Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8076. 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 15-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Exo\WLT_exerci se 2_exo product_frozen_TS_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- WLT_exercise 2_exo product_frozen_TS_opt ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02333 0.70351 -0.70237 C 2.02357 -0.70281 -0.70269 C 1.0944 -1.35481 0.10072 C 1.0939 1.35481 0.10133 C -0.62825 0.70063 -0.99608 C -0.62819 -0.70023 -0.99641 C 0.70322 -0.77084 1.43426 C 0.70301 0.77013 1.43463 O -1.69743 1.16499 -0.19856 O -1.69722 -1.16506 -0.19899 C -2.3613 -0.00019 0.35911 H -0.28842 1.15979 1.74158 H 1.42168 1.14182 2.19473 H -0.28815 -1.16091 1.74088 H 1.42188 -1.14269 2.19428 H 2.6179 1.24888 -1.42834 H 2.61831 -1.24766 -1.42892 H 0.93507 -2.42863 0.00754 H 0.93437 2.42867 0.00875 H -0.36811 1.41689 -1.75209 H -0.36784 -1.41622 -1.75259 H -2.21829 -0.00039 1.44732 H -3.40327 -0.00023 0.01223 Add virtual bond connecting atoms C5 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C6 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H12 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,6) 2.1446 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1443 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4009 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.4124 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.4124 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.0734 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.541 calculate D2E/DX2 analytically ! ! R18 R(7,14) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(7,15) 1.1101 calculate D2E/DX2 analytically ! ! R20 R(8,12) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(8,13) 1.1101 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.4524 calculate D2E/DX2 analytically ! ! R24 R(11,22) 1.0976 calculate D2E/DX2 analytically ! ! R25 R(11,23) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(12,22) 2.2709 calculate D2E/DX2 analytically ! ! R27 R(14,22) 2.2712 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.942 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.1481 calculate D2E/DX2 analytically ! ! A3 A(4,1,16) 121.1553 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9435 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 120.1481 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 121.154 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 95.6254 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.1878 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 120.6885 calculate D2E/DX2 analytically ! ! A10 A(6,3,7) 97.2315 calculate D2E/DX2 analytically ! ! A11 A(6,3,18) 98.0247 calculate D2E/DX2 analytically ! ! A12 A(7,3,18) 114.8026 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 95.6301 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 120.1863 calculate D2E/DX2 analytically ! ! A15 A(1,4,19) 120.6855 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 97.2427 calculate D2E/DX2 analytically ! ! A17 A(5,4,19) 98.0249 calculate D2E/DX2 analytically ! ! A18 A(8,4,19) 114.8005 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.7685 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 102.6316 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 87.8359 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 109.2044 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 131.8432 calculate D2E/DX2 analytically ! ! A24 A(9,5,20) 111.2082 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 107.7657 calculate D2E/DX2 analytically ! ! A26 A(3,6,10) 102.6308 calculate D2E/DX2 analytically ! ! A27 A(3,6,21) 87.821 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 109.2055 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 131.8508 calculate D2E/DX2 analytically ! ! A30 A(10,6,21) 111.2104 calculate D2E/DX2 analytically ! ! A31 A(3,7,8) 112.8075 calculate D2E/DX2 analytically ! ! A32 A(3,7,14) 109.903 calculate D2E/DX2 analytically ! ! A33 A(3,7,15) 107.9322 calculate D2E/DX2 analytically ! ! A34 A(8,7,14) 110.59 calculate D2E/DX2 analytically ! ! A35 A(8,7,15) 109.5656 calculate D2E/DX2 analytically ! ! A36 A(14,7,15) 105.7652 calculate D2E/DX2 analytically ! ! A37 A(4,8,7) 112.8068 calculate D2E/DX2 analytically ! ! A38 A(4,8,12) 109.9057 calculate D2E/DX2 analytically ! ! A39 A(4,8,13) 107.9308 calculate D2E/DX2 analytically ! ! A40 A(7,8,12) 110.5898 calculate D2E/DX2 analytically ! ! A41 A(7,8,13) 109.566 calculate D2E/DX2 analytically ! ! A42 A(12,8,13) 105.7643 calculate D2E/DX2 analytically ! ! A43 A(5,9,11) 107.4018 calculate D2E/DX2 analytically ! ! A44 A(6,10,11) 107.4022 calculate D2E/DX2 analytically ! ! A45 A(9,11,10) 106.6726 calculate D2E/DX2 analytically ! ! A46 A(9,11,22) 108.7405 calculate D2E/DX2 analytically ! ! A47 A(9,11,23) 108.206 calculate D2E/DX2 analytically ! ! A48 A(10,11,22) 108.7397 calculate D2E/DX2 analytically ! ! A49 A(10,11,23) 108.2058 calculate D2E/DX2 analytically ! ! A50 A(22,11,23) 115.8997 calculate D2E/DX2 analytically ! ! A51 A(8,12,22) 122.9943 calculate D2E/DX2 analytically ! ! A52 A(7,14,22) 122.9852 calculate D2E/DX2 analytically ! ! A53 A(11,22,12) 103.8343 calculate D2E/DX2 analytically ! ! A54 A(11,22,14) 103.8258 calculate D2E/DX2 analytically ! ! A55 A(12,22,14) 61.4514 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0018 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) 170.1651 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -170.167 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,17) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -66.4666 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 35.2986 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,19) -169.2708 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,5) 103.5946 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,8) -154.6401 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,19) 0.7905 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,6) 66.457 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -35.2924 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,18) 169.2587 calculate D2E/DX2 analytically ! ! D14 D(17,2,3,6) -103.6059 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,7) 154.6447 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,18) -0.8042 calculate D2E/DX2 analytically ! ! D17 D(2,3,6,5) -58.2582 calculate D2E/DX2 analytically ! ! D18 D(2,3,6,10) -173.4593 calculate D2E/DX2 analytically ! ! D19 D(2,3,6,21) 75.2864 calculate D2E/DX2 analytically ! ! D20 D(7,3,6,5) 63.1962 calculate D2E/DX2 analytically ! ! D21 D(7,3,6,10) -52.005 calculate D2E/DX2 analytically ! ! D22 D(7,3,6,21) -163.2592 calculate D2E/DX2 analytically ! ! D23 D(18,3,6,5) 179.6148 calculate D2E/DX2 analytically ! ! D24 D(18,3,6,10) 64.4137 calculate D2E/DX2 analytically ! ! D25 D(18,3,6,21) -46.8406 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,8) 33.6178 calculate D2E/DX2 analytically ! ! D27 D(2,3,7,14) 157.5348 calculate D2E/DX2 analytically ! ! D28 D(2,3,7,15) -87.5754 calculate D2E/DX2 analytically ! ! D29 D(6,3,7,8) -67.2257 calculate D2E/DX2 analytically ! ! D30 D(6,3,7,14) 56.6913 calculate D2E/DX2 analytically ! ! D31 D(6,3,7,15) 171.5811 calculate D2E/DX2 analytically ! ! D32 D(18,3,7,8) -169.5624 calculate D2E/DX2 analytically ! ! D33 D(18,3,7,14) -45.6454 calculate D2E/DX2 analytically ! ! D34 D(18,3,7,15) 69.2444 calculate D2E/DX2 analytically ! ! D35 D(1,4,5,6) 58.2684 calculate D2E/DX2 analytically ! ! D36 D(1,4,5,9) 173.4698 calculate D2E/DX2 analytically ! ! D37 D(1,4,5,20) -75.2747 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) -63.1875 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,9) 52.0138 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,20) 163.2693 calculate D2E/DX2 analytically ! ! D41 D(19,4,5,6) -179.6065 calculate D2E/DX2 analytically ! ! D42 D(19,4,5,9) -64.4052 calculate D2E/DX2 analytically ! ! D43 D(19,4,5,20) 46.8503 calculate D2E/DX2 analytically ! ! D44 D(1,4,8,7) -33.6282 calculate D2E/DX2 analytically ! ! D45 D(1,4,8,12) -157.5465 calculate D2E/DX2 analytically ! ! D46 D(1,4,8,13) 87.564 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,7) 67.2275 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,12) -56.6909 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,13) -171.5803 calculate D2E/DX2 analytically ! ! D50 D(19,4,8,7) 169.5695 calculate D2E/DX2 analytically ! ! D51 D(19,4,8,12) 45.6511 calculate D2E/DX2 analytically ! ! D52 D(19,4,8,13) -69.2383 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,3) -0.0055 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,10) 110.7733 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) -103.502 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,3) -110.7862 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,10) -0.0073 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,21) 145.7173 calculate D2E/DX2 analytically ! ! D59 D(20,5,6,3) 103.5112 calculate D2E/DX2 analytically ! ! D60 D(20,5,6,10) -145.7099 calculate D2E/DX2 analytically ! ! D61 D(20,5,6,21) 0.0147 calculate D2E/DX2 analytically ! ! D62 D(4,5,9,11) -112.0756 calculate D2E/DX2 analytically ! ! D63 D(6,5,9,11) 2.081 calculate D2E/DX2 analytically ! ! D64 D(20,5,9,11) 155.3193 calculate D2E/DX2 analytically ! ! D65 D(3,6,10,11) 112.0842 calculate D2E/DX2 analytically ! ! D66 D(5,6,10,11) -2.0693 calculate D2E/DX2 analytically ! ! D67 D(21,6,10,11) -155.3269 calculate D2E/DX2 analytically ! ! D68 D(3,7,8,4) 0.006 calculate D2E/DX2 analytically ! ! D69 D(3,7,8,12) 123.5464 calculate D2E/DX2 analytically ! ! D70 D(3,7,8,13) -120.2524 calculate D2E/DX2 analytically ! ! D71 D(14,7,8,4) -123.5315 calculate D2E/DX2 analytically ! ! D72 D(14,7,8,12) 0.0089 calculate D2E/DX2 analytically ! ! D73 D(14,7,8,13) 116.2102 calculate D2E/DX2 analytically ! ! D74 D(15,7,8,4) 120.2663 calculate D2E/DX2 analytically ! ! D75 D(15,7,8,12) -116.1933 calculate D2E/DX2 analytically ! ! D76 D(15,7,8,13) 0.008 calculate D2E/DX2 analytically ! ! D77 D(3,7,14,22) -98.6633 calculate D2E/DX2 analytically ! ! D78 D(8,7,14,22) 26.535 calculate D2E/DX2 analytically ! ! D79 D(15,7,14,22) 145.0755 calculate D2E/DX2 analytically ! ! D80 D(4,8,12,22) 98.6428 calculate D2E/DX2 analytically ! ! D81 D(7,8,12,22) -26.5564 calculate D2E/DX2 analytically ! ! D82 D(13,8,12,22) -145.0968 calculate D2E/DX2 analytically ! ! D83 D(5,9,11,10) -3.2851 calculate D2E/DX2 analytically ! ! D84 D(5,9,11,22) 113.8283 calculate D2E/DX2 analytically ! ! D85 D(5,9,11,23) -119.506 calculate D2E/DX2 analytically ! ! D86 D(6,10,11,9) 3.2808 calculate D2E/DX2 analytically ! ! D87 D(6,10,11,22) -113.8332 calculate D2E/DX2 analytically ! ! D88 D(6,10,11,23) 119.5018 calculate D2E/DX2 analytically ! ! D89 D(9,11,22,12) -26.1512 calculate D2E/DX2 analytically ! ! D90 D(9,11,22,14) -89.647 calculate D2E/DX2 analytically ! ! D91 D(10,11,22,12) 89.6356 calculate D2E/DX2 analytically ! ! D92 D(10,11,22,14) 26.1398 calculate D2E/DX2 analytically ! ! D93 D(23,11,22,12) -148.2582 calculate D2E/DX2 analytically ! ! D94 D(23,11,22,14) 148.246 calculate D2E/DX2 analytically ! ! D95 D(8,12,22,11) -69.2788 calculate D2E/DX2 analytically ! ! D96 D(8,12,22,14) 29.1278 calculate D2E/DX2 analytically ! ! D97 D(7,14,22,11) 69.3031 calculate D2E/DX2 analytically ! ! D98 D(7,14,22,12) -29.1177 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 2.023333 0.703512 -0.702366 2 6 0 2.023565 -0.702814 -0.702685 3 6 0 1.094403 -1.354807 0.100718 4 6 0 1.093899 1.354814 0.101332 5 6 0 -0.628245 0.700628 -0.996083 6 6 0 -0.628194 -0.700225 -0.996413 7 6 0 0.703215 -0.770838 1.434259 8 6 0 0.703009 0.770128 1.434627 9 8 0 -1.697434 1.164991 -0.198557 10 8 0 -1.697220 -1.165060 -0.198989 11 6 0 -2.361302 -0.000193 0.359110 12 1 0 -0.288415 1.159787 1.741583 13 1 0 1.421675 1.141817 2.194728 14 1 0 -0.288154 -1.160912 1.740875 15 1 0 1.421875 -1.142690 2.194283 16 1 0 2.617903 1.248876 -1.428344 17 1 0 2.618314 -1.247655 -1.428915 18 1 0 0.935068 -2.428633 0.007543 19 1 0 0.934368 2.428670 0.008752 20 1 0 -0.368106 1.416894 -1.752086 21 1 0 -0.367841 -1.416217 -1.752592 22 1 0 -2.218291 -0.000389 1.447320 23 1 0 -3.403270 -0.000225 0.012233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406326 0.000000 3 C 2.396775 1.390645 0.000000 4 C 1.390673 2.396780 2.709621 0.000000 5 C 2.667798 3.014602 2.897465 2.144309 0.000000 6 C 3.014554 2.667978 2.144648 2.897211 1.400853 7 C 2.912316 2.512863 1.507441 2.539237 3.137604 8 C 2.512853 2.912306 2.539262 1.507424 2.772259 9 O 3.782974 4.193885 3.772705 2.813806 1.412390 10 O 4.193741 3.783070 2.814070 3.772307 2.293220 11 C 4.565847 4.565977 3.720705 3.720337 2.308936 12 H 3.394886 3.845644 3.305723 2.153892 2.796628 13 H 2.991197 3.487110 3.274922 2.129580 3.818127 14 H 3.845579 3.394832 2.153874 3.305609 3.327451 15 H 3.487232 2.991312 2.129612 3.274987 4.216545 16 H 1.085348 2.165390 3.382048 2.161879 3.320377 17 H 2.165393 1.085352 2.161843 3.382062 3.810944 18 H 3.390962 2.160486 1.089574 3.787941 3.639160 19 H 2.160487 3.390971 3.787977 1.089582 2.537239 20 H 2.707362 3.363703 3.640624 2.361455 1.073429 21 H 3.363620 2.707410 2.361501 3.640375 2.262996 22 H 4.807078 4.807210 3.823837 3.823462 2.998314 23 H 5.518507 5.518630 4.698062 4.697723 3.034577 6 7 8 9 10 6 C 0.000000 7 C 2.772328 0.000000 8 C 3.137514 1.540966 0.000000 9 O 2.293225 3.489504 2.930074 0.000000 10 O 1.412364 2.930017 3.489234 2.330051 0.000000 11 C 2.308928 3.337829 3.337684 1.452366 1.452375 12 H 3.327419 2.192052 1.108593 2.397813 3.339980 13 H 4.216451 2.180080 1.110129 3.931563 4.558406 14 H 2.796535 1.108595 2.192056 3.340253 2.397615 15 H 3.818259 1.110127 2.180073 4.558636 3.931540 16 H 3.810867 3.992464 3.477445 4.487933 5.094967 17 H 3.320625 3.477459 3.992457 5.095127 4.488137 18 H 2.537540 2.199445 3.510341 4.459448 2.927151 19 H 3.638948 3.510321 2.199411 2.926815 4.459070 20 H 2.262936 4.010822 3.423556 2.060102 3.293196 21 H 1.073422 3.423404 4.010635 3.293247 2.060100 22 H 2.998335 3.021417 3.021233 2.082862 2.082860 23 H 3.034537 4.413527 4.413409 2.076545 2.076550 11 12 13 14 15 11 C 0.000000 12 H 2.748390 0.000000 13 H 4.357132 1.769201 0.000000 14 H 2.748542 2.320699 2.903801 0.000000 15 H 4.357245 2.903692 2.284507 1.769212 0.000000 16 H 5.435775 4.301518 3.816946 4.929117 4.502610 17 H 5.435970 4.929189 4.502478 4.301471 3.817073 18 H 4.109377 4.169000 4.215291 2.471402 2.583111 19 H 4.108962 2.471430 2.583012 4.168922 4.215308 20 H 3.230807 3.504023 4.342387 4.341918 5.032825 21 H 3.230835 4.341816 5.032618 3.503690 4.342318 22 H 1.097567 2.270907 3.887494 2.271215 3.887623 23 H 1.098190 3.746812 5.417346 3.746911 5.417434 16 17 18 19 20 16 H 0.000000 17 H 2.496531 0.000000 18 H 4.291594 2.508274 0.000000 19 H 2.508276 4.291611 4.857303 0.000000 20 H 3.008204 4.015341 4.425227 2.412608 0.000000 21 H 4.015286 3.008372 2.412599 4.425069 2.833111 22 H 5.763582 5.763779 4.232375 4.231910 3.958292 23 H 6.315856 6.316048 4.971757 4.971383 3.785930 21 22 23 21 H 0.000000 22 H 3.958304 0.000000 23 H 3.785957 1.861088 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023333 0.703512 -0.702366 2 6 0 2.023565 -0.702814 -0.702685 3 6 0 1.094403 -1.354807 0.100718 4 6 0 1.093899 1.354814 0.101332 5 6 0 -0.628245 0.700628 -0.996083 6 6 0 -0.628194 -0.700225 -0.996413 7 6 0 0.703215 -0.770838 1.434259 8 6 0 0.703009 0.770128 1.434627 9 8 0 -1.697434 1.164991 -0.198557 10 8 0 -1.697220 -1.165060 -0.198989 11 6 0 -2.361302 -0.000193 0.359110 12 1 0 -0.288415 1.159787 1.741583 13 1 0 1.421675 1.141817 2.194728 14 1 0 -0.288154 -1.160912 1.740875 15 1 0 1.421875 -1.142690 2.194283 16 1 0 2.617903 1.248876 -1.428344 17 1 0 2.618314 -1.247655 -1.428915 18 1 0 0.935068 -2.428633 0.007543 19 1 0 0.934368 2.428670 0.008752 20 1 0 -0.368106 1.416894 -1.752086 21 1 0 -0.367841 -1.416217 -1.752592 22 1 0 -2.218291 -0.000389 1.447320 23 1 0 -3.403270 -0.000225 0.012233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000316 1.0978184 1.0231999 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3659739420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543300544717E-02 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201404 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201339 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080833 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080759 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993083 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993111 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.258247 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.258266 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425849 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.425821 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.791315 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857457 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862201 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862205 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857863 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857868 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870176 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870179 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823259 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.823247 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876217 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871846 Mulliken charges: 1 1 C -0.201404 2 C -0.201339 3 C -0.080833 4 C -0.080759 5 C 0.006917 6 C 0.006889 7 C -0.258247 8 C -0.258266 9 O -0.425849 10 O -0.425821 11 C 0.208685 12 H 0.142543 13 H 0.137799 14 H 0.142548 15 H 0.137795 16 H 0.142137 17 H 0.142132 18 H 0.129824 19 H 0.129821 20 H 0.176741 21 H 0.176753 22 H 0.123783 23 H 0.128154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059267 2 C -0.059207 3 C 0.048991 4 C 0.049062 5 C 0.183658 6 C 0.183642 7 C 0.022096 8 C 0.022076 9 O -0.425849 10 O -0.425821 11 C 0.460621 APT charges: 1 1 C -0.201404 2 C -0.201339 3 C -0.080833 4 C -0.080759 5 C 0.006917 6 C 0.006889 7 C -0.258247 8 C -0.258266 9 O -0.425849 10 O -0.425821 11 C 0.208685 12 H 0.142543 13 H 0.137799 14 H 0.142548 15 H 0.137795 16 H 0.142137 17 H 0.142132 18 H 0.129824 19 H 0.129821 20 H 0.176741 21 H 0.176753 22 H 0.123783 23 H 0.128154 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059267 2 C -0.059207 3 C 0.048991 4 C 0.049062 5 C 0.183658 6 C 0.183642 7 C 0.022096 8 C 0.022076 9 O -0.425849 10 O -0.425821 11 C 0.460621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= -0.0002 Z= 0.2348 Tot= 0.2444 N-N= 3.833659739420D+02 E-N=-6.904656861204D+02 KE=-3.754911041459D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.515 0.005 83.840 -10.166 0.006 46.268 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 0.000000824 0.000002753 0.000001814 2 6 0.000004558 -0.000002252 -0.000005839 3 6 -0.000011466 0.000001253 0.000013263 4 6 0.000002551 0.000007996 -0.000008131 5 6 0.000000690 0.000003073 -0.000004144 6 6 0.000001295 -0.000006648 -0.000001132 7 6 0.000001337 -0.000003657 -0.000004961 8 6 0.000000064 -0.000006223 0.000005951 9 8 0.000000645 0.000000496 0.000001829 10 8 -0.000003290 -0.000002564 0.000000515 11 6 -0.000002298 -0.000000239 -0.000000076 12 1 0.000000311 0.000000324 -0.000000504 13 1 0.000000389 -0.000000886 0.000000429 14 1 0.000000284 0.000000441 0.000001440 15 1 0.000000170 -0.000000582 -0.000001423 16 1 -0.000000474 0.000000875 0.000001937 17 1 -0.000000086 0.000000736 0.000000003 18 1 0.000004695 -0.000000769 0.000000978 19 1 0.000001743 0.000001887 -0.000001829 20 1 -0.000000920 0.000002999 -0.000000448 21 1 -0.000000740 0.000001046 0.000000228 22 1 -0.000000370 -0.000000215 0.000000429 23 1 0.000000088 0.000000155 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013263 RMS 0.000003383 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008392 RMS 0.000001485 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 --- -0.09982 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02983 0.03118 Eigenvalues --- 0.03182 0.03705 0.03859 0.03949 0.04551 Eigenvalues --- 0.04591 0.04626 0.04841 0.05331 0.05375 Eigenvalues --- 0.06061 0.06232 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10241 0.10605 0.12985 0.15255 Eigenvalues --- 0.18455 0.20153 0.22597 0.22809 0.23486 Eigenvalues --- 0.24132 0.24921 0.26028 0.26082 0.26379 Eigenvalues --- 0.26565 0.26634 0.27614 0.28282 0.29315 Eigenvalues --- 0.30181 0.32430 0.32622 0.34101 0.40548 Eigenvalues --- 0.48186 0.48692 0.58003 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R1 R2 1 0.57755 0.57740 -0.16466 0.16172 -0.14558 R4 D58 D60 D64 D67 1 -0.14554 0.14386 -0.14386 0.11832 -0.11829 RFO step: Lambda0=6.832839849D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007760 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R2 2.62799 0.00000 0.00000 -0.00002 -0.00002 2.62797 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 2.62794 0.00001 0.00000 0.00003 0.00003 2.62797 R5 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R6 4.05280 0.00000 0.00000 -0.00031 -0.00031 4.05249 R7 2.84865 -0.00001 0.00000 -0.00002 -0.00002 2.84863 R8 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R9 4.05216 0.00000 0.00000 0.00033 0.00033 4.05249 R10 2.84862 0.00001 0.00000 0.00002 0.00002 2.84863 R11 2.05901 0.00000 0.00000 -0.00001 -0.00001 2.05901 R12 2.64723 0.00001 0.00000 0.00001 0.00001 2.64724 R13 2.66903 0.00000 0.00000 -0.00002 -0.00002 2.66901 R14 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R15 2.66898 0.00000 0.00000 0.00003 0.00003 2.66901 R16 2.02847 0.00000 0.00000 0.00001 0.00001 2.02848 R17 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R18 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R19 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R20 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R21 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R22 2.74457 0.00000 0.00000 0.00001 0.00001 2.74458 R23 2.74459 0.00000 0.00000 -0.00001 -0.00001 2.74458 R24 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R25 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R26 4.29139 0.00000 0.00000 0.00054 0.00054 4.29193 R27 4.29197 0.00000 0.00000 -0.00004 -0.00004 4.29193 A1 2.05848 0.00000 0.00000 0.00002 0.00002 2.05849 A2 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A3 2.11456 0.00000 0.00000 -0.00002 -0.00002 2.11454 A4 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A5 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A6 2.11454 0.00000 0.00000 0.00001 0.00001 2.11454 A7 1.66898 0.00000 0.00000 0.00004 0.00004 1.66902 A8 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A9 2.10641 0.00000 0.00000 -0.00005 -0.00005 2.10636 A10 1.69701 0.00000 0.00000 0.00010 0.00010 1.69711 A11 1.71085 0.00000 0.00000 0.00005 0.00005 1.71090 A12 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A13 1.66906 0.00000 0.00000 -0.00004 -0.00004 1.66902 A14 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A15 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A16 1.69721 0.00000 0.00000 -0.00010 -0.00010 1.69711 A17 1.71086 0.00000 0.00000 0.00005 0.00005 1.71090 A18 2.00365 0.00000 0.00000 0.00004 0.00004 2.00368 A19 1.88091 0.00000 0.00000 -0.00002 -0.00002 1.88089 A20 1.79126 0.00000 0.00000 -0.00001 -0.00001 1.79125 A21 1.53303 0.00000 0.00000 -0.00013 -0.00013 1.53290 A22 1.90598 0.00000 0.00000 0.00001 0.00001 1.90598 A23 2.30110 0.00000 0.00000 0.00008 0.00008 2.30118 A24 1.94095 0.00000 0.00000 0.00001 0.00001 1.94096 A25 1.88087 0.00000 0.00000 0.00003 0.00003 1.88089 A26 1.79125 0.00000 0.00000 0.00001 0.00001 1.79125 A27 1.53276 0.00000 0.00000 0.00013 0.00013 1.53290 A28 1.90600 0.00000 0.00000 -0.00001 -0.00001 1.90598 A29 2.30123 0.00000 0.00000 -0.00005 -0.00005 2.30118 A30 1.94099 0.00000 0.00000 -0.00003 -0.00003 1.94096 A31 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A32 1.91817 0.00000 0.00000 0.00003 0.00003 1.91820 A33 1.88377 0.00000 0.00000 -0.00002 -0.00002 1.88375 A34 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A35 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A36 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84595 A37 1.96885 0.00000 0.00000 0.00001 0.00001 1.96886 A38 1.91822 0.00000 0.00000 -0.00002 -0.00002 1.91820 A39 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A40 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A41 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A42 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A43 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A44 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A45 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A46 1.89788 0.00000 0.00000 -0.00001 -0.00001 1.89787 A47 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A48 1.89787 0.00000 0.00000 0.00001 0.00001 1.89787 A49 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A50 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A51 2.14666 0.00000 0.00000 -0.00006 -0.00006 2.14660 A52 2.14650 0.00000 0.00000 0.00010 0.00010 2.14660 A53 1.81225 0.00000 0.00000 -0.00012 -0.00012 1.81213 A54 1.81210 0.00000 0.00000 0.00003 0.00003 1.81213 A55 1.07253 0.00000 0.00000 -0.00007 -0.00007 1.07246 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 2.96994 0.00000 0.00000 0.00003 0.00003 2.96997 D3 -2.96998 0.00000 0.00000 0.00000 0.00000 -2.96997 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.16006 0.00000 0.00000 0.00009 0.00009 -1.15998 D6 0.61608 0.00000 0.00000 -0.00006 -0.00006 0.61602 D7 -2.95433 0.00000 0.00000 0.00006 0.00006 -2.95427 D8 1.80807 0.00000 0.00000 0.00012 0.00012 1.80818 D9 -2.69898 0.00000 0.00000 -0.00002 -0.00002 -2.69900 D10 0.01380 0.00000 0.00000 0.00009 0.00009 0.01389 D11 1.15989 0.00000 0.00000 0.00008 0.00008 1.15998 D12 -0.61597 0.00000 0.00000 -0.00005 -0.00005 -0.61602 D13 2.95412 0.00000 0.00000 0.00015 0.00015 2.95427 D14 -1.80826 0.00000 0.00000 0.00008 0.00008 -1.80818 D15 2.69906 0.00000 0.00000 -0.00006 -0.00006 2.69900 D16 -0.01404 0.00000 0.00000 0.00015 0.00015 -0.01389 D17 -1.01680 0.00000 0.00000 -0.00009 -0.00009 -1.01688 D18 -3.02744 0.00000 0.00000 -0.00009 -0.00009 -3.02752 D19 1.31400 0.00000 0.00000 -0.00009 -0.00009 1.31391 D20 1.10298 0.00000 0.00000 -0.00008 -0.00008 1.10290 D21 -0.90766 0.00000 0.00000 -0.00008 -0.00008 -0.90774 D22 -2.84941 0.00000 0.00000 -0.00008 -0.00008 -2.84949 D23 3.13487 0.00000 0.00000 -0.00005 -0.00005 3.13482 D24 1.12423 0.00000 0.00000 -0.00005 -0.00005 1.12418 D25 -0.81752 0.00000 0.00000 -0.00005 -0.00005 -0.81757 D26 0.58674 0.00000 0.00000 0.00009 0.00009 0.58683 D27 2.74950 0.00000 0.00000 0.00011 0.00011 2.74961 D28 -1.52848 0.00000 0.00000 0.00010 0.00010 -1.52837 D29 -1.17331 0.00000 0.00000 -0.00001 -0.00001 -1.17332 D30 0.98945 0.00000 0.00000 0.00000 0.00000 0.98945 D31 2.99466 0.00000 0.00000 0.00000 0.00000 2.99466 D32 -2.95942 0.00000 0.00000 -0.00011 -0.00011 -2.95954 D33 -0.79666 0.00000 0.00000 -0.00010 -0.00010 -0.79676 D34 1.20854 0.00000 0.00000 -0.00010 -0.00010 1.20844 D35 1.01698 0.00000 0.00000 -0.00009 -0.00009 1.01688 D36 3.02762 0.00000 0.00000 -0.00010 -0.00010 3.02752 D37 -1.31379 0.00000 0.00000 -0.00012 -0.00012 -1.31391 D38 -1.10283 0.00000 0.00000 -0.00007 -0.00007 -1.10290 D39 0.90781 0.00000 0.00000 -0.00007 -0.00007 0.90774 D40 2.84959 0.00000 0.00000 -0.00009 -0.00009 2.84949 D41 -3.13473 0.00000 0.00000 -0.00009 -0.00009 -3.13482 D42 -1.12408 0.00000 0.00000 -0.00010 -0.00010 -1.12418 D43 0.81769 0.00000 0.00000 -0.00012 -0.00012 0.81757 D44 -0.58692 0.00000 0.00000 0.00009 0.00009 -0.58683 D45 -2.74971 0.00000 0.00000 0.00010 0.00010 -2.74961 D46 1.52828 0.00000 0.00000 0.00009 0.00009 1.52837 D47 1.17334 0.00000 0.00000 -0.00002 -0.00002 1.17332 D48 -0.98944 0.00000 0.00000 -0.00001 -0.00001 -0.98945 D49 -2.99464 0.00000 0.00000 -0.00002 -0.00002 -2.99466 D50 2.95955 0.00000 0.00000 -0.00001 -0.00001 2.95954 D51 0.79676 0.00000 0.00000 0.00000 0.00000 0.79676 D52 -1.20844 0.00000 0.00000 -0.00001 -0.00001 -1.20844 D53 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D54 1.93336 0.00000 0.00000 0.00011 0.00011 1.93347 D55 -1.80645 0.00000 0.00000 -0.00009 -0.00009 -1.80654 D56 -1.93358 0.00000 0.00000 0.00011 0.00011 -1.93347 D57 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D58 2.54325 0.00000 0.00000 -0.00007 -0.00007 2.54318 D59 1.80661 0.00000 0.00000 -0.00007 -0.00007 1.80654 D60 -2.54312 0.00000 0.00000 -0.00006 -0.00006 -2.54318 D61 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D62 -1.95609 0.00000 0.00000 -0.00012 -0.00012 -1.95621 D63 0.03632 0.00000 0.00000 -0.00015 -0.00015 0.03617 D64 2.71083 0.00000 0.00000 0.00002 0.00002 2.71085 D65 1.95624 0.00000 0.00000 -0.00003 -0.00003 1.95621 D66 -0.03612 0.00000 0.00000 -0.00005 -0.00005 -0.03617 D67 -2.71097 0.00000 0.00000 0.00011 0.00011 -2.71085 D68 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D69 2.15629 0.00000 0.00000 -0.00012 -0.00012 2.15617 D70 -2.09880 0.00000 0.00000 -0.00011 -0.00011 -2.09891 D71 -2.15603 0.00000 0.00000 -0.00014 -0.00014 -2.15617 D72 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D73 2.02825 0.00000 0.00000 -0.00015 -0.00015 2.02810 D74 2.09904 0.00000 0.00000 -0.00013 -0.00013 2.09891 D75 -2.02796 0.00000 0.00000 -0.00015 -0.00015 -2.02810 D76 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D77 -1.72200 0.00000 0.00000 0.00022 0.00022 -1.72178 D78 0.46312 0.00000 0.00000 0.00023 0.00023 0.46336 D79 2.53205 0.00000 0.00000 0.00023 0.00023 2.53227 D80 1.72164 0.00000 0.00000 0.00014 0.00014 1.72178 D81 -0.46350 0.00000 0.00000 0.00014 0.00014 -0.46336 D82 -2.53242 0.00000 0.00000 0.00014 0.00014 -2.53227 D83 -0.05734 0.00000 0.00000 0.00011 0.00011 -0.05722 D84 1.98668 0.00000 0.00000 0.00012 0.00012 1.98680 D85 -2.08577 0.00000 0.00000 0.00011 0.00011 -2.08566 D86 0.05726 0.00000 0.00000 -0.00004 -0.00004 0.05722 D87 -1.98676 0.00000 0.00000 -0.00004 -0.00004 -1.98680 D88 2.08570 0.00000 0.00000 -0.00004 -0.00004 2.08566 D89 -0.45642 0.00000 0.00000 0.00005 0.00005 -0.45637 D90 -1.56464 0.00000 0.00000 0.00014 0.00014 -1.56449 D91 1.56444 0.00000 0.00000 0.00006 0.00006 1.56449 D92 0.45623 0.00000 0.00000 0.00015 0.00015 0.45637 D93 -2.58759 0.00000 0.00000 0.00006 0.00006 -2.58753 D94 2.58738 0.00000 0.00000 0.00015 0.00015 2.58753 D95 -1.20914 0.00000 0.00000 -0.00013 -0.00013 -1.20927 D96 0.50838 0.00000 0.00000 -0.00005 -0.00005 0.50833 D97 1.20957 0.00000 0.00000 -0.00030 -0.00030 1.20927 D98 -0.50820 0.00000 0.00000 -0.00013 -0.00013 -0.50833 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.346365D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3906 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,6) 2.1446 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0896 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1443 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5074 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0896 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4009 -DE/DX = 0.0 ! ! R13 R(5,9) 1.4124 -DE/DX = 0.0 ! ! R14 R(5,20) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,10) 1.4124 -DE/DX = 0.0 ! ! R16 R(6,21) 1.0734 -DE/DX = 0.0 ! ! R17 R(7,8) 1.541 -DE/DX = 0.0 ! ! R18 R(7,14) 1.1086 -DE/DX = 0.0 ! ! R19 R(7,15) 1.1101 -DE/DX = 0.0 ! ! R20 R(8,12) 1.1086 -DE/DX = 0.0 ! ! R21 R(8,13) 1.1101 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4524 -DE/DX = 0.0 ! ! R23 R(10,11) 1.4524 -DE/DX = 0.0 ! ! R24 R(11,22) 1.0976 -DE/DX = 0.0 ! ! R25 R(11,23) 1.0982 -DE/DX = 0.0 ! ! R26 R(12,22) 2.2709 -DE/DX = 0.0 ! ! R27 R(14,22) 2.2712 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.942 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.1481 -DE/DX = 0.0 ! ! A3 A(4,1,16) 121.1553 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9435 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.1481 -DE/DX = 0.0 ! ! A6 A(3,2,17) 121.154 -DE/DX = 0.0 ! ! A7 A(2,3,6) 95.6254 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.1878 -DE/DX = 0.0 ! ! A9 A(2,3,18) 120.6885 -DE/DX = 0.0 ! ! A10 A(6,3,7) 97.2315 -DE/DX = 0.0 ! ! A11 A(6,3,18) 98.0247 -DE/DX = 0.0 ! ! A12 A(7,3,18) 114.8026 -DE/DX = 0.0 ! ! A13 A(1,4,5) 95.6301 -DE/DX = 0.0 ! ! A14 A(1,4,8) 120.1863 -DE/DX = 0.0 ! ! A15 A(1,4,19) 120.6855 -DE/DX = 0.0 ! ! A16 A(5,4,8) 97.2427 -DE/DX = 0.0 ! ! A17 A(5,4,19) 98.0249 -DE/DX = 0.0 ! ! A18 A(8,4,19) 114.8005 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.7685 -DE/DX = 0.0 ! ! A20 A(4,5,9) 102.6316 -DE/DX = 0.0 ! ! A21 A(4,5,20) 87.8359 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.2044 -DE/DX = 0.0 ! ! A23 A(6,5,20) 131.8432 -DE/DX = 0.0 ! ! A24 A(9,5,20) 111.2082 -DE/DX = 0.0 ! ! A25 A(3,6,5) 107.7657 -DE/DX = 0.0 ! ! A26 A(3,6,10) 102.6308 -DE/DX = 0.0 ! ! A27 A(3,6,21) 87.821 -DE/DX = 0.0 ! ! A28 A(5,6,10) 109.2055 -DE/DX = 0.0 ! ! A29 A(5,6,21) 131.8508 -DE/DX = 0.0 ! ! A30 A(10,6,21) 111.2104 -DE/DX = 0.0 ! ! A31 A(3,7,8) 112.8075 -DE/DX = 0.0 ! ! A32 A(3,7,14) 109.903 -DE/DX = 0.0 ! ! A33 A(3,7,15) 107.9322 -DE/DX = 0.0 ! ! A34 A(8,7,14) 110.59 -DE/DX = 0.0 ! ! A35 A(8,7,15) 109.5656 -DE/DX = 0.0 ! ! A36 A(14,7,15) 105.7652 -DE/DX = 0.0 ! ! A37 A(4,8,7) 112.8068 -DE/DX = 0.0 ! ! A38 A(4,8,12) 109.9057 -DE/DX = 0.0 ! ! A39 A(4,8,13) 107.9308 -DE/DX = 0.0 ! ! A40 A(7,8,12) 110.5898 -DE/DX = 0.0 ! ! A41 A(7,8,13) 109.566 -DE/DX = 0.0 ! ! A42 A(12,8,13) 105.7643 -DE/DX = 0.0 ! ! A43 A(5,9,11) 107.4018 -DE/DX = 0.0 ! ! A44 A(6,10,11) 107.4022 -DE/DX = 0.0 ! ! A45 A(9,11,10) 106.6726 -DE/DX = 0.0 ! ! A46 A(9,11,22) 108.7405 -DE/DX = 0.0 ! ! A47 A(9,11,23) 108.206 -DE/DX = 0.0 ! ! A48 A(10,11,22) 108.7397 -DE/DX = 0.0 ! ! A49 A(10,11,23) 108.2058 -DE/DX = 0.0 ! ! A50 A(22,11,23) 115.8997 -DE/DX = 0.0 ! ! A51 A(8,12,22) 122.9943 -DE/DX = 0.0 ! ! A52 A(7,14,22) 122.9852 -DE/DX = 0.0 ! ! A53 A(11,22,12) 103.8343 -DE/DX = 0.0 ! ! A54 A(11,22,14) 103.8258 -DE/DX = 0.0 ! ! A55 A(12,22,14) 61.4514 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0018 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) 170.1651 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -170.167 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -66.4666 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 35.2986 -DE/DX = 0.0 ! ! D7 D(2,1,4,19) -169.2708 -DE/DX = 0.0 ! ! D8 D(16,1,4,5) 103.5946 -DE/DX = 0.0 ! ! D9 D(16,1,4,8) -154.6401 -DE/DX = 0.0 ! ! D10 D(16,1,4,19) 0.7905 -DE/DX = 0.0 ! ! D11 D(1,2,3,6) 66.457 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -35.2924 -DE/DX = 0.0 ! ! D13 D(1,2,3,18) 169.2587 -DE/DX = 0.0 ! ! D14 D(17,2,3,6) -103.6059 -DE/DX = 0.0 ! ! D15 D(17,2,3,7) 154.6447 -DE/DX = 0.0 ! ! D16 D(17,2,3,18) -0.8042 -DE/DX = 0.0 ! ! D17 D(2,3,6,5) -58.2582 -DE/DX = 0.0 ! ! D18 D(2,3,6,10) -173.4593 -DE/DX = 0.0 ! ! D19 D(2,3,6,21) 75.2864 -DE/DX = 0.0 ! ! D20 D(7,3,6,5) 63.1962 -DE/DX = 0.0 ! ! D21 D(7,3,6,10) -52.005 -DE/DX = 0.0 ! ! D22 D(7,3,6,21) -163.2592 -DE/DX = 0.0 ! ! D23 D(18,3,6,5) 179.6148 -DE/DX = 0.0 ! ! D24 D(18,3,6,10) 64.4137 -DE/DX = 0.0 ! ! D25 D(18,3,6,21) -46.8406 -DE/DX = 0.0 ! ! D26 D(2,3,7,8) 33.6178 -DE/DX = 0.0 ! ! D27 D(2,3,7,14) 157.5348 -DE/DX = 0.0 ! ! D28 D(2,3,7,15) -87.5754 -DE/DX = 0.0 ! ! D29 D(6,3,7,8) -67.2257 -DE/DX = 0.0 ! ! D30 D(6,3,7,14) 56.6913 -DE/DX = 0.0 ! ! D31 D(6,3,7,15) 171.5811 -DE/DX = 0.0 ! ! D32 D(18,3,7,8) -169.5624 -DE/DX = 0.0 ! ! D33 D(18,3,7,14) -45.6454 -DE/DX = 0.0 ! ! D34 D(18,3,7,15) 69.2444 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) 58.2684 -DE/DX = 0.0 ! ! D36 D(1,4,5,9) 173.4698 -DE/DX = 0.0 ! ! D37 D(1,4,5,20) -75.2747 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -63.1875 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) 52.0138 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) 163.2693 -DE/DX = 0.0 ! ! D41 D(19,4,5,6) -179.6065 -DE/DX = 0.0 ! ! D42 D(19,4,5,9) -64.4052 -DE/DX = 0.0 ! ! D43 D(19,4,5,20) 46.8503 -DE/DX = 0.0 ! ! D44 D(1,4,8,7) -33.6282 -DE/DX = 0.0 ! ! D45 D(1,4,8,12) -157.5465 -DE/DX = 0.0 ! ! D46 D(1,4,8,13) 87.564 -DE/DX = 0.0 ! ! D47 D(5,4,8,7) 67.2275 -DE/DX = 0.0 ! ! D48 D(5,4,8,12) -56.6909 -DE/DX = 0.0 ! ! D49 D(5,4,8,13) -171.5803 -DE/DX = 0.0 ! ! D50 D(19,4,8,7) 169.5695 -DE/DX = 0.0 ! ! D51 D(19,4,8,12) 45.6511 -DE/DX = 0.0 ! ! D52 D(19,4,8,13) -69.2383 -DE/DX = 0.0 ! ! D53 D(4,5,6,3) -0.0055 -DE/DX = 0.0 ! ! D54 D(4,5,6,10) 110.7733 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) -103.502 -DE/DX = 0.0 ! ! D56 D(9,5,6,3) -110.7862 -DE/DX = 0.0 ! ! D57 D(9,5,6,10) -0.0073 -DE/DX = 0.0 ! ! D58 D(9,5,6,21) 145.7173 -DE/DX = 0.0 ! ! D59 D(20,5,6,3) 103.5112 -DE/DX = 0.0 ! ! D60 D(20,5,6,10) -145.7099 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) 0.0147 -DE/DX = 0.0 ! ! D62 D(4,5,9,11) -112.0756 -DE/DX = 0.0 ! ! D63 D(6,5,9,11) 2.081 -DE/DX = 0.0 ! ! D64 D(20,5,9,11) 155.3193 -DE/DX = 0.0 ! ! D65 D(3,6,10,11) 112.0842 -DE/DX = 0.0 ! ! D66 D(5,6,10,11) -2.0693 -DE/DX = 0.0 ! ! D67 D(21,6,10,11) -155.3269 -DE/DX = 0.0 ! ! D68 D(3,7,8,4) 0.006 -DE/DX = 0.0 ! ! D69 D(3,7,8,12) 123.5464 -DE/DX = 0.0 ! ! D70 D(3,7,8,13) -120.2524 -DE/DX = 0.0 ! ! D71 D(14,7,8,4) -123.5315 -DE/DX = 0.0 ! ! D72 D(14,7,8,12) 0.0089 -DE/DX = 0.0 ! ! D73 D(14,7,8,13) 116.2102 -DE/DX = 0.0 ! ! D74 D(15,7,8,4) 120.2663 -DE/DX = 0.0 ! ! D75 D(15,7,8,12) -116.1933 -DE/DX = 0.0 ! ! D76 D(15,7,8,13) 0.008 -DE/DX = 0.0 ! ! D77 D(3,7,14,22) -98.6633 -DE/DX = 0.0 ! ! D78 D(8,7,14,22) 26.535 -DE/DX = 0.0 ! ! D79 D(15,7,14,22) 145.0755 -DE/DX = 0.0 ! ! D80 D(4,8,12,22) 98.6428 -DE/DX = 0.0 ! ! D81 D(7,8,12,22) -26.5564 -DE/DX = 0.0 ! ! D82 D(13,8,12,22) -145.0968 -DE/DX = 0.0 ! ! D83 D(5,9,11,10) -3.2851 -DE/DX = 0.0 ! ! D84 D(5,9,11,22) 113.8283 -DE/DX = 0.0 ! ! D85 D(5,9,11,23) -119.506 -DE/DX = 0.0 ! ! D86 D(6,10,11,9) 3.2808 -DE/DX = 0.0 ! ! D87 D(6,10,11,22) -113.8332 -DE/DX = 0.0 ! ! D88 D(6,10,11,23) 119.5018 -DE/DX = 0.0 ! ! D89 D(9,11,22,12) -26.1512 -DE/DX = 0.0 ! ! D90 D(9,11,22,14) -89.647 -DE/DX = 0.0 ! ! D91 D(10,11,22,12) 89.6356 -DE/DX = 0.0 ! ! D92 D(10,11,22,14) 26.1398 -DE/DX = 0.0 ! ! D93 D(23,11,22,12) -148.2582 -DE/DX = 0.0 ! ! D94 D(23,11,22,14) 148.246 -DE/DX = 0.0 ! ! D95 D(8,12,22,11) -69.2788 -DE/DX = 0.0 ! ! D96 D(8,12,22,14) 29.1278 -DE/DX = 0.0 ! ! D97 D(7,14,22,11) 69.3031 -DE/DX = 0.0 ! ! D98 D(7,14,22,12) -29.1177 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023333 0.703512 -0.702366 2 6 0 2.023565 -0.702814 -0.702685 3 6 0 1.094403 -1.354807 0.100718 4 6 0 1.093899 1.354814 0.101332 5 6 0 -0.628245 0.700628 -0.996083 6 6 0 -0.628194 -0.700225 -0.996413 7 6 0 0.703215 -0.770838 1.434259 8 6 0 0.703009 0.770128 1.434627 9 8 0 -1.697434 1.164991 -0.198557 10 8 0 -1.697220 -1.165060 -0.198989 11 6 0 -2.361302 -0.000193 0.359110 12 1 0 -0.288415 1.159787 1.741583 13 1 0 1.421675 1.141817 2.194728 14 1 0 -0.288154 -1.160912 1.740875 15 1 0 1.421875 -1.142690 2.194283 16 1 0 2.617903 1.248876 -1.428344 17 1 0 2.618314 -1.247655 -1.428915 18 1 0 0.935068 -2.428633 0.007543 19 1 0 0.934368 2.428670 0.008752 20 1 0 -0.368106 1.416894 -1.752086 21 1 0 -0.367841 -1.416217 -1.752592 22 1 0 -2.218291 -0.000389 1.447320 23 1 0 -3.403270 -0.000225 0.012233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406326 0.000000 3 C 2.396775 1.390645 0.000000 4 C 1.390673 2.396780 2.709621 0.000000 5 C 2.667798 3.014602 2.897465 2.144309 0.000000 6 C 3.014554 2.667978 2.144648 2.897211 1.400853 7 C 2.912316 2.512863 1.507441 2.539237 3.137604 8 C 2.512853 2.912306 2.539262 1.507424 2.772259 9 O 3.782974 4.193885 3.772705 2.813806 1.412390 10 O 4.193741 3.783070 2.814070 3.772307 2.293220 11 C 4.565847 4.565977 3.720705 3.720337 2.308936 12 H 3.394886 3.845644 3.305723 2.153892 2.796628 13 H 2.991197 3.487110 3.274922 2.129580 3.818127 14 H 3.845579 3.394832 2.153874 3.305609 3.327451 15 H 3.487232 2.991312 2.129612 3.274987 4.216545 16 H 1.085348 2.165390 3.382048 2.161879 3.320377 17 H 2.165393 1.085352 2.161843 3.382062 3.810944 18 H 3.390962 2.160486 1.089574 3.787941 3.639160 19 H 2.160487 3.390971 3.787977 1.089582 2.537239 20 H 2.707362 3.363703 3.640624 2.361455 1.073429 21 H 3.363620 2.707410 2.361501 3.640375 2.262996 22 H 4.807078 4.807210 3.823837 3.823462 2.998314 23 H 5.518507 5.518630 4.698062 4.697723 3.034577 6 7 8 9 10 6 C 0.000000 7 C 2.772328 0.000000 8 C 3.137514 1.540966 0.000000 9 O 2.293225 3.489504 2.930074 0.000000 10 O 1.412364 2.930017 3.489234 2.330051 0.000000 11 C 2.308928 3.337829 3.337684 1.452366 1.452375 12 H 3.327419 2.192052 1.108593 2.397813 3.339980 13 H 4.216451 2.180080 1.110129 3.931563 4.558406 14 H 2.796535 1.108595 2.192056 3.340253 2.397615 15 H 3.818259 1.110127 2.180073 4.558636 3.931540 16 H 3.810867 3.992464 3.477445 4.487933 5.094967 17 H 3.320625 3.477459 3.992457 5.095127 4.488137 18 H 2.537540 2.199445 3.510341 4.459448 2.927151 19 H 3.638948 3.510321 2.199411 2.926815 4.459070 20 H 2.262936 4.010822 3.423556 2.060102 3.293196 21 H 1.073422 3.423404 4.010635 3.293247 2.060100 22 H 2.998335 3.021417 3.021233 2.082862 2.082860 23 H 3.034537 4.413527 4.413409 2.076545 2.076550 11 12 13 14 15 11 C 0.000000 12 H 2.748390 0.000000 13 H 4.357132 1.769201 0.000000 14 H 2.748542 2.320699 2.903801 0.000000 15 H 4.357245 2.903692 2.284507 1.769212 0.000000 16 H 5.435775 4.301518 3.816946 4.929117 4.502610 17 H 5.435970 4.929189 4.502478 4.301471 3.817073 18 H 4.109377 4.169000 4.215291 2.471402 2.583111 19 H 4.108962 2.471430 2.583012 4.168922 4.215308 20 H 3.230807 3.504023 4.342387 4.341918 5.032825 21 H 3.230835 4.341816 5.032618 3.503690 4.342318 22 H 1.097567 2.270907 3.887494 2.271215 3.887623 23 H 1.098190 3.746812 5.417346 3.746911 5.417434 16 17 18 19 20 16 H 0.000000 17 H 2.496531 0.000000 18 H 4.291594 2.508274 0.000000 19 H 2.508276 4.291611 4.857303 0.000000 20 H 3.008204 4.015341 4.425227 2.412608 0.000000 21 H 4.015286 3.008372 2.412599 4.425069 2.833111 22 H 5.763582 5.763779 4.232375 4.231910 3.958292 23 H 6.315856 6.316048 4.971757 4.971383 3.785930 21 22 23 21 H 0.000000 22 H 3.958304 0.000000 23 H 3.785957 1.861088 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023333 0.703512 -0.702366 2 6 0 2.023565 -0.702814 -0.702685 3 6 0 1.094403 -1.354807 0.100718 4 6 0 1.093899 1.354814 0.101332 5 6 0 -0.628245 0.700628 -0.996083 6 6 0 -0.628194 -0.700225 -0.996413 7 6 0 0.703215 -0.770838 1.434259 8 6 0 0.703009 0.770128 1.434627 9 8 0 -1.697434 1.164991 -0.198557 10 8 0 -1.697220 -1.165060 -0.198989 11 6 0 -2.361302 -0.000193 0.359110 12 1 0 -0.288415 1.159787 1.741583 13 1 0 1.421675 1.141817 2.194728 14 1 0 -0.288154 -1.160912 1.740875 15 1 0 1.421875 -1.142690 2.194283 16 1 0 2.617903 1.248876 -1.428344 17 1 0 2.618314 -1.247655 -1.428915 18 1 0 0.935068 -2.428633 0.007543 19 1 0 0.934368 2.428670 0.008752 20 1 0 -0.368106 1.416894 -1.752086 21 1 0 -0.367841 -1.416217 -1.752592 22 1 0 -2.218291 -0.000389 1.447320 23 1 0 -3.403270 -0.000225 0.012233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000316 1.0978184 1.0231999 1|1| IMPERIAL COLLEGE-CHWS-107|FTS|RPM6|ZDO|C9H12O2|WLT113|15-Feb-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||WLT_exercise 2_exo product_frozen_TS_opt||0,1|C,2.023333,0 .703512,-0.702366|C,2.023565,-0.702814,-0.702685|C,1.094403,-1.354807, 0.100718|C,1.093899,1.354814,0.101332|C,-0.628245,0.700628,-0.996083|C ,-0.628194,-0.700225,-0.996413|C,0.703215,-0.770838,1.434259|C,0.70300 9,0.770128,1.434627|O,-1.697434,1.164991,-0.198557|O,-1.69722,-1.16506 ,-0.198989|C,-2.361302,-0.000193,0.35911|H,-0.288415,1.159787,1.741583 |H,1.421675,1.141817,2.194728|H,-0.288154,-1.160912,1.740875|H,1.42187 5,-1.14269,2.194283|H,2.617903,1.248876,-1.428344|H,2.618314,-1.247655 ,-1.428915|H,0.935068,-2.428633,0.007543|H,0.934368,2.42867,0.008752|H ,-0.368106,1.416894,-1.752086|H,-0.367841,-1.416217,-1.752592|H,-2.218 291,-0.000389,1.44732|H,-3.40327,-0.000225,0.012233||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.005433|RMSD=2.901e-009|RMSF=3.383e-006|Dipole= -0.0267153,-0.000085,0.0923589|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C9H12 O2)]||@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 15:10:05 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Exo\WLT_exercise 2_exo product_frozen_TS_opt.chk" ---------------------------------------- WLT_exercise 2_exo product_frozen_TS_opt ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.023333,0.703512,-0.702366 C,0,2.023565,-0.702814,-0.702685 C,0,1.094403,-1.354807,0.100718 C,0,1.093899,1.354814,0.101332 C,0,-0.628245,0.700628,-0.996083 C,0,-0.628194,-0.700225,-0.996413 C,0,0.703215,-0.770838,1.434259 C,0,0.703009,0.770128,1.434627 O,0,-1.697434,1.164991,-0.198557 O,0,-1.69722,-1.16506,-0.198989 C,0,-2.361302,-0.000193,0.35911 H,0,-0.288415,1.159787,1.741583 H,0,1.421675,1.141817,2.194728 H,0,-0.288154,-1.160912,1.740875 H,0,1.421875,-1.14269,2.194283 H,0,2.617903,1.248876,-1.428344 H,0,2.618314,-1.247655,-1.428915 H,0,0.935068,-2.428633,0.007543 H,0,0.934368,2.42867,0.008752 H,0,-0.368106,1.416894,-1.752086 H,0,-0.367841,-1.416217,-1.752592 H,0,-2.218291,-0.000389,1.44732 H,0,-3.40327,-0.000225,0.012233 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,6) 2.1446 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.5074 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1443 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4009 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.4124 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.4124 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.0734 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.541 calculate D2E/DX2 analytically ! ! R18 R(7,14) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(7,15) 1.1101 calculate D2E/DX2 analytically ! ! R20 R(8,12) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(8,13) 1.1101 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.4524 calculate D2E/DX2 analytically ! ! R24 R(11,22) 1.0976 calculate D2E/DX2 analytically ! ! R25 R(11,23) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(12,22) 2.2709 calculate D2E/DX2 analytically ! ! R27 R(14,22) 2.2712 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.942 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.1481 calculate D2E/DX2 analytically ! ! A3 A(4,1,16) 121.1553 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9435 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 120.1481 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 121.154 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 95.6254 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.1878 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 120.6885 calculate D2E/DX2 analytically ! ! A10 A(6,3,7) 97.2315 calculate D2E/DX2 analytically ! ! A11 A(6,3,18) 98.0247 calculate D2E/DX2 analytically ! ! A12 A(7,3,18) 114.8026 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 95.6301 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 120.1863 calculate D2E/DX2 analytically ! ! A15 A(1,4,19) 120.6855 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 97.2427 calculate D2E/DX2 analytically ! ! A17 A(5,4,19) 98.0249 calculate D2E/DX2 analytically ! ! A18 A(8,4,19) 114.8005 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.7685 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 102.6316 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 87.8359 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 109.2044 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 131.8432 calculate D2E/DX2 analytically ! ! A24 A(9,5,20) 111.2082 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 107.7657 calculate D2E/DX2 analytically ! ! A26 A(3,6,10) 102.6308 calculate D2E/DX2 analytically ! ! A27 A(3,6,21) 87.821 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 109.2055 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 131.8508 calculate D2E/DX2 analytically ! ! A30 A(10,6,21) 111.2104 calculate D2E/DX2 analytically ! ! A31 A(3,7,8) 112.8075 calculate D2E/DX2 analytically ! ! A32 A(3,7,14) 109.903 calculate D2E/DX2 analytically ! ! A33 A(3,7,15) 107.9322 calculate D2E/DX2 analytically ! ! A34 A(8,7,14) 110.59 calculate D2E/DX2 analytically ! ! A35 A(8,7,15) 109.5656 calculate D2E/DX2 analytically ! ! A36 A(14,7,15) 105.7652 calculate D2E/DX2 analytically ! ! A37 A(4,8,7) 112.8068 calculate D2E/DX2 analytically ! ! A38 A(4,8,12) 109.9057 calculate D2E/DX2 analytically ! ! A39 A(4,8,13) 107.9308 calculate D2E/DX2 analytically ! ! A40 A(7,8,12) 110.5898 calculate D2E/DX2 analytically ! ! A41 A(7,8,13) 109.566 calculate D2E/DX2 analytically ! ! A42 A(12,8,13) 105.7643 calculate D2E/DX2 analytically ! ! A43 A(5,9,11) 107.4018 calculate D2E/DX2 analytically ! ! A44 A(6,10,11) 107.4022 calculate D2E/DX2 analytically ! ! A45 A(9,11,10) 106.6726 calculate D2E/DX2 analytically ! ! A46 A(9,11,22) 108.7405 calculate D2E/DX2 analytically ! ! A47 A(9,11,23) 108.206 calculate D2E/DX2 analytically ! ! A48 A(10,11,22) 108.7397 calculate D2E/DX2 analytically ! ! A49 A(10,11,23) 108.2058 calculate D2E/DX2 analytically ! ! A50 A(22,11,23) 115.8997 calculate D2E/DX2 analytically ! ! A51 A(8,12,22) 122.9943 calculate D2E/DX2 analytically ! ! A52 A(7,14,22) 122.9852 calculate D2E/DX2 analytically ! ! A53 A(11,22,12) 103.8343 calculate D2E/DX2 analytically ! ! A54 A(11,22,14) 103.8258 calculate D2E/DX2 analytically ! ! A55 A(12,22,14) 61.4514 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0018 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) 170.1651 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -170.167 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,17) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -66.4666 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 35.2986 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,19) -169.2708 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,5) 103.5946 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,8) -154.6401 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,19) 0.7905 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,6) 66.457 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -35.2924 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,18) 169.2587 calculate D2E/DX2 analytically ! ! D14 D(17,2,3,6) -103.6059 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,7) 154.6447 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,18) -0.8042 calculate D2E/DX2 analytically ! ! D17 D(2,3,6,5) -58.2582 calculate D2E/DX2 analytically ! ! D18 D(2,3,6,10) -173.4593 calculate D2E/DX2 analytically ! ! D19 D(2,3,6,21) 75.2864 calculate D2E/DX2 analytically ! ! D20 D(7,3,6,5) 63.1962 calculate D2E/DX2 analytically ! ! D21 D(7,3,6,10) -52.005 calculate D2E/DX2 analytically ! ! D22 D(7,3,6,21) -163.2592 calculate D2E/DX2 analytically ! ! D23 D(18,3,6,5) 179.6148 calculate D2E/DX2 analytically ! ! D24 D(18,3,6,10) 64.4137 calculate D2E/DX2 analytically ! ! D25 D(18,3,6,21) -46.8406 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,8) 33.6178 calculate D2E/DX2 analytically ! ! D27 D(2,3,7,14) 157.5348 calculate D2E/DX2 analytically ! ! D28 D(2,3,7,15) -87.5754 calculate D2E/DX2 analytically ! ! D29 D(6,3,7,8) -67.2257 calculate D2E/DX2 analytically ! ! D30 D(6,3,7,14) 56.6913 calculate D2E/DX2 analytically ! ! D31 D(6,3,7,15) 171.5811 calculate D2E/DX2 analytically ! ! D32 D(18,3,7,8) -169.5624 calculate D2E/DX2 analytically ! ! D33 D(18,3,7,14) -45.6454 calculate D2E/DX2 analytically ! ! D34 D(18,3,7,15) 69.2444 calculate D2E/DX2 analytically ! ! D35 D(1,4,5,6) 58.2684 calculate D2E/DX2 analytically ! ! D36 D(1,4,5,9) 173.4698 calculate D2E/DX2 analytically ! ! D37 D(1,4,5,20) -75.2747 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) -63.1875 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,9) 52.0138 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,20) 163.2693 calculate D2E/DX2 analytically ! ! D41 D(19,4,5,6) -179.6065 calculate D2E/DX2 analytically ! ! D42 D(19,4,5,9) -64.4052 calculate D2E/DX2 analytically ! ! D43 D(19,4,5,20) 46.8503 calculate D2E/DX2 analytically ! ! D44 D(1,4,8,7) -33.6282 calculate D2E/DX2 analytically ! ! D45 D(1,4,8,12) -157.5465 calculate D2E/DX2 analytically ! ! D46 D(1,4,8,13) 87.564 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,7) 67.2275 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,12) -56.6909 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,13) -171.5803 calculate D2E/DX2 analytically ! ! D50 D(19,4,8,7) 169.5695 calculate D2E/DX2 analytically ! ! D51 D(19,4,8,12) 45.6511 calculate D2E/DX2 analytically ! ! D52 D(19,4,8,13) -69.2383 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,3) -0.0055 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,10) 110.7733 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) -103.502 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,3) -110.7862 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,10) -0.0073 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,21) 145.7173 calculate D2E/DX2 analytically ! ! D59 D(20,5,6,3) 103.5112 calculate D2E/DX2 analytically ! ! D60 D(20,5,6,10) -145.7099 calculate D2E/DX2 analytically ! ! D61 D(20,5,6,21) 0.0147 calculate D2E/DX2 analytically ! ! D62 D(4,5,9,11) -112.0756 calculate D2E/DX2 analytically ! ! D63 D(6,5,9,11) 2.081 calculate D2E/DX2 analytically ! ! D64 D(20,5,9,11) 155.3193 calculate D2E/DX2 analytically ! ! D65 D(3,6,10,11) 112.0842 calculate D2E/DX2 analytically ! ! D66 D(5,6,10,11) -2.0693 calculate D2E/DX2 analytically ! ! D67 D(21,6,10,11) -155.3269 calculate D2E/DX2 analytically ! ! D68 D(3,7,8,4) 0.006 calculate D2E/DX2 analytically ! ! D69 D(3,7,8,12) 123.5464 calculate D2E/DX2 analytically ! ! D70 D(3,7,8,13) -120.2524 calculate D2E/DX2 analytically ! ! D71 D(14,7,8,4) -123.5315 calculate D2E/DX2 analytically ! ! D72 D(14,7,8,12) 0.0089 calculate D2E/DX2 analytically ! ! D73 D(14,7,8,13) 116.2102 calculate D2E/DX2 analytically ! ! D74 D(15,7,8,4) 120.2663 calculate D2E/DX2 analytically ! ! D75 D(15,7,8,12) -116.1933 calculate D2E/DX2 analytically ! ! D76 D(15,7,8,13) 0.008 calculate D2E/DX2 analytically ! ! D77 D(3,7,14,22) -98.6633 calculate D2E/DX2 analytically ! ! D78 D(8,7,14,22) 26.535 calculate D2E/DX2 analytically ! ! D79 D(15,7,14,22) 145.0755 calculate D2E/DX2 analytically ! ! D80 D(4,8,12,22) 98.6428 calculate D2E/DX2 analytically ! ! D81 D(7,8,12,22) -26.5564 calculate D2E/DX2 analytically ! ! D82 D(13,8,12,22) -145.0968 calculate D2E/DX2 analytically ! ! D83 D(5,9,11,10) -3.2851 calculate D2E/DX2 analytically ! ! D84 D(5,9,11,22) 113.8283 calculate D2E/DX2 analytically ! ! D85 D(5,9,11,23) -119.506 calculate D2E/DX2 analytically ! ! D86 D(6,10,11,9) 3.2808 calculate D2E/DX2 analytically ! ! D87 D(6,10,11,22) -113.8332 calculate D2E/DX2 analytically ! ! D88 D(6,10,11,23) 119.5018 calculate D2E/DX2 analytically ! ! D89 D(9,11,22,12) -26.1512 calculate D2E/DX2 analytically ! ! D90 D(9,11,22,14) -89.647 calculate D2E/DX2 analytically ! ! D91 D(10,11,22,12) 89.6356 calculate D2E/DX2 analytically ! ! D92 D(10,11,22,14) 26.1398 calculate D2E/DX2 analytically ! ! D93 D(23,11,22,12) -148.2582 calculate D2E/DX2 analytically ! ! D94 D(23,11,22,14) 148.246 calculate D2E/DX2 analytically ! ! D95 D(8,12,22,11) -69.2788 calculate D2E/DX2 analytically ! ! D96 D(8,12,22,14) 29.1278 calculate D2E/DX2 analytically ! ! D97 D(7,14,22,11) 69.3031 calculate D2E/DX2 analytically ! ! D98 D(7,14,22,12) -29.1177 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 2.023333 0.703512 -0.702366 2 6 0 2.023565 -0.702814 -0.702685 3 6 0 1.094403 -1.354807 0.100718 4 6 0 1.093899 1.354814 0.101332 5 6 0 -0.628245 0.700628 -0.996083 6 6 0 -0.628194 -0.700225 -0.996413 7 6 0 0.703215 -0.770838 1.434259 8 6 0 0.703009 0.770128 1.434627 9 8 0 -1.697434 1.164991 -0.198557 10 8 0 -1.697220 -1.165060 -0.198989 11 6 0 -2.361302 -0.000193 0.359110 12 1 0 -0.288415 1.159787 1.741583 13 1 0 1.421675 1.141817 2.194728 14 1 0 -0.288154 -1.160912 1.740875 15 1 0 1.421875 -1.142690 2.194283 16 1 0 2.617903 1.248876 -1.428344 17 1 0 2.618314 -1.247655 -1.428915 18 1 0 0.935068 -2.428633 0.007543 19 1 0 0.934368 2.428670 0.008752 20 1 0 -0.368106 1.416894 -1.752086 21 1 0 -0.367841 -1.416217 -1.752592 22 1 0 -2.218291 -0.000389 1.447320 23 1 0 -3.403270 -0.000225 0.012233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406326 0.000000 3 C 2.396775 1.390645 0.000000 4 C 1.390673 2.396780 2.709621 0.000000 5 C 2.667798 3.014602 2.897465 2.144309 0.000000 6 C 3.014554 2.667978 2.144648 2.897211 1.400853 7 C 2.912316 2.512863 1.507441 2.539237 3.137604 8 C 2.512853 2.912306 2.539262 1.507424 2.772259 9 O 3.782974 4.193885 3.772705 2.813806 1.412390 10 O 4.193741 3.783070 2.814070 3.772307 2.293220 11 C 4.565847 4.565977 3.720705 3.720337 2.308936 12 H 3.394886 3.845644 3.305723 2.153892 2.796628 13 H 2.991197 3.487110 3.274922 2.129580 3.818127 14 H 3.845579 3.394832 2.153874 3.305609 3.327451 15 H 3.487232 2.991312 2.129612 3.274987 4.216545 16 H 1.085348 2.165390 3.382048 2.161879 3.320377 17 H 2.165393 1.085352 2.161843 3.382062 3.810944 18 H 3.390962 2.160486 1.089574 3.787941 3.639160 19 H 2.160487 3.390971 3.787977 1.089582 2.537239 20 H 2.707362 3.363703 3.640624 2.361455 1.073429 21 H 3.363620 2.707410 2.361501 3.640375 2.262996 22 H 4.807078 4.807210 3.823837 3.823462 2.998314 23 H 5.518507 5.518630 4.698062 4.697723 3.034577 6 7 8 9 10 6 C 0.000000 7 C 2.772328 0.000000 8 C 3.137514 1.540966 0.000000 9 O 2.293225 3.489504 2.930074 0.000000 10 O 1.412364 2.930017 3.489234 2.330051 0.000000 11 C 2.308928 3.337829 3.337684 1.452366 1.452375 12 H 3.327419 2.192052 1.108593 2.397813 3.339980 13 H 4.216451 2.180080 1.110129 3.931563 4.558406 14 H 2.796535 1.108595 2.192056 3.340253 2.397615 15 H 3.818259 1.110127 2.180073 4.558636 3.931540 16 H 3.810867 3.992464 3.477445 4.487933 5.094967 17 H 3.320625 3.477459 3.992457 5.095127 4.488137 18 H 2.537540 2.199445 3.510341 4.459448 2.927151 19 H 3.638948 3.510321 2.199411 2.926815 4.459070 20 H 2.262936 4.010822 3.423556 2.060102 3.293196 21 H 1.073422 3.423404 4.010635 3.293247 2.060100 22 H 2.998335 3.021417 3.021233 2.082862 2.082860 23 H 3.034537 4.413527 4.413409 2.076545 2.076550 11 12 13 14 15 11 C 0.000000 12 H 2.748390 0.000000 13 H 4.357132 1.769201 0.000000 14 H 2.748542 2.320699 2.903801 0.000000 15 H 4.357245 2.903692 2.284507 1.769212 0.000000 16 H 5.435775 4.301518 3.816946 4.929117 4.502610 17 H 5.435970 4.929189 4.502478 4.301471 3.817073 18 H 4.109377 4.169000 4.215291 2.471402 2.583111 19 H 4.108962 2.471430 2.583012 4.168922 4.215308 20 H 3.230807 3.504023 4.342387 4.341918 5.032825 21 H 3.230835 4.341816 5.032618 3.503690 4.342318 22 H 1.097567 2.270907 3.887494 2.271215 3.887623 23 H 1.098190 3.746812 5.417346 3.746911 5.417434 16 17 18 19 20 16 H 0.000000 17 H 2.496531 0.000000 18 H 4.291594 2.508274 0.000000 19 H 2.508276 4.291611 4.857303 0.000000 20 H 3.008204 4.015341 4.425227 2.412608 0.000000 21 H 4.015286 3.008372 2.412599 4.425069 2.833111 22 H 5.763582 5.763779 4.232375 4.231910 3.958292 23 H 6.315856 6.316048 4.971757 4.971383 3.785930 21 22 23 21 H 0.000000 22 H 3.958304 0.000000 23 H 3.785957 1.861088 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023333 0.703512 -0.702366 2 6 0 2.023565 -0.702814 -0.702685 3 6 0 1.094403 -1.354807 0.100718 4 6 0 1.093899 1.354814 0.101332 5 6 0 -0.628245 0.700628 -0.996083 6 6 0 -0.628194 -0.700225 -0.996413 7 6 0 0.703215 -0.770838 1.434259 8 6 0 0.703009 0.770128 1.434627 9 8 0 -1.697434 1.164991 -0.198557 10 8 0 -1.697220 -1.165060 -0.198989 11 6 0 -2.361302 -0.000193 0.359110 12 1 0 -0.288415 1.159787 1.741583 13 1 0 1.421675 1.141817 2.194728 14 1 0 -0.288154 -1.160912 1.740875 15 1 0 1.421875 -1.142690 2.194283 16 1 0 2.617903 1.248876 -1.428344 17 1 0 2.618314 -1.247655 -1.428915 18 1 0 0.935068 -2.428633 0.007543 19 1 0 0.934368 2.428670 0.008752 20 1 0 -0.368106 1.416894 -1.752086 21 1 0 -0.367841 -1.416217 -1.752592 22 1 0 -2.218291 -0.000389 1.447320 23 1 0 -3.403270 -0.000225 0.012233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000316 1.0978184 1.0231999 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3659739420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Exo\WLT_exercise 2_exo product_frozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543300545093E-02 A.U. after 2 cycles NFock= 1 Conv=0.44D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.91D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.09D-09 Max=6.42D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64638 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201404 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201339 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080833 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080759 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993083 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993111 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.258247 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.258266 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425849 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.425821 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.791315 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857457 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862201 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862205 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857863 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857868 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870176 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870179 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823259 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.823247 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876217 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871846 Mulliken charges: 1 1 C -0.201404 2 C -0.201339 3 C -0.080833 4 C -0.080759 5 C 0.006917 6 C 0.006889 7 C -0.258247 8 C -0.258266 9 O -0.425849 10 O -0.425821 11 C 0.208685 12 H 0.142543 13 H 0.137799 14 H 0.142548 15 H 0.137795 16 H 0.142137 17 H 0.142132 18 H 0.129824 19 H 0.129821 20 H 0.176741 21 H 0.176753 22 H 0.123783 23 H 0.128154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059267 2 C -0.059207 3 C 0.048991 4 C 0.049062 5 C 0.183658 6 C 0.183642 7 C 0.022096 8 C 0.022076 9 O -0.425849 10 O -0.425821 11 C 0.460621 APT charges: 1 1 C -0.239876 2 C -0.239692 3 C -0.040582 4 C -0.040471 5 C 0.173741 6 C 0.173907 7 C -0.258912 8 C -0.258927 9 O -0.611851 10 O -0.611986 11 C 0.403181 12 H 0.127612 13 H 0.131504 14 H 0.127612 15 H 0.131505 16 H 0.168975 17 H 0.168958 18 H 0.120348 19 H 0.120370 20 H 0.142970 21 H 0.142945 22 H 0.065651 23 H 0.102921 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070901 2 C -0.070733 3 C 0.079766 4 C 0.079899 5 C 0.316711 6 C 0.316852 7 C 0.000205 8 C 0.000189 9 O -0.611851 10 O -0.611986 11 C 0.571753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= -0.0002 Z= 0.2348 Tot= 0.2444 N-N= 3.833659739420D+02 E-N=-6.904656861274D+02 KE=-3.754911041267D+01 Exact polarizability: 101.002 0.004 86.915 -7.303 0.003 62.030 Approx polarizability: 81.515 0.005 83.840 -10.166 0.006 46.268 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 --- -959.3822 -3.0216 -2.1502 -0.6658 -0.0080 0.9952 Low frequencies --- 3.0125 90.7360 111.8226 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9813052 7.8727233 13.0160769 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 -- -959.3822 90.7360 111.8226 Red. masses -- 6.6450 4.4317 5.2245 Frc consts -- 3.6036 0.0215 0.0385 IR Inten -- 15.8068 0.2237 0.7025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.05 -0.08 0.07 0.02 -0.09 -0.06 -0.09 2 6 -0.04 -0.11 0.05 0.08 0.07 -0.02 0.09 -0.06 0.09 3 6 0.31 -0.07 0.12 0.20 -0.07 -0.01 0.23 -0.09 0.19 4 6 0.31 0.07 0.12 -0.20 -0.07 0.01 -0.23 -0.09 -0.19 5 6 -0.26 -0.14 -0.19 0.05 -0.04 -0.06 0.05 0.11 0.10 6 6 -0.26 0.14 -0.19 -0.05 -0.04 0.06 -0.05 0.11 -0.10 7 6 -0.01 0.00 -0.02 0.08 -0.15 -0.02 0.00 0.01 0.06 8 6 -0.01 0.00 -0.02 -0.08 -0.15 0.02 0.00 0.01 -0.06 9 8 0.00 0.01 0.01 0.01 0.09 -0.17 0.03 0.03 0.18 10 8 0.00 -0.01 0.01 -0.01 0.09 0.17 -0.03 0.03 -0.18 11 6 -0.02 0.00 0.01 0.00 0.18 0.00 0.00 -0.02 0.00 12 1 -0.01 0.01 -0.07 -0.10 -0.26 0.08 0.06 0.03 0.09 13 1 -0.04 -0.02 0.04 -0.07 -0.10 -0.01 0.15 0.07 -0.23 14 1 -0.01 -0.01 -0.07 0.10 -0.26 -0.08 -0.06 0.03 -0.09 15 1 -0.04 0.02 0.04 0.07 -0.10 0.01 -0.15 0.07 0.23 16 1 -0.15 -0.05 -0.16 -0.13 0.17 0.05 -0.15 -0.07 -0.14 17 1 -0.15 0.05 -0.16 0.13 0.17 -0.05 0.15 -0.07 0.14 18 1 0.01 -0.02 0.02 0.29 -0.07 -0.07 0.23 -0.09 0.21 19 1 0.01 0.02 0.02 -0.29 -0.07 0.07 -0.23 -0.09 -0.21 20 1 0.30 0.13 0.28 0.03 -0.16 -0.18 -0.21 0.12 -0.01 21 1 0.30 -0.13 0.28 -0.03 -0.16 0.18 0.21 0.12 0.01 22 1 -0.01 0.00 0.01 0.00 0.32 0.00 0.00 -0.21 0.00 23 1 -0.02 0.00 0.01 0.00 0.13 0.00 0.00 0.05 0.00 4 5 6 A A A Frequencies -- 166.4981 207.8559 214.5173 Red. masses -- 2.4615 4.3843 1.9830 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9404 9.8840 0.0534 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 -0.07 0.00 -0.03 0.03 -0.06 0.02 2 6 0.01 0.00 -0.04 -0.07 0.00 -0.03 -0.03 -0.06 -0.02 3 6 0.04 0.00 0.00 0.01 0.00 0.08 -0.01 -0.03 0.01 4 6 0.04 0.00 0.00 0.01 0.00 0.08 0.01 -0.03 -0.01 5 6 0.00 0.00 0.07 0.02 0.00 0.04 -0.02 0.08 0.01 6 6 0.00 0.00 0.07 0.02 0.00 0.04 0.02 0.08 -0.01 7 6 0.08 0.00 0.01 0.20 0.00 0.13 0.15 -0.01 0.05 8 6 0.08 0.00 0.01 0.20 0.00 0.13 -0.15 -0.01 -0.05 9 8 -0.01 0.00 0.07 -0.15 -0.01 -0.19 -0.06 0.02 0.00 10 8 -0.01 0.00 0.07 -0.15 0.01 -0.19 0.06 0.02 0.00 11 6 -0.22 0.00 -0.20 -0.01 0.00 -0.01 0.00 -0.01 0.00 12 1 0.07 -0.02 0.02 0.24 -0.01 0.27 -0.30 -0.17 -0.29 13 1 0.08 0.01 0.00 0.32 0.00 0.03 -0.41 0.19 0.09 14 1 0.07 0.02 0.02 0.24 0.01 0.27 0.30 -0.17 0.29 15 1 0.08 -0.01 0.00 0.32 0.00 0.03 0.41 0.19 -0.09 16 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 0.08 -0.07 0.06 17 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 -0.08 -0.07 -0.06 18 1 0.05 0.00 0.01 -0.01 0.00 0.10 -0.10 -0.02 0.01 19 1 0.05 0.00 0.01 -0.01 0.00 0.10 0.10 -0.02 -0.01 20 1 0.01 0.00 0.07 0.09 -0.01 0.05 -0.04 0.11 0.03 21 1 0.01 0.00 0.07 0.09 0.01 0.05 0.04 0.11 -0.03 22 1 -0.65 0.00 -0.15 0.27 0.00 -0.05 0.00 -0.01 0.00 23 1 -0.09 0.00 -0.61 -0.09 0.00 0.25 0.00 -0.06 0.00 7 8 9 A A A Frequencies -- 226.8127 258.4469 357.8231 Red. masses -- 4.7500 4.7864 2.7923 Frc consts -- 0.1440 0.1884 0.2106 IR Inten -- 0.4106 0.8422 1.8024 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 0.13 2 6 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 3 6 0.01 0.04 -0.02 0.09 0.01 -0.09 -0.11 0.02 -0.05 4 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 -0.11 -0.02 -0.05 5 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 -0.11 -0.01 -0.13 6 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 7 6 0.12 0.04 0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 8 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 9 8 0.25 -0.02 0.13 -0.19 -0.01 -0.04 0.02 0.01 0.03 10 8 -0.25 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 11 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 12 1 -0.22 -0.09 -0.18 -0.02 0.01 -0.17 0.19 0.00 0.24 13 1 -0.31 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 14 1 0.22 -0.09 0.18 -0.02 -0.01 -0.17 0.19 0.00 0.24 15 1 0.31 0.18 -0.09 -0.06 0.00 -0.06 0.30 0.01 -0.15 16 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 17 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 18 1 0.04 0.04 0.00 0.11 0.01 -0.12 -0.26 0.05 -0.14 19 1 -0.04 0.04 0.00 0.11 -0.01 -0.12 -0.26 -0.05 -0.14 20 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 21 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 22 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 23 1 0.00 0.31 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 10 11 12 A A A Frequencies -- 452.5241 517.8569 558.1768 Red. masses -- 2.6288 4.4168 4.9166 Frc consts -- 0.3172 0.6979 0.9025 IR Inten -- 1.7743 0.6699 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 0.16 0.13 -0.04 0.03 0.11 -0.16 2 6 -0.14 0.00 -0.15 -0.16 0.13 0.04 -0.03 0.11 0.15 3 6 0.08 -0.02 0.04 -0.04 0.03 0.13 -0.08 0.05 0.05 4 6 -0.08 -0.02 -0.04 0.04 0.03 -0.13 0.08 0.05 -0.05 5 6 0.10 -0.01 0.08 -0.12 0.01 -0.13 0.23 0.00 0.22 6 6 -0.10 -0.01 -0.08 0.12 0.01 0.13 -0.23 0.00 -0.22 7 6 0.00 0.05 -0.01 -0.04 -0.17 0.17 -0.02 -0.09 0.09 8 6 0.00 0.05 0.01 0.04 -0.17 -0.17 0.02 -0.09 -0.09 9 8 -0.02 -0.02 -0.03 0.01 0.01 0.04 -0.02 -0.04 -0.08 10 8 0.02 -0.02 0.03 -0.01 0.01 -0.04 0.02 -0.04 0.08 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.06 0.08 0.13 0.06 -0.12 -0.17 -0.04 -0.10 -0.24 13 1 0.12 0.05 -0.10 0.10 -0.14 -0.23 -0.10 -0.05 -0.01 14 1 -0.06 0.08 -0.13 -0.06 -0.12 0.17 0.04 -0.10 0.24 15 1 -0.12 0.05 0.10 -0.10 -0.14 0.23 0.10 -0.05 0.01 16 1 0.42 0.06 0.43 0.37 0.06 0.10 -0.07 0.00 -0.30 17 1 -0.42 0.06 -0.43 -0.37 0.06 -0.10 0.07 0.00 0.30 18 1 0.03 -0.01 0.07 0.09 0.01 0.01 -0.11 0.07 -0.11 19 1 -0.03 -0.01 -0.07 -0.09 0.01 -0.01 0.11 0.07 0.11 20 1 0.04 -0.03 0.03 -0.16 -0.03 -0.16 0.25 0.05 0.24 21 1 -0.04 -0.03 -0.03 0.16 -0.03 0.16 -0.25 0.05 -0.24 22 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 571.8403 696.3213 770.5295 Red. masses -- 5.9361 6.8904 5.6682 Frc consts -- 1.1437 1.9684 1.9828 IR Inten -- 1.9413 0.6821 4.7885 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 -0.16 0.01 0.00 -0.01 -0.06 -0.04 0.03 2 6 0.15 0.02 -0.16 0.01 0.00 -0.01 0.06 -0.04 -0.03 3 6 0.03 0.35 0.03 0.00 0.02 -0.01 0.04 0.07 0.02 4 6 0.03 -0.35 0.03 0.00 -0.02 -0.01 -0.04 0.07 -0.02 5 6 -0.07 0.00 -0.09 -0.14 0.02 0.14 0.12 0.25 -0.17 6 6 -0.07 0.00 -0.09 -0.14 -0.02 0.14 -0.12 0.25 0.17 7 6 -0.05 0.04 0.19 -0.02 0.00 -0.01 0.01 -0.02 0.03 8 6 -0.05 -0.04 0.19 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 9 8 -0.01 0.00 0.01 -0.01 0.37 0.00 0.16 -0.15 -0.10 10 8 -0.01 0.01 0.01 -0.01 -0.37 0.00 -0.16 -0.15 0.10 11 6 -0.01 0.00 0.01 0.22 0.00 -0.18 0.00 -0.17 0.00 12 1 -0.09 0.05 -0.02 0.02 0.05 0.04 0.02 -0.03 0.08 13 1 -0.16 0.12 0.20 0.03 -0.03 -0.03 0.09 -0.04 -0.11 14 1 -0.09 -0.05 -0.02 0.02 -0.05 0.04 -0.02 -0.03 -0.08 15 1 -0.16 -0.12 0.20 0.03 0.03 -0.03 -0.09 -0.04 0.11 16 1 0.00 0.19 -0.10 0.01 0.01 0.00 0.00 -0.03 0.08 17 1 0.00 -0.19 -0.11 0.01 -0.01 0.00 0.00 -0.03 -0.08 18 1 -0.02 0.33 0.04 -0.05 0.03 -0.04 -0.31 0.13 -0.18 19 1 -0.02 -0.33 0.04 -0.05 -0.03 -0.04 0.31 0.13 0.18 20 1 -0.11 0.03 -0.08 0.17 -0.31 -0.08 0.14 0.27 -0.15 21 1 -0.11 -0.03 -0.08 0.17 0.31 -0.08 -0.14 0.27 0.15 22 1 -0.02 0.00 0.01 0.36 0.00 -0.21 0.00 0.09 0.00 23 1 -0.02 0.00 0.01 0.24 0.00 -0.19 0.00 0.13 0.00 16 17 18 A A A Frequencies -- 772.0593 792.4580 829.4556 Red. masses -- 1.2638 1.1543 2.3445 Frc consts -- 0.4438 0.4271 0.9504 IR Inten -- 8.7549 63.8786 11.0604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 2 6 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 3 6 0.00 -0.04 0.01 0.02 -0.02 0.02 0.03 0.12 0.02 4 6 0.00 0.04 0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 5 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 6 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 7 6 0.09 0.00 0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 8 6 0.09 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 9 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 10 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 12 1 -0.15 -0.24 -0.31 0.06 0.09 0.12 0.04 -0.05 0.09 13 1 -0.30 0.25 0.23 0.11 -0.09 -0.06 0.16 -0.05 -0.24 14 1 -0.15 0.24 -0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 15 1 -0.30 -0.25 0.22 0.11 0.09 -0.06 -0.16 -0.05 0.24 16 1 0.07 -0.01 0.07 0.33 0.05 0.30 0.02 -0.03 0.16 17 1 0.07 0.01 0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 18 1 0.06 -0.05 0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 19 1 0.06 0.05 0.04 0.39 0.09 0.24 0.30 0.17 0.13 20 1 -0.22 -0.08 -0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 21 1 -0.22 0.08 -0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 22 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 858.9156 860.6520 933.3103 Red. masses -- 1.3223 1.1745 1.7242 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4877 19.4817 3.0786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 0.05 -0.01 0.03 0.01 -0.04 0.12 2 6 0.03 -0.03 -0.02 0.05 0.01 0.03 -0.01 -0.04 -0.12 3 6 -0.01 0.07 -0.01 0.03 -0.02 0.01 -0.01 0.08 -0.01 4 6 0.01 0.07 0.01 0.03 0.03 0.02 0.01 0.08 0.01 5 6 0.06 -0.01 0.02 0.00 0.02 -0.01 0.02 0.02 0.01 6 6 -0.06 -0.01 -0.02 0.00 -0.02 -0.01 -0.02 0.02 -0.01 7 6 0.00 -0.02 0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.04 8 6 0.00 -0.02 -0.01 -0.03 0.01 0.00 0.06 -0.03 -0.04 9 8 -0.03 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 10 8 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 12 1 0.00 -0.04 -0.01 0.05 0.12 0.09 -0.01 -0.06 -0.20 13 1 0.00 -0.06 0.01 0.08 -0.13 -0.02 -0.07 -0.04 0.07 14 1 0.00 -0.03 0.00 0.05 -0.12 0.09 0.01 -0.06 0.20 15 1 -0.01 -0.06 -0.01 0.08 0.13 -0.02 0.07 -0.04 -0.07 16 1 0.02 -0.04 0.05 -0.28 -0.06 -0.28 -0.31 -0.08 -0.18 17 1 -0.01 -0.04 -0.04 -0.28 0.06 -0.28 0.31 -0.08 0.18 18 1 -0.20 0.10 -0.09 0.16 -0.04 0.03 0.43 -0.02 0.30 19 1 0.19 0.10 0.09 0.16 0.05 0.03 -0.43 -0.02 -0.30 20 1 -0.41 -0.27 -0.40 -0.37 -0.17 -0.33 0.05 -0.01 -0.01 21 1 0.43 -0.28 0.41 -0.35 0.16 -0.31 -0.05 -0.01 0.01 22 1 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.08 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 22 23 24 A A A Frequencies -- 945.8606 957.8843 978.2214 Red. masses -- 1.4045 1.4636 2.1224 Frc consts -- 0.7403 0.7912 1.1966 IR Inten -- 0.1630 1.4323 45.9781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.10 -0.03 -0.07 -0.01 0.00 -0.01 2 6 -0.02 -0.01 -0.06 0.10 -0.03 0.07 0.01 0.00 0.01 3 6 0.06 -0.05 0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 4 6 0.06 0.05 0.01 0.01 0.04 0.00 0.00 -0.01 0.00 5 6 0.01 -0.01 0.02 0.00 0.01 0.01 0.03 -0.01 -0.03 6 6 0.01 0.01 0.02 0.00 0.01 -0.01 -0.03 -0.01 0.03 7 6 -0.03 -0.05 0.05 -0.06 -0.01 -0.02 0.00 0.00 0.01 8 6 -0.03 0.05 0.05 0.06 -0.01 0.02 0.00 0.00 -0.01 9 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.13 0.01 10 8 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.01 0.13 -0.01 11 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.23 0.00 12 1 0.02 0.15 0.05 -0.03 -0.04 -0.18 0.00 0.02 0.00 13 1 0.01 -0.08 0.08 -0.13 -0.03 0.18 0.03 0.02 -0.03 14 1 0.02 -0.15 0.05 0.03 -0.04 0.18 0.00 0.02 0.00 15 1 0.01 0.08 0.08 0.13 -0.03 -0.18 -0.03 0.02 0.03 16 1 0.25 0.01 0.16 0.40 0.01 0.38 0.03 0.02 0.04 17 1 0.25 -0.01 0.16 -0.40 0.01 -0.38 -0.03 0.02 -0.04 18 1 -0.41 0.05 -0.32 0.26 -0.02 0.14 -0.05 0.00 -0.05 19 1 -0.41 -0.05 -0.32 -0.26 -0.02 -0.14 0.05 0.00 0.05 20 1 -0.13 -0.18 -0.19 0.02 0.03 0.03 0.43 -0.29 -0.14 21 1 -0.13 0.18 -0.19 -0.02 0.03 -0.03 -0.43 -0.29 0.14 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.56 0.00 25 26 27 A A A Frequencies -- 986.9207 1001.0052 1008.2522 Red. masses -- 1.4889 2.3660 1.6367 Frc consts -- 0.8545 1.3968 0.9803 IR Inten -- 1.2129 10.6445 2.0307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 0.01 0.02 -0.02 -0.05 2 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.02 0.05 3 6 0.00 0.00 0.00 0.02 0.07 0.09 -0.06 0.07 -0.01 4 6 0.00 0.00 0.00 0.02 -0.07 0.09 0.06 0.07 0.01 5 6 0.01 0.00 0.00 0.01 -0.01 0.03 0.01 0.01 0.00 6 6 0.01 0.00 0.00 0.01 0.01 0.03 -0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.03 0.16 -0.13 0.13 -0.01 -0.04 8 6 0.00 0.00 0.00 0.03 -0.16 -0.13 -0.13 -0.01 0.04 9 8 0.03 0.00 0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 10 8 0.03 0.00 0.04 0.01 0.01 -0.02 0.00 0.00 0.00 11 6 -0.13 0.00 -0.14 -0.03 0.00 0.03 0.00 -0.01 0.00 12 1 0.00 -0.01 0.00 0.03 -0.13 -0.09 -0.01 -0.13 0.43 13 1 0.01 -0.01 -0.01 0.04 -0.24 -0.05 0.15 -0.12 -0.14 14 1 0.00 0.01 0.00 0.03 0.13 -0.09 0.01 -0.13 -0.43 15 1 0.01 0.01 -0.01 0.04 0.24 -0.05 -0.15 -0.12 0.14 16 1 0.00 0.00 0.00 0.01 0.13 0.14 0.15 -0.20 -0.07 17 1 0.00 0.00 0.00 0.01 -0.13 0.14 -0.15 -0.20 0.07 18 1 0.00 0.00 0.01 -0.33 0.11 0.25 0.28 -0.02 0.25 19 1 0.00 0.00 0.01 -0.33 -0.11 0.25 -0.28 -0.02 -0.25 20 1 -0.01 0.01 0.00 -0.09 -0.26 -0.24 0.01 -0.02 -0.02 21 1 -0.01 -0.01 0.00 -0.09 0.26 -0.24 -0.01 -0.02 0.02 22 1 0.66 0.00 -0.18 -0.06 0.00 0.03 0.00 -0.01 0.00 23 1 -0.32 0.00 0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1029.7604 1045.1222 1052.9769 Red. masses -- 1.0700 1.8259 2.1231 Frc consts -- 0.6685 1.1751 1.3869 IR Inten -- 0.3720 41.2128 14.0629 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 -0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 3 6 0.00 0.01 0.01 0.02 0.00 0.03 -0.08 -0.08 -0.11 4 6 0.00 0.01 -0.01 0.02 0.00 0.03 0.08 -0.08 0.11 5 6 -0.01 0.00 0.02 0.00 0.03 0.01 0.05 0.02 -0.01 6 6 0.01 0.00 -0.02 0.00 -0.03 0.01 -0.05 0.01 0.01 7 6 0.00 0.00 -0.01 0.00 0.02 -0.02 0.04 0.02 0.13 8 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.04 0.01 -0.13 9 8 0.02 -0.02 0.02 -0.06 -0.05 0.04 -0.02 -0.02 0.02 10 8 -0.02 -0.02 -0.02 -0.06 0.05 0.04 0.02 -0.02 -0.02 11 6 0.00 0.03 0.00 0.17 0.00 -0.14 0.00 0.04 0.00 12 1 -0.01 -0.02 0.00 0.02 0.03 -0.03 0.08 0.26 -0.04 13 1 -0.01 0.00 0.02 -0.01 -0.14 0.06 0.18 0.13 -0.32 14 1 0.01 -0.02 0.00 0.02 -0.03 -0.03 -0.08 0.26 0.04 15 1 0.01 0.00 -0.02 -0.01 0.14 0.06 -0.18 0.13 0.32 16 1 0.00 -0.02 -0.01 0.02 0.02 0.03 -0.08 0.30 0.21 17 1 0.00 -0.02 0.01 0.02 -0.02 0.03 0.08 0.30 -0.21 18 1 -0.01 0.01 0.01 -0.16 0.03 -0.01 0.23 -0.12 0.05 19 1 0.01 0.01 -0.01 -0.16 -0.03 -0.01 -0.23 -0.12 -0.05 20 1 -0.07 0.06 0.05 -0.41 0.40 0.22 -0.05 -0.01 -0.06 21 1 0.07 0.06 -0.05 -0.41 -0.40 0.21 0.05 -0.01 0.06 22 1 0.00 0.77 0.00 0.16 0.00 -0.11 0.00 0.05 0.00 23 1 0.00 -0.62 0.00 0.14 0.00 -0.13 0.00 -0.09 0.00 31 32 33 A A A Frequencies -- 1068.6808 1086.3566 1108.8369 Red. masses -- 4.2523 3.3624 1.4944 Frc consts -- 2.8613 2.3380 1.0826 IR Inten -- 1.8294 30.9477 2.3798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.06 0.04 2 6 0.00 0.01 0.00 0.01 0.01 -0.01 -0.06 0.06 0.04 3 6 -0.02 -0.03 -0.02 0.00 -0.03 0.03 -0.01 0.07 0.02 4 6 0.02 -0.03 0.02 0.00 0.03 0.03 -0.01 -0.07 0.02 5 6 -0.16 0.03 0.21 0.15 0.04 -0.15 -0.03 0.00 0.01 6 6 0.16 0.03 -0.21 0.15 -0.04 -0.15 -0.03 0.00 0.01 7 6 0.02 0.00 0.03 0.01 0.01 -0.01 0.05 -0.05 -0.04 8 6 -0.02 0.00 -0.03 0.01 -0.01 -0.01 0.05 0.05 -0.04 9 8 0.14 0.05 -0.12 -0.07 0.17 0.04 0.02 -0.02 -0.01 10 8 -0.14 0.05 0.12 -0.07 -0.17 0.04 0.02 0.02 -0.01 11 6 0.00 -0.22 0.00 -0.12 0.00 0.11 0.00 0.00 0.00 12 1 0.02 0.06 0.01 0.04 0.16 -0.11 0.07 0.35 -0.31 13 1 0.04 0.03 -0.08 -0.02 -0.31 0.18 -0.03 -0.28 0.19 14 1 -0.02 0.06 -0.01 0.04 -0.16 -0.11 0.07 -0.35 -0.31 15 1 -0.04 0.03 0.08 -0.02 0.31 0.18 -0.03 0.28 0.19 16 1 -0.03 0.08 0.03 0.01 0.01 0.00 -0.04 -0.01 0.09 17 1 0.03 0.08 -0.03 0.01 -0.01 0.00 -0.04 0.01 0.09 18 1 0.04 -0.04 0.04 -0.16 0.00 0.02 0.22 0.05 -0.27 19 1 -0.04 -0.04 -0.04 -0.16 0.00 0.02 0.22 -0.05 -0.27 20 1 -0.48 -0.09 -0.10 -0.02 0.38 0.12 0.06 -0.04 0.01 21 1 0.48 -0.09 0.10 -0.02 -0.38 0.12 0.06 0.04 0.01 22 1 0.00 0.22 0.00 -0.21 0.00 0.10 0.03 0.00 -0.01 23 1 0.00 0.36 0.00 -0.12 0.00 0.16 0.01 0.00 -0.02 34 35 36 A A A Frequencies -- 1142.5765 1143.5647 1168.6161 Red. masses -- 1.1135 1.4775 2.0580 Frc consts -- 0.8564 1.1384 1.6559 IR Inten -- 1.0340 15.3032 118.6684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.04 0.02 -0.02 -0.01 0.01 2 6 0.00 0.00 0.00 -0.05 0.04 0.02 -0.02 0.01 0.01 3 6 0.01 0.00 0.02 0.05 0.06 0.06 0.01 0.01 -0.02 4 6 -0.01 0.00 -0.02 0.05 -0.06 0.06 0.01 -0.01 -0.02 5 6 0.00 0.00 0.00 0.05 0.00 -0.01 -0.05 0.00 0.06 6 6 0.00 0.00 0.00 0.05 0.00 -0.01 -0.05 0.00 0.06 7 6 0.07 0.00 0.01 -0.01 -0.04 -0.05 -0.01 0.03 0.01 8 6 -0.06 0.00 -0.01 -0.01 0.04 -0.05 -0.01 -0.03 0.01 9 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.11 0.04 -0.09 10 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.11 -0.04 -0.09 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.11 0.00 0.09 12 1 0.07 0.41 -0.13 -0.05 -0.22 0.13 0.01 0.02 -0.02 13 1 -0.01 -0.50 0.19 0.11 0.33 -0.29 0.01 0.04 -0.03 14 1 -0.07 0.41 0.13 -0.05 0.22 0.13 0.01 -0.02 -0.02 15 1 0.01 -0.50 -0.19 0.11 -0.33 -0.29 0.01 -0.04 -0.03 16 1 -0.01 0.02 0.01 -0.06 0.11 0.12 0.13 -0.30 -0.08 17 1 0.01 0.02 -0.01 -0.06 -0.11 0.12 0.13 0.30 -0.08 18 1 -0.05 0.00 0.09 0.13 0.07 -0.36 -0.03 0.02 0.02 19 1 0.05 0.00 -0.09 0.13 -0.07 -0.36 -0.03 -0.02 0.02 20 1 0.00 0.02 0.02 -0.16 0.06 -0.02 -0.44 0.33 0.20 21 1 0.00 0.02 -0.02 -0.16 -0.06 -0.02 -0.44 -0.33 0.20 22 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 0.03 23 1 0.00 -0.01 0.00 -0.01 0.00 0.03 -0.03 0.00 -0.05 37 38 39 A A A Frequencies -- 1173.5875 1189.6910 1192.1831 Red. masses -- 1.3212 1.0305 1.3216 Frc consts -- 1.0722 0.8593 1.1067 IR Inten -- 54.9548 0.2395 0.7280 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.04 -0.04 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 4 6 -0.02 0.03 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 5 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.05 0.06 0.04 6 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.05 0.06 -0.04 7 6 0.01 -0.05 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 8 6 0.01 0.05 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 9 8 0.04 0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 10 8 0.04 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 11 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 12 1 0.00 -0.01 0.02 -0.04 -0.18 0.06 0.01 0.01 0.00 13 1 -0.03 -0.06 0.07 0.00 -0.05 0.03 -0.02 -0.01 0.01 14 1 0.00 0.01 0.02 0.04 -0.18 -0.06 -0.01 0.01 0.00 15 1 -0.03 0.06 0.07 0.00 -0.05 -0.03 0.02 -0.01 -0.01 16 1 -0.25 0.60 0.17 -0.13 0.31 0.11 0.00 0.00 0.00 17 1 -0.25 -0.60 0.17 0.13 0.31 -0.11 0.00 0.00 0.00 18 1 0.00 -0.04 0.04 -0.30 -0.01 0.49 -0.01 0.00 0.02 19 1 0.00 0.04 0.04 0.30 -0.01 -0.49 0.01 0.00 -0.02 20 1 -0.10 0.10 0.08 0.01 0.01 0.01 0.38 -0.39 -0.22 21 1 -0.10 -0.10 0.08 -0.01 0.01 -0.01 -0.38 -0.39 0.22 22 1 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.38 0.00 23 1 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.38 0.00 40 41 42 A A A Frequencies -- 1201.3533 1271.8281 1282.0648 Red. masses -- 1.0819 1.1163 1.3964 Frc consts -- 0.9200 1.0638 1.3523 IR Inten -- 8.0415 15.4844 2.9226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 -0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 4 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.02 5 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 6 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 7 6 0.00 -0.04 0.01 -0.02 -0.03 0.06 0.00 0.12 0.01 8 6 0.00 0.04 0.01 0.02 -0.03 -0.06 0.00 -0.12 0.01 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 12 1 0.04 0.37 -0.29 0.24 0.19 0.41 0.19 0.29 0.17 13 1 0.11 0.32 -0.23 -0.38 0.18 0.23 -0.23 0.24 0.08 14 1 0.04 -0.37 -0.29 -0.24 0.19 -0.41 0.19 -0.29 0.17 15 1 0.11 -0.32 -0.23 0.38 0.18 -0.23 -0.23 -0.24 0.07 16 1 -0.02 0.05 0.03 0.00 0.00 0.00 -0.06 0.11 0.04 17 1 -0.02 -0.05 0.03 0.00 0.00 0.00 -0.06 -0.11 0.04 18 1 -0.14 0.00 0.28 -0.02 0.00 0.04 0.08 -0.01 -0.20 19 1 -0.14 0.00 0.28 0.02 0.00 -0.04 0.08 0.01 -0.20 20 1 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 21 1 -0.06 0.01 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 22 1 0.01 0.00 0.00 0.00 -0.06 0.00 0.39 0.00 -0.03 23 1 0.00 0.00 -0.01 0.00 -0.06 0.00 0.10 0.00 -0.38 43 44 45 A A A Frequencies -- 1284.7695 1287.6828 1301.6410 Red. masses -- 1.5374 1.1844 1.5576 Frc consts -- 1.4952 1.1571 1.5549 IR Inten -- 5.0832 36.5529 5.4405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 2 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 3 6 0.01 -0.03 -0.04 0.00 -0.02 -0.02 0.01 -0.01 -0.02 4 6 0.01 0.03 -0.04 0.00 0.02 -0.02 -0.01 -0.01 0.02 5 6 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.06 0.05 0.05 6 6 -0.01 0.01 0.01 0.01 0.00 -0.01 0.06 0.05 -0.05 7 6 -0.01 0.12 0.06 -0.02 0.04 0.07 0.00 -0.01 0.00 8 6 -0.01 -0.12 0.06 -0.02 -0.04 0.07 0.00 -0.01 0.00 9 8 0.01 0.01 -0.01 -0.01 0.00 0.01 0.05 -0.04 -0.03 10 8 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.05 -0.04 0.03 11 6 0.06 0.00 -0.05 -0.03 0.00 0.03 0.00 0.14 0.00 12 1 0.00 0.09 -0.16 -0.19 -0.18 -0.34 -0.02 0.02 -0.09 13 1 0.07 0.03 -0.08 0.30 -0.18 -0.18 0.05 0.02 -0.05 14 1 0.00 -0.09 -0.15 -0.19 0.18 -0.34 0.02 0.02 0.09 15 1 0.07 -0.03 -0.08 0.30 0.18 -0.18 -0.05 0.02 0.05 16 1 -0.07 0.14 0.05 -0.03 0.07 0.02 0.06 -0.13 -0.05 17 1 -0.07 -0.14 0.05 -0.03 -0.07 0.02 -0.06 -0.13 0.05 18 1 0.11 -0.02 -0.23 0.05 -0.01 -0.12 -0.05 -0.01 0.09 19 1 0.11 0.02 -0.23 0.05 0.01 -0.12 0.05 -0.01 -0.09 20 1 -0.03 0.01 0.02 0.02 -0.01 -0.01 0.11 -0.15 -0.09 21 1 -0.03 -0.01 0.02 0.02 0.01 -0.01 -0.11 -0.15 0.09 22 1 -0.58 0.00 0.04 0.36 0.00 -0.02 0.00 -0.61 0.00 23 1 -0.15 0.00 0.56 0.10 0.00 -0.35 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1305.0276 1346.7326 1384.7977 Red. masses -- 1.3364 1.8657 4.6632 Frc consts -- 1.3410 1.9936 5.2688 IR Inten -- 0.2867 20.1905 28.2856 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 -0.01 0.03 0.00 0.07 -0.16 -0.06 2 6 -0.03 -0.06 0.02 0.01 0.03 0.00 0.07 0.16 -0.06 3 6 -0.04 0.02 0.07 0.03 -0.05 -0.07 -0.01 -0.08 0.15 4 6 0.04 0.02 -0.07 -0.03 -0.05 0.07 -0.01 0.08 0.15 5 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.10 0.30 -0.02 6 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.10 -0.30 -0.02 7 6 0.01 0.04 0.00 -0.04 0.11 0.13 -0.01 0.03 -0.03 8 6 -0.01 0.04 0.00 0.04 0.11 -0.13 -0.01 -0.03 -0.03 9 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 10 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.03 0.03 -0.01 11 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 12 1 -0.03 -0.16 0.13 -0.09 -0.42 0.17 0.01 0.13 -0.12 13 1 -0.03 -0.16 0.10 -0.01 -0.39 0.19 0.09 0.22 -0.21 14 1 0.03 -0.16 -0.13 0.09 -0.42 -0.17 0.01 -0.13 -0.12 15 1 0.03 -0.16 -0.10 0.01 -0.39 -0.19 0.09 -0.22 -0.21 16 1 -0.20 0.41 0.15 0.10 -0.20 -0.07 -0.02 -0.06 -0.07 17 1 0.20 0.41 -0.15 -0.10 -0.20 0.07 -0.02 0.06 -0.07 18 1 0.21 0.01 -0.33 -0.02 -0.03 -0.01 -0.19 -0.02 -0.08 19 1 -0.21 0.01 0.33 0.02 -0.03 0.01 -0.19 0.02 -0.08 20 1 0.04 -0.04 -0.02 -0.01 0.00 -0.01 0.38 0.11 -0.02 21 1 -0.04 -0.04 0.02 0.01 0.00 0.01 0.38 -0.11 -0.02 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 23 1 0.00 -0.16 0.00 0.00 0.01 0.00 -0.03 0.00 0.03 49 50 51 A A A Frequencies -- 1443.8291 1549.3948 1598.3406 Red. masses -- 3.5461 8.6813 7.9384 Frc consts -- 4.3554 12.2789 11.9487 IR Inten -- 2.2804 20.7820 6.8980 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 -0.07 -0.14 0.35 0.11 -0.26 0.19 0.23 2 6 0.07 -0.23 -0.07 -0.14 -0.35 0.11 0.26 0.19 -0.23 3 6 -0.14 -0.01 0.18 0.12 0.13 -0.16 -0.24 -0.15 0.28 4 6 -0.14 0.01 0.18 0.12 -0.13 -0.16 0.24 -0.15 -0.28 5 6 0.00 -0.03 0.00 0.01 0.37 0.02 0.01 0.01 0.01 6 6 0.00 0.03 0.00 0.01 -0.37 0.02 -0.01 0.01 -0.01 7 6 0.02 0.01 -0.04 0.00 -0.02 0.02 0.02 0.01 -0.05 8 6 0.02 -0.01 -0.04 0.00 0.02 0.02 -0.02 0.01 0.05 9 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 12 1 0.01 0.13 -0.15 0.01 -0.10 0.11 0.02 -0.10 0.16 13 1 0.03 0.08 -0.07 -0.04 -0.10 0.09 -0.04 -0.05 0.05 14 1 0.01 -0.13 -0.15 0.01 0.10 0.11 -0.02 -0.10 -0.16 15 1 0.03 -0.08 -0.07 -0.04 0.10 0.09 0.04 -0.05 -0.05 16 1 0.23 -0.19 -0.20 0.02 0.04 0.06 0.06 -0.32 0.00 17 1 0.23 0.19 -0.20 0.02 -0.04 0.06 -0.06 -0.32 0.00 18 1 0.27 -0.06 -0.35 0.07 0.09 -0.09 0.03 -0.15 -0.10 19 1 0.27 0.06 -0.35 0.07 -0.09 -0.09 -0.03 -0.15 0.10 20 1 -0.04 0.00 0.01 0.16 0.09 -0.22 0.00 -0.01 -0.02 21 1 -0.04 0.00 0.01 0.16 -0.09 -0.22 0.00 -0.01 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 23 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0604 2657.0463 2673.2227 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1842 25.9029 76.3180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 8 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 12 1 0.43 -0.18 -0.16 0.02 -0.01 -0.01 0.43 -0.18 -0.16 13 1 0.31 0.17 0.36 0.01 0.00 0.01 0.30 0.18 0.36 14 1 -0.43 -0.18 0.16 0.02 0.01 -0.01 0.43 0.18 -0.16 15 1 -0.31 0.18 -0.36 0.01 0.00 0.01 0.30 -0.18 0.36 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 0.00 -0.74 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.64 0.00 -0.17 0.05 0.00 0.01 55 56 57 A A A Frequencies -- 2697.1543 2732.6509 2733.9107 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3683 9.0477 43.2485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 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 6 0.00 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.03 8 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.01 0.02 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.45 -0.17 -0.13 0.45 -0.17 -0.13 13 1 0.02 0.01 0.02 -0.32 -0.15 -0.33 -0.32 -0.16 -0.33 14 1 0.01 0.00 0.00 -0.45 -0.17 0.13 0.45 0.17 -0.13 15 1 0.02 -0.01 0.02 0.32 -0.16 0.33 -0.32 0.15 -0.33 16 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 17 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 0.02 0.13 0.01 -0.02 -0.12 -0.01 19 1 0.00 0.00 0.00 -0.02 0.13 -0.01 -0.02 0.12 -0.01 20 1 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.02 23 1 -0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3263 2741.4522 2747.5171 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.1785 38.6708 176.3317 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 4 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.02 0.00 5 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.04 0.03 6 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.04 -0.03 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.03 0.03 0.09 -0.03 -0.03 -0.02 0.01 0.01 13 1 0.06 0.03 0.06 -0.05 -0.02 -0.05 0.01 0.00 0.01 14 1 0.09 0.03 -0.03 0.09 0.03 -0.03 0.02 0.01 -0.01 15 1 -0.06 0.03 -0.06 -0.05 0.02 -0.05 -0.01 0.00 -0.01 16 1 -0.08 -0.07 0.09 0.07 0.06 -0.08 -0.04 -0.03 0.04 17 1 0.08 -0.07 -0.09 0.07 -0.07 -0.08 0.04 -0.03 -0.04 18 1 0.10 0.62 0.05 0.10 0.65 0.06 0.04 0.23 0.02 19 1 -0.10 0.62 -0.05 0.10 -0.65 0.06 -0.04 0.23 -0.02 20 1 -0.06 -0.16 0.17 0.05 0.12 -0.13 0.17 0.44 -0.46 21 1 0.06 -0.16 -0.17 0.05 -0.12 -0.13 -0.17 0.44 0.46 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6235 2759.1023 2770.1301 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5651 75.1893 144.5060 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.03 0.03 -0.03 -0.03 -0.02 0.04 2 6 0.01 0.00 -0.01 -0.03 0.03 0.03 -0.03 0.02 0.04 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 -0.01 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 6 6 -0.01 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.01 0.01 0.01 0.00 0.00 -0.03 0.01 0.01 13 1 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.02 14 1 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.03 -0.01 0.01 15 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.02 16 1 -0.10 -0.09 0.12 -0.38 -0.34 0.46 0.37 0.34 -0.44 17 1 -0.10 0.09 0.12 0.38 -0.34 -0.46 0.37 -0.34 -0.44 18 1 -0.02 -0.15 -0.01 -0.03 -0.15 -0.01 -0.03 -0.16 -0.01 19 1 -0.02 0.15 -0.01 0.03 -0.15 0.01 -0.03 0.16 -0.01 20 1 0.17 0.44 -0.47 0.00 -0.01 0.01 0.04 0.09 -0.10 21 1 0.17 -0.44 -0.47 0.00 -0.01 -0.01 0.04 -0.09 -0.10 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.848011643.934211763.82066 X 0.99984 0.00000 -0.01798 Y 0.00000 1.00000 -0.00005 Z 0.01798 0.00005 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90003 1.09782 1.02320 1 imaginary frequencies ignored. Zero-point vibrational energy 469171.6 (Joules/Mol) 112.13471 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.55 160.89 239.55 299.06 308.64 (Kelvin) 326.33 371.85 514.83 651.08 745.08 803.09 822.75 1001.85 1108.62 1110.82 1140.17 1193.40 1235.79 1238.28 1342.82 1360.88 1378.18 1407.44 1419.96 1440.22 1450.65 1481.59 1503.70 1515.00 1537.59 1563.02 1595.37 1643.91 1645.33 1681.38 1688.53 1711.70 1715.28 1728.48 1829.87 1844.60 1848.49 1852.69 1872.77 1877.64 1937.65 1992.41 2077.35 2229.23 2299.65 3814.28 3822.89 3846.17 3880.60 3931.67 3933.48 3938.40 3944.33 3953.06 3960.41 3969.73 3985.59 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144337 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.800 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407154D-66 -66.390241 -152.869179 Total V=0 0.638221D+16 15.804971 36.392291 Vib (Bot) 0.929687D-80 -80.031663 -184.279715 Vib (Bot) 1 0.226568D+01 0.355198 0.817875 Vib (Bot) 2 0.183086D+01 0.262656 0.604787 Vib (Bot) 3 0.121175D+01 0.083413 0.192066 Vib (Bot) 4 0.956365D+00 -0.019376 -0.044615 Vib (Bot) 5 0.924184D+00 -0.034242 -0.078844 Vib (Bot) 6 0.869578D+00 -0.060691 -0.139747 Vib (Bot) 7 0.752107D+00 -0.123720 -0.284876 Vib (Bot) 8 0.512979D+00 -0.289900 -0.667520 Vib (Bot) 9 0.378180D+00 -0.422301 -0.972385 Vib (Bot) 10 0.312308D+00 -0.505417 -1.163766 Vib (Bot) 11 0.278941D+00 -0.554488 -1.276756 Vib (Bot) 12 0.268651D+00 -0.570811 -1.314342 Vib (V=0) 0.145730D+03 2.163549 4.981755 Vib (V=0) 1 0.282019D+01 0.450279 1.036806 Vib (V=0) 2 0.239791D+01 0.379833 0.874597 Vib (V=0) 3 0.181085D+01 0.257883 0.593799 Vib (V=0) 4 0.157918D+01 0.198432 0.456907 Vib (V=0) 5 0.155077D+01 0.190547 0.438751 Vib (V=0) 6 0.150308D+01 0.176982 0.407515 Vib (V=0) 7 0.140314D+01 0.147102 0.338714 Vib (V=0) 8 0.121634D+01 0.085056 0.195849 Vib (V=0) 9 0.112691D+01 0.051890 0.119482 Vib (V=0) 10 0.108952D+01 0.037236 0.085739 Vib (V=0) 11 0.107255D+01 0.030416 0.070034 Vib (V=0) 12 0.106760D+01 0.028410 0.065416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594077D+06 5.773843 13.294765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000824 0.000002752 0.000001814 2 6 0.000004558 -0.000002252 -0.000005839 3 6 -0.000011466 0.000001253 0.000013263 4 6 0.000002551 0.000007996 -0.000008131 5 6 0.000000689 0.000003073 -0.000004145 6 6 0.000001296 -0.000006648 -0.000001132 7 6 0.000001336 -0.000003657 -0.000004962 8 6 0.000000064 -0.000006223 0.000005951 9 8 0.000000645 0.000000496 0.000001829 10 8 -0.000003290 -0.000002563 0.000000515 11 6 -0.000002299 -0.000000239 -0.000000076 12 1 0.000000311 0.000000324 -0.000000504 13 1 0.000000390 -0.000000886 0.000000429 14 1 0.000000285 0.000000441 0.000001440 15 1 0.000000170 -0.000000582 -0.000001423 16 1 -0.000000473 0.000000875 0.000001937 17 1 -0.000000086 0.000000737 0.000000003 18 1 0.000004695 -0.000000769 0.000000978 19 1 0.000001743 0.000001887 -0.000001829 20 1 -0.000000920 0.000002999 -0.000000448 21 1 -0.000000740 0.000001045 0.000000228 22 1 -0.000000370 -0.000000215 0.000000429 23 1 0.000000088 0.000000155 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013263 RMS 0.000003383 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008392 RMS 0.000001485 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 --- -0.09982 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02983 0.03118 Eigenvalues --- 0.03182 0.03705 0.03859 0.03949 0.04551 Eigenvalues --- 0.04591 0.04626 0.04841 0.05331 0.05375 Eigenvalues --- 0.06061 0.06232 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10241 0.10605 0.12985 0.15255 Eigenvalues --- 0.18455 0.20153 0.22597 0.22809 0.23486 Eigenvalues --- 0.24132 0.24921 0.26028 0.26082 0.26379 Eigenvalues --- 0.26565 0.26634 0.27614 0.28282 0.29315 Eigenvalues --- 0.30181 0.32430 0.32622 0.34101 0.40548 Eigenvalues --- 0.48186 0.48692 0.58003 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R1 R2 1 0.57755 0.57740 -0.16466 0.16172 -0.14558 R4 D58 D60 D64 D67 1 -0.14554 0.14386 -0.14386 0.11832 -0.11829 Angle between quadratic step and forces= 79.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007760 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R2 2.62799 0.00000 0.00000 -0.00002 -0.00002 2.62797 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 2.62794 0.00001 0.00000 0.00003 0.00003 2.62797 R5 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R6 4.05280 0.00000 0.00000 -0.00031 -0.00031 4.05249 R7 2.84865 -0.00001 0.00000 -0.00002 -0.00002 2.84863 R8 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R9 4.05216 0.00000 0.00000 0.00033 0.00033 4.05249 R10 2.84862 0.00001 0.00000 0.00002 0.00002 2.84863 R11 2.05901 0.00000 0.00000 -0.00001 -0.00001 2.05901 R12 2.64723 0.00001 0.00000 0.00001 0.00001 2.64724 R13 2.66903 0.00000 0.00000 -0.00002 -0.00002 2.66901 R14 2.02849 0.00000 0.00000 -0.00001 -0.00001 2.02848 R15 2.66898 0.00000 0.00000 0.00003 0.00003 2.66901 R16 2.02847 0.00000 0.00000 0.00001 0.00001 2.02848 R17 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R18 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R19 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R20 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R21 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R22 2.74457 0.00000 0.00000 0.00001 0.00001 2.74458 R23 2.74459 0.00000 0.00000 -0.00001 -0.00001 2.74458 R24 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R25 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R26 4.29139 0.00000 0.00000 0.00054 0.00054 4.29193 R27 4.29197 0.00000 0.00000 -0.00004 -0.00004 4.29193 A1 2.05848 0.00000 0.00000 0.00002 0.00002 2.05849 A2 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A3 2.11456 0.00000 0.00000 -0.00002 -0.00002 2.11454 A4 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A5 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A6 2.11454 0.00000 0.00000 0.00001 0.00001 2.11454 A7 1.66898 0.00000 0.00000 0.00004 0.00004 1.66902 A8 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A9 2.10641 0.00000 0.00000 -0.00005 -0.00005 2.10636 A10 1.69701 0.00000 0.00000 0.00010 0.00010 1.69711 A11 1.71085 0.00000 0.00000 0.00005 0.00005 1.71090 A12 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A13 1.66906 0.00000 0.00000 -0.00004 -0.00004 1.66902 A14 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A15 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A16 1.69721 0.00000 0.00000 -0.00010 -0.00010 1.69711 A17 1.71086 0.00000 0.00000 0.00005 0.00005 1.71090 A18 2.00365 0.00000 0.00000 0.00004 0.00004 2.00368 A19 1.88091 0.00000 0.00000 -0.00002 -0.00002 1.88089 A20 1.79126 0.00000 0.00000 -0.00001 -0.00001 1.79125 A21 1.53303 0.00000 0.00000 -0.00013 -0.00013 1.53290 A22 1.90598 0.00000 0.00000 0.00001 0.00001 1.90598 A23 2.30110 0.00000 0.00000 0.00008 0.00008 2.30118 A24 1.94095 0.00000 0.00000 0.00001 0.00001 1.94096 A25 1.88087 0.00000 0.00000 0.00003 0.00003 1.88089 A26 1.79125 0.00000 0.00000 0.00001 0.00001 1.79125 A27 1.53276 0.00000 0.00000 0.00013 0.00013 1.53290 A28 1.90600 0.00000 0.00000 -0.00001 -0.00001 1.90598 A29 2.30123 0.00000 0.00000 -0.00005 -0.00005 2.30118 A30 1.94099 0.00000 0.00000 -0.00003 -0.00003 1.94096 A31 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A32 1.91817 0.00000 0.00000 0.00003 0.00003 1.91820 A33 1.88377 0.00000 0.00000 -0.00002 -0.00002 1.88375 A34 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A35 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A36 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84595 A37 1.96885 0.00000 0.00000 0.00001 0.00001 1.96886 A38 1.91822 0.00000 0.00000 -0.00002 -0.00002 1.91820 A39 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A40 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A41 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A42 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A43 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A44 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A45 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A46 1.89788 0.00000 0.00000 -0.00001 -0.00001 1.89787 A47 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A48 1.89787 0.00000 0.00000 0.00001 0.00001 1.89787 A49 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A50 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A51 2.14666 0.00000 0.00000 -0.00006 -0.00006 2.14660 A52 2.14650 0.00000 0.00000 0.00010 0.00010 2.14660 A53 1.81225 0.00000 0.00000 -0.00012 -0.00012 1.81213 A54 1.81210 0.00000 0.00000 0.00003 0.00003 1.81213 A55 1.07253 0.00000 0.00000 -0.00007 -0.00007 1.07246 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 2.96994 0.00000 0.00000 0.00003 0.00003 2.96997 D3 -2.96998 0.00000 0.00000 0.00000 0.00000 -2.96997 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.16006 0.00000 0.00000 0.00009 0.00009 -1.15998 D6 0.61608 0.00000 0.00000 -0.00006 -0.00006 0.61602 D7 -2.95433 0.00000 0.00000 0.00006 0.00006 -2.95427 D8 1.80807 0.00000 0.00000 0.00012 0.00012 1.80818 D9 -2.69898 0.00000 0.00000 -0.00002 -0.00002 -2.69900 D10 0.01380 0.00000 0.00000 0.00009 0.00009 0.01389 D11 1.15989 0.00000 0.00000 0.00008 0.00008 1.15998 D12 -0.61597 0.00000 0.00000 -0.00005 -0.00005 -0.61602 D13 2.95412 0.00000 0.00000 0.00015 0.00015 2.95427 D14 -1.80826 0.00000 0.00000 0.00008 0.00008 -1.80818 D15 2.69906 0.00000 0.00000 -0.00006 -0.00006 2.69900 D16 -0.01404 0.00000 0.00000 0.00015 0.00015 -0.01389 D17 -1.01680 0.00000 0.00000 -0.00009 -0.00009 -1.01688 D18 -3.02744 0.00000 0.00000 -0.00009 -0.00009 -3.02752 D19 1.31400 0.00000 0.00000 -0.00009 -0.00009 1.31391 D20 1.10298 0.00000 0.00000 -0.00008 -0.00008 1.10290 D21 -0.90766 0.00000 0.00000 -0.00008 -0.00008 -0.90774 D22 -2.84941 0.00000 0.00000 -0.00008 -0.00008 -2.84949 D23 3.13487 0.00000 0.00000 -0.00005 -0.00005 3.13482 D24 1.12423 0.00000 0.00000 -0.00005 -0.00005 1.12418 D25 -0.81752 0.00000 0.00000 -0.00005 -0.00005 -0.81757 D26 0.58674 0.00000 0.00000 0.00009 0.00009 0.58683 D27 2.74950 0.00000 0.00000 0.00011 0.00011 2.74961 D28 -1.52848 0.00000 0.00000 0.00010 0.00010 -1.52837 D29 -1.17331 0.00000 0.00000 -0.00001 -0.00001 -1.17332 D30 0.98945 0.00000 0.00000 0.00000 0.00000 0.98945 D31 2.99466 0.00000 0.00000 0.00000 0.00000 2.99466 D32 -2.95942 0.00000 0.00000 -0.00011 -0.00011 -2.95954 D33 -0.79666 0.00000 0.00000 -0.00010 -0.00010 -0.79676 D34 1.20854 0.00000 0.00000 -0.00010 -0.00010 1.20844 D35 1.01698 0.00000 0.00000 -0.00009 -0.00009 1.01688 D36 3.02762 0.00000 0.00000 -0.00010 -0.00010 3.02752 D37 -1.31379 0.00000 0.00000 -0.00012 -0.00012 -1.31391 D38 -1.10283 0.00000 0.00000 -0.00007 -0.00007 -1.10290 D39 0.90781 0.00000 0.00000 -0.00007 -0.00007 0.90774 D40 2.84959 0.00000 0.00000 -0.00009 -0.00009 2.84949 D41 -3.13473 0.00000 0.00000 -0.00009 -0.00009 -3.13482 D42 -1.12408 0.00000 0.00000 -0.00010 -0.00010 -1.12418 D43 0.81769 0.00000 0.00000 -0.00012 -0.00012 0.81757 D44 -0.58692 0.00000 0.00000 0.00009 0.00009 -0.58683 D45 -2.74971 0.00000 0.00000 0.00010 0.00010 -2.74961 D46 1.52828 0.00000 0.00000 0.00009 0.00009 1.52837 D47 1.17334 0.00000 0.00000 -0.00002 -0.00002 1.17332 D48 -0.98944 0.00000 0.00000 -0.00001 -0.00001 -0.98945 D49 -2.99464 0.00000 0.00000 -0.00002 -0.00002 -2.99466 D50 2.95955 0.00000 0.00000 -0.00001 -0.00001 2.95954 D51 0.79676 0.00000 0.00000 0.00000 0.00000 0.79676 D52 -1.20844 0.00000 0.00000 -0.00001 -0.00001 -1.20844 D53 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D54 1.93336 0.00000 0.00000 0.00011 0.00011 1.93347 D55 -1.80645 0.00000 0.00000 -0.00009 -0.00009 -1.80654 D56 -1.93358 0.00000 0.00000 0.00011 0.00011 -1.93347 D57 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D58 2.54325 0.00000 0.00000 -0.00007 -0.00007 2.54318 D59 1.80661 0.00000 0.00000 -0.00007 -0.00007 1.80654 D60 -2.54312 0.00000 0.00000 -0.00006 -0.00006 -2.54318 D61 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D62 -1.95609 0.00000 0.00000 -0.00012 -0.00012 -1.95621 D63 0.03632 0.00000 0.00000 -0.00015 -0.00015 0.03617 D64 2.71083 0.00000 0.00000 0.00002 0.00002 2.71085 D65 1.95624 0.00000 0.00000 -0.00003 -0.00003 1.95621 D66 -0.03612 0.00000 0.00000 -0.00005 -0.00005 -0.03617 D67 -2.71097 0.00000 0.00000 0.00011 0.00011 -2.71085 D68 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D69 2.15629 0.00000 0.00000 -0.00012 -0.00012 2.15617 D70 -2.09880 0.00000 0.00000 -0.00011 -0.00011 -2.09891 D71 -2.15603 0.00000 0.00000 -0.00014 -0.00014 -2.15617 D72 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D73 2.02825 0.00000 0.00000 -0.00015 -0.00015 2.02810 D74 2.09904 0.00000 0.00000 -0.00013 -0.00013 2.09891 D75 -2.02796 0.00000 0.00000 -0.00015 -0.00015 -2.02810 D76 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D77 -1.72200 0.00000 0.00000 0.00022 0.00022 -1.72178 D78 0.46312 0.00000 0.00000 0.00023 0.00023 0.46336 D79 2.53205 0.00000 0.00000 0.00023 0.00023 2.53227 D80 1.72164 0.00000 0.00000 0.00014 0.00014 1.72178 D81 -0.46350 0.00000 0.00000 0.00014 0.00014 -0.46336 D82 -2.53242 0.00000 0.00000 0.00014 0.00014 -2.53227 D83 -0.05734 0.00000 0.00000 0.00011 0.00011 -0.05722 D84 1.98668 0.00000 0.00000 0.00012 0.00012 1.98680 D85 -2.08577 0.00000 0.00000 0.00011 0.00011 -2.08566 D86 0.05726 0.00000 0.00000 -0.00004 -0.00004 0.05722 D87 -1.98676 0.00000 0.00000 -0.00004 -0.00004 -1.98680 D88 2.08570 0.00000 0.00000 -0.00004 -0.00004 2.08566 D89 -0.45642 0.00000 0.00000 0.00005 0.00005 -0.45637 D90 -1.56464 0.00000 0.00000 0.00014 0.00014 -1.56449 D91 1.56444 0.00000 0.00000 0.00006 0.00006 1.56449 D92 0.45623 0.00000 0.00000 0.00015 0.00015 0.45637 D93 -2.58759 0.00000 0.00000 0.00006 0.00006 -2.58753 D94 2.58738 0.00000 0.00000 0.00015 0.00015 2.58753 D95 -1.20914 0.00000 0.00000 -0.00013 -0.00013 -1.20927 D96 0.50838 0.00000 0.00000 -0.00005 -0.00005 0.50833 D97 1.20957 0.00000 0.00000 -0.00030 -0.00030 1.20927 D98 -0.50820 0.00000 0.00000 -0.00013 -0.00013 -0.50833 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.346315D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3906 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,6) 2.1446 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5074 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0896 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1443 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5074 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0896 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4009 -DE/DX = 0.0 ! ! R13 R(5,9) 1.4124 -DE/DX = 0.0 ! ! R14 R(5,20) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,10) 1.4124 -DE/DX = 0.0 ! ! R16 R(6,21) 1.0734 -DE/DX = 0.0 ! ! R17 R(7,8) 1.541 -DE/DX = 0.0 ! ! R18 R(7,14) 1.1086 -DE/DX = 0.0 ! ! R19 R(7,15) 1.1101 -DE/DX = 0.0 ! ! R20 R(8,12) 1.1086 -DE/DX = 0.0 ! ! R21 R(8,13) 1.1101 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4524 -DE/DX = 0.0 ! ! R23 R(10,11) 1.4524 -DE/DX = 0.0 ! ! R24 R(11,22) 1.0976 -DE/DX = 0.0 ! ! R25 R(11,23) 1.0982 -DE/DX = 0.0 ! ! R26 R(12,22) 2.2709 -DE/DX = 0.0 ! ! R27 R(14,22) 2.2712 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.942 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.1481 -DE/DX = 0.0 ! ! A3 A(4,1,16) 121.1553 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9435 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.1481 -DE/DX = 0.0 ! ! A6 A(3,2,17) 121.154 -DE/DX = 0.0 ! ! A7 A(2,3,6) 95.6254 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.1878 -DE/DX = 0.0 ! ! A9 A(2,3,18) 120.6885 -DE/DX = 0.0 ! ! A10 A(6,3,7) 97.2315 -DE/DX = 0.0 ! ! A11 A(6,3,18) 98.0247 -DE/DX = 0.0 ! ! A12 A(7,3,18) 114.8026 -DE/DX = 0.0 ! ! A13 A(1,4,5) 95.6301 -DE/DX = 0.0 ! ! A14 A(1,4,8) 120.1863 -DE/DX = 0.0 ! ! A15 A(1,4,19) 120.6855 -DE/DX = 0.0 ! ! A16 A(5,4,8) 97.2427 -DE/DX = 0.0 ! ! A17 A(5,4,19) 98.0249 -DE/DX = 0.0 ! ! A18 A(8,4,19) 114.8005 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.7685 -DE/DX = 0.0 ! ! A20 A(4,5,9) 102.6316 -DE/DX = 0.0 ! ! A21 A(4,5,20) 87.8359 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.2044 -DE/DX = 0.0 ! ! A23 A(6,5,20) 131.8432 -DE/DX = 0.0 ! ! A24 A(9,5,20) 111.2082 -DE/DX = 0.0 ! ! A25 A(3,6,5) 107.7657 -DE/DX = 0.0 ! ! A26 A(3,6,10) 102.6308 -DE/DX = 0.0 ! ! A27 A(3,6,21) 87.821 -DE/DX = 0.0 ! ! A28 A(5,6,10) 109.2055 -DE/DX = 0.0 ! ! A29 A(5,6,21) 131.8508 -DE/DX = 0.0 ! ! A30 A(10,6,21) 111.2104 -DE/DX = 0.0 ! ! A31 A(3,7,8) 112.8075 -DE/DX = 0.0 ! ! A32 A(3,7,14) 109.903 -DE/DX = 0.0 ! ! A33 A(3,7,15) 107.9322 -DE/DX = 0.0 ! ! A34 A(8,7,14) 110.59 -DE/DX = 0.0 ! ! A35 A(8,7,15) 109.5656 -DE/DX = 0.0 ! ! A36 A(14,7,15) 105.7652 -DE/DX = 0.0 ! ! A37 A(4,8,7) 112.8068 -DE/DX = 0.0 ! ! A38 A(4,8,12) 109.9057 -DE/DX = 0.0 ! ! A39 A(4,8,13) 107.9308 -DE/DX = 0.0 ! ! A40 A(7,8,12) 110.5898 -DE/DX = 0.0 ! ! A41 A(7,8,13) 109.566 -DE/DX = 0.0 ! ! A42 A(12,8,13) 105.7643 -DE/DX = 0.0 ! ! A43 A(5,9,11) 107.4018 -DE/DX = 0.0 ! ! A44 A(6,10,11) 107.4022 -DE/DX = 0.0 ! ! A45 A(9,11,10) 106.6726 -DE/DX = 0.0 ! ! A46 A(9,11,22) 108.7405 -DE/DX = 0.0 ! ! A47 A(9,11,23) 108.206 -DE/DX = 0.0 ! ! A48 A(10,11,22) 108.7397 -DE/DX = 0.0 ! ! A49 A(10,11,23) 108.2058 -DE/DX = 0.0 ! ! A50 A(22,11,23) 115.8997 -DE/DX = 0.0 ! ! A51 A(8,12,22) 122.9943 -DE/DX = 0.0 ! ! A52 A(7,14,22) 122.9852 -DE/DX = 0.0 ! ! A53 A(11,22,12) 103.8343 -DE/DX = 0.0 ! ! A54 A(11,22,14) 103.8258 -DE/DX = 0.0 ! ! A55 A(12,22,14) 61.4514 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0018 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) 170.1651 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -170.167 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -66.4666 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 35.2986 -DE/DX = 0.0 ! ! D7 D(2,1,4,19) -169.2708 -DE/DX = 0.0 ! ! D8 D(16,1,4,5) 103.5946 -DE/DX = 0.0 ! ! D9 D(16,1,4,8) -154.6401 -DE/DX = 0.0 ! ! D10 D(16,1,4,19) 0.7905 -DE/DX = 0.0 ! ! D11 D(1,2,3,6) 66.457 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -35.2924 -DE/DX = 0.0 ! ! D13 D(1,2,3,18) 169.2587 -DE/DX = 0.0 ! ! D14 D(17,2,3,6) -103.6059 -DE/DX = 0.0 ! ! D15 D(17,2,3,7) 154.6447 -DE/DX = 0.0 ! ! D16 D(17,2,3,18) -0.8042 -DE/DX = 0.0 ! ! D17 D(2,3,6,5) -58.2582 -DE/DX = 0.0 ! ! D18 D(2,3,6,10) -173.4593 -DE/DX = 0.0 ! ! D19 D(2,3,6,21) 75.2864 -DE/DX = 0.0 ! ! D20 D(7,3,6,5) 63.1962 -DE/DX = 0.0 ! ! D21 D(7,3,6,10) -52.005 -DE/DX = 0.0 ! ! D22 D(7,3,6,21) -163.2592 -DE/DX = 0.0 ! ! D23 D(18,3,6,5) 179.6148 -DE/DX = 0.0 ! ! D24 D(18,3,6,10) 64.4137 -DE/DX = 0.0 ! ! D25 D(18,3,6,21) -46.8406 -DE/DX = 0.0 ! ! D26 D(2,3,7,8) 33.6178 -DE/DX = 0.0 ! ! D27 D(2,3,7,14) 157.5348 -DE/DX = 0.0 ! ! D28 D(2,3,7,15) -87.5754 -DE/DX = 0.0 ! ! D29 D(6,3,7,8) -67.2257 -DE/DX = 0.0 ! ! D30 D(6,3,7,14) 56.6913 -DE/DX = 0.0 ! ! D31 D(6,3,7,15) 171.5811 -DE/DX = 0.0 ! ! D32 D(18,3,7,8) -169.5624 -DE/DX = 0.0 ! ! D33 D(18,3,7,14) -45.6454 -DE/DX = 0.0 ! ! D34 D(18,3,7,15) 69.2444 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) 58.2684 -DE/DX = 0.0 ! ! D36 D(1,4,5,9) 173.4698 -DE/DX = 0.0 ! ! D37 D(1,4,5,20) -75.2747 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -63.1875 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) 52.0138 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) 163.2693 -DE/DX = 0.0 ! ! D41 D(19,4,5,6) -179.6065 -DE/DX = 0.0 ! ! D42 D(19,4,5,9) -64.4052 -DE/DX = 0.0 ! ! D43 D(19,4,5,20) 46.8503 -DE/DX = 0.0 ! ! D44 D(1,4,8,7) -33.6282 -DE/DX = 0.0 ! ! D45 D(1,4,8,12) -157.5465 -DE/DX = 0.0 ! ! D46 D(1,4,8,13) 87.564 -DE/DX = 0.0 ! ! D47 D(5,4,8,7) 67.2275 -DE/DX = 0.0 ! ! D48 D(5,4,8,12) -56.6909 -DE/DX = 0.0 ! ! D49 D(5,4,8,13) -171.5803 -DE/DX = 0.0 ! ! D50 D(19,4,8,7) 169.5695 -DE/DX = 0.0 ! ! D51 D(19,4,8,12) 45.6511 -DE/DX = 0.0 ! ! D52 D(19,4,8,13) -69.2383 -DE/DX = 0.0 ! ! D53 D(4,5,6,3) -0.0055 -DE/DX = 0.0 ! ! D54 D(4,5,6,10) 110.7733 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) -103.502 -DE/DX = 0.0 ! ! D56 D(9,5,6,3) -110.7862 -DE/DX = 0.0 ! ! D57 D(9,5,6,10) -0.0073 -DE/DX = 0.0 ! ! D58 D(9,5,6,21) 145.7173 -DE/DX = 0.0 ! ! D59 D(20,5,6,3) 103.5112 -DE/DX = 0.0 ! ! D60 D(20,5,6,10) -145.7099 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) 0.0147 -DE/DX = 0.0 ! ! D62 D(4,5,9,11) -112.0756 -DE/DX = 0.0 ! ! D63 D(6,5,9,11) 2.081 -DE/DX = 0.0 ! ! D64 D(20,5,9,11) 155.3193 -DE/DX = 0.0 ! ! D65 D(3,6,10,11) 112.0842 -DE/DX = 0.0 ! ! D66 D(5,6,10,11) -2.0693 -DE/DX = 0.0 ! ! D67 D(21,6,10,11) -155.3269 -DE/DX = 0.0 ! ! D68 D(3,7,8,4) 0.006 -DE/DX = 0.0 ! ! D69 D(3,7,8,12) 123.5464 -DE/DX = 0.0 ! ! D70 D(3,7,8,13) -120.2524 -DE/DX = 0.0 ! ! D71 D(14,7,8,4) -123.5315 -DE/DX = 0.0 ! ! D72 D(14,7,8,12) 0.0089 -DE/DX = 0.0 ! ! D73 D(14,7,8,13) 116.2102 -DE/DX = 0.0 ! ! D74 D(15,7,8,4) 120.2663 -DE/DX = 0.0 ! ! D75 D(15,7,8,12) -116.1933 -DE/DX = 0.0 ! ! D76 D(15,7,8,13) 0.008 -DE/DX = 0.0 ! ! D77 D(3,7,14,22) -98.6633 -DE/DX = 0.0 ! ! D78 D(8,7,14,22) 26.535 -DE/DX = 0.0 ! ! D79 D(15,7,14,22) 145.0755 -DE/DX = 0.0 ! ! D80 D(4,8,12,22) 98.6428 -DE/DX = 0.0 ! ! D81 D(7,8,12,22) -26.5564 -DE/DX = 0.0 ! ! D82 D(13,8,12,22) -145.0968 -DE/DX = 0.0 ! ! D83 D(5,9,11,10) -3.2851 -DE/DX = 0.0 ! ! D84 D(5,9,11,22) 113.8283 -DE/DX = 0.0 ! ! D85 D(5,9,11,23) -119.506 -DE/DX = 0.0 ! ! D86 D(6,10,11,9) 3.2808 -DE/DX = 0.0 ! ! D87 D(6,10,11,22) -113.8332 -DE/DX = 0.0 ! ! D88 D(6,10,11,23) 119.5018 -DE/DX = 0.0 ! ! D89 D(9,11,22,12) -26.1512 -DE/DX = 0.0 ! ! D90 D(9,11,22,14) -89.647 -DE/DX = 0.0 ! ! D91 D(10,11,22,12) 89.6356 -DE/DX = 0.0 ! ! D92 D(10,11,22,14) 26.1398 -DE/DX = 0.0 ! ! D93 D(23,11,22,12) -148.2582 -DE/DX = 0.0 ! ! D94 D(23,11,22,14) 148.246 -DE/DX = 0.0 ! ! D95 D(8,12,22,11) -69.2788 -DE/DX = 0.0 ! ! D96 D(8,12,22,14) 29.1278 -DE/DX = 0.0 ! ! D97 D(7,14,22,11) 69.3031 -DE/DX = 0.0 ! ! D98 D(7,14,22,12) -29.1177 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RPM6|ZDO|C9H12O2|WLT113|15-Feb-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||WL T_exercise 2_exo product_frozen_TS_opt||0,1|C,2.023333,0.703512,-0.702 366|C,2.023565,-0.702814,-0.702685|C,1.094403,-1.354807,0.100718|C,1.0 93899,1.354814,0.101332|C,-0.628245,0.700628,-0.996083|C,-0.628194,-0. 700225,-0.996413|C,0.703215,-0.770838,1.434259|C,0.703009,0.770128,1.4 34627|O,-1.697434,1.164991,-0.198557|O,-1.69722,-1.16506,-0.198989|C,- 2.361302,-0.000193,0.35911|H,-0.288415,1.159787,1.741583|H,1.421675,1. 141817,2.194728|H,-0.288154,-1.160912,1.740875|H,1.421875,-1.14269,2.1 94283|H,2.617903,1.248876,-1.428344|H,2.618314,-1.247655,-1.428915|H,0 .935068,-2.428633,0.007543|H,0.934368,2.42867,0.008752|H,-0.368106,1.4 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 15:10:11 2017.