Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4132. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\ exo_derivative.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq am1 geom=connectivity ----------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=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=700000,71=2,140=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=700000,71=1,135=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.96589 0.75884 1.44009 C -0.95945 -0.76303 1.43792 C -1.3684 -1.36013 0.13596 C -2.29447 -0.70874 -0.6662 C -2.30406 0.69503 -0.663 C -1.39029 1.35587 0.14383 H -1.68558 1.12353 2.22609 H 0.0532 -1.14434 1.74177 H -1.19935 -2.44463 0.03272 H -2.88733 -1.26123 -1.40936 H -2.90388 1.24237 -1.40446 H -1.22936 2.44132 0.04 H -1.68302 -1.13589 2.21644 H 0.04623 1.14786 1.73622 C 1.427 -1.13571 -0.23579 C 0.29729 -0.70238 -1.10475 C 0.29536 0.7 -1.10854 C 1.42012 1.14326 -0.24059 O 2.07478 0.00637 0.27671 H -0.07548 -1.35563 -1.89714 H -0.09014 1.35018 -1.89662 O 1.87556 2.22472 0.0944 O 1.88858 -2.21379 0.10149 Add virtual bond connecting atoms C16 and C3 Dist= 4.12D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 16 D B 6 17 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5219 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4889 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1264 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.124 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4896 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1239 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1264 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3876 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.1787 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4038 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3866 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1022 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.2 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4897 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4095 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.2203 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4024 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0925 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4883 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.092 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4102 calculate D2E/DX2 analytically ! ! R25 R(18,22) 1.2203 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.6376 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.1145 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.0391 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.1914 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 110.3196 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 106.2263 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.6361 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.0408 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.1065 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.3449 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 107.1613 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 106.2385 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.0225 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.7262 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 99.6038 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 120.6645 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 92.2529 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 97.263 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.2077 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.9775 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 120.0204 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.2556 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 119.9957 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.971 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.22 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 115.8037 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 99.071 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 120.7131 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 91.8111 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 97.3597 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 108.9619 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 134.8358 calculate D2E/DX2 analytically ! ! A33 A(19,15,23) 116.201 calculate D2E/DX2 analytically ! ! A34 A(3,16,15) 99.1946 calculate D2E/DX2 analytically ! ! A35 A(3,16,17) 107.6011 calculate D2E/DX2 analytically ! ! A36 A(3,16,20) 88.3756 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 107.0679 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 120.5245 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 126.549 calculate D2E/DX2 analytically ! ! A40 A(6,17,16) 107.316 calculate D2E/DX2 analytically ! ! A41 A(6,17,18) 99.1072 calculate D2E/DX2 analytically ! ! A42 A(6,17,21) 87.8703 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 107.171 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 126.7158 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 120.6877 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 108.9452 calculate D2E/DX2 analytically ! ! A47 A(17,18,22) 134.9184 calculate D2E/DX2 analytically ! ! A48 A(19,18,22) 116.1351 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 107.8484 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.4671 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 124.7728 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -119.0355 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 120.0143 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -115.6799 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 0.5118 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -123.8051 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) 0.5007 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) 116.6923 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 31.2939 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -168.962 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) -66.1777 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -89.3416 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 70.4026 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,17) 173.1868 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,5) 155.4143 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,12) -44.8415 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,17) 57.9427 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -32.0858 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 169.1193 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 66.1836 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -156.2271 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,9) 44.978 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,16) -57.9577 calculate D2E/DX2 analytically ! ! D25 D(13,2,3,4) 88.5179 calculate D2E/DX2 analytically ! ! D26 D(13,2,3,9) -70.277 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,16) -173.2127 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 33.337 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) -156.869 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) -168.924 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,10) 0.87 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) -69.112 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,10) 100.682 calculate D2E/DX2 analytically ! ! D34 D(2,3,16,15) 49.8094 calculate D2E/DX2 analytically ! ! D35 D(2,3,16,17) -61.4922 calculate D2E/DX2 analytically ! ! D36 D(2,3,16,20) 170.4822 calculate D2E/DX2 analytically ! ! D37 D(4,3,16,15) 170.7736 calculate D2E/DX2 analytically ! ! D38 D(4,3,16,17) 59.4719 calculate D2E/DX2 analytically ! ! D39 D(4,3,16,20) -68.5536 calculate D2E/DX2 analytically ! ! D40 D(9,3,16,15) -67.9245 calculate D2E/DX2 analytically ! ! D41 D(9,3,16,17) -179.2262 calculate D2E/DX2 analytically ! ! D42 D(9,3,16,20) 52.7483 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -0.1618 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) 169.8381 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) -170.0568 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) -0.0569 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.8797 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 168.3769 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 68.7137 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 157.2222 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) -1.5212 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) -101.1845 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 61.4434 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,18) -49.8513 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,21) -170.5998 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -59.5539 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,18) -170.8487 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,21) 68.4028 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) 179.1591 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,18) 67.8644 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,21) -52.8841 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,3) -111.1613 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) 0.5626 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) 155.278 calculate D2E/DX2 analytically ! ! D65 D(23,15,16,3) 69.2867 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,17) -178.9894 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,20) -24.274 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) -0.7702 calculate D2E/DX2 analytically ! ! D69 D(23,15,19,18) 178.8757 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,6) 0.0376 calculate D2E/DX2 analytically ! ! D71 D(3,16,17,18) 105.6939 calculate D2E/DX2 analytically ! ! D72 D(3,16,17,21) -100.5631 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,6) -105.791 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) -0.1347 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) 153.6084 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,6) 101.4662 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) -152.8775 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) 0.8655 calculate D2E/DX2 analytically ! ! D79 D(6,17,18,19) 111.0751 calculate D2E/DX2 analytically ! ! D80 D(6,17,18,22) -69.3763 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) -0.3348 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,22) 179.2139 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) -155.9804 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,22) 23.5683 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) 0.6864 calculate D2E/DX2 analytically ! ! D86 D(22,18,19,15) -178.9576 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 -0.965885 0.758843 1.440086 2 6 0 -0.959447 -0.763034 1.437919 3 6 0 -1.368402 -1.360130 0.135960 4 6 0 -2.294468 -0.708744 -0.666202 5 6 0 -2.304058 0.695030 -0.662998 6 6 0 -1.390285 1.355875 0.143835 7 1 0 -1.685582 1.123528 2.226087 8 1 0 0.053203 -1.144340 1.741775 9 1 0 -1.199346 -2.444632 0.032725 10 1 0 -2.887332 -1.261227 -1.409362 11 1 0 -2.903878 1.242372 -1.404462 12 1 0 -1.229364 2.441324 0.040001 13 1 0 -1.683022 -1.135890 2.216435 14 1 0 0.046229 1.147862 1.736222 15 6 0 1.426998 -1.135707 -0.235787 16 6 0 0.297290 -0.702380 -1.104754 17 6 0 0.295359 0.700002 -1.108538 18 6 0 1.420121 1.143263 -0.240595 19 8 0 2.074782 0.006370 0.276713 20 1 0 -0.075478 -1.355632 -1.897138 21 1 0 -0.090138 1.350181 -1.896618 22 8 0 1.875558 2.224716 0.094397 23 8 0 1.888581 -2.213792 0.101489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521892 0.000000 3 C 2.520478 1.489585 0.000000 4 C 2.890569 2.492499 1.387575 0.000000 5 C 2.493539 2.889252 2.395302 1.403810 0.000000 6 C 1.488902 2.519931 2.716105 2.395069 1.386606 7 H 1.126391 2.169700 3.261563 3.477542 2.985454 8 H 2.179831 1.123915 2.155497 3.391114 3.837042 9 H 3.506767 2.204516 1.102443 2.168201 3.400278 10 H 3.986476 3.474470 2.169090 1.099551 2.173525 11 H 3.475783 3.985171 3.391696 2.173306 1.099607 12 H 2.204632 3.506414 3.805206 3.399426 2.167652 13 H 2.169566 1.126352 2.116045 2.977569 3.468298 14 H 1.124015 2.179884 3.294245 3.833731 3.388977 15 C 3.481919 2.938588 2.828926 3.770526 4.177905 16 C 3.194839 2.836944 2.178654 2.628607 2.985786 17 C 2.844236 3.193658 2.925922 2.981179 2.637328 18 C 2.943721 3.480478 3.766249 4.172439 3.774765 19 O 3.341453 3.338702 3.707108 4.526679 4.531175 20 H 4.049801 3.500740 2.409390 2.618699 3.270304 21 H 3.500030 4.042341 3.620928 3.257632 2.617726 22 O 3.468928 4.332316 4.834886 5.154883 4.514729 23 O 4.333172 3.464392 3.367175 4.511366 5.159837 6 7 8 9 10 6 C 0.000000 7 H 2.115883 0.000000 8 H 3.299719 2.898475 0.000000 9 H 3.806922 4.216518 2.486059 0.000000 10 H 3.391577 4.510848 4.311621 2.515821 0.000000 11 H 2.168195 3.831352 4.933511 4.308704 2.503658 12 H 1.102214 2.593009 4.171091 4.886053 4.307945 13 H 3.254268 2.259440 1.799959 2.591397 3.822627 14 H 2.154655 1.799925 2.292220 4.166458 4.929928 15 C 3.780103 4.566522 2.407933 2.946705 4.472860 16 C 2.939949 4.284883 2.890957 2.563049 3.247601 17 C 2.200000 3.901695 3.403604 3.664061 3.750525 18 C 2.844534 3.966145 3.321353 4.450765 5.069689 19 O 3.720955 4.380461 2.749058 4.097177 5.391867 20 H 3.639582 5.073427 3.647313 2.484627 2.855409 21 H 2.419476 4.426456 4.413739 4.399240 3.857611 22 O 3.379802 4.294000 4.169577 5.591212 6.090830 23 O 4.847193 5.331629 2.683818 3.097307 5.098961 11 12 13 14 15 11 H 0.000000 12 H 2.515543 0.000000 13 H 4.500835 4.211785 0.000000 14 H 4.309984 2.485427 2.904555 0.000000 15 C 5.077160 4.464019 3.960508 3.318137 0.000000 16 C 3.757574 3.677501 3.890998 3.399643 1.489670 17 C 3.258351 2.583819 4.282515 2.890554 2.326398 18 C 4.478993 2.963691 4.567388 2.407365 2.278986 19 O 5.398250 4.111254 4.380454 2.747398 1.409475 20 H 3.871977 4.415975 4.421987 4.414023 2.250753 21 H 2.858492 2.497783 5.063106 3.641024 3.352567 22 O 5.104370 3.112944 5.334812 2.683589 3.406269 23 O 6.097592 5.603166 4.288499 4.167414 1.220280 16 17 18 19 20 16 C 0.000000 17 C 1.402389 0.000000 18 C 2.326784 1.488253 0.000000 19 O 2.360139 2.359320 1.410218 0.000000 20 H 1.092505 2.232721 3.350438 3.347282 0.000000 21 H 2.233867 1.091976 2.250803 3.349041 2.705853 22 O 3.535079 2.503764 1.220320 2.234723 4.537802 23 O 2.504315 3.534504 3.406802 2.234837 2.930610 21 22 23 21 H 0.000000 22 O 2.931367 0.000000 23 O 4.539788 4.438533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965885 0.758843 1.440086 2 6 0 -0.959447 -0.763034 1.437919 3 6 0 -1.368402 -1.360130 0.135960 4 6 0 -2.294468 -0.708744 -0.666202 5 6 0 -2.304058 0.695030 -0.662998 6 6 0 -1.390285 1.355875 0.143835 7 1 0 -1.685582 1.123528 2.226087 8 1 0 0.053203 -1.144340 1.741775 9 1 0 -1.199346 -2.444632 0.032725 10 1 0 -2.887332 -1.261227 -1.409362 11 1 0 -2.903878 1.242372 -1.404462 12 1 0 -1.229364 2.441324 0.040001 13 1 0 -1.683022 -1.135890 2.216435 14 1 0 0.046229 1.147862 1.736222 15 6 0 1.426998 -1.135707 -0.235787 16 6 0 0.297290 -0.702380 -1.104754 17 6 0 0.295359 0.700002 -1.108538 18 6 0 1.420121 1.143263 -0.240595 19 8 0 2.074782 0.006370 0.276713 20 1 0 -0.075478 -1.355632 -1.897138 21 1 0 -0.090138 1.350181 -1.896618 22 8 0 1.875558 2.224716 0.094397 23 8 0 1.888581 -2.213792 0.101489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2180065 0.8821545 0.6763984 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6333164275 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.506494930352E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.39D-04 Max=6.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.25D-04 Max=1.86D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.72D-05 Max=4.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.91D-06 Max=8.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.55D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.75D-07 Max=5.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.22D-08 Max=9.87D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.45D-08 Max=1.83D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=2.57D-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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55678 -1.45657 -1.44575 -1.37053 -1.23523 Alpha occ. eigenvalues -- -1.18892 -1.18232 -0.97210 -0.89357 -0.86749 Alpha occ. eigenvalues -- -0.83288 -0.81243 -0.68061 -0.66446 -0.65464 Alpha occ. eigenvalues -- -0.64553 -0.63283 -0.59156 -0.58313 -0.57093 Alpha occ. eigenvalues -- -0.55578 -0.54961 -0.54436 -0.53035 -0.52190 Alpha occ. eigenvalues -- -0.47939 -0.46891 -0.45600 -0.45539 -0.44484 Alpha occ. eigenvalues -- -0.43355 -0.42637 -0.36804 -0.34179 Alpha virt. eigenvalues -- -0.04151 -0.01956 0.03476 0.05152 0.06261 Alpha virt. eigenvalues -- 0.06583 0.09132 0.10454 0.11607 0.11928 Alpha virt. eigenvalues -- 0.12416 0.12846 0.13376 0.13841 0.14285 Alpha virt. eigenvalues -- 0.14595 0.14847 0.15383 0.15615 0.15878 Alpha virt. eigenvalues -- 0.15926 0.16482 0.17727 0.18260 0.19200 Alpha virt. eigenvalues -- 0.19435 0.22522 0.22868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150277 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.091340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.147392 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149995 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.088481 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.896868 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.893440 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861983 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860622 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860556 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861826 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.897197 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.893304 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677337 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.196579 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.204585 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.676618 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264190 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.827529 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826784 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.261426 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.261156 Mulliken charges: 1 1 C -0.150514 2 C -0.150277 3 C -0.091340 4 C -0.147392 5 C -0.149995 6 C -0.088481 7 H 0.103132 8 H 0.106560 9 H 0.138017 10 H 0.139378 11 H 0.139444 12 H 0.138174 13 H 0.102803 14 H 0.106696 15 C 0.322663 16 C -0.196579 17 C -0.204585 18 C 0.323382 19 O -0.264190 20 H 0.172471 21 H 0.173216 22 O -0.261426 23 O -0.261156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059314 2 C 0.059086 3 C 0.046677 4 C -0.008014 5 C -0.010552 6 C 0.049693 15 C 0.322663 16 C -0.024108 17 C -0.031369 18 C 0.323382 19 O -0.264190 22 O -0.261426 23 O -0.261156 APT charges: 1 1 C -0.150514 2 C -0.150277 3 C -0.091340 4 C -0.147392 5 C -0.149995 6 C -0.088481 7 H 0.103132 8 H 0.106560 9 H 0.138017 10 H 0.139378 11 H 0.139444 12 H 0.138174 13 H 0.102803 14 H 0.106696 15 C 0.322663 16 C -0.196579 17 C -0.204585 18 C 0.323382 19 O -0.264190 20 H 0.172471 21 H 0.173216 22 O -0.261426 23 O -0.261156 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059314 2 C 0.059086 3 C 0.046677 4 C -0.008014 5 C -0.010552 6 C 0.049693 15 C 0.322663 16 C -0.024108 17 C -0.031369 18 C 0.323382 19 O -0.264190 22 O -0.261426 23 O -0.261156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1275 Y= -0.0254 Z= -1.8264 Tot= 5.4431 N-N= 4.706333164275D+02 E-N=-8.433835049664D+02 KE=-4.715538943122D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.904 0.136 118.646 10.535 0.140 51.568 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 -0.000016137 -0.000035952 -0.000004818 2 6 -0.000016676 0.000024553 -0.000034671 3 6 -0.005464183 -0.002176583 0.004124577 4 6 -0.000011573 0.000032551 -0.000011636 5 6 -0.000026592 -0.000027934 -0.000010410 6 6 -0.004457874 0.001753829 0.003337750 7 1 0.000008542 0.000003418 0.000009057 8 1 0.000002433 0.000010026 -0.000000816 9 1 -0.000012309 -0.000000253 0.000001196 10 1 0.000003392 -0.000002839 0.000004547 11 1 0.000005819 0.000000336 0.000002699 12 1 -0.000007841 0.000002606 -0.000003123 13 1 0.000010122 -0.000014291 0.000015059 14 1 -0.000017703 0.000015436 0.000025602 15 6 -0.000009533 -0.000039264 0.000013945 16 6 0.005513083 0.002135533 -0.004099171 17 6 0.004488976 -0.001712551 -0.003331102 18 6 0.000035386 0.000034122 -0.000007217 19 8 -0.000025141 -0.000000983 0.000012301 20 1 -0.000004898 0.000010190 -0.000007977 21 1 -0.000000429 -0.000003127 -0.000007002 22 8 -0.000004417 -0.000024377 -0.000011716 23 8 0.000007552 0.000015552 -0.000017075 ------------------------------------------------------------------- Cartesian Forces: Max 0.005513083 RMS 0.001577236 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006861066 RMS 0.000725202 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 --- -0.05523 0.00195 0.00399 0.00816 0.00924 Eigenvalues --- 0.01147 0.01243 0.01251 0.01773 0.01807 Eigenvalues --- 0.02262 0.02499 0.02720 0.03304 0.03349 Eigenvalues --- 0.03432 0.03507 0.03523 0.03771 0.03818 Eigenvalues --- 0.03877 0.04468 0.05008 0.05043 0.06424 Eigenvalues --- 0.06613 0.07182 0.07743 0.08013 0.08455 Eigenvalues --- 0.09276 0.11067 0.11084 0.11543 0.12222 Eigenvalues --- 0.13295 0.14302 0.16786 0.17258 0.25969 Eigenvalues --- 0.30822 0.31408 0.31609 0.32160 0.33552 Eigenvalues --- 0.34352 0.35250 0.35299 0.35672 0.36333 Eigenvalues --- 0.37306 0.38072 0.38753 0.39591 0.40692 Eigenvalues --- 0.40732 0.43593 0.50252 0.54833 0.61627 Eigenvalues --- 0.67999 1.17596 1.18548 Eigenvectors required to have negative eigenvalues: R10 R16 D77 D75 R20 1 0.56268 0.54935 -0.14859 0.14704 -0.13532 R11 D28 D67 D47 D64 1 0.12382 -0.12313 0.12202 0.12137 0.12110 RFO step: Lambda0=9.372350551D-04 Lambda=-4.36780748D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00909065 RMS(Int)= 0.00015912 Iteration 2 RMS(Cart)= 0.00014183 RMS(Int)= 0.00008462 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87596 0.00021 0.00000 0.00036 0.00038 2.87634 R2 2.81362 0.00012 0.00000 0.00151 0.00153 2.81515 R3 2.12857 0.00000 0.00000 -0.00041 -0.00041 2.12816 R4 2.12408 0.00000 0.00000 0.00003 0.00003 2.12411 R5 2.81491 0.00006 0.00000 0.00058 0.00057 2.81548 R6 2.12389 0.00000 0.00000 0.00016 0.00016 2.12405 R7 2.12850 0.00001 0.00000 -0.00037 -0.00037 2.12813 R8 2.62214 0.00012 0.00000 0.01345 0.01347 2.63561 R9 2.08331 0.00000 0.00000 -0.00029 -0.00029 2.08303 R10 4.11706 0.00686 0.00000 -0.02422 -0.02422 4.09284 R11 2.65282 0.00024 0.00000 -0.01397 -0.01390 2.63891 R12 2.07785 0.00000 0.00000 -0.00012 -0.00012 2.07773 R13 2.62031 0.00016 0.00000 0.01474 0.01477 2.63508 R14 2.07796 0.00000 0.00000 -0.00019 -0.00019 2.07776 R15 2.08288 0.00000 0.00000 0.00000 0.00000 2.08289 R16 4.15740 0.00592 0.00000 -0.05609 -0.05613 4.10127 R17 2.81507 0.00000 0.00000 -0.00259 -0.00258 2.81249 R18 2.66352 -0.00002 0.00000 0.00015 0.00008 2.66361 R19 2.30599 -0.00002 0.00000 0.00051 0.00051 2.30650 R20 2.65013 -0.00043 0.00000 0.01494 0.01493 2.66507 R21 2.06453 0.00000 0.00000 0.00030 0.00030 2.06483 R22 2.81239 0.00002 0.00000 -0.00068 -0.00065 2.81174 R23 2.06354 0.00000 0.00000 0.00100 0.00100 2.06454 R24 2.66493 -0.00001 0.00000 -0.00091 -0.00096 2.66397 R25 2.30607 -0.00003 0.00000 0.00046 0.00046 2.30653 A1 1.98335 0.00013 0.00000 -0.00232 -0.00234 1.98101 A2 1.90441 -0.00015 0.00000 0.00076 0.00075 1.90515 A3 1.92054 0.00008 0.00000 -0.00013 -0.00010 1.92044 A4 1.87084 -0.00001 0.00000 0.00225 0.00226 1.87311 A5 1.92544 -0.00007 0.00000 -0.00123 -0.00124 1.92420 A6 1.85400 0.00001 0.00000 0.00098 0.00098 1.85498 A7 1.98332 0.00011 0.00000 -0.00234 -0.00240 1.98093 A8 1.92057 0.00002 0.00000 -0.00018 -0.00015 1.92043 A9 1.90427 -0.00009 0.00000 0.00086 0.00086 1.90513 A10 1.92588 -0.00001 0.00000 -0.00157 -0.00155 1.92434 A11 1.87032 -0.00005 0.00000 0.00263 0.00264 1.87296 A12 1.85421 0.00001 0.00000 0.00092 0.00091 1.85512 A13 2.09479 -0.00017 0.00000 -0.00652 -0.00668 2.08811 A14 2.01980 0.00009 0.00000 0.00210 0.00205 2.02185 A15 1.73841 0.00008 0.00000 0.00503 0.00510 1.74352 A16 2.10599 0.00008 0.00000 -0.00340 -0.00345 2.10254 A17 1.61012 0.00005 0.00000 0.01019 0.01024 1.62036 A18 1.69756 -0.00012 0.00000 0.00530 0.00526 1.70282 A19 2.06311 0.00010 0.00000 -0.00189 -0.00194 2.06117 A20 2.11146 -0.00005 0.00000 -0.00379 -0.00378 2.10768 A21 2.09475 -0.00003 0.00000 0.00682 0.00683 2.10159 A22 2.06395 0.00013 0.00000 -0.00253 -0.00258 2.06137 A23 2.09432 -0.00003 0.00000 0.00712 0.00714 2.10146 A24 2.11134 -0.00008 0.00000 -0.00373 -0.00371 2.10763 A25 2.09823 -0.00024 0.00000 -0.00897 -0.00926 2.08898 A26 2.02116 0.00011 0.00000 0.00132 0.00116 2.02231 A27 1.72912 0.00020 0.00000 0.01255 0.01264 1.74175 A28 2.10684 0.00010 0.00000 -0.00374 -0.00388 2.10296 A29 1.60241 0.00017 0.00000 0.01601 0.01609 1.61850 A30 1.69925 -0.00029 0.00000 0.00279 0.00277 1.70202 A31 1.90174 -0.00004 0.00000 0.00162 0.00165 1.90340 A32 2.35333 0.00002 0.00000 0.00011 0.00009 2.35342 A33 2.02809 0.00002 0.00000 -0.00170 -0.00172 2.02637 A34 1.73127 0.00014 0.00000 0.00743 0.00744 1.73871 A35 1.87799 -0.00042 0.00000 -0.00203 -0.00207 1.87592 A36 1.54245 0.00018 0.00000 0.02429 0.02438 1.56682 A37 1.86869 0.00009 0.00000 -0.00173 -0.00172 1.86697 A38 2.10355 -0.00005 0.00000 -0.00245 -0.00282 2.10073 A39 2.20870 0.00001 0.00000 -0.01071 -0.01090 2.19780 A40 1.87302 -0.00022 0.00000 0.00164 0.00161 1.87463 A41 1.72975 0.00012 0.00000 0.00797 0.00799 1.73774 A42 1.53363 0.00009 0.00000 0.03148 0.03165 1.56527 A43 1.87049 0.00003 0.00000 -0.00299 -0.00306 1.86743 A44 2.21161 0.00000 0.00000 -0.01268 -0.01309 2.19852 A45 2.10640 -0.00003 0.00000 -0.00427 -0.00486 2.10154 A46 1.90145 -0.00002 0.00000 0.00183 0.00190 1.90335 A47 2.35477 0.00001 0.00000 -0.00099 -0.00103 2.35374 A48 2.02694 0.00001 0.00000 -0.00081 -0.00085 2.02609 A49 1.88231 -0.00005 0.00000 0.00121 0.00117 1.88348 D1 0.00815 -0.00004 0.00000 -0.00589 -0.00591 0.00224 D2 2.17770 0.00005 0.00000 -0.00983 -0.00983 2.16787 D3 -2.07756 0.00002 0.00000 -0.00832 -0.00832 -2.08588 D4 2.09464 -0.00007 0.00000 -0.00401 -0.00404 2.09061 D5 -2.01899 0.00002 0.00000 -0.00795 -0.00795 -2.02695 D6 0.00893 -0.00001 0.00000 -0.00644 -0.00644 0.00249 D7 -2.16081 -0.00010 0.00000 -0.00246 -0.00248 -2.16329 D8 0.00874 -0.00002 0.00000 -0.00639 -0.00640 0.00234 D9 2.03667 -0.00004 0.00000 -0.00489 -0.00488 2.03178 D10 0.54618 -0.00006 0.00000 0.02779 0.02772 0.57391 D11 -2.94894 -0.00013 0.00000 -0.00686 -0.00690 -2.95584 D12 -1.15502 -0.00033 0.00000 0.00337 0.00338 -1.15164 D13 -1.55930 0.00005 0.00000 0.02672 0.02667 -1.53263 D14 1.22876 -0.00002 0.00000 -0.00794 -0.00795 1.22080 D15 3.02268 -0.00021 0.00000 0.00230 0.00233 3.02501 D16 2.71249 0.00008 0.00000 0.02494 0.02489 2.73739 D17 -0.78263 0.00001 0.00000 -0.00971 -0.00973 -0.79236 D18 1.01129 -0.00018 0.00000 0.00052 0.00055 1.01184 D19 -0.56000 0.00011 0.00000 -0.01757 -0.01754 -0.57755 D20 2.95169 0.00009 0.00000 0.00523 0.00528 2.95697 D21 1.15512 0.00016 0.00000 -0.00412 -0.00409 1.15103 D22 -2.72668 0.00000 0.00000 -0.01437 -0.01437 -2.74105 D23 0.78501 -0.00001 0.00000 0.00843 0.00845 0.79347 D24 -1.01155 0.00006 0.00000 -0.00092 -0.00092 -1.01247 D25 1.54493 0.00002 0.00000 -0.01612 -0.01612 1.52881 D26 -1.22657 0.00001 0.00000 0.00669 0.00670 -1.21986 D27 -3.02313 0.00008 0.00000 -0.00267 -0.00267 -3.02580 D28 0.58184 -0.00010 0.00000 0.02070 0.02069 0.60253 D29 -2.73788 0.00001 0.00000 0.02863 0.02860 -2.70928 D30 -2.94828 -0.00009 0.00000 -0.00212 -0.00209 -2.95037 D31 0.01518 0.00002 0.00000 0.00581 0.00583 0.02102 D32 -1.20623 -0.00019 0.00000 0.00981 0.00979 -1.19645 D33 1.75723 -0.00007 0.00000 0.01773 0.01770 1.77494 D34 0.86934 0.00010 0.00000 0.00138 0.00139 0.87072 D35 -1.07324 0.00007 0.00000 0.00087 0.00088 -1.07236 D36 2.97548 0.00008 0.00000 0.00353 0.00358 2.97906 D37 2.98056 -0.00006 0.00000 -0.00230 -0.00236 2.97820 D38 1.03798 -0.00008 0.00000 -0.00281 -0.00287 1.03511 D39 -1.19649 -0.00007 0.00000 -0.00016 -0.00017 -1.19666 D40 -1.18551 0.00002 0.00000 -0.00334 -0.00335 -1.18885 D41 -3.12809 -0.00001 0.00000 -0.00385 -0.00385 -3.13194 D42 0.92063 0.00000 0.00000 -0.00120 -0.00115 0.91948 D43 -0.00282 0.00002 0.00000 0.00234 0.00236 -0.00047 D44 2.96423 0.00015 0.00000 0.00745 0.00749 2.97172 D45 -2.96805 -0.00008 0.00000 -0.00440 -0.00442 -2.97247 D46 -0.00099 0.00004 0.00000 0.00071 0.00071 -0.00028 D47 -0.57386 0.00007 0.00000 -0.02700 -0.02693 -0.60079 D48 2.93873 0.00015 0.00000 0.00842 0.00836 2.94709 D49 1.19928 0.00037 0.00000 -0.00409 -0.00410 1.19518 D50 2.74404 -0.00006 0.00000 -0.03329 -0.03321 2.71083 D51 -0.02655 0.00001 0.00000 0.00212 0.00208 -0.02447 D52 -1.76600 0.00024 0.00000 -0.01038 -0.01038 -1.77638 D53 1.07239 -0.00009 0.00000 -0.00171 -0.00169 1.07070 D54 -0.87007 -0.00011 0.00000 -0.00211 -0.00203 -0.87210 D55 -2.97753 -0.00009 0.00000 -0.00337 -0.00333 -2.98085 D56 -1.03941 0.00010 0.00000 0.00249 0.00246 -1.03696 D57 -2.98187 0.00008 0.00000 0.00210 0.00212 -2.97975 D58 1.19385 0.00009 0.00000 0.00084 0.00082 1.19467 D59 3.12692 0.00000 0.00000 0.00324 0.00321 3.13012 D60 1.18446 -0.00002 0.00000 0.00284 0.00287 1.18732 D61 -0.92300 0.00000 0.00000 0.00158 0.00157 -0.92143 D62 -1.94013 0.00030 0.00000 0.00055 0.00059 -1.93954 D63 0.00982 -0.00007 0.00000 0.00076 0.00076 0.01058 D64 2.71011 0.00002 0.00000 -0.03204 -0.03204 2.67807 D65 1.20928 0.00026 0.00000 -0.00427 -0.00424 1.20504 D66 -3.12395 -0.00011 0.00000 -0.00406 -0.00407 -3.12802 D67 -0.42366 -0.00003 0.00000 -0.03686 -0.03687 -0.46053 D68 -0.01344 0.00008 0.00000 -0.00332 -0.00331 -0.01676 D69 3.12197 0.00011 0.00000 0.00050 0.00051 3.12248 D70 0.00066 0.00001 0.00000 0.00036 0.00036 0.00102 D71 1.84471 0.00006 0.00000 0.00876 0.00874 1.85345 D72 -1.75516 0.00007 0.00000 -0.03700 -0.03682 -1.79197 D73 -1.84640 -0.00002 0.00000 -0.00646 -0.00645 -1.85285 D74 -0.00235 0.00004 0.00000 0.00195 0.00193 -0.00042 D75 2.68097 0.00005 0.00000 -0.04382 -0.04363 2.63735 D76 1.77092 -0.00009 0.00000 0.02597 0.02584 1.79676 D77 -2.66822 -0.00004 0.00000 0.03437 0.03422 -2.63399 D78 0.01511 -0.00003 0.00000 -0.01139 -0.01133 0.00377 D79 1.93863 -0.00018 0.00000 0.00000 -0.00003 1.93860 D80 -1.21084 -0.00014 0.00000 0.00505 0.00501 -1.20584 D81 -0.00584 0.00001 0.00000 -0.00405 -0.00403 -0.00987 D82 3.12787 0.00004 0.00000 0.00099 0.00101 3.12888 D83 -2.72237 -0.00001 0.00000 0.04108 0.04112 -2.68125 D84 0.41134 0.00003 0.00000 0.04612 0.04615 0.45750 D85 0.01198 -0.00005 0.00000 0.00452 0.00451 0.01649 D86 -3.12340 -0.00008 0.00000 0.00054 0.00054 -3.12286 Item Value Threshold Converged? Maximum Force 0.006861 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.040777 0.001800 NO RMS Displacement 0.009140 0.001200 NO Predicted change in Energy= 2.558420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967013 0.757569 1.439170 2 6 0 -0.961845 -0.764513 1.438600 3 6 0 -1.362352 -1.359449 0.132687 4 6 0 -2.302682 -0.705987 -0.663535 5 6 0 -2.308556 0.690453 -0.662541 6 6 0 -1.374414 1.350783 0.134806 7 1 0 -1.694906 1.124377 2.216273 8 1 0 0.049590 -1.146222 1.746277 9 1 0 -1.199899 -2.444771 0.029109 10 1 0 -2.908910 -1.264599 -1.391069 11 1 0 -2.919318 1.244875 -1.389520 12 1 0 -1.218714 2.436989 0.030902 13 1 0 -1.689160 -1.136810 2.213608 14 1 0 0.042549 1.145937 1.744775 15 6 0 1.429727 -1.134028 -0.237212 16 6 0 0.294636 -0.704340 -1.098602 17 6 0 0.289837 0.705943 -1.099957 18 6 0 1.421148 1.145535 -0.239277 19 8 0 2.077488 0.008553 0.274313 20 1 0 -0.058498 -1.347407 -1.908336 21 1 0 -0.070478 1.345577 -1.909039 22 8 0 1.878292 2.226405 0.096159 23 8 0 1.894914 -2.211013 0.099596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522091 0.000000 3 C 2.518920 1.489887 0.000000 4 C 2.889182 2.494041 1.394705 0.000000 5 C 2.494280 2.888832 2.393697 1.396453 0.000000 6 C 1.489713 2.518843 2.710259 2.393602 1.394424 7 H 1.126173 2.170267 3.259036 3.465966 2.975303 8 H 2.179959 1.123997 2.154697 3.396201 3.838832 9 H 3.506778 2.206037 1.102290 2.172384 3.396635 10 H 3.983765 3.471048 2.173171 1.099485 2.171039 11 H 3.471376 3.983416 3.394666 2.170981 1.099506 12 H 2.206133 3.506738 3.800517 3.396399 2.172327 13 H 2.170235 1.126156 2.118160 2.973208 3.463347 14 H 1.124028 2.179993 3.293862 3.837927 3.395634 15 C 3.483212 2.943553 2.825481 3.780984 4.181435 16 C 3.188922 2.831918 2.165837 2.633504 2.985332 17 C 2.833638 3.189549 2.918044 2.984152 2.634999 18 C 2.944659 3.484568 3.763134 4.180315 3.781130 19 O 3.344683 3.345257 3.704590 4.536079 4.536525 20 H 4.057355 3.515365 2.421974 2.645243 3.281408 21 H 3.515684 4.056317 3.626948 3.277641 2.644227 22 O 3.472307 4.337524 4.833368 5.163002 4.523767 23 O 4.335617 3.470788 3.366904 4.524078 5.164157 6 7 8 9 10 6 C 0.000000 7 H 2.118132 0.000000 8 H 3.295400 2.901687 0.000000 9 H 3.801033 4.215155 2.489200 0.000000 10 H 3.394584 4.493766 4.313894 2.516035 0.000000 11 H 2.172905 3.809915 4.936090 4.310730 2.509497 12 H 1.102217 2.593368 4.170193 4.881796 4.310513 13 H 3.257085 2.261195 1.800483 2.592715 3.807600 14 H 2.154471 1.800424 2.292170 4.168977 4.935110 15 C 3.765088 4.569827 2.416434 2.950238 4.491348 16 C 2.920711 4.276784 2.889402 2.556260 3.265293 17 C 2.170297 3.887374 3.404304 3.663482 3.768258 18 C 2.827937 3.967363 3.328025 4.453338 5.087709 19 O 3.706301 4.387166 2.759086 4.101242 5.409120 20 H 3.631293 5.079365 3.661742 2.502139 2.898150 21 H 2.424371 4.439133 4.425474 4.404401 3.890760 22 O 3.368724 4.298499 4.176320 5.594608 6.108704 23 O 4.834887 5.337786 2.692686 3.104429 5.118058 11 12 13 14 15 11 H 0.000000 12 H 2.516106 0.000000 13 H 4.490906 4.213972 0.000000 14 H 4.313496 2.488968 2.903369 0.000000 15 C 5.089321 4.454019 3.966609 3.324271 0.000000 16 C 3.770089 3.665236 3.884998 3.401744 1.488306 17 C 3.266952 2.559509 4.276901 2.889160 2.330059 18 C 4.491389 2.951223 4.571626 2.415988 2.279581 19 O 5.409704 4.101401 4.388663 2.756243 1.409520 20 H 3.895303 4.407766 4.437774 4.424047 2.247888 21 H 2.897573 2.504595 5.077263 3.661009 3.345754 22 O 5.117393 3.104843 5.340554 2.693566 3.406590 23 O 6.110439 5.594937 4.297505 4.172168 1.220547 16 17 18 19 20 16 C 0.000000 17 C 1.410292 0.000000 18 C 2.330130 1.487910 0.000000 19 O 2.360439 2.360226 1.409711 0.000000 20 H 1.092661 2.234068 3.345127 3.341410 0.000000 21 H 2.234341 1.092508 2.247904 3.341918 2.693011 22 O 3.539023 2.503135 1.220564 2.233894 4.532249 23 O 2.503325 3.538903 3.406715 2.233906 2.931455 21 22 23 21 H 0.000000 22 O 2.931618 0.000000 23 O 4.532849 4.437450 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965150 0.759651 1.439638 2 6 0 -0.965247 -0.762439 1.438199 3 6 0 -1.367975 -1.355240 0.131998 4 6 0 -2.306139 -0.698075 -0.663730 5 6 0 -2.307183 0.698376 -0.661939 6 6 0 -1.370661 1.355016 0.135664 7 1 0 -1.691671 1.128531 2.217044 8 1 0 0.044901 -1.147820 1.745527 9 1 0 -1.209290 -2.441058 0.027779 10 1 0 -2.914389 -1.254172 -1.391505 11 1 0 -2.916116 1.255323 -1.388523 12 1 0 -1.211219 2.440736 0.032360 13 1 0 -1.693747 -1.132660 2.213087 14 1 0 0.045789 1.144350 1.745334 15 6 0 1.424820 -1.139268 -0.238132 16 6 0 0.291113 -0.705163 -1.099131 17 6 0 0.291192 0.705128 -1.099681 18 6 0 1.424126 1.140313 -0.238895 19 8 0 2.076594 0.000775 0.273961 20 1 0 -0.064346 -1.346542 -1.909187 21 1 0 -0.067011 1.346467 -1.908351 22 8 0 1.885049 2.219403 0.097099 23 8 0 1.886322 -2.218047 0.098001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203444 0.8813125 0.6756751 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6084781166 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\exo_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000424 -0.000144 0.001504 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504213499547E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038747 0.000009418 0.000093126 2 6 -0.000036288 0.000003669 0.000056118 3 6 0.000506422 -0.000121051 0.000034328 4 6 -0.000246976 0.000344501 -0.000279728 5 6 -0.000288004 -0.000364925 -0.000330244 6 6 0.000750827 0.000070026 -0.000103591 7 1 0.000005468 -0.000004917 0.000004294 8 1 0.000001001 0.000007143 -0.000013788 9 1 -0.000012715 -0.000013189 0.000005117 10 1 -0.000044268 -0.000002656 0.000038888 11 1 -0.000046384 0.000000952 0.000040088 12 1 -0.000054452 0.000039496 0.000033331 13 1 0.000009243 0.000001181 0.000011090 14 1 -0.000002855 -0.000007201 -0.000006300 15 6 0.000083388 -0.000041736 -0.000014491 16 6 -0.000277550 -0.000600342 0.000185992 17 6 -0.000473117 0.000613520 0.000332197 18 6 0.000136274 0.000053623 0.000014991 19 8 0.000012025 0.000010582 0.000005598 20 1 0.000021057 -0.000003194 -0.000050835 21 1 0.000024501 0.000014260 -0.000071740 22 8 -0.000016539 -0.000006108 0.000006171 23 8 -0.000012309 -0.000003050 0.000009387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750827 RMS 0.000197318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483405 RMS 0.000079147 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06104 0.00197 0.00400 0.00829 0.00922 Eigenvalues --- 0.01148 0.01244 0.01249 0.01772 0.01803 Eigenvalues --- 0.02265 0.02499 0.02740 0.03309 0.03353 Eigenvalues --- 0.03432 0.03506 0.03524 0.03771 0.03824 Eigenvalues --- 0.03876 0.04466 0.05007 0.05041 0.06531 Eigenvalues --- 0.06619 0.07181 0.07744 0.08012 0.08463 Eigenvalues --- 0.09276 0.11069 0.11084 0.11543 0.12227 Eigenvalues --- 0.13293 0.14301 0.16786 0.17257 0.25963 Eigenvalues --- 0.30821 0.31408 0.31609 0.32160 0.33552 Eigenvalues --- 0.34347 0.35250 0.35298 0.35672 0.36333 Eigenvalues --- 0.37306 0.38069 0.38753 0.39588 0.40654 Eigenvalues --- 0.40731 0.43592 0.50235 0.54830 0.61624 Eigenvalues --- 0.67928 1.17596 1.18548 Eigenvectors required to have negative eigenvalues: R10 R16 D75 D77 R20 1 0.55763 0.55667 0.14555 -0.14534 -0.13988 R11 R8 R13 D67 D84 1 0.12569 -0.12351 -0.12254 0.12151 -0.12124 RFO step: Lambda0=6.788407715D-06 Lambda=-3.25873302D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105322 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87634 0.00003 0.00000 -0.00002 -0.00002 2.87631 R2 2.81515 0.00008 0.00000 0.00006 0.00006 2.81521 R3 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R4 2.12411 -0.00001 0.00000 -0.00001 -0.00001 2.12409 R5 2.81548 0.00006 0.00000 -0.00020 -0.00020 2.81528 R6 2.12405 -0.00001 0.00000 0.00004 0.00004 2.12408 R7 2.12813 0.00000 0.00000 0.00001 0.00001 2.12814 R8 2.63561 0.00043 0.00000 -0.00062 -0.00062 2.63499 R9 2.08303 0.00001 0.00000 -0.00007 -0.00007 2.08296 R10 4.09284 -0.00028 0.00000 0.00812 0.00812 4.10096 R11 2.63891 -0.00015 0.00000 0.00063 0.00063 2.63955 R12 2.07773 0.00000 0.00000 0.00000 0.00000 2.07772 R13 2.63508 0.00048 0.00000 -0.00019 -0.00019 2.63489 R14 2.07776 0.00000 0.00000 -0.00003 -0.00003 2.07773 R15 2.08289 0.00003 0.00000 0.00005 0.00005 2.08294 R16 4.10127 -0.00041 0.00000 0.00126 0.00126 4.10253 R17 2.81249 0.00005 0.00000 -0.00013 -0.00013 2.81236 R18 2.66361 0.00007 0.00000 0.00018 0.00018 2.66379 R19 2.30650 0.00000 0.00000 -0.00003 -0.00003 2.30647 R20 2.66507 0.00048 0.00000 -0.00040 -0.00040 2.66466 R21 2.06483 0.00003 0.00000 -0.00013 -0.00013 2.06470 R22 2.81174 0.00010 0.00000 0.00049 0.00049 2.81223 R23 2.06454 0.00005 0.00000 0.00011 0.00011 2.06465 R24 2.66397 0.00006 0.00000 -0.00011 -0.00011 2.66385 R25 2.30653 -0.00001 0.00000 -0.00006 -0.00006 2.30647 A1 1.98101 0.00002 0.00000 0.00028 0.00028 1.98129 A2 1.90515 -0.00001 0.00000 -0.00001 -0.00001 1.90514 A3 1.92044 0.00000 0.00000 -0.00014 -0.00014 1.92030 A4 1.87311 0.00001 0.00000 -0.00011 -0.00011 1.87300 A5 1.92420 -0.00002 0.00000 -0.00007 -0.00007 1.92414 A6 1.85498 0.00000 0.00000 0.00004 0.00004 1.85502 A7 1.98093 0.00003 0.00000 0.00035 0.00035 1.98127 A8 1.92043 -0.00002 0.00000 -0.00014 -0.00014 1.92029 A9 1.90513 -0.00001 0.00000 0.00001 0.00001 1.90514 A10 1.92434 -0.00001 0.00000 -0.00018 -0.00018 1.92416 A11 1.87296 0.00000 0.00000 0.00003 0.00003 1.87299 A12 1.85512 0.00001 0.00000 -0.00009 -0.00009 1.85504 A13 2.08811 -0.00001 0.00000 0.00094 0.00094 2.08904 A14 2.02185 0.00000 0.00000 0.00019 0.00019 2.02204 A15 1.74352 -0.00001 0.00000 -0.00160 -0.00160 1.74192 A16 2.10254 0.00000 0.00000 0.00025 0.00025 2.10279 A17 1.62036 0.00001 0.00000 -0.00176 -0.00176 1.61860 A18 1.70282 0.00001 0.00000 -0.00010 -0.00010 1.70273 A19 2.06117 -0.00001 0.00000 0.00036 0.00036 2.06153 A20 2.10768 0.00001 0.00000 0.00013 0.00013 2.10781 A21 2.10159 0.00000 0.00000 -0.00031 -0.00031 2.10127 A22 2.06137 -0.00002 0.00000 0.00019 0.00019 2.06156 A23 2.10146 0.00001 0.00000 -0.00021 -0.00021 2.10125 A24 2.10763 0.00002 0.00000 0.00018 0.00018 2.10781 A25 2.08898 -0.00002 0.00000 0.00021 0.00021 2.08919 A26 2.02231 0.00000 0.00000 -0.00020 -0.00020 2.02211 A27 1.74175 0.00001 0.00000 -0.00019 -0.00019 1.74156 A28 2.10296 0.00000 0.00000 -0.00011 -0.00011 2.10285 A29 1.61850 0.00002 0.00000 -0.00021 -0.00021 1.61829 A30 1.70202 0.00001 0.00000 0.00066 0.00065 1.70268 A31 1.90340 0.00000 0.00000 -0.00011 -0.00011 1.90329 A32 2.35342 -0.00001 0.00000 0.00012 0.00012 2.35354 A33 2.02637 0.00000 0.00000 -0.00002 -0.00002 2.02635 A34 1.73871 0.00005 0.00000 -0.00048 -0.00048 1.73823 A35 1.87592 -0.00003 0.00000 -0.00066 -0.00066 1.87526 A36 1.56682 0.00001 0.00000 -0.00266 -0.00265 1.56417 A37 1.86697 -0.00005 0.00000 0.00027 0.00027 1.86724 A38 2.10073 0.00001 0.00000 0.00078 0.00078 2.10151 A39 2.19780 0.00002 0.00000 0.00100 0.00100 2.19879 A40 1.87463 0.00001 0.00000 0.00044 0.00044 1.87507 A41 1.73774 0.00005 0.00000 0.00043 0.00043 1.73816 A42 1.56527 0.00000 0.00000 -0.00144 -0.00144 1.56383 A43 1.86743 -0.00005 0.00000 -0.00012 -0.00012 1.86730 A44 2.19852 0.00001 0.00000 0.00040 0.00040 2.19892 A45 2.10154 0.00002 0.00000 0.00010 0.00010 2.10164 A46 1.90335 -0.00001 0.00000 -0.00006 -0.00006 1.90329 A47 2.35374 0.00000 0.00000 -0.00015 -0.00015 2.35360 A48 2.02609 0.00001 0.00000 0.00021 0.00021 2.02630 A49 1.88348 0.00010 0.00000 0.00003 0.00003 1.88351 D1 0.00224 -0.00001 0.00000 -0.00189 -0.00189 0.00035 D2 2.16787 -0.00001 0.00000 -0.00198 -0.00198 2.16589 D3 -2.08588 -0.00002 0.00000 -0.00215 -0.00215 -2.08803 D4 2.09061 0.00001 0.00000 -0.00185 -0.00185 2.08876 D5 -2.02695 0.00000 0.00000 -0.00194 -0.00194 -2.02889 D6 0.00249 0.00000 0.00000 -0.00212 -0.00212 0.00038 D7 -2.16329 0.00000 0.00000 -0.00190 -0.00190 -2.16518 D8 0.00234 0.00000 0.00000 -0.00199 -0.00199 0.00036 D9 2.03178 -0.00001 0.00000 -0.00216 -0.00216 2.02962 D10 0.57391 0.00002 0.00000 -0.00052 -0.00052 0.57339 D11 -2.95584 -0.00002 0.00000 -0.00080 -0.00081 -2.95665 D12 -1.15164 -0.00001 0.00000 -0.00021 -0.00022 -1.15186 D13 -1.53263 0.00002 0.00000 -0.00060 -0.00060 -1.53323 D14 1.22080 -0.00003 0.00000 -0.00089 -0.00089 1.21992 D15 3.02501 -0.00001 0.00000 -0.00030 -0.00030 3.02471 D16 2.73739 0.00002 0.00000 -0.00056 -0.00056 2.73683 D17 -0.79236 -0.00003 0.00000 -0.00084 -0.00084 -0.79320 D18 1.01184 -0.00001 0.00000 -0.00025 -0.00025 1.01159 D19 -0.57755 -0.00001 0.00000 0.00359 0.00359 -0.57395 D20 2.95697 0.00000 0.00000 -0.00012 -0.00012 2.95685 D21 1.15103 -0.00001 0.00000 0.00080 0.00080 1.15183 D22 -2.74105 -0.00001 0.00000 0.00366 0.00366 -2.73739 D23 0.79347 0.00001 0.00000 -0.00005 -0.00005 0.79342 D24 -1.01247 0.00000 0.00000 0.00087 0.00087 -1.01161 D25 1.52881 -0.00001 0.00000 0.00384 0.00384 1.53265 D26 -1.21986 0.00001 0.00000 0.00013 0.00013 -1.21973 D27 -3.02580 0.00000 0.00000 0.00105 0.00105 -3.02476 D28 0.60253 0.00000 0.00000 -0.00289 -0.00290 0.59963 D29 -2.70928 0.00003 0.00000 -0.00175 -0.00176 -2.71103 D30 -2.95037 -0.00001 0.00000 0.00099 0.00099 -2.94938 D31 0.02102 0.00002 0.00000 0.00213 0.00213 0.02314 D32 -1.19645 0.00001 0.00000 -0.00016 -0.00016 -1.19660 D33 1.77494 0.00004 0.00000 0.00098 0.00098 1.77592 D34 0.87072 -0.00001 0.00000 0.00057 0.00057 0.87130 D35 -1.07236 0.00003 0.00000 0.00067 0.00067 -1.07169 D36 2.97906 0.00001 0.00000 0.00080 0.00080 2.97986 D37 2.97820 -0.00002 0.00000 0.00087 0.00087 2.97907 D38 1.03511 0.00002 0.00000 0.00097 0.00097 1.03609 D39 -1.19666 0.00000 0.00000 0.00110 0.00110 -1.19555 D40 -1.18885 -0.00002 0.00000 0.00079 0.00079 -1.18807 D41 -3.13194 0.00002 0.00000 0.00089 0.00089 -3.13105 D42 0.91948 0.00000 0.00000 0.00102 0.00102 0.92050 D43 -0.00047 0.00000 0.00000 0.00038 0.00038 -0.00008 D44 2.97172 0.00004 0.00000 0.00140 0.00140 2.97312 D45 -2.97247 -0.00003 0.00000 -0.00080 -0.00080 -2.97326 D46 -0.00028 0.00001 0.00000 0.00022 0.00022 -0.00006 D47 -0.60079 -0.00001 0.00000 0.00144 0.00144 -0.59935 D48 2.94709 0.00004 0.00000 0.00175 0.00175 2.94885 D49 1.19518 0.00002 0.00000 0.00113 0.00113 1.19631 D50 2.71083 -0.00004 0.00000 0.00046 0.00046 2.71129 D51 -0.02447 0.00000 0.00000 0.00077 0.00077 -0.02370 D52 -1.77638 -0.00002 0.00000 0.00015 0.00015 -1.77624 D53 1.07070 -0.00002 0.00000 0.00087 0.00087 1.07157 D54 -0.87210 0.00001 0.00000 0.00070 0.00070 -0.87140 D55 -2.98085 -0.00001 0.00000 0.00084 0.00084 -2.98002 D56 -1.03696 -0.00001 0.00000 0.00073 0.00073 -1.03622 D57 -2.97975 0.00003 0.00000 0.00056 0.00056 -2.97919 D58 1.19467 0.00001 0.00000 0.00070 0.00070 1.19537 D59 3.13012 -0.00002 0.00000 0.00079 0.00079 3.13092 D60 1.18732 0.00002 0.00000 0.00062 0.00062 1.18795 D61 -0.92143 0.00000 0.00000 0.00076 0.00076 -0.92068 D62 -1.93954 0.00002 0.00000 0.00023 0.00023 -1.93931 D63 0.01058 0.00000 0.00000 -0.00060 -0.00060 0.00998 D64 2.67807 -0.00003 0.00000 0.00348 0.00348 2.68155 D65 1.20504 0.00001 0.00000 0.00021 0.00021 1.20525 D66 -3.12802 -0.00001 0.00000 -0.00061 -0.00061 -3.12864 D67 -0.46053 -0.00003 0.00000 0.00346 0.00346 -0.45707 D68 -0.01676 0.00000 0.00000 0.00059 0.00059 -0.01617 D69 3.12248 0.00000 0.00000 0.00060 0.00060 3.12308 D70 0.00102 0.00000 0.00000 -0.00094 -0.00094 0.00007 D71 1.85345 0.00004 0.00000 -0.00033 -0.00033 1.85311 D72 -1.79197 -0.00001 0.00000 0.00042 0.00042 -1.79155 D73 -1.85285 -0.00003 0.00000 -0.00025 -0.00025 -1.85310 D74 -0.00042 0.00001 0.00000 0.00036 0.00036 -0.00006 D75 2.63735 -0.00003 0.00000 0.00111 0.00111 2.63846 D76 1.79676 0.00000 0.00000 -0.00452 -0.00452 1.79224 D77 -2.63399 0.00004 0.00000 -0.00391 -0.00391 -2.63790 D78 0.00377 -0.00001 0.00000 -0.00316 -0.00316 0.00061 D79 1.93860 0.00000 0.00000 0.00059 0.00059 1.93919 D80 -1.20584 0.00001 0.00000 0.00050 0.00050 -1.20534 D81 -0.00987 -0.00001 0.00000 -0.00001 -0.00001 -0.00988 D82 3.12888 -0.00001 0.00000 -0.00011 -0.00011 3.12877 D83 -2.68125 0.00003 0.00000 -0.00082 -0.00082 -2.68208 D84 0.45750 0.00003 0.00000 -0.00092 -0.00092 0.45658 D85 0.01649 0.00001 0.00000 -0.00036 -0.00036 0.01613 D86 -3.12286 0.00001 0.00000 -0.00029 -0.00029 -3.12314 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.003773 0.001800 NO RMS Displacement 0.001053 0.001200 YES Predicted change in Energy= 1.765210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967566 0.757770 1.438969 2 6 0 -0.961911 -0.764298 1.438867 3 6 0 -1.364348 -1.360200 0.134111 4 6 0 -2.302783 -0.706567 -0.663626 5 6 0 -2.308141 0.690211 -0.663458 6 6 0 -1.374863 1.350846 0.134472 7 1 0 -1.695699 1.124568 2.215845 8 1 0 0.050261 -1.145448 1.744877 9 1 0 -1.201590 -2.445459 0.030723 10 1 0 -2.909048 -1.265087 -1.391202 11 1 0 -2.918641 1.244217 -1.390947 12 1 0 -1.220049 2.437249 0.031042 13 1 0 -1.687588 -1.136599 2.215417 14 1 0 0.041858 1.146400 1.744670 15 6 0 1.430481 -1.134244 -0.238299 16 6 0 0.295823 -0.703726 -1.099725 17 6 0 0.290693 0.706345 -1.099884 18 6 0 1.422063 1.145376 -0.238546 19 8 0 2.078419 0.008008 0.274004 20 1 0 -0.059969 -1.347040 -1.908004 21 1 0 -0.070225 1.346964 -1.907995 22 8 0 1.878946 2.226054 0.097750 23 8 0 1.895314 -2.211483 0.098127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522079 0.000000 3 C 2.519105 1.489779 0.000000 4 C 2.889290 2.494343 1.394375 0.000000 5 C 2.494375 2.889239 2.393961 1.396788 0.000000 6 C 1.489746 2.519089 2.711066 2.393939 1.394323 7 H 1.126168 2.170243 3.258447 3.465972 2.975590 8 H 2.179861 1.124016 2.154485 3.395633 3.838201 9 H 3.506936 2.206041 1.102254 2.172209 3.396876 10 H 3.983863 3.471515 2.172952 1.099485 2.171149 11 H 3.471563 3.983814 3.394793 2.171137 1.099488 12 H 2.206050 3.506923 3.801587 3.396830 2.172191 13 H 2.170239 1.126164 2.118093 2.975279 3.465580 14 H 1.124021 2.179871 3.294596 3.838062 3.395539 15 C 3.484764 2.945045 2.828572 3.781676 4.181709 16 C 3.190155 2.833728 2.170134 2.634947 2.985635 17 C 2.834014 3.190151 2.921047 2.985424 2.635273 18 C 2.945271 3.484810 3.765750 4.181491 3.781818 19 O 3.346238 3.346187 3.707318 4.537036 4.537195 20 H 4.056622 3.514916 2.423183 2.643652 3.279263 21 H 3.514902 4.056355 3.629558 3.278683 2.643571 22 O 3.472370 4.337196 4.835442 5.163992 4.524372 23 O 4.337096 3.472126 3.369180 4.524274 5.164191 6 7 8 9 10 6 C 0.000000 7 H 2.118077 0.000000 8 H 3.294825 2.902268 0.000000 9 H 3.801672 4.214735 2.489073 0.000000 10 H 3.394776 4.493712 4.313562 2.516060 0.000000 11 H 2.172907 3.810361 4.935411 4.310814 2.509322 12 H 1.102242 2.592824 4.169729 4.882742 4.310775 13 H 3.258145 2.261181 1.800447 2.592720 3.810009 14 H 2.154445 1.800441 2.291864 4.169560 4.935261 15 C 3.766243 4.571439 2.416221 2.952873 4.491972 16 C 2.921591 4.278062 2.889149 2.560038 3.266693 17 C 2.170966 3.887765 3.402883 3.665931 3.769582 18 C 2.829162 3.967986 3.326212 4.455352 5.088955 19 O 3.707808 4.388783 2.758143 4.103309 5.410037 20 H 3.630322 5.078443 3.660100 2.503695 2.896731 21 H 2.423585 4.438207 4.423812 4.406937 3.892146 22 O 3.369660 4.298567 4.174223 5.596179 6.109821 23 O 4.835862 5.339413 2.693035 3.106462 5.118169 11 12 13 14 15 11 H 0.000000 12 H 2.516066 0.000000 13 H 4.493289 4.214555 0.000000 14 H 4.313493 2.489020 2.902529 0.000000 15 C 5.089257 4.455718 3.967756 3.325926 0.000000 16 C 3.769890 3.666363 3.887347 3.402653 1.488237 17 C 3.267086 2.560735 4.277997 2.889127 2.330068 18 C 4.492161 2.953366 4.571573 2.416219 2.279636 19 O 5.410257 4.103673 4.388852 2.757966 1.409616 20 H 3.892809 4.407553 4.438021 4.423759 2.248253 21 H 2.896786 2.504132 5.078039 3.659884 3.346102 22 O 5.118306 3.106899 5.339673 2.693119 3.406707 23 O 6.110103 5.596489 4.298312 4.173941 1.220530 16 17 18 19 20 16 C 0.000000 17 C 1.410080 0.000000 18 C 2.330069 1.488170 0.000000 19 O 2.360369 2.360340 1.409651 0.000000 20 H 1.092592 2.234371 3.345990 3.342158 0.000000 21 H 2.234417 1.092565 2.248249 3.342244 2.694024 22 O 3.538902 2.503276 1.220533 2.233961 4.533149 23 O 2.503308 3.538892 3.406730 2.233965 2.931715 21 22 23 21 H 0.000000 22 O 2.931736 0.000000 23 O 4.533256 4.437566 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965976 0.760939 1.438961 2 6 0 -0.965800 -0.761140 1.438859 3 6 0 -1.370380 -1.355590 0.134103 4 6 0 -2.306455 -0.698582 -0.663634 5 6 0 -2.306785 0.698206 -0.663466 6 6 0 -1.371135 1.355477 0.134464 7 1 0 -1.692784 1.130355 2.215837 8 1 0 0.044994 -1.145931 1.744869 9 1 0 -1.211530 -2.441427 0.030715 10 1 0 -2.914727 -1.254916 -1.391209 11 1 0 -2.915287 1.254406 -1.390955 12 1 0 -1.212412 2.441315 0.031034 13 1 0 -1.692813 -1.130826 2.215409 14 1 0 0.044841 1.145933 1.744662 15 6 0 1.425245 -1.139696 -0.238307 16 6 0 0.292144 -0.705095 -1.099733 17 6 0 0.292090 0.704985 -1.099892 18 6 0 1.425033 1.139940 -0.238554 19 8 0 2.077290 0.000217 0.273996 20 1 0 -0.065962 -1.347125 -1.908012 21 1 0 -0.066520 1.346899 -1.908003 22 8 0 1.885803 2.218966 0.097742 23 8 0 1.886197 -2.218600 0.098119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200709 0.8808218 0.6753907 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5568864595 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\exo_derivative.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 0.000087 0.000098 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198440794E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001738 0.000001126 -0.000000612 2 6 0.000002118 0.000000433 -0.000008794 3 6 -0.000066276 -0.000001179 0.000026603 4 6 0.000014446 -0.000024901 0.000023401 5 6 0.000009241 0.000019827 0.000011973 6 6 -0.000023159 -0.000008705 0.000003717 7 1 -0.000000728 -0.000000289 -0.000000496 8 1 0.000000246 -0.000001027 0.000000673 9 1 0.000005635 0.000003299 -0.000003801 10 1 0.000002809 -0.000000212 -0.000003551 11 1 0.000002346 0.000000189 -0.000003151 12 1 0.000001908 -0.000000077 -0.000001499 13 1 -0.000000831 -0.000000334 -0.000000044 14 1 -0.000000226 0.000000674 0.000001333 15 6 -0.000013772 0.000007253 -0.000006918 16 6 0.000047893 0.000033168 -0.000033638 17 6 0.000019573 -0.000028121 -0.000010846 18 6 -0.000008928 -0.000002920 0.000001411 19 8 0.000000714 0.000001890 -0.000001290 20 1 0.000001720 0.000003031 0.000003235 21 1 0.000001185 -0.000001052 -0.000000030 22 8 0.000001002 0.000001187 0.000000714 23 8 0.000001346 -0.000003260 0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066276 RMS 0.000014327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049029 RMS 0.000005814 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06443 0.00224 0.00399 0.00829 0.00892 Eigenvalues --- 0.01147 0.01234 0.01262 0.01772 0.01821 Eigenvalues --- 0.02268 0.02499 0.02747 0.03309 0.03352 Eigenvalues --- 0.03430 0.03502 0.03524 0.03769 0.03825 Eigenvalues --- 0.03875 0.04466 0.05008 0.05040 0.06553 Eigenvalues --- 0.06608 0.07180 0.07745 0.08012 0.08464 Eigenvalues --- 0.09276 0.11068 0.11084 0.11543 0.12228 Eigenvalues --- 0.13293 0.14301 0.16786 0.17257 0.25964 Eigenvalues --- 0.30821 0.31408 0.31609 0.32160 0.33552 Eigenvalues --- 0.34347 0.35250 0.35298 0.35672 0.36333 Eigenvalues --- 0.37306 0.38069 0.38752 0.39588 0.40657 Eigenvalues --- 0.40731 0.43591 0.50234 0.54828 0.61624 Eigenvalues --- 0.67921 1.17596 1.18547 Eigenvectors required to have negative eigenvalues: R10 R16 D77 D75 R20 1 0.57077 0.54777 -0.14693 0.14160 -0.14123 R11 R8 R13 D67 D64 1 0.12658 -0.12564 -0.12291 0.12227 0.12121 RFO step: Lambda0=4.285133794D-08 Lambda=-4.98948810D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013717 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R2 2.81521 0.00000 0.00000 0.00003 0.00003 2.81524 R3 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R4 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R5 2.81528 -0.00001 0.00000 -0.00003 -0.00003 2.81525 R6 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R7 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R8 2.63499 -0.00003 0.00000 0.00002 0.00002 2.63500 R9 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R10 4.10096 0.00005 0.00000 0.00034 0.00034 4.10130 R11 2.63955 0.00001 0.00000 -0.00006 -0.00006 2.63949 R12 2.07772 0.00000 0.00000 0.00000 0.00000 2.07773 R13 2.63489 -0.00002 0.00000 0.00010 0.00010 2.63499 R14 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R15 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R16 4.10253 0.00002 0.00000 -0.00098 -0.00098 4.10155 R17 2.81236 -0.00001 0.00000 -0.00008 -0.00008 2.81228 R18 2.66379 0.00000 0.00000 0.00003 0.00003 2.66382 R19 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R20 2.66466 -0.00002 0.00000 0.00006 0.00006 2.66473 R21 2.06470 0.00000 0.00000 -0.00002 -0.00002 2.06468 R22 2.81223 -0.00001 0.00000 0.00003 0.00003 2.81226 R23 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R24 2.66385 0.00000 0.00000 -0.00003 -0.00003 2.66383 R25 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 A1 1.98129 0.00000 0.00000 -0.00003 -0.00003 1.98125 A2 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A3 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A4 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A5 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A6 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A7 1.98127 0.00000 0.00000 -0.00002 -0.00002 1.98125 A8 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A9 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A10 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A11 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A12 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A13 2.08904 0.00000 0.00000 0.00001 0.00001 2.08905 A14 2.02204 0.00000 0.00000 0.00004 0.00004 2.02209 A15 1.74192 0.00000 0.00000 -0.00004 -0.00004 1.74187 A16 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A17 1.61860 0.00000 0.00000 -0.00004 -0.00004 1.61856 A18 1.70273 0.00000 0.00000 -0.00009 -0.00009 1.70264 A19 2.06153 0.00000 0.00000 -0.00002 -0.00002 2.06151 A20 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A21 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A22 2.06156 0.00000 0.00000 -0.00004 -0.00004 2.06152 A23 2.10125 0.00000 0.00000 0.00004 0.00004 2.10129 A24 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10779 A25 2.08919 0.00000 0.00000 -0.00011 -0.00011 2.08907 A26 2.02211 0.00000 0.00000 -0.00002 -0.00002 2.02210 A27 1.74156 0.00000 0.00000 0.00027 0.00027 1.74183 A28 2.10285 0.00000 0.00000 -0.00003 -0.00003 2.10282 A29 1.61829 0.00000 0.00000 0.00021 0.00021 1.61850 A30 1.70268 0.00000 0.00000 -0.00007 -0.00007 1.70261 A31 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A32 2.35354 0.00000 0.00000 0.00003 0.00003 2.35357 A33 2.02635 0.00000 0.00000 -0.00003 -0.00003 2.02632 A34 1.73823 0.00000 0.00000 -0.00007 -0.00007 1.73817 A35 1.87526 0.00000 0.00000 -0.00008 -0.00008 1.87518 A36 1.56417 0.00000 0.00000 0.00009 0.00009 1.56426 A37 1.86724 0.00000 0.00000 0.00002 0.00002 1.86725 A38 2.10151 0.00000 0.00000 0.00003 0.00003 2.10154 A39 2.19879 0.00000 0.00000 -0.00003 -0.00003 2.19876 A40 1.87507 0.00000 0.00000 0.00008 0.00008 1.87514 A41 1.73816 -0.00001 0.00000 -0.00004 -0.00004 1.73813 A42 1.56383 0.00000 0.00000 0.00039 0.00039 1.56423 A43 1.86730 0.00000 0.00000 -0.00003 -0.00003 1.86727 A44 2.19892 0.00000 0.00000 -0.00013 -0.00013 2.19878 A45 2.10164 0.00000 0.00000 -0.00007 -0.00007 2.10157 A46 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A47 2.35360 0.00000 0.00000 -0.00002 -0.00002 2.35358 A48 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A49 1.88351 -0.00001 0.00000 0.00000 0.00000 1.88351 D1 0.00035 0.00000 0.00000 -0.00028 -0.00028 0.00006 D2 2.16589 0.00000 0.00000 -0.00028 -0.00028 2.16560 D3 -2.08803 0.00000 0.00000 -0.00028 -0.00028 -2.08831 D4 2.08876 0.00000 0.00000 -0.00031 -0.00031 2.08845 D5 -2.02889 0.00000 0.00000 -0.00031 -0.00031 -2.02920 D6 0.00038 0.00000 0.00000 -0.00031 -0.00031 0.00007 D7 -2.16518 0.00000 0.00000 -0.00029 -0.00029 -2.16547 D8 0.00036 0.00000 0.00000 -0.00029 -0.00029 0.00007 D9 2.02962 0.00000 0.00000 -0.00029 -0.00029 2.02934 D10 0.57339 0.00000 0.00000 0.00043 0.00043 0.57382 D11 -2.95665 0.00000 0.00000 0.00000 0.00000 -2.95665 D12 -1.15186 0.00000 0.00000 0.00006 0.00006 -1.15180 D13 -1.53323 0.00000 0.00000 0.00046 0.00046 -1.53278 D14 1.21992 0.00000 0.00000 0.00002 0.00002 1.21994 D15 3.02471 0.00000 0.00000 0.00008 0.00008 3.02479 D16 2.73683 0.00000 0.00000 0.00043 0.00043 2.73726 D17 -0.79320 0.00000 0.00000 0.00000 0.00000 -0.79320 D18 1.01159 0.00000 0.00000 0.00006 0.00006 1.01165 D19 -0.57395 0.00000 0.00000 0.00003 0.00003 -0.57392 D20 2.95685 0.00000 0.00000 -0.00016 -0.00016 2.95669 D21 1.15183 0.00000 0.00000 -0.00004 -0.00004 1.15179 D22 -2.73739 0.00000 0.00000 0.00002 0.00002 -2.73737 D23 0.79342 0.00000 0.00000 -0.00017 -0.00017 0.79325 D24 -1.01161 0.00000 0.00000 -0.00005 -0.00005 -1.01166 D25 1.53265 0.00000 0.00000 0.00002 0.00002 1.53267 D26 -1.21973 0.00000 0.00000 -0.00017 -0.00017 -1.21990 D27 -3.02476 0.00000 0.00000 -0.00005 -0.00005 -3.02481 D28 0.59963 0.00000 0.00000 0.00009 0.00009 0.59972 D29 -2.71103 0.00000 0.00000 0.00002 0.00002 -2.71101 D30 -2.94938 0.00000 0.00000 0.00030 0.00030 -2.94908 D31 0.02314 0.00000 0.00000 0.00023 0.00023 0.02337 D32 -1.19660 0.00000 0.00000 0.00017 0.00017 -1.19643 D33 1.77592 0.00000 0.00000 0.00010 0.00010 1.77602 D34 0.87130 0.00000 0.00000 0.00001 0.00001 0.87131 D35 -1.07169 0.00000 0.00000 0.00004 0.00004 -1.07165 D36 2.97986 0.00000 0.00000 0.00005 0.00005 2.97991 D37 2.97907 0.00000 0.00000 0.00000 0.00000 2.97907 D38 1.03609 0.00000 0.00000 0.00003 0.00003 1.03612 D39 -1.19555 0.00000 0.00000 0.00004 0.00004 -1.19551 D40 -1.18807 0.00000 0.00000 0.00000 0.00000 -1.18807 D41 -3.13105 0.00000 0.00000 0.00003 0.00003 -3.13102 D42 0.92050 0.00000 0.00000 0.00004 0.00004 0.92054 D43 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D44 2.97312 0.00000 0.00000 -0.00003 -0.00003 2.97310 D45 -2.97326 0.00000 0.00000 0.00014 0.00014 -2.97312 D46 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D47 -0.59935 0.00000 0.00000 -0.00032 -0.00032 -0.59967 D48 2.94885 0.00000 0.00000 0.00013 0.00013 2.94898 D49 1.19631 0.00000 0.00000 0.00009 0.00009 1.19640 D50 2.71129 0.00000 0.00000 -0.00023 -0.00023 2.71106 D51 -0.02370 0.00000 0.00000 0.00022 0.00022 -0.02348 D52 -1.77624 0.00001 0.00000 0.00018 0.00018 -1.77606 D53 1.07157 0.00000 0.00000 0.00000 0.00000 1.07158 D54 -0.87140 0.00000 0.00000 0.00003 0.00003 -0.87136 D55 -2.98002 0.00000 0.00000 0.00003 0.00003 -2.97999 D56 -1.03622 0.00000 0.00000 0.00003 0.00003 -1.03619 D57 -2.97919 0.00000 0.00000 0.00006 0.00006 -2.97913 D58 1.19537 0.00000 0.00000 0.00006 0.00006 1.19543 D59 3.13092 0.00000 0.00000 0.00003 0.00003 3.13095 D60 1.18795 0.00000 0.00000 0.00006 0.00006 1.18801 D61 -0.92068 0.00000 0.00000 0.00006 0.00006 -0.92061 D62 -1.93931 0.00000 0.00000 0.00006 0.00006 -1.93925 D63 0.00998 0.00000 0.00000 -0.00005 -0.00005 0.00994 D64 2.68155 0.00000 0.00000 -0.00002 -0.00002 2.68153 D65 1.20525 0.00000 0.00000 0.00001 0.00001 1.20526 D66 -3.12864 0.00000 0.00000 -0.00010 -0.00010 -3.12873 D67 -0.45707 0.00000 0.00000 -0.00007 -0.00007 -0.45714 D68 -0.01617 0.00000 0.00000 0.00003 0.00003 -0.01614 D69 3.12308 0.00000 0.00000 0.00007 0.00007 3.12315 D70 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D71 1.85311 0.00000 0.00000 -0.00005 -0.00005 1.85306 D72 -1.79155 0.00000 0.00000 -0.00055 -0.00055 -1.79210 D73 -1.85310 0.00000 0.00000 0.00007 0.00007 -1.85303 D74 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D75 2.63846 0.00000 0.00000 -0.00045 -0.00045 2.63801 D76 1.79224 0.00000 0.00000 0.00002 0.00002 1.79225 D77 -2.63790 0.00000 0.00000 -0.00001 -0.00001 -2.63791 D78 0.00061 0.00000 0.00000 -0.00050 -0.00050 0.00011 D79 1.93919 0.00000 0.00000 0.00003 0.00003 1.93922 D80 -1.20534 0.00000 0.00000 0.00005 0.00005 -1.20529 D81 -0.00988 0.00000 0.00000 -0.00003 -0.00003 -0.00991 D82 3.12877 0.00000 0.00000 -0.00001 -0.00001 3.12876 D83 -2.68208 0.00000 0.00000 0.00046 0.00046 -2.68162 D84 0.45658 0.00000 0.00000 0.00047 0.00047 0.45705 D85 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D86 -3.12314 0.00000 0.00000 -0.00002 -0.00002 -3.12316 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-3.521765D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4897 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1262 -DE/DX = 0.0 ! ! R4 R(1,14) 1.124 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,8) 1.124 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1262 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1023 -DE/DX = 0.0 ! ! R10 R(3,16) 2.1701 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0995 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0995 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1022 -DE/DX = 0.0 ! ! R16 R(6,17) 2.171 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R19 R(15,23) 1.2205 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4097 -DE/DX = 0.0 ! ! R25 R(18,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5194 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.1565 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.025 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.315 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.2449 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.2847 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5185 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.0245 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.1565 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.246 -DE/DX = 0.0 ! ! A11 A(3,2,13) 107.3142 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.2859 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.6933 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.8544 -DE/DX = 0.0 ! ! A15 A(2,3,16) 99.8046 -DE/DX = 0.0 ! ! A16 A(4,3,9) 120.4809 -DE/DX = 0.0 ! ! A17 A(4,3,16) 92.7388 -DE/DX = 0.0 ! ! A18 A(9,3,16) 97.5592 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.117 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.7686 -DE/DX = 0.0 ! ! A21 A(5,4,10) 120.394 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.1188 -DE/DX = 0.0 ! ! A23 A(4,5,11) 120.3926 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.7684 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.7017 -DE/DX = 0.0 ! ! A26 A(1,6,12) 115.8586 -DE/DX = 0.0 ! ! A27 A(1,6,17) 99.784 -DE/DX = 0.0 ! ! A28 A(5,6,12) 120.4846 -DE/DX = 0.0 ! ! A29 A(5,6,17) 92.7213 -DE/DX = 0.0 ! ! A30 A(12,6,17) 97.5562 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.0505 -DE/DX = 0.0 ! ! A32 A(16,15,23) 134.848 -DE/DX = 0.0 ! ! A33 A(19,15,23) 116.1014 -DE/DX = 0.0 ! ! A34 A(3,16,15) 99.5935 -DE/DX = 0.0 ! ! A35 A(3,16,17) 107.4446 -DE/DX = 0.0 ! ! A36 A(3,16,20) 89.6203 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9848 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.4076 -DE/DX = 0.0 ! ! A39 A(17,16,20) 125.9815 -DE/DX = 0.0 ! ! A40 A(6,17,16) 107.4334 -DE/DX = 0.0 ! ! A41 A(6,17,18) 99.5895 -DE/DX = 0.0 ! ! A42 A(6,17,21) 89.6011 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9886 -DE/DX = 0.0 ! ! A44 A(16,17,21) 125.9887 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.4149 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.0504 -DE/DX = 0.0 ! ! A47 A(17,18,22) 134.8511 -DE/DX = 0.0 ! ! A48 A(19,18,22) 116.0984 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9171 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.02 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 124.0962 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -119.6354 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 119.6769 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -116.2468 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 0.0216 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -124.0558 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 0.0205 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 116.2889 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 32.8526 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -169.4035 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -65.9965 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -87.8478 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 69.8961 -DE/DX = 0.0 ! ! D15 D(7,1,6,17) 173.3031 -DE/DX = 0.0 ! ! D16 D(14,1,6,5) 156.8088 -DE/DX = 0.0 ! ! D17 D(14,1,6,12) -45.4473 -DE/DX = 0.0 ! ! D18 D(14,1,6,17) 57.9597 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -32.885 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 169.4153 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 65.995 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -156.8409 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) 45.4594 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) -57.9609 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) 87.8142 -DE/DX = 0.0 ! ! D26 D(13,2,3,9) -69.8855 -DE/DX = 0.0 ! ! D27 D(13,2,3,16) -173.3058 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 34.3563 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) -155.3306 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -168.987 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) 1.3261 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) -68.5602 -DE/DX = 0.0 ! ! D33 D(16,3,4,10) 101.7528 -DE/DX = 0.0 ! ! D34 D(2,3,16,15) 49.9217 -DE/DX = 0.0 ! ! D35 D(2,3,16,17) -61.4032 -DE/DX = 0.0 ! ! D36 D(2,3,16,20) 170.7334 -DE/DX = 0.0 ! ! D37 D(4,3,16,15) 170.6883 -DE/DX = 0.0 ! ! D38 D(4,3,16,17) 59.3633 -DE/DX = 0.0 ! ! D39 D(4,3,16,20) -68.5 -DE/DX = 0.0 ! ! D40 D(9,3,16,15) -68.0713 -DE/DX = 0.0 ! ! D41 D(9,3,16,17) -179.3962 -DE/DX = 0.0 ! ! D42 D(9,3,16,20) 52.7405 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -0.0047 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 170.3474 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) -170.3555 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) -0.0034 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -34.3403 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 168.9566 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 68.5434 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 155.3454 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -1.3577 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) -101.7709 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 61.3967 -DE/DX = 0.0 ! ! D54 D(1,6,17,18) -49.9273 -DE/DX = 0.0 ! ! D55 D(1,6,17,21) -170.7424 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -59.3711 -DE/DX = 0.0 ! ! D57 D(5,6,17,18) -170.6951 -DE/DX = 0.0 ! ! D58 D(5,6,17,21) 68.4898 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) 179.3883 -DE/DX = 0.0 ! ! D60 D(12,6,17,18) 68.0642 -DE/DX = 0.0 ! ! D61 D(12,6,17,21) -52.7508 -DE/DX = 0.0 ! ! D62 D(19,15,16,3) -111.1144 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) 0.5721 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) 153.6414 -DE/DX = 0.0 ! ! D65 D(23,15,16,3) 69.0558 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -179.2577 -DE/DX = 0.0 ! ! D67 D(23,15,16,20) -26.1884 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) -0.9263 -DE/DX = 0.0 ! ! D69 D(23,15,19,18) 178.9393 -DE/DX = 0.0 ! ! D70 D(3,16,17,6) 0.0041 -DE/DX = 0.0 ! ! D71 D(3,16,17,18) 106.1756 -DE/DX = 0.0 ! ! D72 D(3,16,17,21) -102.6485 -DE/DX = 0.0 ! ! D73 D(15,16,17,6) -106.1749 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) -0.0034 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) 151.1726 -DE/DX = 0.0 ! ! D76 D(20,16,17,6) 102.6877 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) -151.1408 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) 0.0352 -DE/DX = 0.0 ! ! D79 D(6,17,18,19) 111.1075 -DE/DX = 0.0 ! ! D80 D(6,17,18,22) -69.0607 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) -0.5664 -DE/DX = 0.0 ! ! D82 D(16,17,18,22) 179.2654 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) -153.6717 -DE/DX = 0.0 ! ! D84 D(21,17,18,22) 26.1601 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) 0.9242 -DE/DX = 0.0 ! ! D86 D(22,18,19,15) -178.943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967566 0.757770 1.438969 2 6 0 -0.961911 -0.764298 1.438867 3 6 0 -1.364348 -1.360200 0.134111 4 6 0 -2.302783 -0.706567 -0.663626 5 6 0 -2.308141 0.690211 -0.663458 6 6 0 -1.374863 1.350846 0.134472 7 1 0 -1.695699 1.124568 2.215845 8 1 0 0.050261 -1.145448 1.744877 9 1 0 -1.201590 -2.445459 0.030723 10 1 0 -2.909048 -1.265087 -1.391202 11 1 0 -2.918641 1.244217 -1.390947 12 1 0 -1.220049 2.437249 0.031042 13 1 0 -1.687588 -1.136599 2.215417 14 1 0 0.041858 1.146400 1.744670 15 6 0 1.430481 -1.134244 -0.238299 16 6 0 0.295823 -0.703726 -1.099725 17 6 0 0.290693 0.706345 -1.099884 18 6 0 1.422063 1.145376 -0.238546 19 8 0 2.078419 0.008008 0.274004 20 1 0 -0.059969 -1.347040 -1.908004 21 1 0 -0.070225 1.346964 -1.907995 22 8 0 1.878946 2.226054 0.097750 23 8 0 1.895314 -2.211483 0.098127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522079 0.000000 3 C 2.519105 1.489779 0.000000 4 C 2.889290 2.494343 1.394375 0.000000 5 C 2.494375 2.889239 2.393961 1.396788 0.000000 6 C 1.489746 2.519089 2.711066 2.393939 1.394323 7 H 1.126168 2.170243 3.258447 3.465972 2.975590 8 H 2.179861 1.124016 2.154485 3.395633 3.838201 9 H 3.506936 2.206041 1.102254 2.172209 3.396876 10 H 3.983863 3.471515 2.172952 1.099485 2.171149 11 H 3.471563 3.983814 3.394793 2.171137 1.099488 12 H 2.206050 3.506923 3.801587 3.396830 2.172191 13 H 2.170239 1.126164 2.118093 2.975279 3.465580 14 H 1.124021 2.179871 3.294596 3.838062 3.395539 15 C 3.484764 2.945045 2.828572 3.781676 4.181709 16 C 3.190155 2.833728 2.170134 2.634947 2.985635 17 C 2.834014 3.190151 2.921047 2.985424 2.635273 18 C 2.945271 3.484810 3.765750 4.181491 3.781818 19 O 3.346238 3.346187 3.707318 4.537036 4.537195 20 H 4.056622 3.514916 2.423183 2.643652 3.279263 21 H 3.514902 4.056355 3.629558 3.278683 2.643571 22 O 3.472370 4.337196 4.835442 5.163992 4.524372 23 O 4.337096 3.472126 3.369180 4.524274 5.164191 6 7 8 9 10 6 C 0.000000 7 H 2.118077 0.000000 8 H 3.294825 2.902268 0.000000 9 H 3.801672 4.214735 2.489073 0.000000 10 H 3.394776 4.493712 4.313562 2.516060 0.000000 11 H 2.172907 3.810361 4.935411 4.310814 2.509322 12 H 1.102242 2.592824 4.169729 4.882742 4.310775 13 H 3.258145 2.261181 1.800447 2.592720 3.810009 14 H 2.154445 1.800441 2.291864 4.169560 4.935261 15 C 3.766243 4.571439 2.416221 2.952873 4.491972 16 C 2.921591 4.278062 2.889149 2.560038 3.266693 17 C 2.170966 3.887765 3.402883 3.665931 3.769582 18 C 2.829162 3.967986 3.326212 4.455352 5.088955 19 O 3.707808 4.388783 2.758143 4.103309 5.410037 20 H 3.630322 5.078443 3.660100 2.503695 2.896731 21 H 2.423585 4.438207 4.423812 4.406937 3.892146 22 O 3.369660 4.298567 4.174223 5.596179 6.109821 23 O 4.835862 5.339413 2.693035 3.106462 5.118169 11 12 13 14 15 11 H 0.000000 12 H 2.516066 0.000000 13 H 4.493289 4.214555 0.000000 14 H 4.313493 2.489020 2.902529 0.000000 15 C 5.089257 4.455718 3.967756 3.325926 0.000000 16 C 3.769890 3.666363 3.887347 3.402653 1.488237 17 C 3.267086 2.560735 4.277997 2.889127 2.330068 18 C 4.492161 2.953366 4.571573 2.416219 2.279636 19 O 5.410257 4.103673 4.388852 2.757966 1.409616 20 H 3.892809 4.407553 4.438021 4.423759 2.248253 21 H 2.896786 2.504132 5.078039 3.659884 3.346102 22 O 5.118306 3.106899 5.339673 2.693119 3.406707 23 O 6.110103 5.596489 4.298312 4.173941 1.220530 16 17 18 19 20 16 C 0.000000 17 C 1.410080 0.000000 18 C 2.330069 1.488170 0.000000 19 O 2.360369 2.360340 1.409651 0.000000 20 H 1.092592 2.234371 3.345990 3.342158 0.000000 21 H 2.234417 1.092565 2.248249 3.342244 2.694024 22 O 3.538902 2.503276 1.220533 2.233961 4.533149 23 O 2.503308 3.538892 3.406730 2.233965 2.931715 21 22 23 21 H 0.000000 22 O 2.931736 0.000000 23 O 4.533256 4.437566 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965976 0.760939 1.438961 2 6 0 -0.965800 -0.761140 1.438859 3 6 0 -1.370380 -1.355590 0.134103 4 6 0 -2.306455 -0.698582 -0.663634 5 6 0 -2.306785 0.698206 -0.663466 6 6 0 -1.371135 1.355477 0.134464 7 1 0 -1.692784 1.130355 2.215837 8 1 0 0.044994 -1.145931 1.744869 9 1 0 -1.211530 -2.441427 0.030715 10 1 0 -2.914727 -1.254916 -1.391209 11 1 0 -2.915287 1.254406 -1.390955 12 1 0 -1.212412 2.441315 0.031034 13 1 0 -1.692813 -1.130826 2.215409 14 1 0 0.044841 1.145933 1.744662 15 6 0 1.425245 -1.139696 -0.238307 16 6 0 0.292144 -0.705095 -1.099733 17 6 0 0.292090 0.704985 -1.099892 18 6 0 1.425033 1.139940 -0.238554 19 8 0 2.077290 0.000217 0.273996 20 1 0 -0.065962 -1.347125 -1.908012 21 1 0 -0.066520 1.346899 -1.908003 22 8 0 1.885803 2.218966 0.097742 23 8 0 1.886197 -2.218600 0.098119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200709 0.8808218 0.6753907 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44458 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86946 Alpha occ. eigenvalues -- -0.83227 -0.81030 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54277 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48018 -0.46964 -0.45537 -0.45531 -0.44545 Alpha occ. eigenvalues -- -0.43246 -0.42544 -0.36670 -0.34273 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10605 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151508 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151494 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080837 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148911 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149020 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080707 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.897094 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892518 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861894 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859928 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859927 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861883 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.897109 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892512 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677311 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.204991 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205327 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677281 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264534 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829379 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829348 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263249 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263236 Mulliken charges: 1 1 C -0.151508 2 C -0.151494 3 C -0.080837 4 C -0.148911 5 C -0.149020 6 C -0.080707 7 H 0.102906 8 H 0.107482 9 H 0.138106 10 H 0.140072 11 H 0.140073 12 H 0.138117 13 H 0.102891 14 H 0.107488 15 C 0.322689 16 C -0.204991 17 C -0.205327 18 C 0.322719 19 O -0.264534 20 H 0.170621 21 H 0.170652 22 O -0.263249 23 O -0.263236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058885 2 C 0.058879 3 C 0.057269 4 C -0.008839 5 C -0.008947 6 C 0.057410 15 C 0.322689 16 C -0.034370 17 C -0.034675 18 C 0.322719 19 O -0.264534 22 O -0.263249 23 O -0.263236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2714 Y= -0.0009 Z= -1.7788 Tot= 5.5634 N-N= 4.705568864595D+02 E-N=-8.432652589307D+02 KE=-4.715040174449D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RAM1|ZDO|C10H10O3|LT611|02-Dec-2013 |0||# opt=(calcfc,ts,modredundant,noeigen) freq am1 geom=connectivity| |Title Card Required||0,1|C,-0.9675658201,0.7577701292,1.4389688182|C, -0.9619111484,-0.7642980696,1.4388669236|C,-1.3643484332,-1.3602003634 ,0.1341112815|C,-2.3027829555,-0.7065671224,-0.6636262713|C,-2.3081409 92,0.690210921,-0.6634579474|C,-1.3748631676,1.3508455454,0.1344718616 |H,-1.6956990457,1.1245677421,2.2158446339|H,0.0502614953,-1.145448488 1,1.7448774397|H,-1.2015904847,-2.445458679,0.0307232926|H,-2.90904761 05,-1.2650865293,-1.391201509|H,-2.9186409062,1.2442172036,-1.39094735 02|H,-1.2200493666,2.437248742,0.0310415471|H,-1.6875883379,-1.1365988 312,2.2154173437|H,0.0418579703,1.1464002956,1.7446699804|C,1.43048142 91,-1.1342442445,-0.2382993474|C,0.2958230441,-0.7037255352,-1.0997247 538|C,0.29069296,0.7063450496,-1.0998840628|C,1.4220633219,1.145375832 2,-0.2385461799|O,2.0784186486,0.0080079848,0.2740037531|H,-0.05996937 35,-1.3470401508,-1.9080041743|H,-0.070225063,1.3469644837,-1.90799490 14|O,1.8789455748,2.2260537594,0.0977499878|O,1.8953138609,-2.21148251 51,0.0981265244||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD =2.214e-009|RMSF=1.433e-005|Dipole=-2.0739164,-0.0078195,-0.6998344|PG =C01 [X(C10H10O3)]||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 16:42:53 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=2,71=2,116=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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\exo_derivative.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9675658201,0.7577701292,1.4389688182 C,0,-0.9619111484,-0.7642980696,1.4388669236 C,0,-1.3643484332,-1.3602003634,0.1341112815 C,0,-2.3027829555,-0.7065671224,-0.6636262713 C,0,-2.308140992,0.690210921,-0.6634579474 C,0,-1.3748631676,1.3508455454,0.1344718616 H,0,-1.6956990457,1.1245677421,2.2158446339 H,0,0.0502614953,-1.1454484881,1.7448774397 H,0,-1.2015904847,-2.445458679,0.0307232926 H,0,-2.9090476105,-1.2650865293,-1.391201509 H,0,-2.9186409062,1.2442172036,-1.3909473502 H,0,-1.2200493666,2.437248742,0.0310415471 H,0,-1.6875883379,-1.1365988312,2.2154173437 H,0,0.0418579703,1.1464002956,1.7446699804 C,0,1.4304814291,-1.1342442445,-0.2382993474 C,0,0.2958230441,-0.7037255352,-1.0997247538 C,0,0.29069296,0.7063450496,-1.0998840628 C,0,1.4220633219,1.1453758322,-0.2385461799 O,0,2.0784186486,0.0080079848,0.2740037531 H,0,-0.0599693735,-1.3470401508,-1.9080041743 H,0,-0.070225063,1.3469644837,-1.9079949014 O,0,1.8789455748,2.2260537594,0.0977499878 O,0,1.8953138609,-2.2114825151,0.0981265244 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4897 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1262 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.124 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4898 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.124 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1262 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.1701 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3968 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0995 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3943 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1022 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.171 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4097 calculate D2E/DX2 analytically ! ! R25 R(18,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5194 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.1565 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.025 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.315 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 110.2449 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 106.2847 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5185 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.0245 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.1565 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.246 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 107.3142 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 106.2859 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.6933 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.8544 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 99.8046 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 120.4809 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 92.7388 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 97.5592 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.117 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.7686 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 120.394 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.1188 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 120.3926 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.7684 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.7017 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 115.8586 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 99.784 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 120.4846 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 92.7213 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 97.5562 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.0505 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 134.848 calculate D2E/DX2 analytically ! ! A33 A(19,15,23) 116.1014 calculate D2E/DX2 analytically ! ! A34 A(3,16,15) 99.5935 calculate D2E/DX2 analytically ! ! A35 A(3,16,17) 107.4446 calculate D2E/DX2 analytically ! ! A36 A(3,16,20) 89.6203 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 106.9848 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 120.4076 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 125.9815 calculate D2E/DX2 analytically ! ! A40 A(6,17,16) 107.4334 calculate D2E/DX2 analytically ! ! A41 A(6,17,18) 99.5895 calculate D2E/DX2 analytically ! ! A42 A(6,17,21) 89.6011 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 106.9886 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 125.9887 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 120.4149 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 109.0504 calculate D2E/DX2 analytically ! ! A47 A(17,18,22) 134.8511 calculate D2E/DX2 analytically ! ! A48 A(19,18,22) 116.0984 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 107.9171 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.02 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 124.0962 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -119.6354 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 119.6769 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -116.2468 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 0.0216 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -124.0558 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) 0.0205 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) 116.2889 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 32.8526 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -169.4035 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) -65.9965 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -87.8478 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 69.8961 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,17) 173.3031 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,5) 156.8088 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,12) -45.4473 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,17) 57.9597 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -32.885 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 169.4153 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 65.995 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -156.8409 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,9) 45.4594 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,16) -57.9609 calculate D2E/DX2 analytically ! ! D25 D(13,2,3,4) 87.8142 calculate D2E/DX2 analytically ! ! D26 D(13,2,3,9) -69.8855 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,16) -173.3058 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 34.3563 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) -155.3306 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) -168.987 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,10) 1.3261 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) -68.5602 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,10) 101.7528 calculate D2E/DX2 analytically ! ! D34 D(2,3,16,15) 49.9217 calculate D2E/DX2 analytically ! ! D35 D(2,3,16,17) -61.4032 calculate D2E/DX2 analytically ! ! D36 D(2,3,16,20) 170.7334 calculate D2E/DX2 analytically ! ! D37 D(4,3,16,15) 170.6883 calculate D2E/DX2 analytically ! ! D38 D(4,3,16,17) 59.3633 calculate D2E/DX2 analytically ! ! D39 D(4,3,16,20) -68.5 calculate D2E/DX2 analytically ! ! D40 D(9,3,16,15) -68.0713 calculate D2E/DX2 analytically ! ! D41 D(9,3,16,17) -179.3962 calculate D2E/DX2 analytically ! ! D42 D(9,3,16,20) 52.7405 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -0.0047 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) 170.3474 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) -170.3555 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) -0.0034 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -34.3403 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 168.9566 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 68.5434 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 155.3454 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) -1.3577 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) -101.7709 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 61.3967 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,18) -49.9273 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,21) -170.7424 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -59.3711 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,18) -170.6951 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,21) 68.4898 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) 179.3883 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,18) 68.0642 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,21) -52.7508 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,3) -111.1144 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) 0.5721 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) 153.6414 calculate D2E/DX2 analytically ! ! D65 D(23,15,16,3) 69.0558 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,17) -179.2577 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,20) -26.1884 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) -0.9263 calculate D2E/DX2 analytically ! ! D69 D(23,15,19,18) 178.9393 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,6) 0.0041 calculate D2E/DX2 analytically ! ! D71 D(3,16,17,18) 106.1756 calculate D2E/DX2 analytically ! ! D72 D(3,16,17,21) -102.6485 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,6) -106.1749 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) -0.0034 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) 151.1726 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,6) 102.6877 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) -151.1408 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) 0.0352 calculate D2E/DX2 analytically ! ! D79 D(6,17,18,19) 111.1075 calculate D2E/DX2 analytically ! ! D80 D(6,17,18,22) -69.0607 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) -0.5664 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,22) 179.2654 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) -153.6717 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,22) 26.1601 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) 0.9242 calculate D2E/DX2 analytically ! ! D86 D(22,18,19,15) -178.943 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967566 0.757770 1.438969 2 6 0 -0.961911 -0.764298 1.438867 3 6 0 -1.364348 -1.360200 0.134111 4 6 0 -2.302783 -0.706567 -0.663626 5 6 0 -2.308141 0.690211 -0.663458 6 6 0 -1.374863 1.350846 0.134472 7 1 0 -1.695699 1.124568 2.215845 8 1 0 0.050261 -1.145448 1.744877 9 1 0 -1.201590 -2.445459 0.030723 10 1 0 -2.909048 -1.265087 -1.391202 11 1 0 -2.918641 1.244217 -1.390947 12 1 0 -1.220049 2.437249 0.031042 13 1 0 -1.687588 -1.136599 2.215417 14 1 0 0.041858 1.146400 1.744670 15 6 0 1.430481 -1.134244 -0.238299 16 6 0 0.295823 -0.703726 -1.099725 17 6 0 0.290693 0.706345 -1.099884 18 6 0 1.422063 1.145376 -0.238546 19 8 0 2.078419 0.008008 0.274004 20 1 0 -0.059969 -1.347040 -1.908004 21 1 0 -0.070225 1.346964 -1.907995 22 8 0 1.878946 2.226054 0.097750 23 8 0 1.895314 -2.211483 0.098127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522079 0.000000 3 C 2.519105 1.489779 0.000000 4 C 2.889290 2.494343 1.394375 0.000000 5 C 2.494375 2.889239 2.393961 1.396788 0.000000 6 C 1.489746 2.519089 2.711066 2.393939 1.394323 7 H 1.126168 2.170243 3.258447 3.465972 2.975590 8 H 2.179861 1.124016 2.154485 3.395633 3.838201 9 H 3.506936 2.206041 1.102254 2.172209 3.396876 10 H 3.983863 3.471515 2.172952 1.099485 2.171149 11 H 3.471563 3.983814 3.394793 2.171137 1.099488 12 H 2.206050 3.506923 3.801587 3.396830 2.172191 13 H 2.170239 1.126164 2.118093 2.975279 3.465580 14 H 1.124021 2.179871 3.294596 3.838062 3.395539 15 C 3.484764 2.945045 2.828572 3.781676 4.181709 16 C 3.190155 2.833728 2.170134 2.634947 2.985635 17 C 2.834014 3.190151 2.921047 2.985424 2.635273 18 C 2.945271 3.484810 3.765750 4.181491 3.781818 19 O 3.346238 3.346187 3.707318 4.537036 4.537195 20 H 4.056622 3.514916 2.423183 2.643652 3.279263 21 H 3.514902 4.056355 3.629558 3.278683 2.643571 22 O 3.472370 4.337196 4.835442 5.163992 4.524372 23 O 4.337096 3.472126 3.369180 4.524274 5.164191 6 7 8 9 10 6 C 0.000000 7 H 2.118077 0.000000 8 H 3.294825 2.902268 0.000000 9 H 3.801672 4.214735 2.489073 0.000000 10 H 3.394776 4.493712 4.313562 2.516060 0.000000 11 H 2.172907 3.810361 4.935411 4.310814 2.509322 12 H 1.102242 2.592824 4.169729 4.882742 4.310775 13 H 3.258145 2.261181 1.800447 2.592720 3.810009 14 H 2.154445 1.800441 2.291864 4.169560 4.935261 15 C 3.766243 4.571439 2.416221 2.952873 4.491972 16 C 2.921591 4.278062 2.889149 2.560038 3.266693 17 C 2.170966 3.887765 3.402883 3.665931 3.769582 18 C 2.829162 3.967986 3.326212 4.455352 5.088955 19 O 3.707808 4.388783 2.758143 4.103309 5.410037 20 H 3.630322 5.078443 3.660100 2.503695 2.896731 21 H 2.423585 4.438207 4.423812 4.406937 3.892146 22 O 3.369660 4.298567 4.174223 5.596179 6.109821 23 O 4.835862 5.339413 2.693035 3.106462 5.118169 11 12 13 14 15 11 H 0.000000 12 H 2.516066 0.000000 13 H 4.493289 4.214555 0.000000 14 H 4.313493 2.489020 2.902529 0.000000 15 C 5.089257 4.455718 3.967756 3.325926 0.000000 16 C 3.769890 3.666363 3.887347 3.402653 1.488237 17 C 3.267086 2.560735 4.277997 2.889127 2.330068 18 C 4.492161 2.953366 4.571573 2.416219 2.279636 19 O 5.410257 4.103673 4.388852 2.757966 1.409616 20 H 3.892809 4.407553 4.438021 4.423759 2.248253 21 H 2.896786 2.504132 5.078039 3.659884 3.346102 22 O 5.118306 3.106899 5.339673 2.693119 3.406707 23 O 6.110103 5.596489 4.298312 4.173941 1.220530 16 17 18 19 20 16 C 0.000000 17 C 1.410080 0.000000 18 C 2.330069 1.488170 0.000000 19 O 2.360369 2.360340 1.409651 0.000000 20 H 1.092592 2.234371 3.345990 3.342158 0.000000 21 H 2.234417 1.092565 2.248249 3.342244 2.694024 22 O 3.538902 2.503276 1.220533 2.233961 4.533149 23 O 2.503308 3.538892 3.406730 2.233965 2.931715 21 22 23 21 H 0.000000 22 O 2.931736 0.000000 23 O 4.533256 4.437566 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965976 0.760939 1.438961 2 6 0 -0.965800 -0.761140 1.438859 3 6 0 -1.370380 -1.355590 0.134103 4 6 0 -2.306455 -0.698582 -0.663634 5 6 0 -2.306785 0.698206 -0.663466 6 6 0 -1.371135 1.355477 0.134464 7 1 0 -1.692784 1.130355 2.215837 8 1 0 0.044994 -1.145931 1.744869 9 1 0 -1.211530 -2.441427 0.030715 10 1 0 -2.914727 -1.254916 -1.391209 11 1 0 -2.915287 1.254406 -1.390955 12 1 0 -1.212412 2.441315 0.031034 13 1 0 -1.692813 -1.130826 2.215409 14 1 0 0.044841 1.145933 1.744662 15 6 0 1.425245 -1.139696 -0.238307 16 6 0 0.292144 -0.705095 -1.099733 17 6 0 0.292090 0.704985 -1.099892 18 6 0 1.425033 1.139940 -0.238554 19 8 0 2.077290 0.000217 0.273996 20 1 0 -0.065962 -1.347125 -1.908012 21 1 0 -0.066520 1.346899 -1.908003 22 8 0 1.885803 2.218966 0.097742 23 8 0 1.886197 -2.218600 0.098119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200709 0.8808218 0.6753907 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5568864595 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\exo_derivative.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=915788. 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(RAM1) = -0.504198440832E-01 A.U. after 2 cycles NFock= 1 Conv=0.26D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.28D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.72D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44458 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86946 Alpha occ. eigenvalues -- -0.83227 -0.81030 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54277 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48018 -0.46964 -0.45537 -0.45531 -0.44545 Alpha occ. eigenvalues -- -0.43246 -0.42544 -0.36670 -0.34273 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10605 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14741 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17568 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151508 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151494 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080837 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148911 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149020 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080707 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.897094 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892518 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861894 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859928 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859927 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861883 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.897109 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892512 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677311 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.204991 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205327 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677281 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264534 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829379 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829348 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263249 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263236 Mulliken charges: 1 1 C -0.151508 2 C -0.151494 3 C -0.080837 4 C -0.148911 5 C -0.149020 6 C -0.080707 7 H 0.102906 8 H 0.107482 9 H 0.138106 10 H 0.140072 11 H 0.140073 12 H 0.138117 13 H 0.102891 14 H 0.107488 15 C 0.322689 16 C -0.204991 17 C -0.205327 18 C 0.322719 19 O -0.264534 20 H 0.170621 21 H 0.170652 22 O -0.263249 23 O -0.263236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058885 2 C 0.058879 3 C 0.057269 4 C -0.008839 5 C -0.008947 6 C 0.057410 15 C 0.322689 16 C -0.034370 17 C -0.034675 18 C 0.322719 19 O -0.264534 22 O -0.263249 23 O -0.263236 APT charges: 1 1 C -0.063228 2 C -0.063052 3 C -0.120123 4 C -0.156804 5 C -0.157344 6 C -0.119230 7 H 0.058157 8 H 0.057098 9 H 0.098430 10 H 0.140651 11 H 0.140646 12 H 0.098358 13 H 0.058116 14 H 0.057112 15 C 1.154784 16 C -0.135347 17 C -0.136502 18 C 1.155202 19 O -0.819576 20 H 0.094409 21 H 0.094506 22 O -0.718180 23 O -0.718103 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052041 2 C 0.052163 3 C -0.021693 4 C -0.016153 5 C -0.016698 6 C -0.020871 15 C 1.154784 16 C -0.040938 17 C -0.041996 18 C 1.155202 19 O -0.819576 22 O -0.718180 23 O -0.718103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2714 Y= -0.0009 Z= -1.7788 Tot= 5.5634 N-N= 4.705568864595D+02 E-N=-8.432652589288D+02 KE=-4.715040174492D+01 Exact polarizability: 112.799 0.004 122.743 7.083 0.005 70.263 Approx polarizability: 87.601 0.006 117.876 8.124 0.005 51.674 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 --- -811.8513 -2.1163 -1.6462 -0.0046 0.1283 0.8353 Low frequencies --- 2.7684 60.8375 123.8244 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3449039 16.5298420 8.9854519 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 -- -811.8513 60.8375 123.8244 Red. masses -- 7.0430 4.4892 7.1650 Frc consts -- 2.7350 0.0098 0.0647 IR Inten -- 97.0663 0.5529 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 2 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 3 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 4 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 5 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 6 6 0.32 -0.07 -0.16 -0.10 0.04 -0.12 0.15 0.06 -0.03 7 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 8 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 9 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 10 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 11 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 12 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 13 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 14 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 15 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 16 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 17 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 21 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 22 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 23 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.1854 167.4894 218.9663 Red. masses -- 8.3675 14.3992 4.4295 Frc consts -- 0.0955 0.2380 0.1251 IR Inten -- 4.1481 0.3666 0.2172 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 2 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 4 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 5 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 6 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 7 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 8 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 9 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 10 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 11 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 12 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 13 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 14 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 19 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 20 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 21 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 22 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 23 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 7 8 9 A A A Frequencies -- 234.7291 257.8263 359.4422 Red. masses -- 3.8321 1.9114 3.0036 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3487 0.1324 2.8121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 2 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 3 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 4 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 5 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 6 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 7 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 8 1 -0.15 0.01 0.26 -0.27 -0.11 0.28 -0.20 0.00 0.24 9 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 10 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 11 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 12 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 13 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 14 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 15 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 16 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 18 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 19 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 20 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 21 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 22 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 23 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6183 446.6631 500.8109 Red. masses -- 11.0302 7.0471 2.1236 Frc consts -- 0.9916 0.8284 0.3138 IR Inten -- 19.5861 0.0296 0.0485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 2 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 3 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 4 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 5 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 6 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 7 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 8 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 9 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 10 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 11 1 -0.15 0.00 0.14 0.14 -0.04 -0.18 0.42 -0.06 -0.40 12 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 13 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 14 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 15 6 0.13 0.01 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 16 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 17 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 18 6 0.13 -0.01 0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 19 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 20 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 21 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 22 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 23 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 13 14 15 A A A Frequencies -- 554.9045 581.9103 601.4972 Red. masses -- 6.2312 5.5740 5.5631 Frc consts -- 1.1305 1.1121 1.1859 IR Inten -- 17.4530 0.4713 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.05 0.05 0.21 0.21 0.05 -0.03 0.18 2 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 0.05 0.03 0.18 3 6 -0.01 -0.01 -0.03 -0.10 -0.07 -0.12 -0.03 0.31 0.04 4 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 -0.14 0.02 -0.16 5 6 0.05 -0.02 0.00 0.12 -0.18 0.16 -0.14 -0.02 -0.16 6 6 0.01 0.00 0.03 0.10 -0.07 0.12 -0.03 -0.31 0.04 7 1 0.05 0.05 0.07 -0.01 0.14 0.19 0.22 0.13 0.24 8 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 0.12 -0.02 -0.08 9 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 -0.03 0.30 0.06 10 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 0.03 -0.19 -0.13 11 1 0.15 0.00 -0.08 0.19 -0.03 0.21 0.03 0.19 -0.13 12 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 -0.03 -0.30 0.06 13 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 0.22 -0.13 0.24 14 1 0.03 0.02 0.04 0.02 0.19 0.32 0.12 0.02 -0.08 15 6 0.23 0.13 0.06 -0.07 -0.01 0.03 0.09 0.00 -0.09 16 6 0.19 -0.14 0.01 -0.06 0.01 0.02 0.04 -0.01 -0.04 17 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 0.04 0.01 -0.04 18 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 0.09 0.00 -0.09 19 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 0.07 20 1 0.35 -0.34 0.10 -0.04 0.03 0.00 0.03 0.00 -0.04 21 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 0.03 0.00 -0.04 22 8 0.18 -0.10 0.10 -0.02 0.02 0.00 -0.02 0.01 0.02 23 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 674.2384 698.0933 734.5911 Red. masses -- 6.7837 12.1754 6.0679 Frc consts -- 1.8170 3.4959 1.9292 IR Inten -- 9.2669 0.8732 4.8286 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 2 6 0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 3 6 0.02 0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 0.02 4 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 5 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 6 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 -0.02 7 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 8 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 0.12 0.04 -0.10 10 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 -0.03 0.00 0.03 11 1 0.07 0.06 -0.07 -0.02 0.01 0.01 0.03 0.00 -0.03 12 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 -0.12 0.04 0.10 13 1 -0.05 0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 14 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 -0.09 -0.06 0.30 16 6 0.05 0.03 -0.09 0.11 -0.03 0.05 0.23 0.20 -0.07 17 6 0.05 -0.03 -0.09 0.11 0.03 0.05 -0.23 0.20 0.07 18 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 0.09 -0.06 -0.30 19 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 -0.03 0.00 20 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 0.42 0.22 -0.16 21 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 -0.42 0.22 0.16 22 8 0.05 -0.05 -0.08 0.13 0.37 0.07 -0.09 -0.11 0.02 23 8 0.05 0.05 -0.08 0.13 -0.37 0.07 0.09 -0.11 -0.02 19 20 21 A A A Frequencies -- 771.5528 802.2796 819.7661 Red. masses -- 5.8260 1.1454 1.2141 Frc consts -- 2.0434 0.4344 0.4807 IR Inten -- 7.5658 72.1105 0.3899 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 2 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 3 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 4 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 5 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 6 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 7 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 8 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 9 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 10 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.02 -0.05 11 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.02 -0.05 12 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 13 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 14 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 15 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 16 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 17 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 18 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 -0.23 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 21 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 22 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5324 891.9573 971.0900 Red. masses -- 1.5086 1.1532 1.4861 Frc consts -- 0.6845 0.5406 0.8257 IR Inten -- 1.2863 13.6366 1.0237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.06 0.02 0.01 0.00 -0.02 0.02 0.07 2 6 0.03 0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 3 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 4 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 0.03 0.09 5 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 6 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 7 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 0.11 0.00 0.19 8 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 9 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 10 1 -0.05 0.01 0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 11 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 12 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 -0.17 -0.01 0.14 13 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 14 1 0.03 0.03 -0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 15 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 16 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 17 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 18 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.02 0.07 -0.02 0.38 0.09 -0.28 -0.40 -0.16 0.32 21 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.33 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.7583 984.8558 996.8402 Red. masses -- 1.3222 1.4600 2.0539 Frc consts -- 0.7432 0.8344 1.2025 IR Inten -- 0.0554 2.7250 0.1070 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 2 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 3 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 4 6 0.02 -0.01 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 5 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 6 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 7 1 -0.03 -0.15 0.06 0.03 0.00 0.04 0.08 -0.14 0.13 8 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 9 1 0.37 0.06 -0.27 -0.15 -0.03 0.07 -0.34 0.05 0.29 10 1 -0.21 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 11 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.01 -0.11 0.11 12 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 13 1 -0.03 0.15 0.07 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 14 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 15 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 17 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 18 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 19 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 21 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.28 -0.11 -0.22 22 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1478 1063.8491 1068.9880 Red. masses -- 1.6383 2.0734 2.1182 Frc consts -- 1.0828 1.3826 1.4261 IR Inten -- 0.0561 1.9158 19.0405 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 2 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 3 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 4 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 5 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 6 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 7 1 -0.21 -0.05 -0.24 0.04 0.18 0.08 0.03 0.03 0.02 8 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.13 9 1 -0.16 -0.03 0.17 -0.31 -0.08 -0.41 0.06 0.00 -0.06 10 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 11 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 12 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 13 1 0.21 -0.04 0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 14 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 15 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 16 6 0.00 0.00 -0.04 -0.01 -0.01 -0.04 -0.08 -0.03 -0.08 17 6 0.00 0.00 0.04 -0.01 0.01 -0.03 0.08 -0.03 0.08 18 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 19 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 20 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 21 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 22 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9755 1099.5663 1101.8287 Red. masses -- 1.1748 5.1131 1.6994 Frc consts -- 0.8314 3.6423 1.2155 IR Inten -- 3.1951 2.8751 9.3676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 2 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 3 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 4 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 6 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 7 1 -0.01 0.11 -0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 8 1 0.02 0.03 0.03 0.01 0.00 0.00 -0.07 -0.26 -0.12 9 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 10 1 0.01 0.00 -0.01 0.02 0.02 -0.01 0.15 -0.36 0.20 11 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 12 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 13 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 14 1 0.02 -0.03 0.03 0.01 0.00 0.01 0.07 -0.26 0.12 15 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 16 6 0.05 0.03 0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 17 6 0.05 -0.03 0.03 0.23 -0.01 0.20 0.03 -0.02 -0.01 18 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 19 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 20 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 21 1 -0.32 -0.56 -0.22 0.36 0.23 0.33 -0.11 0.09 0.14 22 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 -0.01 0.00 23 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6233 1167.5060 1182.3626 Red. masses -- 1.1603 1.1564 1.2251 Frc consts -- 0.9209 0.9287 1.0090 IR Inten -- 1.3533 3.2320 0.6761 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 2 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 3 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 4 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 5 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 6 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 7 1 -0.09 0.39 -0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 8 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 9 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 10 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 11 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 12 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.05 0.38 13 1 -0.09 -0.38 -0.29 0.02 0.51 0.17 0.05 0.10 0.12 14 1 0.09 -0.35 0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 15 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 20 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 21 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.7073 1203.0837 1208.2634 Red. masses -- 1.4802 1.5009 2.0226 Frc consts -- 1.2531 1.2799 1.7397 IR Inten -- 92.4187 0.8583 162.2507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 2 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 3 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 4 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 5 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 6 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 7 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 8 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 9 1 0.31 -0.01 0.47 -0.11 0.10 -0.21 0.25 -0.01 0.42 10 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 11 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 12 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 13 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 14 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 15 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 16 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 0.02 17 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 18 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 19 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 20 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 21 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 22 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7696 1303.9717 1335.8953 Red. masses -- 1.1072 2.6341 1.3207 Frc consts -- 1.0075 2.6389 1.3887 IR Inten -- 3.2028 0.0521 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 2 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 3 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 4 6 0.02 -0.01 0.02 0.00 0.01 0.00 0.03 -0.06 0.02 5 6 0.02 0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 6 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 7 1 -0.07 0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 0.12 8 1 -0.06 -0.40 -0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 9 1 0.12 0.01 0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 10 1 0.03 -0.04 0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 11 1 0.03 0.04 0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 12 1 0.12 -0.01 0.23 -0.03 0.00 0.00 0.20 0.02 0.31 13 1 -0.07 -0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 14 1 -0.06 0.40 -0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 15 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 16 6 -0.01 0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 17 6 -0.01 -0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.05 0.00 -0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 21 1 0.05 0.00 -0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5247 1401.5395 1409.4349 Red. masses -- 8.1508 1.1166 3.5010 Frc consts -- 9.2989 1.2923 4.0977 IR Inten -- 220.4037 5.3831 1.5347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 2 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 3 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 4 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 5 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 6 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 7 1 0.10 0.08 0.05 0.35 0.25 0.19 0.07 -0.19 0.19 8 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 0.05 0.27 0.27 9 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 10 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 11 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 12 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 13 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 0.08 0.19 0.19 14 1 -0.06 0.04 0.13 -0.23 0.24 0.39 0.05 -0.27 0.27 15 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 21 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 22 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1950 1442.3965 1470.8024 Red. masses -- 1.1213 2.2877 6.0543 Frc consts -- 1.3231 2.8043 7.7166 IR Inten -- 3.2335 2.8759 95.7030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 0.01 0.06 2 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 -0.01 0.06 3 6 0.00 0.01 0.00 0.02 0.07 0.08 -0.02 0.06 -0.18 4 6 0.01 0.01 0.01 0.03 -0.05 0.02 0.07 -0.15 0.06 5 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 0.07 0.15 0.06 6 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 -0.02 -0.06 -0.18 7 1 0.35 0.25 0.19 -0.15 0.28 -0.23 0.04 -0.19 0.17 8 1 -0.23 -0.24 0.40 -0.02 0.33 0.32 0.02 0.11 0.08 9 1 0.00 0.01 -0.01 -0.05 0.07 -0.03 -0.13 0.01 0.11 10 1 0.01 0.00 0.01 -0.11 0.23 -0.07 -0.01 -0.06 0.06 11 1 0.01 0.00 0.01 0.11 0.23 0.07 -0.01 0.06 0.06 12 1 0.00 -0.01 -0.01 0.05 0.07 0.02 -0.13 -0.01 0.11 13 1 0.35 -0.25 0.19 0.15 0.28 0.23 0.04 0.19 0.17 14 1 -0.23 0.24 0.40 0.02 0.33 -0.32 0.02 -0.11 0.08 15 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 18 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 19 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.02 -0.01 0.01 0.02 0.00 -0.01 0.37 0.07 0.07 21 1 0.02 0.01 0.01 -0.02 0.00 0.01 0.37 -0.07 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1544.1211 1665.7066 1691.8313 Red. masses -- 4.5780 9.5867 8.3913 Frc consts -- 6.4312 15.6717 14.1513 IR Inten -- 1.9122 14.3401 17.1309 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 2 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 3 6 -0.17 0.01 -0.22 0.11 -0.12 0.17 0.26 -0.13 0.31 4 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 5 6 0.09 -0.24 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 6 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 7 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 8 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 9 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 10 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 11 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 12 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 13 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 14 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 16 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 17 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.01 0.01 18 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 21 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6537 2176.0356 2980.7290 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1410 35.9081 5.6898 IR Inten -- 632.3909 202.2487 0.0432 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 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 8 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 9 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 14 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 15 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 16 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 18 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 21 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 23 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4042 3071.9407 3073.1776 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0934 11.7062 4.7057 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 2 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.30 -0.14 -0.30 8 1 -0.38 0.16 -0.14 0.50 -0.18 0.13 0.50 -0.18 0.13 9 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.34 -0.19 0.39 -0.30 -0.13 0.29 -0.31 -0.14 0.31 14 1 -0.38 -0.16 -0.13 0.51 0.18 0.14 -0.49 -0.17 -0.13 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2096 3166.3796 3186.6681 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6599 4.7262 32.5110 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 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.03 0.04 6 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.11 0.71 0.07 0.10 -0.66 -0.07 -0.02 0.11 0.01 10 1 -0.06 -0.06 -0.07 0.08 0.07 0.09 0.39 0.35 0.46 11 1 0.06 -0.05 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 12 1 0.10 0.66 -0.07 0.11 0.70 -0.07 0.02 0.11 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 21 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8670 3224.4936 3230.5924 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2481 46.3658 82.8136 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 10 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 12 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.03 0.04 -0.02 0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 -0.02 0.24 0.42 0.53 0.23 0.41 0.51 21 1 -0.01 0.02 -0.02 -0.23 0.41 -0.51 0.24 -0.42 0.53 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.210062048.928892672.14387 X 1.00000 -0.00001 0.00255 Y 0.00001 1.00000 0.00004 Z -0.00255 -0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22007 0.88082 0.67539 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.3 (Joules/Mol) 116.27779 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.53 178.16 200.26 240.98 315.04 (Kelvin) 337.72 370.95 517.16 562.01 642.65 720.55 798.38 837.24 865.42 970.08 1004.40 1056.91 1110.09 1154.30 1179.46 1262.57 1283.33 1397.18 1405.34 1416.99 1434.23 1523.88 1530.64 1538.03 1576.86 1582.03 1585.28 1669.88 1679.78 1701.15 1724.67 1730.97 1738.42 1788.07 1876.12 1922.05 2002.09 2016.50 2027.86 2036.15 2075.28 2116.15 2221.64 2396.58 2434.16 3019.49 3130.83 4288.60 4321.22 4419.83 4421.61 4554.03 4555.71 4584.90 4599.57 4639.32 4648.10 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.307 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.397 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165227D-68 -68.781920 -158.376224 Total V=0 0.281964D+17 16.450194 37.877971 Vib (Bot) 0.173664D-82 -82.760291 -190.562612 Vib (Bot) 1 0.339400D+01 0.530712 1.222010 Vib (Bot) 2 0.164890D+01 0.217194 0.500107 Vib (Bot) 3 0.146122D+01 0.164715 0.379270 Vib (Bot) 4 0.120420D+01 0.080697 0.185812 Vib (Bot) 5 0.903743D+00 -0.043955 -0.101210 Vib (Bot) 6 0.837337D+00 -0.077100 -0.177528 Vib (Bot) 7 0.754146D+00 -0.122544 -0.282169 Vib (Bot) 8 0.510120D+00 -0.292327 -0.673109 Vib (Bot) 9 0.459404D+00 -0.337805 -0.777825 Vib (Bot) 10 0.384968D+00 -0.414576 -0.954596 Vib (Bot) 11 0.327938D+00 -0.484209 -1.114931 Vib (Bot) 12 0.281477D+00 -0.550557 -1.267705 Vib (Bot) 13 0.261364D+00 -0.582754 -1.341840 Vib (Bot) 14 0.247864D+00 -0.605786 -1.394873 Vib (V=0) 0.296363D+03 2.471823 5.691584 Vib (V=0) 1 0.393064D+01 0.594463 1.368801 Vib (V=0) 2 0.222304D+01 0.346947 0.798875 Vib (V=0) 3 0.204440D+01 0.310565 0.715102 Vib (V=0) 4 0.180387D+01 0.256206 0.589936 Vib (V=0) 5 0.153284D+01 0.185496 0.427120 Vib (V=0) 6 0.147526D+01 0.168869 0.388835 Vib (V=0) 7 0.140484D+01 0.147627 0.339924 Vib (V=0) 8 0.121430D+01 0.084326 0.194167 Vib (V=0) 9 0.117901D+01 0.071517 0.164674 Vib (V=0) 10 0.113103D+01 0.053474 0.123130 Vib (V=0) 11 0.109795D+01 0.040582 0.093444 Vib (V=0) 12 0.107379D+01 0.030917 0.071190 Vib (V=0) 13 0.106419D+01 0.027019 0.062215 Vib (V=0) 14 0.105807D+01 0.024512 0.056442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101872D+07 6.008055 13.834057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001738 0.000001126 -0.000000612 2 6 0.000002118 0.000000433 -0.000008793 3 6 -0.000066275 -0.000001179 0.000026603 4 6 0.000014446 -0.000024901 0.000023401 5 6 0.000009241 0.000019827 0.000011973 6 6 -0.000023160 -0.000008705 0.000003717 7 1 -0.000000728 -0.000000289 -0.000000496 8 1 0.000000246 -0.000001027 0.000000673 9 1 0.000005635 0.000003299 -0.000003801 10 1 0.000002809 -0.000000212 -0.000003551 11 1 0.000002345 0.000000189 -0.000003151 12 1 0.000001908 -0.000000077 -0.000001499 13 1 -0.000000831 -0.000000334 -0.000000044 14 1 -0.000000226 0.000000674 0.000001333 15 6 -0.000013772 0.000007253 -0.000006917 16 6 0.000047893 0.000033167 -0.000033639 17 6 0.000019573 -0.000028121 -0.000010845 18 6 -0.000008928 -0.000002920 0.000001410 19 8 0.000000714 0.000001891 -0.000001291 20 1 0.000001720 0.000003031 0.000003235 21 1 0.000001185 -0.000001052 -0.000000030 22 8 0.000001002 0.000001187 0.000000715 23 8 0.000001345 -0.000003260 0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066275 RMS 0.000014327 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049029 RMS 0.000005814 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 --- -0.06886 0.00192 0.00418 0.00811 0.00834 Eigenvalues --- 0.01158 0.01209 0.01267 0.01802 0.01814 Eigenvalues --- 0.02282 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03487 0.03513 0.03669 0.03787 0.03817 Eigenvalues --- 0.03882 0.04445 0.04966 0.04989 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11085 0.11591 0.12007 Eigenvalues --- 0.13307 0.14381 0.16820 0.17315 0.25814 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33622 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38078 0.38877 0.39482 0.40227 Eigenvalues --- 0.40625 0.43480 0.50258 0.53261 0.60945 Eigenvalues --- 0.67506 1.17545 1.18485 Eigenvectors required to have negative eigenvalues: R10 R16 R20 D77 D75 1 0.56858 0.56801 -0.14901 -0.13635 0.13629 R8 R13 R11 D28 D47 1 -0.13098 -0.13090 0.12989 -0.11403 0.11397 Angle between quadratic step and forces= 85.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015201 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R2 2.81521 0.00000 0.00000 0.00003 0.00003 2.81524 R3 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R4 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R5 2.81528 -0.00001 0.00000 -0.00003 -0.00003 2.81524 R6 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R7 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R8 2.63499 -0.00003 0.00000 0.00000 0.00000 2.63499 R9 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R10 4.10096 0.00005 0.00000 0.00049 0.00049 4.10145 R11 2.63955 0.00001 0.00000 -0.00005 -0.00005 2.63950 R12 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R13 2.63489 -0.00002 0.00000 0.00010 0.00010 2.63499 R14 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R15 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R16 4.10253 0.00002 0.00000 -0.00108 -0.00108 4.10145 R17 2.81236 -0.00001 0.00000 -0.00009 -0.00009 2.81227 R18 2.66379 0.00000 0.00000 0.00003 0.00003 2.66382 R19 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R20 2.66466 -0.00002 0.00000 0.00006 0.00006 2.66472 R21 2.06470 0.00000 0.00000 -0.00003 -0.00003 2.06467 R22 2.81223 -0.00001 0.00000 0.00004 0.00004 2.81227 R23 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R24 2.66385 0.00000 0.00000 -0.00003 -0.00003 2.66382 R25 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 A1 1.98129 0.00000 0.00000 -0.00003 -0.00003 1.98125 A2 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A3 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A4 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A5 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A6 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A7 1.98127 0.00000 0.00000 -0.00002 -0.00002 1.98125 A8 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A9 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A10 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A11 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A12 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A13 2.08904 0.00000 0.00000 0.00003 0.00003 2.08907 A14 2.02204 0.00000 0.00000 0.00005 0.00005 2.02209 A15 1.74192 0.00000 0.00000 -0.00008 -0.00008 1.74184 A16 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A17 1.61860 0.00000 0.00000 -0.00007 -0.00007 1.61852 A18 1.70273 0.00000 0.00000 -0.00009 -0.00009 1.70264 A19 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A20 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A21 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A22 2.06156 0.00000 0.00000 -0.00004 -0.00004 2.06152 A23 2.10125 0.00000 0.00000 0.00004 0.00004 2.10129 A24 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A25 2.08919 0.00000 0.00000 -0.00012 -0.00012 2.08907 A26 2.02211 0.00000 0.00000 -0.00002 -0.00002 2.02209 A27 1.74156 0.00000 0.00000 0.00028 0.00028 1.74184 A28 2.10285 0.00000 0.00000 -0.00004 -0.00004 2.10281 A29 1.61829 0.00000 0.00000 0.00023 0.00023 1.61852 A30 1.70268 0.00000 0.00000 -0.00004 -0.00004 1.70263 A31 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A32 2.35354 0.00000 0.00000 0.00003 0.00003 2.35357 A33 2.02635 0.00000 0.00000 -0.00004 -0.00004 2.02631 A34 1.73823 0.00000 0.00000 -0.00007 -0.00007 1.73816 A35 1.87526 0.00000 0.00000 -0.00010 -0.00010 1.87516 A36 1.56417 0.00000 0.00000 0.00006 0.00006 1.56423 A37 1.86724 0.00000 0.00000 0.00002 0.00002 1.86726 A38 2.10151 0.00000 0.00000 0.00004 0.00004 2.10155 A39 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A40 1.87507 0.00000 0.00000 0.00010 0.00010 1.87516 A41 1.73816 -0.00001 0.00000 -0.00001 -0.00001 1.73816 A42 1.56383 0.00000 0.00000 0.00039 0.00039 1.56423 A43 1.86730 0.00000 0.00000 -0.00004 -0.00004 1.86726 A44 2.19892 0.00000 0.00000 -0.00014 -0.00014 2.19878 A45 2.10164 0.00000 0.00000 -0.00008 -0.00008 2.10155 A46 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A47 2.35360 0.00000 0.00000 -0.00002 -0.00002 2.35357 A48 2.02630 0.00000 0.00000 0.00002 0.00002 2.02631 A49 1.88351 -0.00001 0.00000 0.00000 0.00000 1.88351 D1 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D2 2.16589 0.00000 0.00000 -0.00035 -0.00035 2.16554 D3 -2.08803 0.00000 0.00000 -0.00035 -0.00035 -2.08838 D4 2.08876 0.00000 0.00000 -0.00038 -0.00038 2.08838 D5 -2.02889 0.00000 0.00000 -0.00038 -0.00038 -2.02927 D6 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D7 -2.16518 0.00000 0.00000 -0.00036 -0.00036 -2.16554 D8 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D9 2.02962 0.00000 0.00000 -0.00036 -0.00036 2.02927 D10 0.57339 0.00000 0.00000 0.00046 0.00046 0.57385 D11 -2.95665 0.00000 0.00000 -0.00004 -0.00004 -2.95669 D12 -1.15186 0.00000 0.00000 0.00006 0.00006 -1.15180 D13 -1.53323 0.00000 0.00000 0.00049 0.00049 -1.53274 D14 1.21992 0.00000 0.00000 -0.00001 -0.00001 1.21991 D15 3.02471 0.00000 0.00000 0.00008 0.00008 3.02479 D16 2.73683 0.00000 0.00000 0.00047 0.00047 2.73730 D17 -0.79320 0.00000 0.00000 -0.00004 -0.00004 -0.79324 D18 1.01159 0.00000 0.00000 0.00006 0.00006 1.01165 D19 -0.57395 0.00000 0.00000 0.00010 0.00010 -0.57385 D20 2.95685 0.00000 0.00000 -0.00017 -0.00017 2.95669 D21 1.15183 0.00000 0.00000 -0.00003 -0.00003 1.15180 D22 -2.73739 0.00000 0.00000 0.00009 0.00009 -2.73730 D23 0.79342 0.00000 0.00000 -0.00018 -0.00018 0.79324 D24 -1.01161 0.00000 0.00000 -0.00004 -0.00004 -1.01165 D25 1.53265 0.00000 0.00000 0.00010 0.00010 1.53274 D26 -1.21973 0.00000 0.00000 -0.00017 -0.00017 -1.21990 D27 -3.02476 0.00000 0.00000 -0.00003 -0.00003 -3.02479 D28 0.59963 0.00000 0.00000 0.00005 0.00005 0.59968 D29 -2.71103 0.00000 0.00000 -0.00001 -0.00001 -2.71104 D30 -2.94938 0.00000 0.00000 0.00034 0.00034 -2.94904 D31 0.02314 0.00000 0.00000 0.00028 0.00028 0.02342 D32 -1.19660 0.00000 0.00000 0.00018 0.00018 -1.19642 D33 1.77592 0.00000 0.00000 0.00012 0.00012 1.77605 D34 0.87130 0.00000 0.00000 0.00004 0.00004 0.87134 D35 -1.07169 0.00000 0.00000 0.00007 0.00007 -1.07162 D36 2.97986 0.00000 0.00000 0.00009 0.00009 2.97995 D37 2.97907 0.00000 0.00000 0.00003 0.00003 2.97911 D38 1.03609 0.00000 0.00000 0.00007 0.00007 1.03615 D39 -1.19555 0.00000 0.00000 0.00008 0.00008 -1.19547 D40 -1.18807 0.00000 0.00000 0.00003 0.00003 -1.18804 D41 -3.13105 0.00000 0.00000 0.00007 0.00007 -3.13099 D42 0.92050 0.00000 0.00000 0.00008 0.00008 0.92058 D43 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D44 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D45 -2.97326 0.00000 0.00000 0.00014 0.00014 -2.97312 D46 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D47 -0.59935 0.00000 0.00000 -0.00033 -0.00033 -0.59968 D48 2.94885 0.00000 0.00000 0.00019 0.00019 2.94904 D49 1.19631 0.00000 0.00000 0.00011 0.00011 1.19642 D50 2.71129 0.00000 0.00000 -0.00025 -0.00025 2.71104 D51 -0.02370 0.00000 0.00000 0.00028 0.00028 -0.02342 D52 -1.77624 0.00001 0.00000 0.00019 0.00019 -1.77605 D53 1.07157 0.00000 0.00000 0.00004 0.00004 1.07162 D54 -0.87140 0.00000 0.00000 0.00006 0.00006 -0.87134 D55 -2.98002 0.00000 0.00000 0.00007 0.00007 -2.97995 D56 -1.03622 0.00000 0.00000 0.00007 0.00007 -1.03615 D57 -2.97919 0.00000 0.00000 0.00009 0.00009 -2.97911 D58 1.19537 0.00000 0.00000 0.00010 0.00010 1.19547 D59 3.13092 0.00000 0.00000 0.00007 0.00007 3.13099 D60 1.18795 0.00000 0.00000 0.00009 0.00009 1.18803 D61 -0.92068 0.00000 0.00000 0.00010 0.00010 -0.92058 D62 -1.93931 0.00000 0.00000 0.00007 0.00007 -1.93924 D63 0.00998 0.00000 0.00000 -0.00006 -0.00006 0.00992 D64 2.68155 0.00000 0.00000 0.00004 0.00004 2.68159 D65 1.20525 0.00000 0.00000 0.00002 0.00002 1.20527 D66 -3.12864 0.00000 0.00000 -0.00011 -0.00011 -3.12875 D67 -0.45707 0.00000 0.00000 -0.00001 -0.00001 -0.45709 D68 -0.01617 0.00000 0.00000 0.00004 0.00004 -0.01613 D69 3.12308 0.00000 0.00000 0.00008 0.00008 3.12316 D70 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D71 1.85311 0.00000 0.00000 -0.00006 -0.00006 1.85306 D72 -1.79155 0.00000 0.00000 -0.00060 -0.00060 -1.79216 D73 -1.85310 0.00000 0.00000 0.00004 0.00004 -1.85306 D74 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D75 2.63846 0.00000 0.00000 -0.00049 -0.00049 2.63797 D76 1.79224 0.00000 0.00000 -0.00008 -0.00008 1.79216 D77 -2.63790 0.00000 0.00000 -0.00007 -0.00007 -2.63797 D78 0.00061 0.00000 0.00000 -0.00061 -0.00061 0.00000 D79 1.93919 0.00000 0.00000 0.00005 0.00005 1.93924 D80 -1.20534 0.00000 0.00000 0.00007 0.00007 -1.20527 D81 -0.00988 0.00000 0.00000 -0.00004 -0.00004 -0.00992 D82 3.12877 0.00000 0.00000 -0.00002 -0.00002 3.12875 D83 -2.68208 0.00000 0.00000 0.00049 0.00049 -2.68159 D84 0.45658 0.00000 0.00000 0.00051 0.00051 0.45709 D85 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D86 -3.12314 0.00000 0.00000 -0.00001 -0.00001 -3.12316 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-7.285760D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4897 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1262 -DE/DX = 0.0 ! ! R4 R(1,14) 1.124 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,8) 1.124 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1262 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1023 -DE/DX = 0.0 ! ! R10 R(3,16) 2.1701 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0995 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0995 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1022 -DE/DX = 0.0 ! ! R16 R(6,17) 2.171 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R19 R(15,23) 1.2205 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4097 -DE/DX = 0.0 ! ! R25 R(18,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5194 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.1565 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.025 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.315 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.2449 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.2847 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5185 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.0245 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.1565 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.246 -DE/DX = 0.0 ! ! A11 A(3,2,13) 107.3142 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.2859 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.6933 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.8544 -DE/DX = 0.0 ! ! A15 A(2,3,16) 99.8046 -DE/DX = 0.0 ! ! A16 A(4,3,9) 120.4809 -DE/DX = 0.0 ! ! A17 A(4,3,16) 92.7388 -DE/DX = 0.0 ! ! A18 A(9,3,16) 97.5592 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.117 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.7686 -DE/DX = 0.0 ! ! A21 A(5,4,10) 120.394 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.1188 -DE/DX = 0.0 ! ! A23 A(4,5,11) 120.3926 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.7684 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.7017 -DE/DX = 0.0 ! ! A26 A(1,6,12) 115.8586 -DE/DX = 0.0 ! ! A27 A(1,6,17) 99.784 -DE/DX = 0.0 ! ! A28 A(5,6,12) 120.4846 -DE/DX = 0.0 ! ! A29 A(5,6,17) 92.7213 -DE/DX = 0.0 ! ! A30 A(12,6,17) 97.5562 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.0505 -DE/DX = 0.0 ! ! A32 A(16,15,23) 134.848 -DE/DX = 0.0 ! ! A33 A(19,15,23) 116.1014 -DE/DX = 0.0 ! ! A34 A(3,16,15) 99.5935 -DE/DX = 0.0 ! ! A35 A(3,16,17) 107.4446 -DE/DX = 0.0 ! ! A36 A(3,16,20) 89.6203 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9848 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.4076 -DE/DX = 0.0 ! ! A39 A(17,16,20) 125.9815 -DE/DX = 0.0 ! ! A40 A(6,17,16) 107.4334 -DE/DX = 0.0 ! ! A41 A(6,17,18) 99.5895 -DE/DX = 0.0 ! ! A42 A(6,17,21) 89.6011 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9886 -DE/DX = 0.0 ! ! A44 A(16,17,21) 125.9887 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.4149 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.0504 -DE/DX = 0.0 ! ! A47 A(17,18,22) 134.8511 -DE/DX = 0.0 ! ! A48 A(19,18,22) 116.0984 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9171 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.02 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 124.0962 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -119.6354 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 119.6769 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -116.2468 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 0.0216 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -124.0558 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 0.0205 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 116.2889 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 32.8526 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -169.4035 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -65.9965 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -87.8478 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 69.8961 -DE/DX = 0.0 ! ! D15 D(7,1,6,17) 173.3031 -DE/DX = 0.0 ! ! D16 D(14,1,6,5) 156.8088 -DE/DX = 0.0 ! ! D17 D(14,1,6,12) -45.4473 -DE/DX = 0.0 ! ! D18 D(14,1,6,17) 57.9597 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -32.885 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 169.4153 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 65.995 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -156.8409 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) 45.4594 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) -57.9609 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) 87.8142 -DE/DX = 0.0 ! ! D26 D(13,2,3,9) -69.8855 -DE/DX = 0.0 ! ! D27 D(13,2,3,16) -173.3058 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 34.3563 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) -155.3306 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -168.987 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) 1.3261 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) -68.5602 -DE/DX = 0.0 ! ! D33 D(16,3,4,10) 101.7528 -DE/DX = 0.0 ! ! D34 D(2,3,16,15) 49.9217 -DE/DX = 0.0 ! ! D35 D(2,3,16,17) -61.4032 -DE/DX = 0.0 ! ! D36 D(2,3,16,20) 170.7334 -DE/DX = 0.0 ! ! D37 D(4,3,16,15) 170.6883 -DE/DX = 0.0 ! ! D38 D(4,3,16,17) 59.3633 -DE/DX = 0.0 ! ! D39 D(4,3,16,20) -68.5 -DE/DX = 0.0 ! ! D40 D(9,3,16,15) -68.0713 -DE/DX = 0.0 ! ! D41 D(9,3,16,17) -179.3962 -DE/DX = 0.0 ! ! D42 D(9,3,16,20) 52.7405 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -0.0047 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 170.3474 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) -170.3555 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) -0.0034 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -34.3403 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 168.9566 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 68.5434 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 155.3454 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -1.3577 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) -101.7709 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 61.3967 -DE/DX = 0.0 ! ! D54 D(1,6,17,18) -49.9273 -DE/DX = 0.0 ! ! D55 D(1,6,17,21) -170.7424 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -59.3711 -DE/DX = 0.0 ! ! D57 D(5,6,17,18) -170.6951 -DE/DX = 0.0 ! ! D58 D(5,6,17,21) 68.4898 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) 179.3883 -DE/DX = 0.0 ! ! D60 D(12,6,17,18) 68.0642 -DE/DX = 0.0 ! ! D61 D(12,6,17,21) -52.7508 -DE/DX = 0.0 ! ! D62 D(19,15,16,3) -111.1144 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) 0.5721 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) 153.6414 -DE/DX = 0.0 ! ! D65 D(23,15,16,3) 69.0558 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -179.2577 -DE/DX = 0.0 ! ! D67 D(23,15,16,20) -26.1884 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) -0.9263 -DE/DX = 0.0 ! ! D69 D(23,15,19,18) 178.9393 -DE/DX = 0.0 ! ! D70 D(3,16,17,6) 0.0041 -DE/DX = 0.0 ! ! D71 D(3,16,17,18) 106.1756 -DE/DX = 0.0 ! ! D72 D(3,16,17,21) -102.6485 -DE/DX = 0.0 ! ! D73 D(15,16,17,6) -106.1749 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) -0.0034 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) 151.1726 -DE/DX = 0.0 ! ! D76 D(20,16,17,6) 102.6877 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) -151.1408 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) 0.0352 -DE/DX = 0.0 ! ! D79 D(6,17,18,19) 111.1075 -DE/DX = 0.0 ! ! D80 D(6,17,18,22) -69.0607 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) -0.5664 -DE/DX = 0.0 ! ! D82 D(16,17,18,22) 179.2654 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) -153.6717 -DE/DX = 0.0 ! ! D84 D(21,17,18,22) 26.1601 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) 0.9242 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 16:42:57 2013.