0.00007 0.00007 1.75912 A33 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A34 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A35 2.12559 0.00000 0.00000 0.00001 0.00001 2.12560 A36 1.70769 0.00001 0.00000 0.00052 0.00052 1.70821 A37 1.86997 0.00000 0.00000 0.00001 0.00001 1.86998 A38 1.56690 -0.00001 0.00000 -0.00038 -0.00038 1.56653 A39 1.87616 0.00000 0.00000 0.00001 0.00001 1.87618 A40 2.09475 0.00000 0.00000 -0.00002 -0.00002 2.09473 A41 2.21089 0.00000 0.00000 -0.00003 -0.00003 2.21086 A42 1.86997 0.00000 0.00000 0.00001 0.00001 1.86998 A43 1.70769 0.00001 0.00000 0.00052 0.00052 1.70821 A44 1.56690 -0.00001 0.00000 -0.00038 -0.00038 1.56653 A45 1.87616 0.00000 0.00000 0.00001 0.00001 1.87618 A46 2.21089 0.00000 0.00000 -0.00003 -0.00003 2.21086 A47 2.09475 0.00000 0.00000 -0.00002 -0.00002 2.09473 A48 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A49 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A50 2.12559 0.00000 0.00000 0.00001 0.00001 2.12560 A51 1.80116 0.00001 0.00000 0.00050 0.00050 1.80166 A52 1.80116 0.00001 0.00000 0.00051 0.00051 1.80166 A53 1.90734 0.00000 0.00000 0.00002 0.00002 1.90737 D1 0.61771 0.00000 0.00000 0.00005 0.00005 0.61776 D2 -2.96664 0.00000 0.00000 0.00006 0.00006 -2.96659 D3 -1.13145 0.00000 0.00000 0.00013 0.00013 -1.13133 D4 -2.77755 0.00000 0.00000 0.00010 0.00010 -2.77746 D5 -0.07872 0.00000 0.00000 0.00010 0.00010 -0.07862 D6 1.75647 0.00000 0.00000 0.00017 0.00017 1.75664 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.88874 0.00000 0.00000 0.00004 0.00004 2.88878 D9 -2.88874 0.00000 0.00000 -0.00004 -0.00004 -2.88878 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.58473 0.00000 0.00000 -0.00005 -0.00005 -0.58478 D12 1.51340 0.00000 0.00000 -0.00007 -0.00007 1.51332 D13 -2.76949 0.00000 0.00000 -0.00001 -0.00001 -2.76950 D14 2.98953 0.00000 0.00000 -0.00005 -0.00005 2.98948 D15 -1.19553 0.00000 0.00000 -0.00008 -0.00008 -1.19560 D16 0.80478 0.00000 0.00000 -0.00002 -0.00002 0.80476 D17 1.21080 0.00000 0.00000 0.00006 0.00006 1.21087 D18 -2.97426 0.00000 0.00000 0.00004 0.00004 -2.97422 D19 -0.97396 0.00000 0.00000 0.00010 0.00010 -0.97386 D20 -0.95598 -0.00001 0.00000 -0.00029 -0.00029 -0.95627 D21 0.98317 0.00000 0.00000 -0.00008 -0.00008 0.98309 D22 -3.05557 0.00000 0.00000 -0.00025 -0.00025 -3.05583 D23 -3.06597 -0.00001 0.00000 -0.00029 -0.00029 -3.06626 D24 -1.12682 0.00000 0.00000 -0.00007 -0.00007 -1.12690 D25 1.11762 0.00000 0.00000 -0.00025 -0.00025 1.11737 D26 1.16160 -0.00001 0.00000 -0.00025 -0.00025 1.16135 D27 3.10074 0.00000 0.00000 -0.00003 -0.00003 3.10071 D28 -0.93800 0.00000 0.00000 -0.00021 -0.00021 -0.93821 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.07481 0.00000 0.00000 -0.00002 -0.00002 2.07479 D31 -2.17844 0.00000 0.00000 0.00003 0.00003 -2.17841 D32 -2.07480 0.00000 0.00000 0.00001 0.00001 -2.07479 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.02994 0.00000 0.00000 0.00005 0.00005 2.02999 D35 2.17845 0.00000 0.00000 -0.00004 -0.00004 2.17841 D36 -2.02993 0.00000 0.00000 -0.00006 -0.00006 -2.02999 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.62528 0.00000 0.00000 -0.00003 -0.00003 0.62524 D39 -1.57495 0.00000 0.00000 0.00001 0.00001 -1.57494 D40 2.63991 0.00000 0.00000 0.00000 0.00000 2.63991 D41 0.58472 0.00000 0.00000 0.00005 0.00005 0.58478 D42 -2.98954 0.00000 0.00000 0.00005 0.00005 -2.98948 D43 -1.21081 0.00000 0.00000 -0.00006 -0.00006 -1.21087 D44 -1.51340 0.00000 0.00000 0.00008 0.00008 -1.51332 D45 1.19552 0.00000 0.00000 0.00008 0.00008 1.19560 D46 2.97425 0.00000 0.00000 -0.00003 -0.00003 2.97422 D47 2.76948 0.00000 0.00000 0.00002 0.00002 2.76950 D48 -0.80478 0.00000 0.00000 0.00002 0.00002 -0.80476 D49 0.97395 0.00000 0.00000 -0.00009 -0.00009 0.97386 D50 1.57495 0.00000 0.00000 -0.00001 -0.00001 1.57494 D51 -0.62527 0.00000 0.00000 0.00003 0.00003 -0.62524 D52 -2.63990 0.00000 0.00000 0.00000 0.00000 -2.63991 D53 -0.61771 0.00000 0.00000 -0.00006 -0.00006 -0.61776 D54 2.77756 0.00000 0.00000 -0.00010 -0.00010 2.77746 D55 2.96664 0.00000 0.00000 -0.00006 -0.00006 2.96659 D56 0.07872 0.00000 0.00000 -0.00010 -0.00010 0.07862 D57 1.13145 0.00000 0.00000 -0.00013 -0.00013 1.13133 D58 -1.75647 0.00000 0.00000 -0.00017 -0.00017 -1.75664 D59 1.12682 0.00000 0.00000 0.00008 0.00008 1.12690 D60 3.06597 0.00001 0.00000 0.00029 0.00029 3.06626 D61 -1.11762 0.00000 0.00000 0.00025 0.00025 -1.11737 D62 -0.98317 0.00000 0.00000 0.00008 0.00008 -0.98309 D63 0.95597 0.00001 0.00000 0.00029 0.00029 0.95627 D64 3.05557 0.00000 0.00000 0.00026 0.00026 3.05583 D65 -3.10075 0.00000 0.00000 0.00004 0.00004 -3.10071 D66 -1.16160 0.00001 0.00000 0.00025 0.00025 -1.16135 D67 0.93800 0.00000 0.00000 0.00021 0.00021 0.93821 D68 -0.32057 0.00000 0.00000 -0.00012 -0.00012 -0.32069 D69 0.32056 0.00000 0.00000 0.00013 0.00013 0.32069 D70 -1.29560 0.00000 0.00000 0.00025 0.00025 -1.29535 D71 3.05348 0.00000 0.00000 0.00004 0.00004 3.05351 D72 0.35032 0.00000 0.00000 0.00012 0.00012 0.35044 D73 1.83723 0.00001 0.00000 0.00040 0.00040 1.83763 D74 -0.09687 0.00000 0.00000 0.00018 0.00018 -0.09669 D75 -2.80003 0.00001 0.00000 0.00026 0.00026 -2.79977 D76 0.16008 -0.00001 0.00000 -0.00030 -0.00030 0.15979 D77 -2.98931 0.00000 0.00000 -0.00017 -0.00017 -2.98948 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -1.82034 -0.00001 0.00000 -0.00059 -0.00059 -1.82093 D80 1.79733 -0.00001 0.00000 -0.00051 -0.00051 1.79682 D81 1.82034 0.00001 0.00000 0.00059 0.00059 1.82093 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.66551 0.00000 0.00000 0.00008 0.00008 -2.66543 D84 -1.79733 0.00001 0.00000 0.00051 0.00051 -1.79682 D85 2.66551 0.00000 0.00000 -0.00008 -0.00008 2.66543 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.64263 0.00000 0.00000 -0.00013 -0.00013 -0.64276 D88 -2.36941 -0.00001 0.00000 -0.00051 -0.00051 -2.36992 D89 1.30135 -0.00001 0.00000 -0.00043 -0.00043 1.30092 D90 1.29560 0.00000 0.00000 -0.00025 -0.00025 1.29535 D91 -1.83724 -0.00001 0.00000 -0.00040 -0.00040 -1.83763 D92 -3.05348 0.00000 0.00000 -0.00004 -0.00004 -3.05351 D93 0.09687 0.00000 0.00000 -0.00018 -0.00018 0.09669 D94 -0.35032 0.00000 0.00000 -0.00011 -0.00011 -0.35044 D95 2.80003 -0.00001 0.00000 -0.00026 -0.00026 2.79977 D96 0.64263 0.00000 0.00000 0.00013 0.00013 0.64276 D97 -1.30135 0.00000 0.00000 0.00042 0.00042 -1.30092 D98 2.36942 0.00001 0.00000 0.00051 0.00051 2.36992 D99 -0.16008 0.00001 0.00000 0.00030 0.00030 -0.15979 D100 2.98931 0.00000 0.00000 0.00017 0.00017 2.98948 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001541 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-5.990840D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,16) 2.2685 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5582 -DE/DX = 0.0 ! ! R8 R(3,9) 1.098 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0951 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,10) 1.098 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0951 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3913 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0875 -DE/DX = 0.0 ! ! R15 R(5,17) 2.2685 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0867 -DE/DX = 0.0 ! ! R17 R(13,20) 2.3486 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3486 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4795 -DE/DX = 0.0 ! ! R20 R(15,21) 1.2017 -DE/DX = 0.0 ! ! R21 R(15,23) 1.4 -DE/DX = 0.0 ! ! R22 R(16,17) 1.394 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0817 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4795 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0817 -DE/DX = 0.0 ! ! R26 R(18,22) 1.2017 -DE/DX = 0.0 ! ! R27 R(18,23) 1.4 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5087 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0935 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7784 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6019 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.9662 -DE/DX = 0.0 ! ! A6 A(1,2,16) 98.9754 -DE/DX = 0.0 ! ! A7 A(3,2,8) 116.6239 -DE/DX = 0.0 ! ! A8 A(3,2,16) 94.319 -DE/DX = 0.0 ! ! A9 A(8,2,16) 98.643 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.7736 -DE/DX = 0.0 ! ! A11 A(2,3,9) 106.9946 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.5368 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.3049 -DE/DX = 0.0 ! ! A14 A(4,3,14) 111.2012 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.6877 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.7736 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.3049 -DE/DX = 0.0 ! ! A18 A(3,4,13) 111.2012 -DE/DX = 0.0 ! ! A19 A(5,4,10) 106.9946 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.5368 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.6877 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.6019 -DE/DX = 0.0 ! ! A23 A(4,5,11) 116.6239 -DE/DX = 0.0 ! ! A24 A(4,5,17) 94.319 -DE/DX = 0.0 ! ! A25 A(6,5,11) 118.9662 -DE/DX = 0.0 ! ! A26 A(6,5,17) 98.9754 -DE/DX = 0.0 ! ! A27 A(11,5,17) 98.643 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5087 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.7784 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.0934 -DE/DX = 0.0 ! ! A31 A(4,13,20) 100.7866 -DE/DX = 0.0 ! ! A32 A(3,14,19) 100.7865 -DE/DX = 0.0 ! ! A33 A(16,15,21) 130.7729 -DE/DX = 0.0 ! ! A34 A(16,15,23) 107.4378 -DE/DX = 0.0 ! ! A35 A(21,15,23) 121.7874 -DE/DX = 0.0 ! ! A36 A(2,16,15) 97.8433 -DE/DX = 0.0 ! ! A37 A(2,16,17) 107.1414 -DE/DX = 0.0 ! ! A38 A(2,16,19) 89.7768 -DE/DX = 0.0 ! ! A39 A(15,16,17) 107.4963 -DE/DX = 0.0 ! ! A40 A(15,16,19) 120.0202 -DE/DX = 0.0 ! ! A41 A(17,16,19) 126.6747 -DE/DX = 0.0 ! ! A42 A(5,17,16) 107.1413 -DE/DX = 0.0 ! ! A43 A(5,17,18) 97.8434 -DE/DX = 0.0 ! ! A44 A(5,17,20) 89.7768 -DE/DX = 0.0 ! ! A45 A(16,17,18) 107.4963 -DE/DX = 0.0 ! ! A46 A(16,17,20) 126.6747 -DE/DX = 0.0 ! ! A47 A(18,17,20) 120.0202 -DE/DX = 0.0 ! ! A48 A(17,18,22) 130.7729 -DE/DX = 0.0 ! ! A49 A(17,18,23) 107.4378 -DE/DX = 0.0 ! ! A50 A(22,18,23) 121.7874 -DE/DX = 0.0 ! ! A51 A(14,19,16) 103.1988 -DE/DX = 0.0 ! ! A52 A(13,20,17) 103.1987 -DE/DX = 0.0 ! ! A53 A(15,23,18) 109.2826 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 35.3921 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.976 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -64.8275 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -159.1421 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -4.5102 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 100.6383 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.5128 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.5127 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.5025 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 86.7112 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -158.68 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 171.2877 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -68.4986 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 46.1102 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 69.3739 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -170.4124 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -55.8036 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -54.7735 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 56.3315 -DE/DX = 0.0 ! ! D22 D(1,2,16,19) -175.0715 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -175.6672 -DE/DX = 0.0 ! ! D24 D(3,2,16,17) -64.5622 -DE/DX = 0.0 ! ! D25 D(3,2,16,19) 64.0348 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 66.5546 -DE/DX = 0.0 ! ! D27 D(8,2,16,17) 177.6596 -DE/DX = 0.0 ! ! D28 D(8,2,16,19) -53.7435 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0002 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 118.8777 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.8154 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -118.8773 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0002 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 116.3071 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.8158 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -116.3067 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0002 -DE/DX = 0.0 ! ! D38 D(2,3,14,19) 35.8257 -DE/DX = 0.0 ! ! D39 D(4,3,14,19) -90.2379 -DE/DX = 0.0 ! ! D40 D(9,3,14,19) 151.2556 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 33.5023 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) -171.2879 -DE/DX = 0.0 ! ! D43 D(3,4,5,17) -69.3741 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -86.7115 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 68.4984 -DE/DX = 0.0 ! ! D46 D(10,4,5,17) 170.4121 -DE/DX = 0.0 ! ! D47 D(13,4,5,6) 158.6797 -DE/DX = 0.0 ! ! D48 D(13,4,5,11) -46.1105 -DE/DX = 0.0 ! ! D49 D(13,4,5,17) 55.8033 -DE/DX = 0.0 ! ! D50 D(3,4,13,20) 90.2382 -DE/DX = 0.0 ! ! D51 D(5,4,13,20) -35.8254 -DE/DX = 0.0 ! ! D52 D(10,4,13,20) -151.2553 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -35.392 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 159.1422 -DE/DX = 0.0 ! ! D55 D(11,5,6,1) 169.9761 -DE/DX = 0.0 ! ! D56 D(11,5,6,12) 4.5103 -DE/DX = 0.0 ! ! D57 D(17,5,6,1) 64.8275 -DE/DX = 0.0 ! ! D58 D(17,5,6,12) -100.6383 -DE/DX = 0.0 ! ! D59 D(4,5,17,16) 64.562 -DE/DX = 0.0 ! ! D60 D(4,5,17,18) 175.6671 -DE/DX = 0.0 ! ! D61 D(4,5,17,20) -64.035 -DE/DX = 0.0 ! ! D62 D(6,5,17,16) -56.3317 -DE/DX = 0.0 ! ! D63 D(6,5,17,18) 54.7733 -DE/DX = 0.0 ! ! D64 D(6,5,17,20) 175.0713 -DE/DX = 0.0 ! ! D65 D(11,5,17,16) -177.6597 -DE/DX = 0.0 ! ! D66 D(11,5,17,18) -66.5547 -DE/DX = 0.0 ! ! D67 D(11,5,17,20) 53.7433 -DE/DX = 0.0 ! ! D68 D(4,13,20,17) -18.3674 -DE/DX = 0.0 ! ! D69 D(3,14,19,16) 18.3669 -DE/DX = 0.0 ! ! D70 D(21,15,16,2) -74.2325 -DE/DX = 0.0 ! ! D71 D(21,15,16,17) 174.9514 -DE/DX = 0.0 ! ! D72 D(21,15,16,19) 20.0719 -DE/DX = 0.0 ! ! D73 D(23,15,16,2) 105.2658 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) -5.5502 -DE/DX = 0.0 ! ! D75 D(23,15,16,19) -160.4298 -DE/DX = 0.0 ! ! D76 D(16,15,23,18) 9.1721 -DE/DX = 0.0 ! ! D77 D(21,15,23,18) -171.2749 -DE/DX = 0.0 ! ! D78 D(2,16,17,5) 0.0001 -DE/DX = 0.0 ! ! D79 D(2,16,17,18) -104.2977 -DE/DX = 0.0 ! ! D80 D(2,16,17,20) 102.9797 -DE/DX = 0.0 ! ! D81 D(15,16,17,5) 104.2978 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D83 D(15,16,17,20) -152.7226 -DE/DX = 0.0 ! ! D84 D(19,16,17,5) -102.9795 -DE/DX = 0.0 ! ! D85 D(19,16,17,18) 152.7227 -DE/DX = 0.0 ! ! D86 D(19,16,17,20) 0.0001 -DE/DX = 0.0 ! ! D87 D(2,16,19,14) -36.8197 -DE/DX = 0.0 ! ! D88 D(15,16,19,14) -135.7573 -DE/DX = 0.0 ! ! D89 D(17,16,19,14) 74.5619 -DE/DX = 0.0 ! ! D90 D(5,17,18,22) 74.2325 -DE/DX = 0.0 ! ! D91 D(5,17,18,23) -105.2659 -DE/DX = 0.0 ! ! D92 D(16,17,18,22) -174.9515 -DE/DX = 0.0 ! ! D93 D(16,17,18,23) 5.5502 -DE/DX = 0.0 ! ! D94 D(20,17,18,22) -20.072 -DE/DX = 0.0 ! ! D95 D(20,17,18,23) 160.4297 -DE/DX = 0.0 ! ! D96 D(5,17,20,13) 36.82 -DE/DX = 0.0 ! ! D97 D(16,17,20,13) -74.5616 -DE/DX = 0.0 ! ! D98 D(18,17,20,13) 135.7576 -DE/DX = 0.0 ! ! D99 D(17,18,23,15) -9.1721 -DE/DX = 0.0 ! ! 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THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 15 minutes 31.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 15:28:28 2013.