Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5700. 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 14-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exo\e xo TS 631 NEW.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- exo TS 631 NEW -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6637 -2.30662 0.69839 C 0.6637 -2.30662 -0.69839 C -0.13388 -1.37043 -1.35555 C -0.13388 -1.37043 1.35555 H 1.39132 -2.91489 1.25467 H 1.39132 -2.91489 -1.25467 H -0.03054 -1.21128 -2.44133 H -0.03054 -1.21128 2.44133 C 0.23837 1.42522 -1.13985 C 1.09987 0.29241 -0.70511 C 1.09987 0.29241 0.70511 C 0.23837 1.42522 1.13985 O -0.27376 2.07743 0. H 1.90862 -0.06557 -1.34662 H 1.90862 -0.06557 1.34662 O -0.09844 1.88589 2.21876 O -0.09844 1.88589 -2.21876 C -1.43908 -0.96649 0.76104 H -1.74544 0.04421 1.14585 H -2.21531 -1.69383 1.13067 C -1.43908 -0.96649 -0.76104 H -1.74544 0.04421 -1.14585 H -2.21531 -1.69383 -1.13067 Add virtual bond connecting atoms C10 and C3 Dist= 4.10D+00. Add virtual bond connecting atoms C11 and C4 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(3,10) 2.1703 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.49 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.1703 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.49 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4881 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.4096 calculate D2E/DX2 analytically ! ! R14 R(9,17) 1.2205 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4102 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0926 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4881 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0926 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4096 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.2205 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.124 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1261 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5221 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.124 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1169 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3941 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7644 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1169 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.3941 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.7644 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.5007 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 92.7519 calculate D2E/DX2 analytically ! ! A9 A(2,3,21) 119.6697 calculate D2E/DX2 analytically ! ! A10 A(7,3,10) 97.5453 calculate D2E/DX2 analytically ! ! A11 A(7,3,21) 115.85 calculate D2E/DX2 analytically ! ! A12 A(10,3,21) 99.8267 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.5007 calculate D2E/DX2 analytically ! ! A14 A(1,4,11) 92.7519 calculate D2E/DX2 analytically ! ! A15 A(1,4,18) 119.6697 calculate D2E/DX2 analytically ! ! A16 A(8,4,11) 97.5453 calculate D2E/DX2 analytically ! ! A17 A(8,4,18) 115.85 calculate D2E/DX2 analytically ! ! A18 A(11,4,18) 99.8267 calculate D2E/DX2 analytically ! ! A19 A(10,9,13) 109.0461 calculate D2E/DX2 analytically ! ! A20 A(10,9,17) 134.8555 calculate D2E/DX2 analytically ! ! A21 A(13,9,17) 116.0982 calculate D2E/DX2 analytically ! ! A22 A(3,10,9) 99.59 calculate D2E/DX2 analytically ! ! A23 A(3,10,11) 107.4394 calculate D2E/DX2 analytically ! ! A24 A(3,10,14) 89.6443 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 106.9863 calculate D2E/DX2 analytically ! ! A26 A(9,10,14) 120.4252 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 125.9546 calculate D2E/DX2 analytically ! ! A28 A(4,11,10) 107.4394 calculate D2E/DX2 analytically ! ! A29 A(4,11,12) 99.59 calculate D2E/DX2 analytically ! ! A30 A(4,11,15) 89.6443 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 106.9863 calculate D2E/DX2 analytically ! ! A32 A(10,11,15) 125.9546 calculate D2E/DX2 analytically ! ! A33 A(12,11,15) 120.4252 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 109.0461 calculate D2E/DX2 analytically ! ! A35 A(11,12,16) 134.8555 calculate D2E/DX2 analytically ! ! A36 A(13,12,16) 116.0982 calculate D2E/DX2 analytically ! ! A37 A(9,13,12) 107.9271 calculate D2E/DX2 analytically ! ! A38 A(4,18,19) 110.238 calculate D2E/DX2 analytically ! ! A39 A(4,18,20) 107.3213 calculate D2E/DX2 analytically ! ! A40 A(4,18,21) 113.5153 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 106.2907 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 110.0201 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 109.1613 calculate D2E/DX2 analytically ! ! A44 A(3,21,18) 113.5153 calculate D2E/DX2 analytically ! ! A45 A(3,21,22) 110.238 calculate D2E/DX2 analytically ! ! A46 A(3,21,23) 107.3213 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 110.0201 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 109.1613 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 106.2907 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 170.3231 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -170.3231 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -168.9602 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,11) -68.5387 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,18) 34.4073 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 1.3256 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,11) 101.7471 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,18) -155.307 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 168.9602 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 68.5387 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -34.4073 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -1.3256 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,10) -101.7471 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,21) 155.307 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,9) -170.6831 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,11) -59.3596 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,14) 68.483 calculate D2E/DX2 analytically ! ! D20 D(7,3,10,9) 68.0557 calculate D2E/DX2 analytically ! ! D21 D(7,3,10,11) 179.3792 calculate D2E/DX2 analytically ! ! D22 D(7,3,10,14) -52.7782 calculate D2E/DX2 analytically ! ! D23 D(21,3,10,9) -49.9343 calculate D2E/DX2 analytically ! ! D24 D(21,3,10,11) 61.3892 calculate D2E/DX2 analytically ! ! D25 D(21,3,10,14) -170.7682 calculate D2E/DX2 analytically ! ! D26 D(2,3,21,18) 32.9239 calculate D2E/DX2 analytically ! ! D27 D(2,3,21,22) 156.8654 calculate D2E/DX2 analytically ! ! D28 D(2,3,21,23) -87.7843 calculate D2E/DX2 analytically ! ! D29 D(7,3,21,18) -169.3937 calculate D2E/DX2 analytically ! ! D30 D(7,3,21,22) -45.4522 calculate D2E/DX2 analytically ! ! D31 D(7,3,21,23) 69.8981 calculate D2E/DX2 analytically ! ! D32 D(10,3,21,18) -65.9787 calculate D2E/DX2 analytically ! ! D33 D(10,3,21,22) 57.9628 calculate D2E/DX2 analytically ! ! D34 D(10,3,21,23) 173.3131 calculate D2E/DX2 analytically ! ! D35 D(1,4,11,10) 59.3596 calculate D2E/DX2 analytically ! ! D36 D(1,4,11,12) 170.6831 calculate D2E/DX2 analytically ! ! D37 D(1,4,11,15) -68.483 calculate D2E/DX2 analytically ! ! D38 D(8,4,11,10) -179.3792 calculate D2E/DX2 analytically ! ! D39 D(8,4,11,12) -68.0557 calculate D2E/DX2 analytically ! ! D40 D(8,4,11,15) 52.7782 calculate D2E/DX2 analytically ! ! D41 D(18,4,11,10) -61.3892 calculate D2E/DX2 analytically ! ! D42 D(18,4,11,12) 49.9343 calculate D2E/DX2 analytically ! ! D43 D(18,4,11,15) 170.7682 calculate D2E/DX2 analytically ! ! D44 D(1,4,18,19) -156.8654 calculate D2E/DX2 analytically ! ! D45 D(1,4,18,20) 87.7843 calculate D2E/DX2 analytically ! ! D46 D(1,4,18,21) -32.9239 calculate D2E/DX2 analytically ! ! D47 D(8,4,18,19) 45.4522 calculate D2E/DX2 analytically ! ! D48 D(8,4,18,20) -69.8981 calculate D2E/DX2 analytically ! ! D49 D(8,4,18,21) 169.3937 calculate D2E/DX2 analytically ! ! D50 D(11,4,18,19) -57.9628 calculate D2E/DX2 analytically ! ! D51 D(11,4,18,20) -173.3131 calculate D2E/DX2 analytically ! ! D52 D(11,4,18,21) 65.9787 calculate D2E/DX2 analytically ! ! D53 D(13,9,10,3) 111.1278 calculate D2E/DX2 analytically ! ! D54 D(13,9,10,11) -0.5521 calculate D2E/DX2 analytically ! ! D55 D(13,9,10,14) -153.5978 calculate D2E/DX2 analytically ! ! D56 D(17,9,10,3) -69.0332 calculate D2E/DX2 analytically ! ! D57 D(17,9,10,11) 179.287 calculate D2E/DX2 analytically ! ! D58 D(17,9,10,14) 26.2412 calculate D2E/DX2 analytically ! ! D59 D(10,9,13,12) 0.8975 calculate D2E/DX2 analytically ! ! D60 D(17,9,13,12) -178.9755 calculate D2E/DX2 analytically ! ! D61 D(3,10,11,4) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,10,11,12) -106.1735 calculate D2E/DX2 analytically ! ! D63 D(3,10,11,15) 102.6981 calculate D2E/DX2 analytically ! ! D64 D(9,10,11,4) 106.1735 calculate D2E/DX2 analytically ! ! D65 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D66 D(9,10,11,15) -151.1284 calculate D2E/DX2 analytically ! ! D67 D(14,10,11,4) -102.6981 calculate D2E/DX2 analytically ! ! D68 D(14,10,11,12) 151.1284 calculate D2E/DX2 analytically ! ! D69 D(14,10,11,15) 0.0 calculate D2E/DX2 analytically ! ! D70 D(4,11,12,13) -111.1278 calculate D2E/DX2 analytically ! ! D71 D(4,11,12,16) 69.0332 calculate D2E/DX2 analytically ! ! D72 D(10,11,12,13) 0.5521 calculate D2E/DX2 analytically ! ! D73 D(10,11,12,16) -179.287 calculate D2E/DX2 analytically ! ! D74 D(15,11,12,13) 153.5978 calculate D2E/DX2 analytically ! ! D75 D(15,11,12,16) -26.2412 calculate D2E/DX2 analytically ! ! D76 D(11,12,13,9) -0.8975 calculate D2E/DX2 analytically ! ! D77 D(16,12,13,9) 178.9755 calculate D2E/DX2 analytically ! ! D78 D(4,18,21,3) 0.0 calculate D2E/DX2 analytically ! ! D79 D(4,18,21,22) -124.0599 calculate D2E/DX2 analytically ! ! D80 D(4,18,21,23) 119.6656 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,3) 124.0599 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -116.2745 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,3) -119.6656 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 116.2745 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663697 -2.306623 0.698388 2 6 0 0.663697 -2.306623 -0.698388 3 6 0 -0.133877 -1.370426 -1.355546 4 6 0 -0.133877 -1.370426 1.355546 5 1 0 1.391319 -2.914890 1.254668 6 1 0 1.391319 -2.914890 -1.254668 7 1 0 -0.030543 -1.211284 -2.441334 8 1 0 -0.030543 -1.211284 2.441334 9 6 0 0.238373 1.425216 -1.139848 10 6 0 1.099868 0.292408 -0.705113 11 6 0 1.099868 0.292408 0.705113 12 6 0 0.238373 1.425216 1.139848 13 8 0 -0.273762 2.077431 0.000000 14 1 0 1.908622 -0.065570 -1.346624 15 1 0 1.908622 -0.065570 1.346624 16 8 0 -0.098438 1.885887 2.218755 17 8 0 -0.098438 1.885887 -2.218755 18 6 0 -1.439076 -0.966485 0.761037 19 1 0 -1.745442 0.044211 1.145849 20 1 0 -2.215305 -1.693828 1.130668 21 6 0 -1.439076 -0.966485 -0.761037 22 1 0 -1.745442 0.044211 -1.145849 23 1 0 -2.215305 -1.693828 -1.130668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.394000 1.394434 0.000000 4 C 1.394434 2.394000 2.711092 0.000000 5 H 1.099486 2.171140 3.394821 2.172963 0.000000 6 H 2.171140 1.099486 2.172963 3.394821 2.509336 7 H 3.396997 2.172463 1.102243 3.801618 4.310962 8 H 2.172463 3.396997 3.801618 1.102243 2.516375 9 C 4.181702 3.781853 2.828553 3.765790 5.089156 10 C 2.985803 2.635385 2.170301 2.921209 3.769940 11 C 2.635385 2.985803 2.921209 2.170301 3.267065 12 C 3.781853 4.181702 3.765790 2.828553 4.492103 13 O 4.537235 4.537235 3.707397 3.707397 5.410171 14 H 3.279364 2.644308 2.423743 3.629900 3.892679 15 H 2.644308 3.279364 3.629900 2.423743 2.897358 16 O 4.524324 5.164079 4.835334 3.368970 5.118232 17 O 5.164079 4.524324 3.368970 4.835334 6.109951 18 C 2.494303 2.889212 2.519253 1.490018 3.471468 19 H 3.395673 3.838174 3.294741 2.154603 4.313628 20 H 2.975069 3.465489 3.258557 2.118372 3.809738 21 C 2.889212 2.494303 1.490018 2.519253 3.983778 22 H 3.838174 3.395673 2.154603 3.294741 4.935386 23 H 3.465489 2.975069 2.118372 3.258557 4.493168 6 7 8 9 10 6 H 0.000000 7 H 2.516375 0.000000 8 H 4.310962 4.882668 0.000000 9 C 4.492103 2.952510 4.455145 0.000000 10 C 3.267065 2.559957 3.665931 1.488093 0.000000 11 C 3.769940 3.665931 2.559957 2.330088 1.410226 12 C 5.089156 4.455145 2.952510 2.279696 2.330088 13 O 5.410171 4.103037 4.103037 1.409582 2.360159 14 H 2.897358 2.504279 4.407000 2.248317 1.092597 15 H 3.892679 4.407000 2.504279 3.345851 2.234246 16 O 6.109951 5.595847 3.105901 3.406739 3.538943 17 O 5.118232 3.105901 5.595847 1.220533 2.503243 18 C 3.983778 3.507003 2.206194 3.485317 3.190712 19 H 4.935386 4.169536 2.489062 3.326726 3.403447 20 H 4.493168 4.214882 2.593044 4.572113 4.278504 21 C 3.471468 2.206194 3.507003 2.945771 2.834462 22 H 4.313628 2.489062 4.169536 2.417175 2.889920 23 H 3.809738 2.593044 4.214882 3.968508 3.888008 11 12 13 14 15 11 C 0.000000 12 C 1.488093 0.000000 13 O 2.360159 1.409582 0.000000 14 H 2.234246 3.345851 3.341953 0.000000 15 H 1.092597 2.248317 3.341953 2.693248 0.000000 16 O 2.503243 1.220533 2.233898 4.533034 2.932079 17 O 3.538943 3.406739 2.233898 2.932079 4.533034 18 C 2.834462 2.945771 3.347022 4.057211 3.515913 19 H 2.889920 2.417175 2.759129 4.424552 3.661222 20 H 3.888008 3.968508 4.389806 5.078875 4.438990 21 C 3.190712 3.485317 3.347022 3.515913 4.057211 22 H 3.403447 3.326726 2.759129 3.661222 4.424552 23 H 4.278504 4.572113 4.389806 4.438990 5.078875 16 17 18 19 20 16 O 0.000000 17 O 4.437510 0.000000 18 C 3.472503 4.337338 0.000000 19 H 2.693607 4.174321 1.124031 0.000000 20 H 4.298769 5.339861 1.126138 1.800495 0.000000 21 C 4.337338 3.472503 1.522074 2.179812 2.170278 22 H 4.174321 2.693607 2.179812 2.291698 2.902427 23 H 5.339861 4.298769 2.170278 2.902427 2.261336 21 22 23 21 C 0.000000 22 H 1.124031 0.000000 23 H 1.126138 1.800495 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663697 2.306623 0.698388 2 6 0 -0.663697 2.306623 -0.698388 3 6 0 0.133877 1.370426 -1.355546 4 6 0 0.133877 1.370426 1.355546 5 1 0 -1.391319 2.914890 1.254668 6 1 0 -1.391319 2.914890 -1.254668 7 1 0 0.030543 1.211284 -2.441334 8 1 0 0.030543 1.211284 2.441334 9 6 0 -0.238373 -1.425216 -1.139848 10 6 0 -1.099868 -0.292408 -0.705113 11 6 0 -1.099868 -0.292408 0.705113 12 6 0 -0.238373 -1.425216 1.139848 13 8 0 0.273762 -2.077431 0.000000 14 1 0 -1.908622 0.065570 -1.346624 15 1 0 -1.908622 0.065570 1.346624 16 8 0 0.098438 -1.885887 2.218755 17 8 0 0.098438 -1.885887 -2.218755 18 6 0 1.439076 0.966485 0.761037 19 1 0 1.745442 -0.044211 1.145849 20 1 0 2.215305 1.693828 1.130668 21 6 0 1.439076 0.966485 -0.761037 22 1 0 1.745442 -0.044211 -1.145849 23 1 0 2.215305 1.693828 -1.130668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200028 0.8807633 0.6753805 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6214372492 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 4.76D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.667348894 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 36 vectors produced by pass 0 Test12= 2.02D-14 2.56D-09 XBig12= 2.22D-01 1.35D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.02D-14 2.56D-09 XBig12= 1.45D-01 1.79D-01. 36 vectors produced by pass 2 Test12= 2.02D-14 2.56D-09 XBig12= 3.86D-03 8.80D-03. 36 vectors produced by pass 3 Test12= 2.02D-14 2.56D-09 XBig12= 7.49D-05 1.28D-03. 36 vectors produced by pass 4 Test12= 2.02D-14 2.56D-09 XBig12= 3.77D-07 6.78D-05. 36 vectors produced by pass 5 Test12= 2.02D-14 2.56D-09 XBig12= 9.67D-10 4.15D-06. 30 vectors produced by pass 6 Test12= 2.02D-14 2.56D-09 XBig12= 1.92D-12 1.70D-07. 3 vectors produced by pass 7 Test12= 2.02D-14 2.56D-09 XBig12= 3.13D-15 5.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 249 with 39 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19951 -19.14810 -19.14810 -10.32826 -10.32824 Alpha occ. eigenvalues -- -10.23693 -10.23691 -10.23269 -10.23220 -10.21415 Alpha occ. eigenvalues -- -10.21361 -10.21295 -10.21273 -1.11785 -1.04912 Alpha occ. eigenvalues -- -1.00615 -0.88306 -0.81673 -0.77582 -0.77427 Alpha occ. eigenvalues -- -0.68321 -0.63777 -0.62540 -0.60822 -0.57445 Alpha occ. eigenvalues -- -0.53856 -0.50937 -0.49987 -0.48769 -0.46006 Alpha occ. eigenvalues -- -0.45533 -0.44644 -0.43824 -0.43434 -0.42512 Alpha occ. eigenvalues -- -0.42178 -0.40695 -0.39230 -0.37523 -0.36656 Alpha occ. eigenvalues -- -0.35432 -0.34739 -0.31012 -0.30022 -0.26825 Alpha occ. eigenvalues -- -0.25938 -0.24846 Alpha virt. eigenvalues -- -0.07477 -0.05268 0.02756 0.03765 0.06337 Alpha virt. eigenvalues -- 0.09143 0.09468 0.10288 0.11817 0.11831 Alpha virt. eigenvalues -- 0.14669 0.15008 0.16474 0.16834 0.18341 Alpha virt. eigenvalues -- 0.18633 0.20981 0.21555 0.22737 0.24224 Alpha virt. eigenvalues -- 0.27815 0.27971 0.31480 0.31863 0.38201 Alpha virt. eigenvalues -- 0.40623 0.42042 0.45304 0.45597 0.47172 Alpha virt. eigenvalues -- 0.49585 0.50705 0.53042 0.53481 0.53851 Alpha virt. eigenvalues -- 0.55347 0.58178 0.58852 0.60211 0.61770 Alpha virt. eigenvalues -- 0.62760 0.63140 0.64830 0.65623 0.66906 Alpha virt. eigenvalues -- 0.69707 0.70115 0.74152 0.76338 0.77139 Alpha virt. eigenvalues -- 0.77973 0.79361 0.80131 0.80567 0.81246 Alpha virt. eigenvalues -- 0.81679 0.82136 0.83124 0.84670 0.85377 Alpha virt. eigenvalues -- 0.85607 0.87571 0.89077 0.90741 0.93187 Alpha virt. eigenvalues -- 0.93642 0.96992 0.99198 0.99299 1.01845 Alpha virt. eigenvalues -- 1.04160 1.06568 1.08677 1.10271 1.10909 Alpha virt. eigenvalues -- 1.16132 1.16632 1.18226 1.21726 1.23634 Alpha virt. eigenvalues -- 1.25560 1.30237 1.33051 1.35116 1.39784 Alpha virt. eigenvalues -- 1.39898 1.43221 1.44018 1.47989 1.48364 Alpha virt. eigenvalues -- 1.48473 1.50493 1.51129 1.62463 1.63303 Alpha virt. eigenvalues -- 1.70238 1.71154 1.72255 1.73903 1.76382 Alpha virt. eigenvalues -- 1.76529 1.80062 1.81527 1.81603 1.84071 Alpha virt. eigenvalues -- 1.85394 1.86520 1.87005 1.87846 1.89770 Alpha virt. eigenvalues -- 1.94197 1.95156 1.97668 1.99165 2.02463 Alpha virt. eigenvalues -- 2.03030 2.04937 2.05452 2.07129 2.13515 Alpha virt. eigenvalues -- 2.13585 2.15973 2.21845 2.22119 2.26666 Alpha virt. eigenvalues -- 2.26713 2.28388 2.30257 2.31498 2.33081 Alpha virt. eigenvalues -- 2.37659 2.40088 2.42068 2.44980 2.48105 Alpha virt. eigenvalues -- 2.52394 2.54835 2.58456 2.63307 2.64319 Alpha virt. eigenvalues -- 2.65404 2.66273 2.66890 2.69081 2.70844 Alpha virt. eigenvalues -- 2.71836 2.76062 2.80799 2.87469 2.91652 Alpha virt. eigenvalues -- 2.99451 3.01929 3.11629 3.12734 3.20983 Alpha virt. eigenvalues -- 4.05594 4.12187 4.12917 4.20306 4.23137 Alpha virt. eigenvalues -- 4.32103 4.39488 4.40089 4.49626 4.55021 Alpha virt. eigenvalues -- 4.60047 4.76310 4.97887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908235 0.548190 -0.038183 0.513803 0.370389 -0.046125 2 C 0.548190 4.908235 0.513803 -0.038183 -0.046125 0.370389 3 C -0.038183 0.513803 4.991876 -0.024097 0.005478 -0.048851 4 C 0.513803 -0.038183 -0.024097 4.991876 -0.048851 0.005478 5 H 0.370389 -0.046125 0.005478 -0.048851 0.581262 -0.006567 6 H -0.046125 0.370389 -0.048851 0.005478 -0.006567 0.581262 7 H 0.006115 -0.037491 0.364643 0.000229 -0.000114 -0.006245 8 H -0.037491 0.006115 0.000229 0.364643 -0.006245 -0.000114 9 C 0.000765 0.000836 -0.004719 -0.000217 0.000009 -0.000042 10 C -0.036650 -0.021953 0.127468 -0.021842 -0.000084 0.000837 11 C -0.021953 -0.036650 -0.021842 0.127468 0.000837 -0.000084 12 C 0.000836 0.000765 -0.000217 -0.004719 -0.000042 0.000009 13 O -0.000016 -0.000016 -0.001368 -0.001368 0.000000 0.000000 14 H -0.000326 -0.006952 -0.016218 0.001417 -0.000015 0.001213 15 H -0.006952 -0.000326 0.001417 -0.016218 0.001213 -0.000015 16 O 0.000169 0.000002 0.000018 -0.000884 -0.000001 0.000000 17 O 0.000002 0.000169 -0.000884 0.000018 0.000000 -0.000001 18 C -0.032916 -0.029753 -0.036920 0.383900 0.005022 -0.000160 19 H 0.003858 0.000773 0.001976 -0.033692 -0.000162 0.000014 20 H -0.005660 0.002019 0.002167 -0.038906 -0.000049 0.000001 21 C -0.029753 -0.032916 0.383900 -0.036920 -0.000160 0.005022 22 H 0.000773 0.003858 -0.033692 0.001976 0.000014 -0.000162 23 H 0.002019 -0.005660 -0.038906 0.002167 0.000001 -0.000049 7 8 9 10 11 12 1 C 0.006115 -0.037491 0.000765 -0.036650 -0.021953 0.000836 2 C -0.037491 0.006115 0.000836 -0.021953 -0.036650 0.000765 3 C 0.364643 0.000229 -0.004719 0.127468 -0.021842 -0.000217 4 C 0.000229 0.364643 -0.000217 -0.021842 0.127468 -0.004719 5 H -0.000114 -0.006245 0.000009 -0.000084 0.000837 -0.000042 6 H -0.006245 -0.000114 -0.000042 0.000837 -0.000084 0.000009 7 H 0.557226 0.000000 -0.000144 -0.016067 0.001788 -0.000018 8 H 0.000000 0.557226 -0.000018 0.001788 -0.016067 -0.000144 9 C -0.000144 -0.000018 4.368764 0.303224 -0.025117 -0.024140 10 C -0.016067 0.001788 0.303224 5.415916 0.346470 -0.025117 11 C 0.001788 -0.016067 -0.025117 0.346470 5.415916 0.303224 12 C -0.000018 -0.000144 -0.024140 -0.025117 0.303224 4.368764 13 O 0.000075 0.000075 0.208892 -0.090875 -0.090875 0.208892 14 H -0.001039 -0.000047 -0.027352 0.367246 -0.030508 0.003727 15 H -0.000047 -0.001039 0.003727 -0.030508 0.367246 -0.027352 16 O 0.000000 0.002840 0.000606 0.002986 -0.066271 0.576278 17 O 0.002840 0.000000 0.576278 -0.066271 0.002986 0.000606 18 C 0.005180 -0.044362 0.000983 -0.012683 -0.008582 -0.006532 19 H -0.000154 -0.001124 -0.000319 0.001409 -0.011735 0.010703 20 H -0.000115 -0.001407 -0.000069 0.000125 0.002636 0.000267 21 C -0.044362 0.005180 -0.006532 -0.008582 -0.012683 0.000983 22 H -0.001124 -0.000154 0.010703 -0.011735 0.001409 -0.000319 23 H -0.001407 -0.000115 0.000267 0.002636 0.000125 -0.000069 13 14 15 16 17 18 1 C -0.000016 -0.000326 -0.006952 0.000169 0.000002 -0.032916 2 C -0.000016 -0.006952 -0.000326 0.000002 0.000169 -0.029753 3 C -0.001368 -0.016218 0.001417 0.000018 -0.000884 -0.036920 4 C -0.001368 0.001417 -0.016218 -0.000884 0.000018 0.383900 5 H 0.000000 -0.000015 0.001213 -0.000001 0.000000 0.005022 6 H 0.000000 0.001213 -0.000015 0.000000 -0.000001 -0.000160 7 H 0.000075 -0.001039 -0.000047 0.000000 0.002840 0.005180 8 H 0.000075 -0.000047 -0.001039 0.002840 0.000000 -0.044362 9 C 0.208892 -0.027352 0.003727 0.000606 0.576278 0.000983 10 C -0.090875 0.367246 -0.030508 0.002986 -0.066271 -0.012683 11 C -0.090875 -0.030508 0.367246 -0.066271 0.002986 -0.008582 12 C 0.208892 0.003727 -0.027352 0.576278 0.000606 -0.006532 13 O 8.371553 0.002242 0.002242 -0.076269 -0.076269 0.000973 14 H 0.002242 0.523930 -0.002982 -0.000023 -0.000002 0.000135 15 H 0.002242 -0.002982 0.523930 -0.000002 -0.000023 0.001400 16 O -0.076269 -0.000023 -0.000002 8.029270 -0.000044 -0.004910 17 O -0.076269 -0.000002 -0.000023 -0.000044 8.029270 0.000048 18 C 0.000973 0.000135 0.001400 -0.004910 0.000048 5.099770 19 H -0.000438 -0.000032 0.000251 0.005612 -0.000018 0.359667 20 H 0.000029 0.000008 -0.000062 -0.000023 -0.000002 0.372970 21 C 0.000973 0.001400 0.000135 0.000048 -0.004910 0.319595 22 H -0.000438 0.000251 -0.000032 -0.000018 0.005612 -0.030292 23 H 0.000029 -0.000062 0.000008 -0.000002 -0.000023 -0.034204 19 20 21 22 23 1 C 0.003858 -0.005660 -0.029753 0.000773 0.002019 2 C 0.000773 0.002019 -0.032916 0.003858 -0.005660 3 C 0.001976 0.002167 0.383900 -0.033692 -0.038906 4 C -0.033692 -0.038906 -0.036920 0.001976 0.002167 5 H -0.000162 -0.000049 -0.000160 0.000014 0.000001 6 H 0.000014 0.000001 0.005022 -0.000162 -0.000049 7 H -0.000154 -0.000115 -0.044362 -0.001124 -0.001407 8 H -0.001124 -0.001407 0.005180 -0.000154 -0.000115 9 C -0.000319 -0.000069 -0.006532 0.010703 0.000267 10 C 0.001409 0.000125 -0.008582 -0.011735 0.002636 11 C -0.011735 0.002636 -0.012683 0.001409 0.000125 12 C 0.010703 0.000267 0.000983 -0.000319 -0.000069 13 O -0.000438 0.000029 0.000973 -0.000438 0.000029 14 H -0.000032 0.000008 0.001400 0.000251 -0.000062 15 H 0.000251 -0.000062 0.000135 -0.000032 0.000008 16 O 0.005612 -0.000023 0.000048 -0.000018 -0.000002 17 O -0.000018 -0.000002 -0.004910 0.005612 -0.000023 18 C 0.359667 0.372970 0.319595 -0.030292 -0.034204 19 H 0.545827 -0.031509 -0.030292 -0.010414 0.003988 20 H -0.031509 0.578667 -0.034204 0.003988 -0.013714 21 C -0.030292 -0.034204 5.099770 0.359667 0.372970 22 H -0.010414 0.003988 0.359667 0.545827 -0.031509 23 H 0.003988 -0.013714 0.372970 -0.031509 0.578667 Mulliken charges: 1 1 C -0.099127 2 C -0.099127 3 C -0.127079 4 C -0.127079 5 H 0.144190 6 H 0.144190 7 H 0.170229 8 H 0.170229 9 C 0.613617 10 C -0.227737 11 C -0.227737 12 C 0.613617 13 O -0.458045 14 H 0.183989 15 H 0.183989 16 O -0.469385 17 O -0.469385 18 C -0.308330 19 H 0.185812 20 H 0.162842 21 C -0.308330 22 H 0.185812 23 H 0.162842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045063 2 C 0.045063 3 C 0.043151 4 C 0.043151 9 C 0.613617 10 C -0.043748 11 C -0.043748 12 C 0.613617 13 O -0.458045 16 O -0.469385 17 O -0.469385 18 C 0.040325 21 C 0.040325 APT charges: 1 1 C -0.484031 2 C -0.484031 3 C -0.602922 4 C -0.602922 5 H 0.649444 6 H 0.649444 7 H 0.499950 8 H 0.499950 9 C -0.391334 10 C -0.563489 11 C -0.563489 12 C -0.391334 13 O -0.104720 14 H 0.549990 15 H 0.549990 16 O 0.364057 17 O 0.364057 18 C -0.887958 19 H 0.319382 20 H 0.599271 21 C -0.887958 22 H 0.319382 23 H 0.599271 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.165413 2 C 0.165413 3 C -0.102972 4 C -0.102972 9 C -0.391334 10 C -0.013499 11 C -0.013499 12 C -0.391334 13 O -0.104720 16 O 0.364057 17 O 0.364057 18 C 0.030695 21 C 0.030695 Electronic spatial extent (au): = 1860.8898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6702 Y= 5.9069 Z= 0.0000 Tot= 6.1385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7203 YY= -82.6984 ZZ= -81.8874 XY= 1.4021 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0484 YY= -4.9297 ZZ= -4.1187 XY= 1.4021 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3335 YYY= 4.7373 ZZZ= 0.0000 XYY= -10.6725 XXY= -0.6391 XXZ= 0.0000 XZZ= -5.2077 YZZ= 27.7983 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.0910 YYYY= -1222.0993 ZZZZ= -835.9028 XXXY= -3.6819 XXXZ= 0.0000 YYYX= -10.4948 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -247.2641 XXZZ= -187.7441 YYZZ= -367.3510 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.3464 N-N= 8.206214372492D+02 E-N=-3.068367414321D+03 KE= 6.069032769108D+02 Symmetry A' KE= 3.421098114992D+02 Symmetry A" KE= 2.647934654116D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 136.629 -4.653 226.753 0.000 0.000 236.084 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.003298628 -0.020325004 -0.004619889 2 6 0.003298628 -0.020325004 0.004619889 3 6 0.014620785 0.013715085 -0.013382300 4 6 0.014620785 0.013715085 0.013382300 5 1 -0.003745919 0.006103234 -0.004306776 6 1 -0.003745919 0.006103234 0.004306776 7 1 -0.001358905 -0.004748382 0.008922301 8 1 -0.001358905 -0.004748382 -0.008922301 9 6 -0.011795849 0.034848163 -0.017490496 10 6 -0.004365110 -0.001619775 -0.016482839 11 6 -0.004365110 -0.001619775 0.016482839 12 6 -0.011795849 0.034848163 0.017490496 13 8 0.012186185 -0.027633339 0.000000000 14 1 -0.004063203 0.009040447 0.005623894 15 1 -0.004063203 0.009040447 -0.005623894 16 8 0.016261025 -0.023873446 -0.015409650 17 8 0.016261025 -0.023873446 0.015409650 18 6 -0.027880251 0.007854536 0.020889460 19 1 0.001979658 -0.018837721 -0.002370043 20 1 0.010956048 0.011659532 -0.002916581 21 6 -0.027880251 0.007854536 -0.020889460 22 1 0.001979658 -0.018837721 0.002370043 23 1 0.010956048 0.011659532 0.002916581 ------------------------------------------------------------------- Cartesian Forces: Max 0.034848163 RMS 0.013951185 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027120613 RMS 0.006544441 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 --- -0.03078 0.00105 0.00214 0.00514 0.00935 Eigenvalues --- 0.01416 0.01418 0.01464 0.01645 0.01775 Eigenvalues --- 0.02070 0.02358 0.02973 0.03465 0.03474 Eigenvalues --- 0.03621 0.03832 0.03917 0.04119 0.04346 Eigenvalues --- 0.04695 0.04706 0.05173 0.05345 0.07216 Eigenvalues --- 0.07327 0.07616 0.07955 0.08387 0.09076 Eigenvalues --- 0.10570 0.10904 0.11853 0.11974 0.12729 Eigenvalues --- 0.12903 0.14981 0.17883 0.18309 0.22937 Eigenvalues --- 0.24145 0.26467 0.26794 0.27244 0.27720 Eigenvalues --- 0.28071 0.29048 0.29102 0.29402 0.31172 Eigenvalues --- 0.31830 0.32894 0.32970 0.33378 0.33424 Eigenvalues --- 0.34763 0.34898 0.35367 0.40121 0.41377 Eigenvalues --- 0.44566 0.80627 0.81909 Eigenvectors required to have negative eigenvalues: R7 R10 D66 D68 D13 1 0.54255 0.54255 -0.15164 0.15164 0.14394 D7 D10 D16 D46 D26 1 -0.14394 -0.13866 0.13866 0.13814 -0.13814 RFO step: Lambda0=1.478415064D-03 Lambda=-2.18387156D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.03138840 RMS(Int)= 0.00072865 Iteration 2 RMS(Cart)= 0.00075820 RMS(Int)= 0.00017353 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00017353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017353 ClnCor: largest displacement from symmetrization is 6.54D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63952 -0.00594 0.00000 0.00750 0.00737 2.64689 R2 2.63510 0.01070 0.00000 -0.00362 -0.00368 2.63141 R3 2.07773 -0.00804 0.00000 -0.01866 -0.01866 2.05907 R4 2.63510 0.01070 0.00000 -0.00362 -0.00368 2.63141 R5 2.07773 -0.00804 0.00000 -0.01866 -0.01866 2.05907 R6 2.08294 -0.00960 0.00000 -0.02365 -0.02365 2.05929 R7 4.10127 0.00497 0.00000 0.15694 0.15698 4.25826 R8 2.81573 0.01354 0.00000 0.03396 0.03396 2.84969 R9 2.08294 -0.00960 0.00000 -0.02365 -0.02365 2.05929 R10 4.10127 0.00497 0.00000 0.15694 0.15698 4.25826 R11 2.81573 0.01354 0.00000 0.03396 0.03396 2.84969 R12 2.81209 -0.00980 0.00000 -0.01712 -0.01711 2.79498 R13 2.66372 -0.00271 0.00000 -0.01432 -0.01435 2.64937 R14 2.30647 -0.02712 0.00000 -0.03106 -0.03106 2.27541 R15 2.66494 0.00647 0.00000 -0.01849 -0.01831 2.64663 R16 2.06471 -0.00927 0.00000 -0.02066 -0.02066 2.04405 R17 2.81209 -0.00980 0.00000 -0.01712 -0.01711 2.79498 R18 2.06471 -0.00927 0.00000 -0.02066 -0.02066 2.04405 R19 2.66372 -0.00271 0.00000 -0.01432 -0.01435 2.64937 R20 2.30647 -0.02712 0.00000 -0.03106 -0.03106 2.27541 R21 2.12411 -0.01829 0.00000 -0.05006 -0.05006 2.07405 R22 2.12809 -0.01604 0.00000 -0.04572 -0.04572 2.08237 R23 2.87630 0.01626 0.00000 0.04888 0.04888 2.92518 R24 2.12411 -0.01829 0.00000 -0.05006 -0.05006 2.07405 R25 2.12809 -0.01604 0.00000 -0.04572 -0.04572 2.08237 A1 2.06153 0.00130 0.00000 0.00719 0.00708 2.06861 A2 2.10127 -0.00101 0.00000 -0.00677 -0.00700 2.09427 A3 2.10774 -0.00069 0.00000 -0.00564 -0.00584 2.10189 A4 2.06153 0.00130 0.00000 0.00719 0.00708 2.06861 A5 2.10127 -0.00101 0.00000 -0.00677 -0.00700 2.09427 A6 2.10774 -0.00069 0.00000 -0.00564 -0.00584 2.10189 A7 2.10313 -0.00057 0.00000 -0.00548 -0.00562 2.09752 A8 1.61883 0.00219 0.00000 0.01621 0.01618 1.63500 A9 2.08863 -0.00021 0.00000 -0.00044 -0.00029 2.08834 A10 1.70249 0.00021 0.00000 0.00132 0.00151 1.70400 A11 2.02196 -0.00083 0.00000 0.00269 0.00266 2.02463 A12 1.74231 0.00169 0.00000 -0.01006 -0.01022 1.73208 A13 2.10313 -0.00057 0.00000 -0.00548 -0.00562 2.09752 A14 1.61883 0.00219 0.00000 0.01621 0.01618 1.63500 A15 2.08863 -0.00021 0.00000 -0.00044 -0.00029 2.08834 A16 1.70249 0.00021 0.00000 0.00132 0.00151 1.70400 A17 2.02196 -0.00083 0.00000 0.00269 0.00266 2.02463 A18 1.74231 0.00169 0.00000 -0.01006 -0.01022 1.73208 A19 1.90321 -0.00750 0.00000 -0.01328 -0.01350 1.88971 A20 2.35367 -0.01734 0.00000 -0.05909 -0.05907 2.29460 A21 2.02630 0.02483 0.00000 0.07241 0.07240 2.09869 A22 1.73817 0.00108 0.00000 -0.00353 -0.00343 1.73474 A23 1.87517 0.00009 0.00000 -0.00486 -0.00481 1.87036 A24 1.56459 0.00157 0.00000 0.00388 0.00389 1.56848 A25 1.86726 0.00215 0.00000 0.00538 0.00526 1.87252 A26 2.10182 -0.00180 0.00000 -0.00679 -0.00677 2.09505 A27 2.19832 -0.00188 0.00000 0.00293 0.00296 2.20128 A28 1.87517 0.00009 0.00000 -0.00486 -0.00481 1.87036 A29 1.73817 0.00108 0.00000 -0.00353 -0.00343 1.73474 A30 1.56459 0.00157 0.00000 0.00388 0.00389 1.56848 A31 1.86726 0.00215 0.00000 0.00538 0.00526 1.87252 A32 2.19832 -0.00188 0.00000 0.00293 0.00296 2.20128 A33 2.10182 -0.00180 0.00000 -0.00679 -0.00677 2.09505 A34 1.90321 -0.00750 0.00000 -0.01328 -0.01350 1.88971 A35 2.35367 -0.01734 0.00000 -0.05909 -0.05907 2.29460 A36 2.02630 0.02483 0.00000 0.07241 0.07240 2.09869 A37 1.88368 0.01064 0.00000 0.01507 0.01483 1.89852 A38 1.92402 0.00082 0.00000 0.00430 0.00430 1.92832 A39 1.87311 -0.00027 0.00000 -0.00870 -0.00869 1.86442 A40 1.98122 -0.00327 0.00000 -0.00745 -0.00750 1.97371 A41 1.85512 -0.00247 0.00000 -0.01111 -0.01115 1.84398 A42 1.92021 0.00249 0.00000 0.01752 0.01746 1.93768 A43 1.90522 0.00269 0.00000 0.00440 0.00439 1.90962 A44 1.98122 -0.00327 0.00000 -0.00745 -0.00750 1.97371 A45 1.92402 0.00082 0.00000 0.00430 0.00430 1.92832 A46 1.87311 -0.00027 0.00000 -0.00870 -0.00869 1.86442 A47 1.92021 0.00249 0.00000 0.01752 0.01746 1.93768 A48 1.90522 0.00269 0.00000 0.00440 0.00439 1.90962 A49 1.85512 -0.00247 0.00000 -0.01111 -0.01115 1.84398 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.97270 -0.00271 0.00000 -0.03508 -0.03516 2.93754 D3 -2.97270 0.00271 0.00000 0.03508 0.03516 -2.93754 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.94891 0.00026 0.00000 -0.00471 -0.00457 -2.95348 D6 -1.19623 0.00175 0.00000 0.00584 0.00606 -1.19016 D7 0.60052 0.00498 0.00000 0.00369 0.00375 0.60427 D8 0.02314 -0.00249 0.00000 -0.04003 -0.04000 -0.01686 D9 1.77582 -0.00101 0.00000 -0.02949 -0.02936 1.74646 D10 -2.71062 0.00223 0.00000 -0.03164 -0.03168 -2.74230 D11 2.94891 -0.00026 0.00000 0.00471 0.00457 2.95348 D12 1.19623 -0.00175 0.00000 -0.00584 -0.00606 1.19016 D13 -0.60052 -0.00498 0.00000 -0.00369 -0.00375 -0.60427 D14 -0.02314 0.00249 0.00000 0.04003 0.04000 0.01686 D15 -1.77582 0.00101 0.00000 0.02949 0.02936 -1.74646 D16 2.71062 -0.00223 0.00000 0.03164 0.03168 2.74230 D17 -2.97898 -0.00053 0.00000 0.00997 0.00993 -2.96905 D18 -1.03602 0.00228 0.00000 0.01294 0.01284 -1.02318 D19 1.19525 0.00090 0.00000 0.01646 0.01640 1.21165 D20 1.18780 -0.00038 0.00000 0.01238 0.01236 1.20016 D21 3.13076 0.00243 0.00000 0.01535 0.01527 -3.13715 D22 -0.92115 0.00105 0.00000 0.01887 0.01883 -0.90232 D23 -0.87152 0.00003 0.00000 0.01165 0.01165 -0.85987 D24 1.07144 0.00283 0.00000 0.01462 0.01456 1.08600 D25 -2.98047 0.00146 0.00000 0.01814 0.01811 -2.96235 D26 0.57463 0.00334 0.00000 -0.00110 -0.00103 0.57360 D27 2.73782 0.00484 0.00000 0.01979 0.01977 2.75759 D28 -1.53213 0.00218 0.00000 0.00402 0.00399 -1.52814 D29 -2.95648 -0.00112 0.00000 -0.01093 -0.01086 -2.96734 D30 -0.79329 0.00038 0.00000 0.00996 0.00994 -0.78335 D31 1.21995 -0.00227 0.00000 -0.00581 -0.00584 1.21411 D32 -1.15155 -0.00021 0.00000 -0.01405 -0.01387 -1.16542 D33 1.01164 0.00129 0.00000 0.00684 0.00693 1.01857 D34 3.02488 -0.00136 0.00000 -0.00893 -0.00885 3.01603 D35 1.03602 -0.00228 0.00000 -0.01294 -0.01284 1.02318 D36 2.97898 0.00053 0.00000 -0.00997 -0.00993 2.96905 D37 -1.19525 -0.00090 0.00000 -0.01646 -0.01640 -1.21165 D38 -3.13076 -0.00243 0.00000 -0.01535 -0.01527 3.13715 D39 -1.18780 0.00038 0.00000 -0.01238 -0.01236 -1.20016 D40 0.92115 -0.00105 0.00000 -0.01887 -0.01883 0.90232 D41 -1.07144 -0.00283 0.00000 -0.01462 -0.01456 -1.08600 D42 0.87152 -0.00003 0.00000 -0.01165 -0.01165 0.85987 D43 2.98047 -0.00146 0.00000 -0.01814 -0.01811 2.96235 D44 -2.73782 -0.00484 0.00000 -0.01979 -0.01977 -2.75759 D45 1.53213 -0.00218 0.00000 -0.00402 -0.00399 1.52814 D46 -0.57463 -0.00334 0.00000 0.00110 0.00103 -0.57360 D47 0.79329 -0.00038 0.00000 -0.00996 -0.00994 0.78335 D48 -1.21995 0.00227 0.00000 0.00581 0.00584 -1.21411 D49 2.95648 0.00112 0.00000 0.01093 0.01086 2.96734 D50 -1.01164 -0.00129 0.00000 -0.00684 -0.00693 -1.01857 D51 -3.02488 0.00136 0.00000 0.00893 0.00885 -3.01603 D52 1.15155 0.00021 0.00000 0.01405 0.01387 1.16542 D53 1.93955 -0.00085 0.00000 -0.02930 -0.02934 1.91021 D54 -0.00964 -0.00204 0.00000 -0.02424 -0.02432 -0.03396 D55 -2.68079 0.00125 0.00000 -0.02837 -0.02831 -2.70910 D56 -1.20486 0.00099 0.00000 -0.00506 -0.00540 -1.21026 D57 3.12915 -0.00020 0.00000 0.00000 -0.00039 3.12876 D58 0.45799 0.00309 0.00000 -0.00413 -0.00438 0.45362 D59 0.01566 0.00341 0.00000 0.03955 0.04004 0.05570 D60 -3.12371 0.00203 0.00000 0.02062 0.01950 -3.10421 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.85308 -0.00215 0.00000 0.00372 0.00366 -1.84941 D63 1.79242 0.00125 0.00000 0.00262 0.00268 1.79510 D64 1.85308 0.00215 0.00000 -0.00372 -0.00366 1.84941 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.63769 0.00340 0.00000 -0.00111 -0.00099 -2.63867 D67 -1.79242 -0.00125 0.00000 -0.00262 -0.00268 -1.79510 D68 2.63769 -0.00340 0.00000 0.00111 0.00099 2.63867 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.93955 0.00085 0.00000 0.02930 0.02934 -1.91021 D71 1.20486 -0.00099 0.00000 0.00506 0.00540 1.21026 D72 0.00964 0.00204 0.00000 0.02424 0.02432 0.03396 D73 -3.12915 0.00020 0.00000 0.00000 0.00039 -3.12876 D74 2.68079 -0.00125 0.00000 0.02837 0.02831 2.70910 D75 -0.45799 -0.00309 0.00000 0.00413 0.00438 -0.45362 D76 -0.01566 -0.00341 0.00000 -0.03955 -0.04004 -0.05570 D77 3.12371 -0.00203 0.00000 -0.02062 -0.01950 3.10421 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.16525 -0.00060 0.00000 -0.01370 -0.01367 -2.17892 D80 2.08856 -0.00059 0.00000 -0.01278 -0.01278 2.07578 D81 2.16525 0.00060 0.00000 0.01370 0.01367 2.17892 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.02937 0.00001 0.00000 0.00091 0.00089 -2.02849 D84 -2.08856 0.00059 0.00000 0.01278 0.01278 -2.07578 D85 2.02937 -0.00001 0.00000 -0.00091 -0.00089 2.02849 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027121 0.000450 NO RMS Force 0.006544 0.000300 NO Maximum Displacement 0.133407 0.001800 NO RMS Displacement 0.031303 0.001200 NO Predicted change in Energy=-1.081611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640912 -2.332732 0.700338 2 6 0 0.640912 -2.332732 -0.700338 3 6 0 -0.143417 -1.393730 -1.365256 4 6 0 -0.143417 -1.393730 1.365256 5 1 0 1.380099 -2.919390 1.245028 6 1 0 1.380099 -2.919390 -1.245028 7 1 0 -0.033496 -1.250533 -2.439930 8 1 0 -0.033496 -1.250533 2.439930 9 6 0 0.251390 1.460465 -1.139792 10 6 0 1.121761 0.348339 -0.700268 11 6 0 1.121761 0.348339 0.700268 12 6 0 0.251390 1.460465 1.139792 13 8 0 -0.286566 2.074504 0.000000 14 1 0 1.925192 0.005026 -1.337944 15 1 0 1.925192 0.005026 1.337944 16 8 0 -0.043512 1.856066 2.238146 17 8 0 -0.043512 1.856066 -2.238146 18 6 0 -1.465220 -0.972722 0.773970 19 1 0 -1.767758 0.006090 1.167664 20 1 0 -2.220351 -1.686799 1.140230 21 6 0 -1.465220 -0.972722 -0.773970 22 1 0 -1.767758 0.006090 -1.167664 23 1 0 -2.220351 -1.686799 -1.140230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400676 0.000000 3 C 2.400745 1.392484 0.000000 4 C 1.392484 2.400745 2.730512 0.000000 5 H 1.089611 2.162179 3.385606 2.159443 0.000000 6 H 2.162179 1.089611 2.159443 3.385606 2.490057 7 H 3.389287 2.156887 1.089731 3.809466 4.285120 8 H 2.156887 3.389287 3.809466 1.089731 2.492213 9 C 4.233929 3.838384 2.890179 3.818058 5.113168 10 C 3.062851 2.723850 2.253373 2.983599 3.811688 11 C 2.723850 3.062851 2.983599 2.253373 3.322883 12 C 3.838384 4.233929 3.818058 2.890179 4.524178 13 O 4.557896 4.557896 3.730022 3.730022 5.409884 14 H 3.356945 2.742449 2.497280 3.680074 3.939680 15 H 2.742449 3.356945 3.680074 2.497280 2.976234 16 O 4.514346 5.162282 4.853417 3.366466 5.081135 17 O 5.162282 4.514346 3.366466 4.853417 6.079815 18 C 2.508155 2.908437 2.549647 1.507989 3.479549 19 H 3.389716 3.842032 3.318684 2.153374 4.298072 20 H 2.966068 3.462910 3.267568 2.109545 3.807034 21 C 2.908437 2.508155 1.507989 2.549647 3.995212 22 H 3.842032 3.389716 2.153374 3.318684 4.928339 23 H 3.462910 2.966068 2.109545 3.267568 4.491323 6 7 8 9 10 6 H 0.000000 7 H 2.492213 0.000000 8 H 4.285120 4.879860 0.000000 9 C 4.524178 3.020104 4.499454 0.000000 10 C 3.322883 2.630102 3.708349 1.479038 0.000000 11 C 3.811688 3.708349 2.630102 2.319524 1.400535 12 C 5.113168 4.499454 3.020104 2.279585 2.319524 13 O 5.409884 4.131969 4.131969 1.401987 2.335253 14 H 2.976234 2.574346 4.436802 2.226921 1.081663 15 H 3.939680 4.436802 2.574346 3.325521 2.217582 16 O 6.079815 5.615644 3.113161 3.413786 3.502196 17 O 5.081135 3.113161 5.615644 1.204097 2.448709 18 C 3.995212 3.529329 2.214145 3.539723 3.257460 19 H 4.928339 4.195414 2.491069 3.393600 3.457690 20 H 4.491323 4.217844 2.581062 4.605787 4.324226 21 C 3.479549 2.214145 3.529329 3.000163 2.905702 22 H 4.298072 2.491069 4.195414 2.488562 2.947018 23 H 3.807034 2.581062 4.217844 4.001846 3.937647 11 12 13 14 15 11 C 0.000000 12 C 1.479038 0.000000 13 O 2.335253 1.401987 0.000000 14 H 2.217582 3.325521 3.311299 0.000000 15 H 1.081663 2.226921 3.311299 2.675887 0.000000 16 O 2.448709 1.204097 2.261877 4.482250 2.848247 17 O 3.502196 3.413786 2.261877 2.848247 4.482250 18 C 2.905702 3.000163 3.357654 4.112306 3.573367 19 H 2.947018 2.488562 2.799233 4.462729 3.696873 20 H 3.937647 4.001846 4.380302 5.117532 4.481839 21 C 3.257460 3.539723 3.357654 3.573367 4.112306 22 H 3.457690 3.393600 2.799233 3.696873 4.462729 23 H 4.324226 4.605787 4.380302 4.481839 5.117532 16 17 18 19 20 16 O 0.000000 17 O 4.476293 0.000000 18 C 3.488137 4.369913 0.000000 19 H 2.746154 4.242049 1.097541 0.000000 20 H 4.300690 5.357606 1.101941 1.752560 0.000000 21 C 4.369913 3.488137 1.547940 2.195346 2.178139 22 H 4.242049 2.746154 2.195346 2.335329 2.897773 23 H 5.357606 4.300690 2.178139 2.897773 2.280460 21 22 23 21 C 0.000000 22 H 1.097541 0.000000 23 H 1.101941 1.752560 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693292 2.315518 0.700338 2 6 0 -0.693292 2.315518 -0.700338 3 6 0 0.113871 1.396070 -1.365256 4 6 0 0.113871 1.396070 1.365256 5 1 0 -1.446671 2.883836 1.245028 6 1 0 -1.446671 2.883836 -1.245028 7 1 0 0.007501 1.250215 -2.439930 8 1 0 0.007501 1.250215 2.439930 9 6 0 -0.210690 -1.466964 -1.139792 10 6 0 -1.108123 -0.376559 -0.700268 11 6 0 -1.108123 -0.376559 0.700268 12 6 0 -0.210690 -1.466964 1.139792 13 8 0 0.342191 -2.067600 0.000000 14 1 0 -1.919746 -0.053090 -1.337944 15 1 0 -1.919746 -0.053090 1.337944 16 8 0 0.093844 -1.855200 2.238146 17 8 0 0.093844 -1.855200 -2.238146 18 6 0 1.445619 1.007665 0.773970 19 1 0 1.772115 0.036582 1.167664 20 1 0 2.182977 1.740080 1.140230 21 6 0 1.445619 1.007665 -0.773970 22 1 0 1.772115 0.036582 -1.167664 23 1 0 2.182977 1.740080 -1.140230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020093 0.8700048 0.6677813 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.1274790526 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.21D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exo\exo TS 631 NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000000 0.000000 -0.009543 Ang= -1.09 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678115142 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001612828 -0.006659341 -0.000697883 2 6 -0.001612828 -0.006659341 0.000697883 3 6 0.004647201 0.004528701 -0.001791323 4 6 0.004647201 0.004528701 0.001791323 5 1 0.000090028 0.001934984 -0.000864581 6 1 0.000090028 0.001934984 0.000864581 7 1 -0.000435097 -0.001936609 0.001325769 8 1 -0.000435097 -0.001936609 -0.001325769 9 6 -0.001413235 0.007841363 -0.001616484 10 6 -0.000722555 -0.001476222 -0.003227286 11 6 -0.000722555 -0.001476222 0.003227286 12 6 -0.001413235 0.007841363 0.001616484 13 8 0.001093116 -0.007029349 0.000000000 14 1 -0.000347362 0.002869680 0.000613135 15 1 -0.000347362 0.002869680 -0.000613135 16 8 0.003121917 -0.003598352 -0.000607240 17 8 0.003121917 -0.003598352 0.000607240 18 6 -0.005332647 0.001492976 0.004316632 19 1 -0.000278031 -0.003138799 0.000346582 20 1 0.001736051 0.001656293 -0.000381802 21 6 -0.005332647 0.001492976 -0.004316632 22 1 -0.000278031 -0.003138799 -0.000346582 23 1 0.001736051 0.001656293 0.000381802 ------------------------------------------------------------------- Cartesian Forces: Max 0.007841363 RMS 0.002970925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005525553 RMS 0.001337170 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 --- -0.03077 0.00105 0.00214 0.00514 0.00922 Eigenvalues --- 0.01415 0.01416 0.01464 0.01646 0.01775 Eigenvalues --- 0.02070 0.02358 0.02936 0.03444 0.03474 Eigenvalues --- 0.03620 0.03864 0.03915 0.04117 0.04347 Eigenvalues --- 0.04693 0.04705 0.05172 0.05344 0.07035 Eigenvalues --- 0.07325 0.07616 0.07884 0.08387 0.09070 Eigenvalues --- 0.10571 0.10902 0.11845 0.11963 0.12740 Eigenvalues --- 0.12899 0.14979 0.17881 0.18299 0.22923 Eigenvalues --- 0.24141 0.26515 0.26793 0.27319 0.27720 Eigenvalues --- 0.28061 0.29043 0.29342 0.29402 0.31243 Eigenvalues --- 0.31823 0.32920 0.32970 0.33389 0.33423 Eigenvalues --- 0.34727 0.34898 0.35271 0.40119 0.41376 Eigenvalues --- 0.44526 0.80626 0.82209 Eigenvectors required to have negative eigenvalues: R10 R7 D68 D66 D13 1 0.55103 0.55103 0.14838 -0.14838 0.14035 D7 D16 D10 D26 D46 1 -0.14035 0.13570 -0.13570 -0.13412 0.13412 RFO step: Lambda0=6.199866029D-05 Lambda=-2.27012672D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01929598 RMS(Int)= 0.00037617 Iteration 2 RMS(Cart)= 0.00043436 RMS(Int)= 0.00013798 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00013798 ClnCor: largest displacement from symmetrization is 3.16D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64689 -0.00120 0.00000 0.00441 0.00451 2.65140 R2 2.63141 0.00250 0.00000 -0.00218 -0.00214 2.62928 R3 2.05907 -0.00141 0.00000 -0.00372 -0.00372 2.05535 R4 2.63141 0.00250 0.00000 -0.00218 -0.00214 2.62928 R5 2.05907 -0.00141 0.00000 -0.00372 -0.00372 2.05535 R6 2.05929 -0.00161 0.00000 -0.00440 -0.00440 2.05490 R7 4.25826 0.00237 0.00000 0.05980 0.05981 4.31807 R8 2.84969 0.00336 0.00000 0.01158 0.01153 2.86121 R9 2.05929 -0.00161 0.00000 -0.00440 -0.00440 2.05490 R10 4.25826 0.00237 0.00000 0.05980 0.05981 4.31807 R11 2.84969 0.00336 0.00000 0.01158 0.01153 2.86121 R12 2.79498 -0.00108 0.00000 0.00045 0.00046 2.79543 R13 2.64937 -0.00011 0.00000 -0.00416 -0.00417 2.64520 R14 2.27541 -0.00250 0.00000 -0.00308 -0.00308 2.27234 R15 2.64663 0.00181 0.00000 -0.00507 -0.00502 2.64161 R16 2.04405 -0.00153 0.00000 -0.00293 -0.00293 2.04112 R17 2.79498 -0.00108 0.00000 0.00045 0.00046 2.79543 R18 2.04405 -0.00153 0.00000 -0.00293 -0.00293 2.04112 R19 2.64937 -0.00011 0.00000 -0.00416 -0.00417 2.64520 R20 2.27541 -0.00250 0.00000 -0.00308 -0.00308 2.27234 R21 2.07405 -0.00260 0.00000 -0.00685 -0.00685 2.06720 R22 2.08237 -0.00239 0.00000 -0.00717 -0.00717 2.07519 R23 2.92518 0.00418 0.00000 0.01807 0.01794 2.94312 R24 2.07405 -0.00260 0.00000 -0.00685 -0.00685 2.06720 R25 2.08237 -0.00239 0.00000 -0.00717 -0.00717 2.07519 A1 2.06861 0.00029 0.00000 0.00109 0.00099 2.06960 A2 2.09427 -0.00026 0.00000 -0.00543 -0.00588 2.08840 A3 2.10189 -0.00025 0.00000 -0.00409 -0.00453 2.09737 A4 2.06861 0.00029 0.00000 0.00109 0.00099 2.06960 A5 2.09427 -0.00026 0.00000 -0.00543 -0.00588 2.08840 A6 2.10189 -0.00025 0.00000 -0.00409 -0.00453 2.09737 A7 2.09752 -0.00027 0.00000 -0.00874 -0.00898 2.08854 A8 1.63500 0.00111 0.00000 0.01621 0.01619 1.65119 A9 2.08834 -0.00027 0.00000 -0.00475 -0.00476 2.08358 A10 1.70400 0.00015 0.00000 0.01196 0.01204 1.71603 A11 2.02463 -0.00013 0.00000 0.00234 0.00215 2.02678 A12 1.73208 0.00037 0.00000 -0.00100 -0.00095 1.73113 A13 2.09752 -0.00027 0.00000 -0.00874 -0.00898 2.08854 A14 1.63500 0.00111 0.00000 0.01621 0.01619 1.65119 A15 2.08834 -0.00027 0.00000 -0.00475 -0.00476 2.08358 A16 1.70400 0.00015 0.00000 0.01196 0.01204 1.71603 A17 2.02463 -0.00013 0.00000 0.00234 0.00215 2.02678 A18 1.73208 0.00037 0.00000 -0.00100 -0.00095 1.73113 A19 1.88971 -0.00172 0.00000 -0.00339 -0.00391 1.88580 A20 2.29460 -0.00382 0.00000 -0.01770 -0.01744 2.27716 A21 2.09869 0.00553 0.00000 0.02101 0.02127 2.11996 A22 1.73474 0.00051 0.00000 -0.00103 -0.00091 1.73383 A23 1.87036 -0.00008 0.00000 -0.00281 -0.00282 1.86755 A24 1.56848 0.00066 0.00000 0.01585 0.01581 1.58429 A25 1.87252 0.00045 0.00000 0.00026 0.00001 1.87253 A26 2.09505 -0.00063 0.00000 -0.01230 -0.01221 2.08284 A27 2.20128 -0.00041 0.00000 0.00470 0.00473 2.20601 A28 1.87036 -0.00008 0.00000 -0.00281 -0.00282 1.86755 A29 1.73474 0.00051 0.00000 -0.00103 -0.00091 1.73383 A30 1.56848 0.00066 0.00000 0.01585 0.01581 1.58429 A31 1.87252 0.00045 0.00000 0.00026 0.00001 1.87253 A32 2.20128 -0.00041 0.00000 0.00470 0.00473 2.20601 A33 2.09505 -0.00063 0.00000 -0.01230 -0.01221 2.08284 A34 1.88971 -0.00172 0.00000 -0.00339 -0.00391 1.88580 A35 2.29460 -0.00382 0.00000 -0.01770 -0.01744 2.27716 A36 2.09869 0.00553 0.00000 0.02101 0.02127 2.11996 A37 1.89852 0.00243 0.00000 0.00216 0.00135 1.89987 A38 1.92832 0.00025 0.00000 0.00515 0.00512 1.93343 A39 1.86442 -0.00015 0.00000 -0.00627 -0.00630 1.85812 A40 1.97371 -0.00082 0.00000 -0.00378 -0.00378 1.96993 A41 1.84398 -0.00064 0.00000 -0.00431 -0.00429 1.83969 A42 1.93768 0.00075 0.00000 0.01071 0.01070 1.94837 A43 1.90962 0.00060 0.00000 -0.00237 -0.00241 1.90721 A44 1.97371 -0.00082 0.00000 -0.00378 -0.00378 1.96993 A45 1.92832 0.00025 0.00000 0.00515 0.00512 1.93343 A46 1.86442 -0.00015 0.00000 -0.00627 -0.00630 1.85812 A47 1.93768 0.00075 0.00000 0.01071 0.01070 1.94837 A48 1.90962 0.00060 0.00000 -0.00237 -0.00241 1.90721 A49 1.84398 -0.00064 0.00000 -0.00431 -0.00429 1.83969 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.93754 -0.00125 0.00000 -0.04663 -0.04664 2.89090 D3 -2.93754 0.00125 0.00000 0.04663 0.04664 -2.89090 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.95348 -0.00014 0.00000 -0.01532 -0.01515 -2.96863 D6 -1.19016 0.00066 0.00000 0.00692 0.00696 -1.18321 D7 0.60427 0.00170 0.00000 0.01453 0.01455 0.61881 D8 -0.01686 -0.00139 0.00000 -0.06232 -0.06219 -0.07906 D9 1.74646 -0.00059 0.00000 -0.04008 -0.04009 1.70637 D10 -2.74230 0.00045 0.00000 -0.03247 -0.03250 -2.77479 D11 2.95348 0.00014 0.00000 0.01532 0.01515 2.96863 D12 1.19016 -0.00066 0.00000 -0.00692 -0.00696 1.18321 D13 -0.60427 -0.00170 0.00000 -0.01453 -0.01455 -0.61881 D14 0.01686 0.00139 0.00000 0.06232 0.06219 0.07906 D15 -1.74646 0.00059 0.00000 0.04008 0.04009 -1.70637 D16 2.74230 -0.00045 0.00000 0.03247 0.03250 2.77479 D17 -2.96905 0.00006 0.00000 0.00790 0.00805 -2.96100 D18 -1.02318 0.00073 0.00000 0.00693 0.00686 -1.01632 D19 1.21165 0.00053 0.00000 0.01750 0.01751 1.22916 D20 1.20016 0.00010 0.00000 0.01180 0.01186 1.21202 D21 -3.13715 0.00076 0.00000 0.01083 0.01067 -3.12648 D22 -0.90232 0.00057 0.00000 0.02139 0.02132 -0.88100 D23 -0.85987 0.00010 0.00000 0.00654 0.00673 -0.85314 D24 1.08600 0.00077 0.00000 0.00557 0.00555 1.09155 D25 -2.96235 0.00057 0.00000 0.01614 0.01619 -2.94616 D26 0.57360 0.00127 0.00000 0.01217 0.01218 0.58578 D27 2.75759 0.00183 0.00000 0.02753 0.02754 2.78513 D28 -1.52814 0.00112 0.00000 0.02159 0.02158 -1.50655 D29 -2.96734 -0.00053 0.00000 -0.01896 -0.01901 -2.98635 D30 -0.78335 0.00003 0.00000 -0.00360 -0.00364 -0.78699 D31 1.21411 -0.00068 0.00000 -0.00954 -0.00960 1.20451 D32 -1.16542 -0.00019 0.00000 -0.00511 -0.00507 -1.17049 D33 1.01857 0.00037 0.00000 0.01025 0.01029 1.02886 D34 3.01603 -0.00034 0.00000 0.00431 0.00433 3.02036 D35 1.02318 -0.00073 0.00000 -0.00693 -0.00686 1.01632 D36 2.96905 -0.00006 0.00000 -0.00790 -0.00805 2.96100 D37 -1.21165 -0.00053 0.00000 -0.01750 -0.01751 -1.22916 D38 3.13715 -0.00076 0.00000 -0.01083 -0.01067 3.12648 D39 -1.20016 -0.00010 0.00000 -0.01180 -0.01186 -1.21202 D40 0.90232 -0.00057 0.00000 -0.02139 -0.02132 0.88100 D41 -1.08600 -0.00077 0.00000 -0.00557 -0.00555 -1.09155 D42 0.85987 -0.00010 0.00000 -0.00654 -0.00673 0.85314 D43 2.96235 -0.00057 0.00000 -0.01614 -0.01619 2.94616 D44 -2.75759 -0.00183 0.00000 -0.02753 -0.02754 -2.78513 D45 1.52814 -0.00112 0.00000 -0.02159 -0.02158 1.50655 D46 -0.57360 -0.00127 0.00000 -0.01217 -0.01218 -0.58578 D47 0.78335 -0.00003 0.00000 0.00360 0.00364 0.78699 D48 -1.21411 0.00068 0.00000 0.00954 0.00960 -1.20451 D49 2.96734 0.00053 0.00000 0.01896 0.01901 2.98635 D50 -1.01857 -0.00037 0.00000 -0.01025 -0.01029 -1.02886 D51 -3.01603 0.00034 0.00000 -0.00431 -0.00433 -3.02036 D52 1.16542 0.00019 0.00000 0.00511 0.00507 1.17049 D53 1.91021 -0.00065 0.00000 -0.04212 -0.04208 1.86813 D54 -0.03396 -0.00089 0.00000 -0.03872 -0.03865 -0.07261 D55 -2.70910 0.00029 0.00000 -0.02680 -0.02681 -2.73591 D56 -1.21026 -0.00006 0.00000 -0.03802 -0.03803 -1.24828 D57 3.12876 -0.00031 0.00000 -0.03462 -0.03460 3.09416 D58 0.45362 0.00088 0.00000 -0.02270 -0.02275 0.43087 D59 0.05570 0.00155 0.00000 0.06363 0.06366 0.11936 D60 -3.10421 0.00093 0.00000 0.05957 0.05952 -3.04469 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.84941 -0.00072 0.00000 0.00221 0.00218 -1.84724 D63 1.79510 0.00061 0.00000 0.02104 0.02108 1.81618 D64 1.84941 0.00072 0.00000 -0.00221 -0.00218 1.84724 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.63867 0.00133 0.00000 0.01883 0.01891 -2.61977 D67 -1.79510 -0.00061 0.00000 -0.02104 -0.02108 -1.81618 D68 2.63867 -0.00133 0.00000 -0.01883 -0.01891 2.61977 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.91021 0.00065 0.00000 0.04212 0.04208 -1.86813 D71 1.21026 0.00006 0.00000 0.03802 0.03803 1.24828 D72 0.03396 0.00089 0.00000 0.03872 0.03865 0.07261 D73 -3.12876 0.00031 0.00000 0.03462 0.03460 -3.09416 D74 2.70910 -0.00029 0.00000 0.02680 0.02681 2.73591 D75 -0.45362 -0.00088 0.00000 0.02270 0.02275 -0.43087 D76 -0.05570 -0.00155 0.00000 -0.06363 -0.06366 -0.11936 D77 3.10421 -0.00093 0.00000 -0.05957 -0.05952 3.04469 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.17892 -0.00029 0.00000 -0.01238 -0.01239 -2.19131 D80 2.07578 -0.00031 0.00000 -0.01193 -0.01193 2.06385 D81 2.17892 0.00029 0.00000 0.01238 0.01239 2.19131 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.02849 -0.00002 0.00000 0.00045 0.00046 -2.02802 D84 -2.07578 0.00031 0.00000 0.01193 0.01193 -2.06385 D85 2.02849 0.00002 0.00000 -0.00045 -0.00046 2.02802 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005526 0.000450 NO RMS Force 0.001337 0.000300 NO Maximum Displacement 0.080714 0.001800 NO RMS Displacement 0.019302 0.001200 NO Predicted change in Energy=-1.180315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620103 -2.353411 0.701531 2 6 0 0.620103 -2.353411 -0.701531 3 6 0 -0.147378 -1.402711 -1.367120 4 6 0 -0.147378 -1.402711 1.367120 5 1 0 1.377688 -2.918576 1.239693 6 1 0 1.377688 -2.918576 -1.239693 7 1 0 -0.038019 -1.279296 -2.441949 8 1 0 -0.038019 -1.279296 2.441949 9 6 0 0.258571 1.476500 -1.138548 10 6 0 1.133498 0.367665 -0.698940 11 6 0 1.133498 0.367665 0.698940 12 6 0 0.258571 1.476500 1.138548 13 8 0 -0.318085 2.051444 0.000000 14 1 0 1.940607 0.044413 -1.339823 15 1 0 1.940607 0.044413 1.339823 16 8 0 -0.000801 1.875232 2.242934 17 8 0 -0.000801 1.875232 -2.242934 18 6 0 -1.475547 -0.975845 0.778716 19 1 0 -1.785312 -0.007313 1.182010 20 1 0 -2.222049 -1.695048 1.141215 21 6 0 -1.475547 -0.975845 -0.778716 22 1 0 -1.785312 -0.007313 -1.182010 23 1 0 -2.222049 -1.695048 -1.141215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403061 0.000000 3 C 2.402535 1.391354 0.000000 4 C 1.391354 2.402535 2.734240 0.000000 5 H 1.087642 2.159096 3.379223 2.154045 0.000000 6 H 2.159096 1.087642 2.154045 3.379223 2.479386 7 H 3.386490 2.148466 1.087404 3.812636 4.271528 8 H 2.148466 3.386490 3.812636 1.087404 2.477274 9 C 4.264366 3.871680 2.916658 3.838362 5.121050 10 C 3.103087 2.769086 2.285025 3.007238 3.823259 11 C 2.769086 3.103087 3.007238 2.285025 3.339375 12 C 3.871680 4.264366 3.838362 2.916658 4.536447 13 O 4.557971 4.557971 3.718783 3.718783 5.395701 14 H 3.414736 2.810820 2.540590 3.712330 3.968638 15 H 2.810820 3.414736 3.712330 2.540590 3.017650 16 O 4.543443 5.190069 4.878410 3.396093 5.087959 17 O 5.190069 4.543443 3.396093 4.878410 6.083545 18 C 2.509063 2.912142 2.559465 1.514090 3.482478 19 H 3.394268 3.852003 3.335870 2.159683 4.299227 20 H 2.950354 3.450649 3.268251 2.107310 3.803265 21 C 2.912142 2.509063 1.514090 2.559465 3.998641 22 H 3.852003 3.394268 2.159683 3.335870 4.934032 23 H 3.450649 2.950354 2.107310 3.268251 4.485961 6 7 8 9 10 6 H 0.000000 7 H 2.477274 0.000000 8 H 4.271528 4.883897 0.000000 9 C 4.536447 3.062879 4.527950 0.000000 10 C 3.339375 2.668897 3.734985 1.479280 0.000000 11 C 3.823259 3.734985 2.668897 2.317623 1.397880 12 C 5.121050 4.527950 3.062879 2.277096 2.317623 13 O 5.395701 4.139490 4.139490 1.399780 2.330392 14 H 3.017650 2.623328 4.468665 2.218249 1.080114 15 H 3.968638 4.468665 2.623328 3.320006 2.216410 16 O 6.083545 5.648058 3.161018 3.414774 3.494856 17 O 5.087959 3.161018 5.648058 1.202468 2.437891 18 C 3.998641 3.539951 2.219214 3.563294 3.285667 19 H 4.934032 4.219485 2.501683 3.429891 3.492569 20 H 4.485961 4.216859 2.575799 4.627041 4.347488 21 C 3.482478 2.219214 3.539951 3.025003 2.935728 22 H 4.299227 2.501683 4.219485 2.526074 2.982184 23 H 3.803265 2.575799 4.216859 4.026437 3.963595 11 12 13 14 15 11 C 0.000000 12 C 1.479280 0.000000 13 O 2.330392 1.399780 0.000000 14 H 2.216410 3.320006 3.305297 0.000000 15 H 1.080114 2.218249 3.305297 2.679646 0.000000 16 O 2.437891 1.202468 2.272108 4.467338 2.817192 17 O 3.494856 3.414774 2.272108 2.817192 4.467338 18 C 2.935728 3.025003 3.333257 4.147198 3.609138 19 H 2.982184 2.526074 2.790768 4.499421 3.729619 20 H 3.963595 4.026437 4.354728 5.148687 4.515847 21 C 3.285667 3.563294 3.333257 3.609138 4.147198 22 H 3.492569 3.429891 2.790768 3.729619 4.499421 23 H 4.347488 4.627041 4.354728 4.515847 5.148687 16 17 18 19 20 16 O 0.000000 17 O 4.485868 0.000000 18 C 3.528095 4.408389 0.000000 19 H 2.802502 4.296359 1.093917 0.000000 20 H 4.346795 5.397528 1.098145 1.743804 0.000000 21 C 4.408389 3.528095 1.557433 2.208723 2.181892 22 H 4.296359 2.802502 2.208723 2.364020 2.904576 23 H 5.397528 4.346795 2.181892 2.904576 2.282430 21 22 23 21 C 0.000000 22 H 1.093917 0.000000 23 H 1.098145 1.743804 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700876 2.329313 0.701531 2 6 0 -0.700876 2.329313 -0.701531 3 6 0 0.101695 1.408043 -1.367120 4 6 0 0.101695 1.408043 1.367120 5 1 0 -1.479109 2.865690 1.239693 6 1 0 -1.479109 2.865690 -1.239693 7 1 0 -0.002962 1.280616 -2.441949 8 1 0 -0.002962 1.280616 2.441949 9 6 0 -0.196066 -1.484359 -1.138548 10 6 0 -1.111934 -0.409091 -0.698940 11 6 0 -1.111934 -0.409091 0.698940 12 6 0 -0.196066 -1.484359 1.138548 13 8 0 0.401731 -2.037288 0.000000 14 1 0 -1.930590 -0.116315 -1.339823 15 1 0 -1.930590 -0.116315 1.339823 16 8 0 0.078066 -1.873090 2.242934 17 8 0 0.078066 -1.873090 -2.242934 18 6 0 1.444928 1.031252 0.778716 19 1 0 1.790773 0.075010 1.182010 20 1 0 2.163953 1.777926 1.141215 21 6 0 1.444928 1.031252 -0.778716 22 1 0 1.790773 0.075010 -1.182010 23 1 0 2.163953 1.777926 -1.141215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961546 0.8599489 0.6619107 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6604293131 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.44D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exo\exo TS 631 NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 -0.004541 Ang= -0.52 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679297065 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000093896 -0.000589765 -0.000171744 2 6 -0.000093896 -0.000589765 0.000171744 3 6 0.000271072 0.000506712 0.000071059 4 6 0.000271072 0.000506712 -0.000071059 5 1 0.000021386 -0.000033422 0.000015164 6 1 0.000021386 -0.000033422 -0.000015164 7 1 -0.000060808 -0.000089957 -0.000045625 8 1 -0.000060808 -0.000089957 0.000045625 9 6 -0.000141046 0.000118374 -0.000558968 10 6 0.000047938 -0.000139017 -0.000580509 11 6 0.000047938 -0.000139017 0.000580509 12 6 -0.000141046 0.000118374 0.000558968 13 8 -0.000170750 0.000159119 0.000000000 14 1 0.000104735 0.000377964 0.000056089 15 1 0.000104735 0.000377964 -0.000056089 16 8 0.000266795 -0.000103605 -0.000396109 17 8 0.000266795 -0.000103605 0.000396109 18 6 -0.000415406 0.000100511 0.000472906 19 1 0.000014816 -0.000280510 -0.000005761 20 1 0.000069789 0.000053156 -0.000087220 21 6 -0.000415406 0.000100511 -0.000472906 22 1 0.000014816 -0.000280510 0.000005761 23 1 0.000069789 0.000053156 0.000087220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589765 RMS 0.000261857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456304 RMS 0.000127235 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 --- -0.03039 0.00105 0.00214 0.00514 0.00999 Eigenvalues --- 0.01415 0.01464 0.01470 0.01700 0.01775 Eigenvalues --- 0.02070 0.02357 0.02890 0.03431 0.03473 Eigenvalues --- 0.03619 0.03894 0.03914 0.04115 0.04348 Eigenvalues --- 0.04685 0.04704 0.05171 0.05342 0.06888 Eigenvalues --- 0.07322 0.07615 0.07858 0.08386 0.09061 Eigenvalues --- 0.10570 0.10894 0.11821 0.11916 0.12734 Eigenvalues --- 0.12889 0.14975 0.17876 0.18297 0.22889 Eigenvalues --- 0.24119 0.26508 0.26792 0.27300 0.27719 Eigenvalues --- 0.28042 0.29035 0.29322 0.29401 0.31254 Eigenvalues --- 0.31824 0.32912 0.32970 0.33391 0.33423 Eigenvalues --- 0.34700 0.34898 0.35199 0.40115 0.41362 Eigenvalues --- 0.44492 0.80623 0.82180 Eigenvectors required to have negative eigenvalues: R7 R10 D68 D66 D13 1 0.55356 0.55356 0.14839 -0.14839 0.13945 D7 D46 D26 D16 D10 1 -0.13945 0.13303 -0.13303 0.13103 -0.13103 RFO step: Lambda0=9.416569168D-07 Lambda=-2.59588988D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00302868 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 8.60D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65140 -0.00008 0.00000 0.00075 0.00075 2.65216 R2 2.62928 0.00042 0.00000 -0.00005 -0.00005 2.62923 R3 2.05535 0.00004 0.00000 0.00013 0.00013 2.05548 R4 2.62928 0.00042 0.00000 -0.00005 -0.00005 2.62923 R5 2.05535 0.00004 0.00000 0.00013 0.00013 2.05548 R6 2.05490 0.00003 0.00000 0.00014 0.00014 2.05503 R7 4.31807 0.00037 0.00000 0.00967 0.00967 4.32774 R8 2.86121 0.00022 0.00000 0.00081 0.00081 2.86202 R9 2.05490 0.00003 0.00000 0.00014 0.00014 2.05503 R10 4.31807 0.00037 0.00000 0.00967 0.00967 4.32774 R11 2.86121 0.00022 0.00000 0.00081 0.00081 2.86202 R12 2.79543 0.00002 0.00000 0.00030 0.00030 2.79574 R13 2.64520 0.00026 0.00000 0.00086 0.00086 2.64606 R14 2.27234 -0.00046 0.00000 -0.00064 -0.00064 2.27169 R15 2.64161 0.00045 0.00000 -0.00003 -0.00003 2.64158 R16 2.04112 -0.00007 0.00000 0.00000 0.00000 2.04112 R17 2.79543 0.00002 0.00000 0.00030 0.00030 2.79574 R18 2.04112 -0.00007 0.00000 0.00000 0.00000 2.04112 R19 2.64520 0.00026 0.00000 0.00086 0.00086 2.64606 R20 2.27234 -0.00046 0.00000 -0.00064 -0.00064 2.27169 R21 2.06720 -0.00025 0.00000 -0.00080 -0.00080 2.06641 R22 2.07519 -0.00011 0.00000 -0.00039 -0.00039 2.07480 R23 2.94312 0.00028 0.00000 0.00175 0.00175 2.94487 R24 2.06720 -0.00025 0.00000 -0.00080 -0.00080 2.06641 R25 2.07519 -0.00011 0.00000 -0.00039 -0.00039 2.07480 A1 2.06960 -0.00001 0.00000 -0.00002 -0.00002 2.06958 A2 2.08840 -0.00002 0.00000 -0.00024 -0.00024 2.08816 A3 2.09737 0.00002 0.00000 0.00008 0.00008 2.09745 A4 2.06960 -0.00001 0.00000 -0.00002 -0.00002 2.06958 A5 2.08840 -0.00002 0.00000 -0.00024 -0.00024 2.08816 A6 2.09737 0.00002 0.00000 0.00008 0.00008 2.09745 A7 2.08854 0.00000 0.00000 -0.00044 -0.00044 2.08810 A8 1.65119 0.00020 0.00000 0.00269 0.00269 1.65388 A9 2.08358 -0.00006 0.00000 -0.00077 -0.00077 2.08282 A10 1.71603 -0.00001 0.00000 0.00077 0.00077 1.71681 A11 2.02678 -0.00003 0.00000 -0.00018 -0.00018 2.02660 A12 1.73113 0.00002 0.00000 -0.00030 -0.00030 1.73083 A13 2.08854 0.00000 0.00000 -0.00044 -0.00044 2.08810 A14 1.65119 0.00020 0.00000 0.00269 0.00269 1.65388 A15 2.08358 -0.00006 0.00000 -0.00077 -0.00077 2.08282 A16 1.71603 -0.00001 0.00000 0.00077 0.00077 1.71681 A17 2.02678 -0.00003 0.00000 -0.00018 -0.00018 2.02660 A18 1.73113 0.00002 0.00000 -0.00030 -0.00030 1.73083 A19 1.88580 0.00000 0.00000 0.00006 0.00006 1.88586 A20 2.27716 -0.00009 0.00000 -0.00049 -0.00050 2.27666 A21 2.11996 0.00009 0.00000 0.00052 0.00052 2.12048 A22 1.73383 0.00007 0.00000 -0.00078 -0.00078 1.73305 A23 1.86755 -0.00005 0.00000 -0.00060 -0.00060 1.86695 A24 1.58429 0.00013 0.00000 0.00344 0.00344 1.58773 A25 1.87253 -0.00001 0.00000 0.00004 0.00004 1.87257 A26 2.08284 -0.00005 0.00000 -0.00145 -0.00145 2.08139 A27 2.20601 -0.00003 0.00000 0.00010 0.00009 2.20610 A28 1.86755 -0.00005 0.00000 -0.00060 -0.00060 1.86695 A29 1.73383 0.00007 0.00000 -0.00078 -0.00078 1.73305 A30 1.58429 0.00013 0.00000 0.00344 0.00344 1.58773 A31 1.87253 -0.00001 0.00000 0.00004 0.00004 1.87257 A32 2.20601 -0.00003 0.00000 0.00010 0.00009 2.20610 A33 2.08284 -0.00005 0.00000 -0.00145 -0.00145 2.08139 A34 1.88580 0.00000 0.00000 0.00006 0.00006 1.88586 A35 2.27716 -0.00009 0.00000 -0.00049 -0.00050 2.27666 A36 2.11996 0.00009 0.00000 0.00052 0.00052 2.12048 A37 1.89987 0.00001 0.00000 -0.00068 -0.00068 1.89919 A38 1.93343 0.00000 0.00000 0.00066 0.00066 1.93409 A39 1.85812 0.00002 0.00000 -0.00045 -0.00045 1.85767 A40 1.96993 -0.00003 0.00000 -0.00033 -0.00033 1.96960 A41 1.83969 -0.00002 0.00000 0.00016 0.00016 1.83985 A42 1.94837 0.00004 0.00000 0.00087 0.00087 1.94924 A43 1.90721 -0.00001 0.00000 -0.00099 -0.00099 1.90622 A44 1.96993 -0.00003 0.00000 -0.00033 -0.00033 1.96960 A45 1.93343 0.00000 0.00000 0.00066 0.00066 1.93409 A46 1.85812 0.00002 0.00000 -0.00045 -0.00045 1.85767 A47 1.94837 0.00004 0.00000 0.00087 0.00087 1.94924 A48 1.90721 -0.00001 0.00000 -0.00099 -0.00099 1.90622 A49 1.83969 -0.00002 0.00000 0.00016 0.00016 1.83985 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.89090 -0.00005 0.00000 -0.00076 -0.00076 2.89015 D3 -2.89090 0.00005 0.00000 0.00076 0.00076 -2.89015 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.96863 -0.00004 0.00000 -0.00147 -0.00147 -2.97010 D6 -1.18321 0.00007 0.00000 0.00095 0.00095 -1.18225 D7 0.61881 0.00020 0.00000 0.00204 0.00204 0.62086 D8 -0.07906 -0.00009 0.00000 -0.00228 -0.00228 -0.08133 D9 1.70637 0.00002 0.00000 0.00014 0.00015 1.70652 D10 -2.77479 0.00015 0.00000 0.00124 0.00123 -2.77356 D11 2.96863 0.00004 0.00000 0.00147 0.00147 2.97010 D12 1.18321 -0.00007 0.00000 -0.00095 -0.00095 1.18225 D13 -0.61881 -0.00020 0.00000 -0.00204 -0.00204 -0.62086 D14 0.07906 0.00009 0.00000 0.00228 0.00228 0.08133 D15 -1.70637 -0.00002 0.00000 -0.00014 -0.00015 -1.70652 D16 2.77479 -0.00015 0.00000 -0.00124 -0.00123 2.77356 D17 -2.96100 0.00005 0.00000 0.00135 0.00135 -2.95965 D18 -1.01632 0.00006 0.00000 0.00091 0.00091 -1.01541 D19 1.22916 0.00007 0.00000 0.00224 0.00224 1.23140 D20 1.21202 0.00001 0.00000 0.00108 0.00108 1.21310 D21 -3.12648 0.00001 0.00000 0.00063 0.00063 -3.12585 D22 -0.88100 0.00002 0.00000 0.00196 0.00196 -0.87904 D23 -0.85314 0.00004 0.00000 0.00114 0.00114 -0.85199 D24 1.09155 0.00005 0.00000 0.00070 0.00070 1.09225 D25 -2.94616 0.00005 0.00000 0.00203 0.00203 -2.94413 D26 0.58578 0.00018 0.00000 0.00182 0.00182 0.58759 D27 2.78513 0.00021 0.00000 0.00325 0.00325 2.78837 D28 -1.50655 0.00019 0.00000 0.00352 0.00352 -1.50303 D29 -2.98635 -0.00004 0.00000 -0.00163 -0.00163 -2.98798 D30 -0.78699 -0.00001 0.00000 -0.00020 -0.00020 -0.78720 D31 1.20451 -0.00003 0.00000 0.00007 0.00007 1.20458 D32 -1.17049 -0.00006 0.00000 -0.00097 -0.00096 -1.17146 D33 1.02886 -0.00003 0.00000 0.00046 0.00047 1.02932 D34 3.02036 -0.00004 0.00000 0.00074 0.00074 3.02110 D35 1.01632 -0.00006 0.00000 -0.00091 -0.00091 1.01541 D36 2.96100 -0.00005 0.00000 -0.00135 -0.00135 2.95965 D37 -1.22916 -0.00007 0.00000 -0.00224 -0.00224 -1.23140 D38 3.12648 -0.00001 0.00000 -0.00063 -0.00063 3.12585 D39 -1.21202 -0.00001 0.00000 -0.00108 -0.00108 -1.21310 D40 0.88100 -0.00002 0.00000 -0.00196 -0.00196 0.87904 D41 -1.09155 -0.00005 0.00000 -0.00070 -0.00070 -1.09225 D42 0.85314 -0.00004 0.00000 -0.00114 -0.00114 0.85199 D43 2.94616 -0.00005 0.00000 -0.00203 -0.00203 2.94413 D44 -2.78513 -0.00021 0.00000 -0.00325 -0.00325 -2.78837 D45 1.50655 -0.00019 0.00000 -0.00352 -0.00352 1.50303 D46 -0.58578 -0.00018 0.00000 -0.00182 -0.00182 -0.58759 D47 0.78699 0.00001 0.00000 0.00020 0.00020 0.78720 D48 -1.20451 0.00003 0.00000 -0.00007 -0.00007 -1.20458 D49 2.98635 0.00004 0.00000 0.00163 0.00163 2.98798 D50 -1.02886 0.00003 0.00000 -0.00046 -0.00047 -1.02932 D51 -3.02036 0.00004 0.00000 -0.00074 -0.00074 -3.02110 D52 1.17049 0.00006 0.00000 0.00097 0.00096 1.17146 D53 1.86813 -0.00003 0.00000 -0.00308 -0.00308 1.86505 D54 -0.07261 -0.00001 0.00000 -0.00212 -0.00212 -0.07473 D55 -2.73591 0.00015 0.00000 0.00016 0.00016 -2.73575 D56 -1.24828 -0.00013 0.00000 -0.00722 -0.00722 -1.25550 D57 3.09416 -0.00011 0.00000 -0.00626 -0.00626 3.08790 D58 0.43087 0.00006 0.00000 -0.00398 -0.00398 0.42689 D59 0.11936 0.00002 0.00000 0.00344 0.00344 0.12280 D60 -3.04469 0.00010 0.00000 0.00711 0.00712 -3.03757 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.84724 -0.00006 0.00000 0.00111 0.00111 -1.84613 D63 1.81618 0.00013 0.00000 0.00415 0.00415 1.82033 D64 1.84724 0.00006 0.00000 -0.00111 -0.00111 1.84613 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.61977 0.00018 0.00000 0.00304 0.00304 -2.61673 D67 -1.81618 -0.00013 0.00000 -0.00415 -0.00415 -1.82033 D68 2.61977 -0.00018 0.00000 -0.00304 -0.00304 2.61673 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.86813 0.00003 0.00000 0.00308 0.00308 -1.86505 D71 1.24828 0.00013 0.00000 0.00722 0.00722 1.25550 D72 0.07261 0.00001 0.00000 0.00212 0.00212 0.07473 D73 -3.09416 0.00011 0.00000 0.00626 0.00626 -3.08790 D74 2.73591 -0.00015 0.00000 -0.00016 -0.00016 2.73575 D75 -0.43087 -0.00006 0.00000 0.00398 0.00398 -0.42689 D76 -0.11936 -0.00002 0.00000 -0.00344 -0.00344 -0.12280 D77 3.04469 -0.00010 0.00000 -0.00711 -0.00712 3.03757 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.19131 -0.00001 0.00000 -0.00132 -0.00132 -2.19263 D80 2.06385 0.00000 0.00000 -0.00142 -0.00142 2.06243 D81 2.19131 0.00001 0.00000 0.00132 0.00132 2.19263 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.02802 0.00001 0.00000 -0.00010 -0.00010 -2.02813 D84 -2.06385 0.00000 0.00000 0.00142 0.00142 -2.06243 D85 2.02802 -0.00001 0.00000 0.00010 0.00010 2.02813 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.013936 0.001800 NO RMS Displacement 0.003029 0.001200 NO Predicted change in Energy=-1.251888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617780 -2.356709 0.701730 2 6 0 0.617780 -2.356709 -0.701730 3 6 0 -0.147492 -1.404243 -1.367286 4 6 0 -0.147492 -1.404243 1.367286 5 1 0 1.374636 -2.923168 1.239700 6 1 0 1.374636 -2.923168 -1.239700 7 1 0 -0.038515 -1.282352 -2.442400 8 1 0 -0.038515 -1.282352 2.442400 9 6 0 0.258543 1.478640 -1.138642 10 6 0 1.135438 0.371187 -0.698932 11 6 0 1.135438 0.371187 0.698932 12 6 0 0.258543 1.478640 1.138642 13 8 0 -0.321513 2.051082 0.000000 14 1 0 1.944013 0.051788 -1.339895 15 1 0 1.944013 0.051788 1.339895 16 8 0 0.003381 1.879985 2.242691 17 8 0 0.003381 1.879985 -2.242691 18 6 0 -1.476120 -0.976877 0.779180 19 1 0 -1.786704 -0.009388 1.183203 20 1 0 -2.221886 -1.697074 1.140588 21 6 0 -1.476120 -0.976877 -0.779180 22 1 0 -1.786704 -0.009388 -1.183203 23 1 0 -2.221886 -1.697074 -1.140588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403460 0.000000 3 C 2.402844 1.391329 0.000000 4 C 1.391329 2.402844 2.734573 0.000000 5 H 1.087713 2.159365 3.379406 2.154133 0.000000 6 H 2.159365 1.087713 2.154133 3.379406 2.479400 7 H 3.386816 2.148231 1.087476 3.813194 4.271667 8 H 2.148231 3.386816 3.813194 1.087476 2.477047 9 C 4.269183 3.876834 2.920301 3.841296 5.126216 10 C 3.109861 2.776579 2.290143 3.011199 3.829920 11 C 2.776579 3.109861 3.011199 2.290143 3.347002 12 C 3.876834 4.269183 3.841296 2.920301 4.542224 13 O 4.561065 4.561065 3.720084 3.720084 5.399717 14 H 3.424615 2.822589 2.548562 3.717963 3.978551 15 H 2.822589 3.424615 3.717963 2.548562 3.030610 16 O 4.549904 5.195833 4.882710 3.402242 5.094764 17 O 5.195833 4.549904 3.402242 4.882710 6.089144 18 C 2.508855 2.912293 2.560315 1.514518 3.482376 19 H 3.394595 3.852847 3.337309 2.160214 4.299695 20 H 2.948121 3.448617 3.267766 2.107190 3.801066 21 C 2.912293 2.508855 1.514518 2.560315 3.998843 22 H 3.852847 3.394595 2.160214 3.337309 4.935043 23 H 3.448617 2.948121 2.107190 3.267766 4.483754 6 7 8 9 10 6 H 0.000000 7 H 2.477047 0.000000 8 H 4.271667 4.884801 0.000000 9 C 4.542224 3.067754 4.531577 0.000000 10 C 3.347002 2.674330 3.739028 1.479440 0.000000 11 C 3.829920 3.739028 2.674330 2.317773 1.397864 12 C 5.126216 4.531577 3.067754 2.277283 2.317773 13 O 5.399717 4.142124 4.142124 1.400235 2.330935 14 H 3.030610 2.631705 4.473937 2.217481 1.080113 15 H 3.978551 4.473937 2.631705 3.319618 2.216445 16 O 6.089144 5.652630 3.168915 3.414615 3.494449 17 O 5.094764 3.168915 5.652630 1.202128 2.437462 18 C 3.998843 3.540989 2.219532 3.566043 3.289730 19 H 4.935043 4.221564 2.502435 3.433399 3.496596 20 H 4.483754 4.216267 2.575619 4.629533 4.351225 21 C 3.482376 2.219532 3.540989 3.027843 2.940059 22 H 4.299695 2.502435 4.221564 2.529674 2.986347 23 H 3.801066 2.575619 4.216267 4.029602 3.967919 11 12 13 14 15 11 C 0.000000 12 C 1.479440 0.000000 13 O 2.330935 1.400235 0.000000 14 H 2.216445 3.319618 3.305315 0.000000 15 H 1.080113 2.217481 3.305315 2.679790 0.000000 16 O 2.437462 1.202128 2.272552 4.465791 2.814854 17 O 3.494449 3.414615 2.272552 2.814854 4.465791 18 C 2.940059 3.027843 3.332983 4.152824 3.615227 19 H 2.986347 2.529674 2.791468 4.504223 3.734508 20 H 3.967919 4.029602 4.354427 5.154225 4.522495 21 C 3.289730 3.566043 3.332983 3.615227 4.152824 22 H 3.496596 3.433399 2.791468 3.734508 4.504223 23 H 4.351225 4.629533 4.354427 4.522495 5.154225 16 17 18 19 20 16 O 0.000000 17 O 4.485383 0.000000 18 C 3.534466 4.413875 0.000000 19 H 2.810098 4.302428 1.093495 0.000000 20 H 4.354514 5.403124 1.097937 1.743411 0.000000 21 C 4.413875 3.534466 1.558361 2.209852 2.181826 22 H 4.302428 2.810098 2.209852 2.366406 2.904767 23 H 5.403124 4.354514 2.181826 2.904767 2.281177 21 22 23 21 C 0.000000 22 H 1.093495 0.000000 23 H 1.097937 1.743411 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701590 2.332423 0.701730 2 6 0 -0.701590 2.332423 -0.701730 3 6 0 0.100080 1.410383 -1.367286 4 6 0 0.100080 1.410383 1.367286 5 1 0 -1.479866 2.869074 1.239700 6 1 0 -1.479866 2.869074 -1.239700 7 1 0 -0.004082 1.284354 -2.442400 8 1 0 -0.004082 1.284354 2.442400 9 6 0 -0.193734 -1.486090 -1.138642 10 6 0 -1.112959 -0.413513 -0.698932 11 6 0 -1.112959 -0.413513 0.698932 12 6 0 -0.193734 -1.486090 1.138642 13 8 0 0.408107 -2.035582 0.000000 14 1 0 -1.933325 -0.125744 -1.339895 15 1 0 -1.933325 -0.125744 1.339895 16 8 0 0.076816 -1.877227 2.242691 17 8 0 0.076816 -1.877227 -2.242691 18 6 0 1.444297 1.034917 0.779180 19 1 0 1.792206 0.080215 1.183203 20 1 0 2.161542 1.783522 1.140588 21 6 0 1.444297 1.034917 -0.779180 22 1 0 1.792206 0.080215 -1.183203 23 1 0 2.161542 1.783522 -1.140588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958441 0.8577838 0.6607001 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1969616816 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.46D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exo\exo TS 631 NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000538 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310677 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000029261 -0.000067205 -0.000034234 2 6 0.000029261 -0.000067205 0.000034234 3 6 -0.000015812 0.000024626 -0.000014124 4 6 -0.000015812 0.000024626 0.000014124 5 1 -0.000014780 -0.000006893 -0.000000300 6 1 -0.000014780 -0.000006893 0.000000300 7 1 -0.000007486 0.000007105 0.000008683 8 1 -0.000007486 0.000007105 -0.000008683 9 6 0.000057806 0.000029041 0.000059850 10 6 -0.000024431 0.000001037 -0.000052419 11 6 -0.000024431 0.000001037 0.000052419 12 6 0.000057806 0.000029041 -0.000059850 13 8 0.000000831 -0.000003160 0.000000000 14 1 0.000026073 0.000052791 0.000021193 15 1 0.000026073 0.000052791 -0.000021193 16 8 -0.000034885 -0.000016856 0.000002819 17 8 -0.000034885 -0.000016856 -0.000002819 18 6 -0.000009665 -0.000038732 0.000012986 19 1 -0.000003866 0.000015910 0.000006405 20 1 -0.000002630 0.000000756 -0.000007322 21 6 -0.000009665 -0.000038732 -0.000012986 22 1 -0.000003866 0.000015910 -0.000006405 23 1 -0.000002630 0.000000756 0.000007322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067205 RMS 0.000027832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067520 RMS 0.000015359 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03071 0.00105 0.00214 0.00514 0.01163 Eigenvalues --- 0.01415 0.01464 0.01493 0.01747 0.01775 Eigenvalues --- 0.02053 0.02357 0.02825 0.03389 0.03473 Eigenvalues --- 0.03619 0.03914 0.03914 0.04115 0.04345 Eigenvalues --- 0.04613 0.04703 0.05170 0.05329 0.06649 Eigenvalues --- 0.07322 0.07615 0.07844 0.08385 0.09048 Eigenvalues --- 0.10570 0.10894 0.11820 0.11915 0.12728 Eigenvalues --- 0.12890 0.14975 0.17876 0.18294 0.22882 Eigenvalues --- 0.24117 0.26501 0.26792 0.27309 0.27719 Eigenvalues --- 0.28054 0.29035 0.29334 0.29401 0.31248 Eigenvalues --- 0.31822 0.32910 0.32970 0.33389 0.33423 Eigenvalues --- 0.34707 0.34898 0.35209 0.40114 0.41302 Eigenvalues --- 0.44494 0.80623 0.82198 Eigenvectors required to have negative eigenvalues: R10 R7 D68 D66 D13 1 0.55754 0.55754 0.14621 -0.14621 0.13820 D7 D46 D26 D10 D16 1 -0.13820 0.13180 -0.13180 -0.12966 0.12966 RFO step: Lambda0=6.333844177D-09 Lambda=-5.10403515D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038528 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.91D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65216 -0.00002 0.00000 -0.00001 -0.00001 2.65215 R2 2.62923 0.00007 0.00000 0.00012 0.00012 2.62935 R3 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R4 2.62923 0.00007 0.00000 0.00012 0.00012 2.62935 R5 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R6 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R7 4.32774 0.00007 0.00000 0.00080 0.00080 4.32855 R8 2.86202 0.00000 0.00000 0.00002 0.00002 2.86204 R9 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R10 4.32774 0.00007 0.00000 0.00080 0.00080 4.32855 R11 2.86202 0.00000 0.00000 0.00002 0.00002 2.86204 R12 2.79574 -0.00002 0.00000 -0.00003 -0.00003 2.79570 R13 2.64606 -0.00002 0.00000 -0.00012 -0.00012 2.64594 R14 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 R15 2.64158 0.00001 0.00000 0.00005 0.00005 2.64163 R16 2.04112 -0.00001 0.00000 0.00001 0.00001 2.04113 R17 2.79574 -0.00002 0.00000 -0.00003 -0.00003 2.79570 R18 2.04112 -0.00001 0.00000 0.00001 0.00001 2.04113 R19 2.64606 -0.00002 0.00000 -0.00012 -0.00012 2.64594 R20 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 R21 2.06641 0.00002 0.00000 0.00007 0.00007 2.06647 R22 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07478 R23 2.94487 -0.00001 0.00000 0.00006 0.00006 2.94493 R24 2.06641 0.00002 0.00000 0.00007 0.00007 2.06647 R25 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07478 A1 2.06958 -0.00001 0.00000 -0.00003 -0.00003 2.06955 A2 2.08816 0.00000 0.00000 0.00007 0.00007 2.08823 A3 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A4 2.06958 -0.00001 0.00000 -0.00003 -0.00003 2.06955 A5 2.08816 0.00000 0.00000 0.00007 0.00007 2.08823 A6 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A7 2.08810 0.00000 0.00000 0.00004 0.00004 2.08814 A8 1.65388 0.00003 0.00000 0.00039 0.00039 1.65426 A9 2.08282 0.00000 0.00000 -0.00010 -0.00010 2.08271 A10 1.71681 0.00000 0.00000 -0.00004 -0.00004 1.71676 A11 2.02660 -0.00001 0.00000 -0.00006 -0.00006 2.02654 A12 1.73083 -0.00001 0.00000 -0.00007 -0.00007 1.73076 A13 2.08810 0.00000 0.00000 0.00004 0.00004 2.08814 A14 1.65388 0.00003 0.00000 0.00039 0.00039 1.65426 A15 2.08282 0.00000 0.00000 -0.00010 -0.00010 2.08271 A16 1.71681 0.00000 0.00000 -0.00004 -0.00004 1.71676 A17 2.02660 -0.00001 0.00000 -0.00006 -0.00006 2.02654 A18 1.73083 -0.00001 0.00000 -0.00007 -0.00007 1.73076 A19 1.88586 0.00001 0.00000 0.00008 0.00008 1.88594 A20 2.27666 0.00000 0.00000 -0.00005 -0.00005 2.27661 A21 2.12048 -0.00001 0.00000 -0.00004 -0.00004 2.12044 A22 1.73305 0.00000 0.00000 -0.00001 -0.00001 1.73304 A23 1.86695 0.00000 0.00000 -0.00007 -0.00007 1.86688 A24 1.58773 0.00002 0.00000 0.00074 0.00074 1.58847 A25 1.87257 -0.00001 0.00000 -0.00006 -0.00006 1.87251 A26 2.08139 0.00000 0.00000 -0.00012 -0.00012 2.08127 A27 2.20610 0.00000 0.00000 -0.00020 -0.00020 2.20590 A28 1.86695 0.00000 0.00000 -0.00007 -0.00007 1.86688 A29 1.73305 0.00000 0.00000 -0.00001 -0.00001 1.73304 A30 1.58773 0.00002 0.00000 0.00074 0.00074 1.58847 A31 1.87257 -0.00001 0.00000 -0.00006 -0.00006 1.87251 A32 2.20610 0.00000 0.00000 -0.00020 -0.00020 2.20590 A33 2.08139 0.00000 0.00000 -0.00012 -0.00012 2.08127 A34 1.88586 0.00001 0.00000 0.00008 0.00008 1.88594 A35 2.27666 0.00000 0.00000 -0.00005 -0.00005 2.27661 A36 2.12048 -0.00001 0.00000 -0.00004 -0.00004 2.12044 A37 1.89919 -0.00001 0.00000 -0.00005 -0.00005 1.89914 A38 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A39 1.85767 0.00001 0.00000 0.00004 0.00004 1.85771 A40 1.96960 0.00000 0.00000 -0.00002 -0.00002 1.96957 A41 1.83985 0.00000 0.00000 0.00002 0.00002 1.83987 A42 1.94924 0.00000 0.00000 0.00003 0.00003 1.94927 A43 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A44 1.96960 0.00000 0.00000 -0.00002 -0.00002 1.96957 A45 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A46 1.85767 0.00001 0.00000 0.00004 0.00004 1.85771 A47 1.94924 0.00000 0.00000 0.00003 0.00003 1.94927 A48 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A49 1.83985 0.00000 0.00000 0.00002 0.00002 1.83987 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.89015 0.00000 0.00000 0.00029 0.00029 2.89044 D3 -2.89015 0.00000 0.00000 -0.00029 -0.00029 -2.89044 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.97010 0.00000 0.00000 -0.00004 -0.00004 -2.97014 D6 -1.18225 0.00001 0.00000 0.00015 0.00015 -1.18210 D7 0.62086 0.00002 0.00000 0.00028 0.00028 0.62113 D8 -0.08133 0.00000 0.00000 0.00026 0.00026 -0.08107 D9 1.70652 0.00001 0.00000 0.00045 0.00045 1.70697 D10 -2.77356 0.00002 0.00000 0.00058 0.00058 -2.77298 D11 2.97010 0.00000 0.00000 0.00004 0.00004 2.97014 D12 1.18225 -0.00001 0.00000 -0.00015 -0.00015 1.18210 D13 -0.62086 -0.00002 0.00000 -0.00028 -0.00028 -0.62113 D14 0.08133 0.00000 0.00000 -0.00026 -0.00026 0.08107 D15 -1.70652 -0.00001 0.00000 -0.00045 -0.00045 -1.70697 D16 2.77356 -0.00002 0.00000 -0.00058 -0.00058 2.77298 D17 -2.95965 0.00001 0.00000 0.00019 0.00019 -2.95946 D18 -1.01541 0.00000 0.00000 0.00010 0.00010 -1.01531 D19 1.23140 0.00000 0.00000 0.00017 0.00017 1.23157 D20 1.21310 0.00000 0.00000 0.00007 0.00007 1.21317 D21 -3.12585 -0.00001 0.00000 -0.00002 -0.00002 -3.12586 D22 -0.87904 -0.00001 0.00000 0.00005 0.00005 -0.87899 D23 -0.85199 0.00001 0.00000 0.00016 0.00016 -0.85183 D24 1.09225 0.00000 0.00000 0.00008 0.00008 1.09232 D25 -2.94413 0.00001 0.00000 0.00014 0.00014 -2.94399 D26 0.58759 0.00002 0.00000 0.00026 0.00026 0.58786 D27 2.78837 0.00002 0.00000 0.00029 0.00029 2.78866 D28 -1.50303 0.00002 0.00000 0.00033 0.00033 -1.50271 D29 -2.98798 0.00000 0.00000 -0.00001 -0.00001 -2.98800 D30 -0.78720 0.00000 0.00000 0.00001 0.00001 -0.78719 D31 1.20458 0.00000 0.00000 0.00005 0.00005 1.20463 D32 -1.17146 -0.00001 0.00000 -0.00012 -0.00012 -1.17158 D33 1.02932 -0.00002 0.00000 -0.00010 -0.00010 1.02922 D34 3.02110 -0.00001 0.00000 -0.00006 -0.00006 3.02104 D35 1.01541 0.00000 0.00000 -0.00010 -0.00010 1.01531 D36 2.95965 -0.00001 0.00000 -0.00019 -0.00019 2.95946 D37 -1.23140 0.00000 0.00000 -0.00017 -0.00017 -1.23157 D38 3.12585 0.00001 0.00000 0.00002 0.00002 3.12586 D39 -1.21310 0.00000 0.00000 -0.00007 -0.00007 -1.21317 D40 0.87904 0.00001 0.00000 -0.00005 -0.00005 0.87899 D41 -1.09225 0.00000 0.00000 -0.00008 -0.00008 -1.09232 D42 0.85199 -0.00001 0.00000 -0.00016 -0.00016 0.85183 D43 2.94413 -0.00001 0.00000 -0.00014 -0.00014 2.94399 D44 -2.78837 -0.00002 0.00000 -0.00029 -0.00029 -2.78866 D45 1.50303 -0.00002 0.00000 -0.00033 -0.00033 1.50271 D46 -0.58759 -0.00002 0.00000 -0.00026 -0.00026 -0.58786 D47 0.78720 0.00000 0.00000 -0.00001 -0.00001 0.78719 D48 -1.20458 0.00000 0.00000 -0.00005 -0.00005 -1.20463 D49 2.98798 0.00000 0.00000 0.00001 0.00001 2.98800 D50 -1.02932 0.00002 0.00000 0.00010 0.00010 -1.02922 D51 -3.02110 0.00001 0.00000 0.00006 0.00006 -3.02104 D52 1.17146 0.00001 0.00000 0.00012 0.00012 1.17158 D53 1.86505 -0.00001 0.00000 -0.00006 -0.00006 1.86499 D54 -0.07473 0.00000 0.00000 0.00003 0.00003 -0.07470 D55 -2.73575 0.00002 0.00000 0.00077 0.00077 -2.73498 D56 -1.25550 0.00001 0.00000 0.00043 0.00043 -1.25507 D57 3.08790 0.00001 0.00000 0.00052 0.00052 3.08842 D58 0.42689 0.00003 0.00000 0.00126 0.00126 0.42814 D59 0.12280 0.00001 0.00000 -0.00005 -0.00005 0.12275 D60 -3.03757 -0.00001 0.00000 -0.00049 -0.00049 -3.03806 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.84613 0.00000 0.00000 0.00006 0.00006 -1.84607 D63 1.82033 0.00002 0.00000 0.00084 0.00084 1.82117 D64 1.84613 0.00000 0.00000 -0.00006 -0.00006 1.84607 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.61673 0.00002 0.00000 0.00077 0.00077 -2.61595 D67 -1.82033 -0.00002 0.00000 -0.00084 -0.00084 -1.82117 D68 2.61673 -0.00002 0.00000 -0.00077 -0.00077 2.61595 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.86505 0.00001 0.00000 0.00006 0.00006 -1.86499 D71 1.25550 -0.00001 0.00000 -0.00043 -0.00043 1.25507 D72 0.07473 0.00000 0.00000 -0.00003 -0.00003 0.07470 D73 -3.08790 -0.00001 0.00000 -0.00052 -0.00052 -3.08842 D74 2.73575 -0.00002 0.00000 -0.00077 -0.00077 2.73498 D75 -0.42689 -0.00003 0.00000 -0.00126 -0.00126 -0.42814 D76 -0.12280 -0.00001 0.00000 0.00005 0.00005 -0.12275 D77 3.03757 0.00001 0.00000 0.00049 0.00049 3.03806 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.19263 0.00000 0.00000 -0.00001 -0.00001 -2.19264 D80 2.06243 0.00001 0.00000 -0.00001 -0.00001 2.06242 D81 2.19263 0.00000 0.00000 0.00001 0.00001 2.19264 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.02813 0.00000 0.00000 0.00000 0.00000 -2.02812 D84 -2.06243 -0.00001 0.00000 0.00001 0.00001 -2.06242 D85 2.02813 0.00000 0.00000 0.00000 0.00000 2.02812 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001989 0.001800 NO RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-2.520349D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617591 -2.357140 0.701728 2 6 0 0.617591 -2.357140 -0.701728 3 6 0 -0.147411 -1.404359 -1.367275 4 6 0 -0.147411 -1.404359 1.367275 5 1 0 1.374052 -2.924044 1.239755 6 1 0 1.374052 -2.924044 -1.239755 7 1 0 -0.038474 -1.282471 -2.442377 8 1 0 -0.038474 -1.282471 2.442377 9 6 0 0.258570 1.478875 -1.138570 10 6 0 1.135633 0.371546 -0.698944 11 6 0 1.135633 0.371546 0.698944 12 6 0 0.258570 1.478875 1.138570 13 8 0 -0.321530 2.051256 0.000000 14 1 0 1.944629 0.052840 -1.339734 15 1 0 1.944629 0.052840 1.339734 16 8 0 0.002977 1.879890 2.242658 17 8 0 0.002977 1.879890 -2.242658 18 6 0 -1.476042 -0.976925 0.779196 19 1 0 -1.786599 -0.009405 1.183258 20 1 0 -2.221844 -1.697104 1.140538 21 6 0 -1.476042 -0.976925 -0.779196 22 1 0 -1.786599 -0.009405 -1.183258 23 1 0 -2.221844 -1.697104 -1.140538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403456 0.000000 3 C 2.402872 1.391392 0.000000 4 C 1.391392 2.402872 2.734550 0.000000 5 H 1.087698 2.159391 3.379482 2.154195 0.000000 6 H 2.159391 1.087698 2.154195 3.379482 2.479509 7 H 3.386846 2.148300 1.087459 3.813157 4.271777 8 H 2.148300 3.386846 3.813157 1.087459 2.477154 9 C 4.269731 3.877465 2.920644 3.841500 5.127029 10 C 3.110623 2.777427 2.290569 3.011528 3.830967 11 C 2.777427 3.110623 3.011528 2.290569 3.348168 12 C 3.877465 4.269731 3.841500 2.920644 4.543152 13 O 4.561614 4.561614 3.720353 3.720353 5.400518 14 H 3.425872 2.824197 2.549671 3.718597 3.980095 15 H 2.824197 3.425872 3.718597 2.549671 3.032720 16 O 4.550235 5.196112 4.882676 3.402235 5.095434 17 O 5.196112 4.550235 3.402235 4.882676 6.089731 18 C 2.508842 2.912288 2.560331 1.514528 3.482301 19 H 3.394681 3.852942 3.337372 2.160253 4.299771 20 H 2.947981 3.448475 3.267736 2.107221 3.800750 21 C 2.912288 2.508842 1.514528 2.560331 3.998808 22 H 3.852942 3.394681 2.160253 3.337372 4.935162 23 H 3.448475 2.947981 2.107221 3.267736 4.483486 6 7 8 9 10 6 H 0.000000 7 H 2.477154 0.000000 8 H 4.271777 4.884753 0.000000 9 C 4.543152 3.068091 4.531716 0.000000 10 C 3.348168 2.674670 3.739278 1.479421 0.000000 11 C 3.830967 3.739278 2.674670 2.317731 1.397888 12 C 5.127029 4.531716 3.068091 2.277141 2.317731 13 O 5.400518 4.142350 4.142350 1.400171 2.330938 14 H 3.032720 2.632789 4.474385 2.217394 1.080121 15 H 3.980095 4.474385 2.632789 3.319392 2.216361 16 O 6.089731 5.652592 3.168933 3.414505 3.494429 17 O 5.095434 3.168933 5.652592 1.202144 2.437430 18 C 3.998808 3.540973 2.219488 3.566183 3.290002 19 H 4.935162 4.221595 2.502402 3.433450 3.496748 20 H 4.483486 4.216195 2.575618 4.629647 4.351512 21 C 3.482301 2.219488 3.540973 3.028033 2.940350 22 H 4.299771 2.502402 4.221595 2.529761 2.986490 23 H 3.800750 2.575618 4.216195 4.029802 3.968245 11 12 13 14 15 11 C 0.000000 12 C 1.479421 0.000000 13 O 2.330938 1.400171 0.000000 14 H 2.216361 3.319392 3.305152 0.000000 15 H 1.080121 2.217394 3.305152 2.679468 0.000000 16 O 2.437430 1.202144 2.272484 4.465608 2.814853 17 O 3.494429 3.414505 2.272484 2.814853 4.465608 18 C 2.940350 3.028033 3.333155 4.153465 3.616021 19 H 2.986490 2.529761 2.791567 4.504601 3.735027 20 H 3.968245 4.029802 4.354563 5.154954 4.523437 21 C 3.290002 3.566183 3.333155 3.616021 4.153465 22 H 3.496748 3.433450 2.791567 3.735027 4.504601 23 H 4.351512 4.629647 4.354563 4.523437 5.154954 16 17 18 19 20 16 O 0.000000 17 O 4.485316 0.000000 18 C 3.534206 4.413671 0.000000 19 H 2.809688 4.302199 1.093530 0.000000 20 H 4.354237 5.402844 1.097929 1.743442 0.000000 21 C 4.413671 3.534206 1.558391 2.209924 2.181801 22 H 4.302199 2.809688 2.209924 2.366516 2.904788 23 H 5.402844 4.354237 2.181801 2.904788 2.281076 21 22 23 21 C 0.000000 22 H 1.093530 0.000000 23 H 1.097929 1.743442 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701433 2.332865 0.701728 2 6 0 -0.701433 2.332865 -0.701728 3 6 0 0.099970 1.410492 -1.367275 4 6 0 0.099970 1.410492 1.367275 5 1 0 -1.479326 2.869984 1.239755 6 1 0 -1.479326 2.869984 -1.239755 7 1 0 -0.004155 1.284468 -2.442377 8 1 0 -0.004155 1.284468 2.442377 9 6 0 -0.193809 -1.486326 -1.138570 10 6 0 -1.113186 -0.413870 -0.698944 11 6 0 -1.113186 -0.413870 0.698944 12 6 0 -0.193809 -1.486326 1.138570 13 8 0 0.408068 -2.035762 0.000000 14 1 0 -1.933942 -0.126801 -1.339734 15 1 0 -1.933942 -0.126801 1.339734 16 8 0 0.077155 -1.877120 2.242658 17 8 0 0.077155 -1.877120 -2.242658 18 6 0 1.444187 1.034943 0.779196 19 1 0 1.792060 0.080205 1.183258 20 1 0 2.161479 1.783524 1.140538 21 6 0 1.444187 1.034943 -0.779196 22 1 0 1.792060 0.080205 -1.183258 23 1 0 2.161479 1.783524 -1.140538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958691 0.8576480 0.6606281 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1690486991 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.46D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exo\exo TS 631 NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000010 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310958 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000005955 -0.000003540 -0.000007729 2 6 0.000005955 -0.000003540 0.000007729 3 6 -0.000003407 -0.000005765 0.000000834 4 6 -0.000003407 -0.000005765 -0.000000834 5 1 0.000000761 -0.000001983 0.000001565 6 1 0.000000761 -0.000001983 -0.000001565 7 1 0.000001055 0.000005172 -0.000001248 8 1 0.000001055 0.000005172 0.000001248 9 6 -0.000004477 -0.000007369 -0.000011735 10 6 0.000000481 0.000007829 -0.000008496 11 6 0.000000481 0.000007829 0.000008496 12 6 -0.000004477 -0.000007369 0.000011735 13 8 0.000008754 0.000014872 0.000000000 14 1 0.000002738 0.000006117 0.000004789 15 1 0.000002738 0.000006117 -0.000004789 16 8 -0.000009388 -0.000001495 -0.000005747 17 8 -0.000009388 -0.000001495 0.000005747 18 6 -0.000000191 -0.000000547 0.000000220 19 1 0.000002829 -0.000003751 -0.000003359 20 1 -0.000000733 -0.000002104 0.000000908 21 6 -0.000000191 -0.000000547 -0.000000220 22 1 0.000002829 -0.000003751 0.000003359 23 1 -0.000000733 -0.000002104 -0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014872 RMS 0.000005150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008049 RMS 0.000002907 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03063 0.00105 0.00214 0.00514 0.01014 Eigenvalues --- 0.01415 0.01458 0.01464 0.01675 0.01775 Eigenvalues --- 0.02086 0.02357 0.02896 0.03440 0.03473 Eigenvalues --- 0.03619 0.03914 0.03995 0.04115 0.04322 Eigenvalues --- 0.04449 0.04703 0.05170 0.05316 0.06518 Eigenvalues --- 0.07322 0.07615 0.07839 0.08385 0.09025 Eigenvalues --- 0.10573 0.10894 0.11821 0.11916 0.12713 Eigenvalues --- 0.12889 0.14975 0.17876 0.18335 0.22879 Eigenvalues --- 0.24117 0.26475 0.26792 0.27266 0.27719 Eigenvalues --- 0.28040 0.29035 0.29336 0.29401 0.31248 Eigenvalues --- 0.31815 0.32919 0.32970 0.33393 0.33423 Eigenvalues --- 0.34707 0.34898 0.35225 0.40114 0.41275 Eigenvalues --- 0.44492 0.80623 0.82202 Eigenvectors required to have negative eigenvalues: R10 R7 D68 D66 D13 1 0.56340 0.56340 0.13913 -0.13913 0.13880 D7 D26 D46 D10 D16 1 -0.13880 -0.13248 0.13248 -0.12737 0.12737 RFO step: Lambda0=7.973419234D-10 Lambda=-3.19665134D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011002 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R2 2.62935 0.00001 0.00000 0.00002 0.00002 2.62937 R3 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R4 2.62935 0.00001 0.00000 0.00002 0.00002 2.62937 R5 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R6 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R7 4.32855 0.00001 0.00000 0.00003 0.00003 4.32857 R8 2.86204 0.00000 0.00000 0.00000 0.00000 2.86204 R9 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R10 4.32855 0.00001 0.00000 0.00003 0.00003 4.32857 R11 2.86204 0.00000 0.00000 0.00000 0.00000 2.86204 R12 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R13 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R14 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 R15 2.64163 0.00001 0.00000 0.00003 0.00003 2.64165 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R18 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R19 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R20 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 R21 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R22 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R23 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R24 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R25 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 A1 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A2 2.08823 0.00000 0.00000 0.00002 0.00002 2.08825 A3 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A4 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A5 2.08823 0.00000 0.00000 0.00002 0.00002 2.08825 A6 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A7 2.08814 0.00000 0.00000 0.00003 0.00003 2.08816 A8 1.65426 0.00001 0.00000 0.00009 0.00009 1.65436 A9 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08270 A10 1.71676 0.00000 0.00000 -0.00006 -0.00006 1.71670 A11 2.02654 0.00000 0.00000 -0.00001 -0.00001 2.02652 A12 1.73076 -0.00001 0.00000 -0.00004 -0.00004 1.73072 A13 2.08814 0.00000 0.00000 0.00003 0.00003 2.08816 A14 1.65426 0.00001 0.00000 0.00009 0.00009 1.65436 A15 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08270 A16 1.71676 0.00000 0.00000 -0.00006 -0.00006 1.71670 A17 2.02654 0.00000 0.00000 -0.00001 -0.00001 2.02652 A18 1.73076 -0.00001 0.00000 -0.00004 -0.00004 1.73072 A19 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A20 2.27661 0.00001 0.00000 0.00004 0.00004 2.27664 A21 2.12044 0.00000 0.00000 -0.00004 -0.00004 2.12040 A22 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A23 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A24 1.58847 0.00000 0.00000 0.00011 0.00011 1.58858 A25 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A26 2.08127 0.00000 0.00000 0.00001 0.00001 2.08128 A27 2.20590 0.00000 0.00000 -0.00006 -0.00006 2.20583 A28 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A29 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A30 1.58847 0.00000 0.00000 0.00011 0.00011 1.58858 A31 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A32 2.20590 0.00000 0.00000 -0.00006 -0.00006 2.20583 A33 2.08127 0.00000 0.00000 0.00001 0.00001 2.08128 A34 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A35 2.27661 0.00001 0.00000 0.00004 0.00004 2.27664 A36 2.12044 0.00000 0.00000 -0.00004 -0.00004 2.12040 A37 1.89914 0.00000 0.00000 0.00004 0.00004 1.89918 A38 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93408 A39 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A40 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A41 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A42 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A43 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A44 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A45 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93408 A46 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A47 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A48 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A49 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.89044 0.00000 0.00000 0.00010 0.00010 2.89054 D3 -2.89044 0.00000 0.00000 -0.00010 -0.00010 -2.89054 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.97014 0.00000 0.00000 0.00005 0.00005 -2.97009 D6 -1.18210 0.00000 0.00000 0.00004 0.00004 -1.18206 D7 0.62113 0.00000 0.00000 0.00005 0.00005 0.62118 D8 -0.08107 0.00000 0.00000 0.00015 0.00015 -0.08092 D9 1.70697 0.00000 0.00000 0.00014 0.00014 1.70711 D10 -2.77298 0.00000 0.00000 0.00015 0.00015 -2.77283 D11 2.97014 0.00000 0.00000 -0.00005 -0.00005 2.97009 D12 1.18210 0.00000 0.00000 -0.00004 -0.00004 1.18206 D13 -0.62113 0.00000 0.00000 -0.00005 -0.00005 -0.62118 D14 0.08107 0.00000 0.00000 -0.00015 -0.00015 0.08092 D15 -1.70697 0.00000 0.00000 -0.00014 -0.00014 -1.70711 D16 2.77298 0.00000 0.00000 -0.00015 -0.00015 2.77283 D17 -2.95946 0.00000 0.00000 0.00002 0.00002 -2.95944 D18 -1.01531 0.00000 0.00000 0.00002 0.00002 -1.01528 D19 1.23157 0.00000 0.00000 0.00000 0.00000 1.23156 D20 1.21317 0.00000 0.00000 -0.00001 -0.00001 1.21315 D21 -3.12586 0.00000 0.00000 -0.00001 -0.00001 -3.12588 D22 -0.87899 0.00000 0.00000 -0.00004 -0.00004 -0.87903 D23 -0.85183 0.00000 0.00000 0.00003 0.00003 -0.85181 D24 1.09232 0.00000 0.00000 0.00003 0.00003 1.09235 D25 -2.94399 0.00000 0.00000 0.00000 0.00000 -2.94399 D26 0.58786 0.00000 0.00000 0.00005 0.00005 0.58790 D27 2.78866 0.00000 0.00000 0.00001 0.00001 2.78867 D28 -1.50271 0.00000 0.00000 0.00002 0.00002 -1.50269 D29 -2.98800 0.00000 0.00000 0.00005 0.00006 -2.98794 D30 -0.78719 0.00000 0.00000 0.00002 0.00002 -0.78718 D31 1.20463 0.00000 0.00000 0.00003 0.00003 1.20465 D32 -1.17158 0.00000 0.00000 -0.00003 -0.00003 -1.17162 D33 1.02922 -0.00001 0.00000 -0.00007 -0.00007 1.02915 D34 3.02104 0.00000 0.00000 -0.00006 -0.00006 3.02098 D35 1.01531 0.00000 0.00000 -0.00002 -0.00002 1.01528 D36 2.95946 0.00000 0.00000 -0.00002 -0.00002 2.95944 D37 -1.23157 0.00000 0.00000 0.00000 0.00000 -1.23156 D38 3.12586 0.00000 0.00000 0.00001 0.00001 3.12588 D39 -1.21317 0.00000 0.00000 0.00001 0.00001 -1.21315 D40 0.87899 0.00000 0.00000 0.00004 0.00004 0.87903 D41 -1.09232 0.00000 0.00000 -0.00003 -0.00003 -1.09235 D42 0.85183 0.00000 0.00000 -0.00003 -0.00003 0.85181 D43 2.94399 0.00000 0.00000 0.00000 0.00000 2.94399 D44 -2.78866 0.00000 0.00000 -0.00001 -0.00001 -2.78867 D45 1.50271 0.00000 0.00000 -0.00002 -0.00002 1.50269 D46 -0.58786 0.00000 0.00000 -0.00005 -0.00005 -0.58790 D47 0.78719 0.00000 0.00000 -0.00002 -0.00002 0.78718 D48 -1.20463 0.00000 0.00000 -0.00003 -0.00003 -1.20465 D49 2.98800 0.00000 0.00000 -0.00006 -0.00006 2.98794 D50 -1.02922 0.00001 0.00000 0.00007 0.00007 -1.02915 D51 -3.02104 0.00000 0.00000 0.00006 0.00006 -3.02098 D52 1.17158 0.00000 0.00000 0.00003 0.00003 1.17162 D53 1.86499 0.00000 0.00000 0.00025 0.00025 1.86524 D54 -0.07470 0.00000 0.00000 0.00027 0.00027 -0.07444 D55 -2.73498 0.00000 0.00000 0.00037 0.00037 -2.73461 D56 -1.25507 0.00000 0.00000 0.00027 0.00027 -1.25481 D57 3.08842 0.00000 0.00000 0.00028 0.00028 3.08870 D58 0.42814 0.00000 0.00000 0.00039 0.00039 0.42853 D59 0.12275 -0.00001 0.00000 -0.00043 -0.00043 0.12231 D60 -3.03806 0.00000 0.00000 -0.00045 -0.00045 -3.03851 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.84607 0.00000 0.00000 0.00002 0.00002 -1.84605 D63 1.82117 0.00000 0.00000 0.00010 0.00010 1.82127 D64 1.84607 0.00000 0.00000 -0.00002 -0.00002 1.84605 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.61595 0.00000 0.00000 0.00008 0.00008 -2.61587 D67 -1.82117 0.00000 0.00000 -0.00010 -0.00010 -1.82127 D68 2.61595 0.00000 0.00000 -0.00008 -0.00008 2.61587 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.86499 0.00000 0.00000 -0.00025 -0.00025 -1.86524 D71 1.25507 0.00000 0.00000 -0.00027 -0.00027 1.25481 D72 0.07470 0.00000 0.00000 -0.00027 -0.00027 0.07444 D73 -3.08842 0.00000 0.00000 -0.00028 -0.00028 -3.08870 D74 2.73498 0.00000 0.00000 -0.00037 -0.00037 2.73461 D75 -0.42814 0.00000 0.00000 -0.00039 -0.00039 -0.42853 D76 -0.12275 0.00001 0.00000 0.00043 0.00043 -0.12231 D77 3.03806 0.00000 0.00000 0.00045 0.00045 3.03851 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.19264 0.00000 0.00000 0.00004 0.00004 -2.19261 D80 2.06242 0.00000 0.00000 0.00003 0.00003 2.06245 D81 2.19264 0.00000 0.00000 -0.00004 -0.00004 2.19261 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.02812 0.00000 0.00000 0.00000 0.00000 -2.02813 D84 -2.06242 0.00000 0.00000 -0.00003 -0.00003 -2.06245 D85 2.02812 0.00000 0.00000 0.00000 0.00000 2.02813 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000547 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.558454D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4035 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3914 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3914 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R7 R(3,10) 2.2906 -DE/DX = 0.0 ! ! R8 R(3,21) 1.5145 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0875 -DE/DX = 0.0 ! ! R10 R(4,11) 2.2906 -DE/DX = 0.0 ! ! R11 R(4,18) 1.5145 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4794 -DE/DX = 0.0 ! ! R13 R(9,13) 1.4002 -DE/DX = 0.0 ! ! R14 R(9,17) 1.2021 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3979 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0801 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4794 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0801 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4002 -DE/DX = 0.0 ! ! R20 R(12,16) 1.2021 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0935 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0979 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5584 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0935 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5765 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6465 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1768 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5765 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.6465 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1768 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.6414 -DE/DX = 0.0 ! ! A8 A(2,3,10) 94.7824 -DE/DX = 0.0 ! ! A9 A(2,3,21) 119.3307 -DE/DX = 0.0 ! ! A10 A(7,3,10) 98.3631 -DE/DX = 0.0 ! ! A11 A(7,3,21) 116.112 -DE/DX = 0.0 ! ! A12 A(10,3,21) 99.1654 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.6414 -DE/DX = 0.0 ! ! A14 A(1,4,11) 94.7824 -DE/DX = 0.0 ! ! A15 A(1,4,18) 119.3307 -DE/DX = 0.0 ! ! A16 A(8,4,11) 98.3631 -DE/DX = 0.0 ! ! A17 A(8,4,18) 116.112 -DE/DX = 0.0 ! ! A18 A(11,4,18) 99.1654 -DE/DX = 0.0 ! ! A19 A(10,9,13) 108.0565 -DE/DX = 0.0 ! ! A20 A(10,9,17) 130.4401 -DE/DX = 0.0 ! ! A21 A(13,9,17) 121.4922 -DE/DX = 0.0 ! ! A22 A(3,10,9) 99.2958 -DE/DX = 0.0 ! ! A23 A(3,10,11) 106.9643 -DE/DX = 0.0 ! ! A24 A(3,10,14) 91.0127 -DE/DX = 0.0 ! ! A25 A(9,10,11) 107.2872 -DE/DX = 0.0 ! ! A26 A(9,10,14) 119.248 -DE/DX = 0.0 ! ! A27 A(11,10,14) 126.3885 -DE/DX = 0.0 ! ! A28 A(4,11,10) 106.9643 -DE/DX = 0.0 ! ! A29 A(4,11,12) 99.2958 -DE/DX = 0.0 ! ! A30 A(4,11,15) 91.0127 -DE/DX = 0.0 ! ! A31 A(10,11,12) 107.2872 -DE/DX = 0.0 ! ! A32 A(10,11,15) 126.3885 -DE/DX = 0.0 ! ! A33 A(12,11,15) 119.248 -DE/DX = 0.0 ! ! A34 A(11,12,13) 108.0565 -DE/DX = 0.0 ! ! A35 A(11,12,16) 130.4401 -DE/DX = 0.0 ! ! A36 A(13,12,16) 121.4922 -DE/DX = 0.0 ! ! A37 A(9,13,12) 108.8127 -DE/DX = 0.0 ! ! A38 A(4,18,19) 110.8157 -DE/DX = 0.0 ! ! A39 A(4,18,20) 106.4388 -DE/DX = 0.0 ! ! A40 A(4,18,21) 112.8483 -DE/DX = 0.0 ! ! A41 A(19,18,20) 105.4167 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.6849 -DE/DX = 0.0 ! ! A43 A(20,18,21) 109.2149 -DE/DX = 0.0 ! ! A44 A(3,21,18) 112.8483 -DE/DX = 0.0 ! ! A45 A(3,21,22) 110.8157 -DE/DX = 0.0 ! ! A46 A(3,21,23) 106.4388 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.6849 -DE/DX = 0.0 ! ! A48 A(18,21,23) 109.2149 -DE/DX = 0.0 ! ! A49 A(22,21,23) 105.4167 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 165.61 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -165.61 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -170.1765 -DE/DX = 0.0 ! ! D6 D(2,1,4,11) -67.7295 -DE/DX = 0.0 ! ! D7 D(2,1,4,18) 35.5884 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -4.645 -DE/DX = 0.0 ! ! D9 D(5,1,4,11) 97.802 -DE/DX = 0.0 ! ! D10 D(5,1,4,18) -158.8802 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 170.1765 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 67.7295 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -35.5884 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 4.645 -DE/DX = 0.0 ! ! D15 D(6,2,3,10) -97.802 -DE/DX = 0.0 ! ! D16 D(6,2,3,21) 158.8802 -DE/DX = 0.0 ! ! D17 D(2,3,10,9) -169.5646 -DE/DX = 0.0 ! ! D18 D(2,3,10,11) -58.1727 -DE/DX = 0.0 ! ! D19 D(2,3,10,14) 70.5635 -DE/DX = 0.0 ! ! D20 D(7,3,10,9) 69.5093 -DE/DX = 0.0 ! ! D21 D(7,3,10,11) -179.0988 -DE/DX = 0.0 ! ! D22 D(7,3,10,14) -50.3626 -DE/DX = 0.0 ! ! D23 D(21,3,10,9) -48.8064 -DE/DX = 0.0 ! ! D24 D(21,3,10,11) 62.5855 -DE/DX = 0.0 ! ! D25 D(21,3,10,14) -168.6783 -DE/DX = 0.0 ! ! D26 D(2,3,21,18) 33.6816 -DE/DX = 0.0 ! ! D27 D(2,3,21,22) 159.7785 -DE/DX = 0.0 ! ! D28 D(2,3,21,23) -86.0988 -DE/DX = 0.0 ! ! D29 D(7,3,21,18) -171.1996 -DE/DX = 0.0 ! ! D30 D(7,3,21,22) -45.1027 -DE/DX = 0.0 ! ! D31 D(7,3,21,23) 69.0201 -DE/DX = 0.0 ! ! D32 D(10,3,21,18) -67.1266 -DE/DX = 0.0 ! ! D33 D(10,3,21,22) 58.9702 -DE/DX = 0.0 ! ! D34 D(10,3,21,23) 173.093 -DE/DX = 0.0 ! ! D35 D(1,4,11,10) 58.1727 -DE/DX = 0.0 ! ! D36 D(1,4,11,12) 169.5646 -DE/DX = 0.0 ! ! D37 D(1,4,11,15) -70.5635 -DE/DX = 0.0 ! ! D38 D(8,4,11,10) 179.0988 -DE/DX = 0.0 ! ! D39 D(8,4,11,12) -69.5093 -DE/DX = 0.0 ! ! D40 D(8,4,11,15) 50.3626 -DE/DX = 0.0 ! ! D41 D(18,4,11,10) -62.5855 -DE/DX = 0.0 ! ! D42 D(18,4,11,12) 48.8064 -DE/DX = 0.0 ! ! D43 D(18,4,11,15) 168.6783 -DE/DX = 0.0 ! ! D44 D(1,4,18,19) -159.7785 -DE/DX = 0.0 ! ! D45 D(1,4,18,20) 86.0988 -DE/DX = 0.0 ! ! D46 D(1,4,18,21) -33.6816 -DE/DX = 0.0 ! ! D47 D(8,4,18,19) 45.1027 -DE/DX = 0.0 ! ! D48 D(8,4,18,20) -69.0201 -DE/DX = 0.0 ! ! D49 D(8,4,18,21) 171.1996 -DE/DX = 0.0 ! ! D50 D(11,4,18,19) -58.9702 -DE/DX = 0.0 ! ! D51 D(11,4,18,20) -173.093 -DE/DX = 0.0 ! ! D52 D(11,4,18,21) 67.1266 -DE/DX = 0.0 ! ! D53 D(13,9,10,3) 106.856 -DE/DX = 0.0 ! ! D54 D(13,9,10,11) -4.2802 -DE/DX = 0.0 ! ! D55 D(13,9,10,14) -156.7028 -DE/DX = 0.0 ! ! D56 D(17,9,10,3) -71.9104 -DE/DX = 0.0 ! ! D57 D(17,9,10,11) 176.9534 -DE/DX = 0.0 ! ! D58 D(17,9,10,14) 24.5309 -DE/DX = 0.0 ! ! D59 D(10,9,13,12) 7.0329 -DE/DX = 0.0 ! ! D60 D(17,9,13,12) -174.0682 -DE/DX = 0.0 ! ! D61 D(3,10,11,4) 0.0 -DE/DX = 0.0 ! ! D62 D(3,10,11,12) -105.7718 -DE/DX = 0.0 ! ! D63 D(3,10,11,15) 104.3451 -DE/DX = 0.0 ! ! D64 D(9,10,11,4) 105.7718 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D66 D(9,10,11,15) -149.8831 -DE/DX = 0.0 ! ! D67 D(14,10,11,4) -104.3451 -DE/DX = 0.0 ! ! D68 D(14,10,11,12) 149.8831 -DE/DX = 0.0 ! ! D69 D(14,10,11,15) 0.0 -DE/DX = 0.0 ! ! D70 D(4,11,12,13) -106.856 -DE/DX = 0.0 ! ! D71 D(4,11,12,16) 71.9104 -DE/DX = 0.0 ! ! D72 D(10,11,12,13) 4.2802 -DE/DX = 0.0 ! ! D73 D(10,11,12,16) -176.9534 -DE/DX = 0.0 ! ! D74 D(15,11,12,13) 156.7028 -DE/DX = 0.0 ! ! D75 D(15,11,12,16) -24.5309 -DE/DX = 0.0 ! ! D76 D(11,12,13,9) -7.0329 -DE/DX = 0.0 ! ! D77 D(16,12,13,9) 174.0682 -DE/DX = 0.0 ! ! D78 D(4,18,21,3) 0.0 -DE/DX = 0.0 ! ! D79 D(4,18,21,22) -125.6292 -DE/DX = 0.0 ! ! D80 D(4,18,21,23) 118.1679 -DE/DX = 0.0 ! ! D81 D(19,18,21,3) 125.6292 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -116.2029 -DE/DX = 0.0 ! ! D84 D(20,18,21,3) -118.1679 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 116.2029 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617591 -2.357140 0.701728 2 6 0 0.617591 -2.357140 -0.701728 3 6 0 -0.147411 -1.404359 -1.367275 4 6 0 -0.147411 -1.404359 1.367275 5 1 0 1.374052 -2.924044 1.239755 6 1 0 1.374052 -2.924044 -1.239755 7 1 0 -0.038474 -1.282471 -2.442377 8 1 0 -0.038474 -1.282471 2.442377 9 6 0 0.258570 1.478875 -1.138570 10 6 0 1.135633 0.371546 -0.698944 11 6 0 1.135633 0.371546 0.698944 12 6 0 0.258570 1.478875 1.138570 13 8 0 -0.321530 2.051256 0.000000 14 1 0 1.944629 0.052840 -1.339734 15 1 0 1.944629 0.052840 1.339734 16 8 0 0.002977 1.879890 2.242658 17 8 0 0.002977 1.879890 -2.242658 18 6 0 -1.476042 -0.976925 0.779196 19 1 0 -1.786599 -0.009405 1.183258 20 1 0 -2.221844 -1.697104 1.140538 21 6 0 -1.476042 -0.976925 -0.779196 22 1 0 -1.786599 -0.009405 -1.183258 23 1 0 -2.221844 -1.697104 -1.140538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403456 0.000000 3 C 2.402872 1.391392 0.000000 4 C 1.391392 2.402872 2.734550 0.000000 5 H 1.087698 2.159391 3.379482 2.154195 0.000000 6 H 2.159391 1.087698 2.154195 3.379482 2.479509 7 H 3.386846 2.148300 1.087459 3.813157 4.271777 8 H 2.148300 3.386846 3.813157 1.087459 2.477154 9 C 4.269731 3.877465 2.920644 3.841500 5.127029 10 C 3.110623 2.777427 2.290569 3.011528 3.830967 11 C 2.777427 3.110623 3.011528 2.290569 3.348168 12 C 3.877465 4.269731 3.841500 2.920644 4.543152 13 O 4.561614 4.561614 3.720353 3.720353 5.400518 14 H 3.425872 2.824197 2.549671 3.718597 3.980095 15 H 2.824197 3.425872 3.718597 2.549671 3.032720 16 O 4.550235 5.196112 4.882676 3.402235 5.095434 17 O 5.196112 4.550235 3.402235 4.882676 6.089731 18 C 2.508842 2.912288 2.560331 1.514528 3.482301 19 H 3.394681 3.852942 3.337372 2.160253 4.299771 20 H 2.947981 3.448475 3.267736 2.107221 3.800750 21 C 2.912288 2.508842 1.514528 2.560331 3.998808 22 H 3.852942 3.394681 2.160253 3.337372 4.935162 23 H 3.448475 2.947981 2.107221 3.267736 4.483486 6 7 8 9 10 6 H 0.000000 7 H 2.477154 0.000000 8 H 4.271777 4.884753 0.000000 9 C 4.543152 3.068091 4.531716 0.000000 10 C 3.348168 2.674670 3.739278 1.479421 0.000000 11 C 3.830967 3.739278 2.674670 2.317731 1.397888 12 C 5.127029 4.531716 3.068091 2.277141 2.317731 13 O 5.400518 4.142350 4.142350 1.400171 2.330938 14 H 3.032720 2.632789 4.474385 2.217394 1.080121 15 H 3.980095 4.474385 2.632789 3.319392 2.216361 16 O 6.089731 5.652592 3.168933 3.414505 3.494429 17 O 5.095434 3.168933 5.652592 1.202144 2.437430 18 C 3.998808 3.540973 2.219488 3.566183 3.290002 19 H 4.935162 4.221595 2.502402 3.433450 3.496748 20 H 4.483486 4.216195 2.575618 4.629647 4.351512 21 C 3.482301 2.219488 3.540973 3.028033 2.940350 22 H 4.299771 2.502402 4.221595 2.529761 2.986490 23 H 3.800750 2.575618 4.216195 4.029802 3.968245 11 12 13 14 15 11 C 0.000000 12 C 1.479421 0.000000 13 O 2.330938 1.400171 0.000000 14 H 2.216361 3.319392 3.305152 0.000000 15 H 1.080121 2.217394 3.305152 2.679468 0.000000 16 O 2.437430 1.202144 2.272484 4.465608 2.814853 17 O 3.494429 3.414505 2.272484 2.814853 4.465608 18 C 2.940350 3.028033 3.333155 4.153465 3.616021 19 H 2.986490 2.529761 2.791567 4.504601 3.735027 20 H 3.968245 4.029802 4.354563 5.154954 4.523437 21 C 3.290002 3.566183 3.333155 3.616021 4.153465 22 H 3.496748 3.433450 2.791567 3.735027 4.504601 23 H 4.351512 4.629647 4.354563 4.523437 5.154954 16 17 18 19 20 16 O 0.000000 17 O 4.485316 0.000000 18 C 3.534206 4.413671 0.000000 19 H 2.809688 4.302199 1.093530 0.000000 20 H 4.354237 5.402844 1.097929 1.743442 0.000000 21 C 4.413671 3.534206 1.558391 2.209924 2.181801 22 H 4.302199 2.809688 2.209924 2.366516 2.904788 23 H 5.402844 4.354237 2.181801 2.904788 2.281076 21 22 23 21 C 0.000000 22 H 1.093530 0.000000 23 H 1.097929 1.743442 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701433 2.332865 0.701728 2 6 0 -0.701433 2.332865 -0.701728 3 6 0 0.099970 1.410492 -1.367275 4 6 0 0.099970 1.410492 1.367275 5 1 0 -1.479326 2.869984 1.239755 6 1 0 -1.479326 2.869984 -1.239755 7 1 0 -0.004155 1.284468 -2.442377 8 1 0 -0.004155 1.284468 2.442377 9 6 0 -0.193809 -1.486326 -1.138570 10 6 0 -1.113186 -0.413870 -0.698944 11 6 0 -1.113186 -0.413870 0.698944 12 6 0 -0.193809 -1.486326 1.138570 13 8 0 0.408068 -2.035762 0.000000 14 1 0 -1.933942 -0.126801 -1.339734 15 1 0 -1.933942 -0.126801 1.339734 16 8 0 0.077155 -1.877120 2.242658 17 8 0 0.077155 -1.877120 -2.242658 18 6 0 1.444187 1.034943 0.779196 19 1 0 1.792060 0.080205 1.183258 20 1 0 2.161479 1.783524 1.140538 21 6 0 1.444187 1.034943 -0.779196 22 1 0 1.792060 0.080205 -1.183258 23 1 0 2.161479 1.783524 -1.140538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958691 0.8576480 0.6606281 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03240 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39702 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48136 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25726 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42319 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899073 0.514812 -0.039101 0.538863 0.370493 -0.047984 2 C 0.514812 4.899073 0.538863 -0.039101 -0.047984 0.370493 3 C -0.039101 0.538863 4.979782 -0.022524 0.005577 -0.048888 4 C 0.538863 -0.039101 -0.022524 4.979782 -0.048888 0.005577 5 H 0.370493 -0.047984 0.005577 -0.048888 0.585945 -0.006812 6 H -0.047984 0.370493 -0.048888 0.005577 -0.006812 0.585945 7 H 0.006560 -0.039222 0.364986 0.000205 -0.000125 -0.006821 8 H -0.039222 0.006560 0.000205 0.364986 -0.006821 -0.000125 9 C 0.000411 0.000629 -0.001985 -0.000146 0.000006 -0.000021 10 C -0.028571 -0.010274 0.099025 -0.016543 -0.000162 0.000789 11 C -0.010274 -0.028571 -0.016543 0.099025 0.000789 -0.000162 12 C 0.000629 0.000411 -0.000146 -0.001985 -0.000021 0.000006 13 O -0.000002 -0.000002 -0.001347 -0.001347 0.000000 0.000000 14 H -0.000017 -0.004738 -0.010208 0.000915 -0.000002 0.000777 15 H -0.004738 -0.000017 0.000915 -0.010208 0.000777 -0.000002 16 O 0.000156 0.000003 0.000013 -0.000623 -0.000001 0.000000 17 O 0.000003 0.000156 -0.000623 0.000013 0.000000 -0.000001 18 C -0.031818 -0.029367 -0.033532 0.381304 0.005151 -0.000144 19 H 0.003525 0.000809 0.001458 -0.031109 -0.000168 0.000013 20 H -0.006105 0.001709 0.001985 -0.038408 -0.000045 -0.000004 21 C -0.029367 -0.031818 0.381304 -0.033532 -0.000144 0.005151 22 H 0.000809 0.003525 -0.031109 0.001458 0.000013 -0.000168 23 H 0.001709 -0.006105 -0.038408 0.001985 -0.000004 -0.000045 7 8 9 10 11 12 1 C 0.006560 -0.039222 0.000411 -0.028571 -0.010274 0.000629 2 C -0.039222 0.006560 0.000629 -0.010274 -0.028571 0.000411 3 C 0.364986 0.000205 -0.001985 0.099025 -0.016543 -0.000146 4 C 0.000205 0.364986 -0.000146 -0.016543 0.099025 -0.001985 5 H -0.000125 -0.006821 0.000006 -0.000162 0.000789 -0.000021 6 H -0.006821 -0.000125 -0.000021 0.000789 -0.000162 0.000006 7 H 0.562649 -0.000003 -0.000329 -0.011801 0.001322 -0.000007 8 H -0.000003 0.562649 -0.000007 0.001322 -0.011801 -0.000329 9 C -0.000329 -0.000007 4.324126 0.327334 -0.029128 -0.024533 10 C -0.011801 0.001322 0.327334 5.385468 0.356867 -0.029128 11 C 0.001322 -0.011801 -0.029128 0.356867 5.385468 0.327334 12 C -0.000007 -0.000329 -0.024533 -0.029128 0.327334 4.324126 13 O 0.000042 0.000042 0.209087 -0.098225 -0.098225 0.209087 14 H -0.000684 -0.000033 -0.029702 0.365869 -0.031302 0.004091 15 H -0.000033 -0.000684 0.004091 -0.031302 0.365869 -0.029702 16 O 0.000000 0.002158 -0.000008 0.003832 -0.074053 0.590954 17 O 0.002158 0.000000 0.590954 -0.074053 0.003832 -0.000008 18 C 0.004806 -0.045513 0.000600 -0.009482 -0.004649 -0.004081 19 H -0.000129 -0.000899 -0.000192 0.000913 -0.008217 0.007960 20 H -0.000103 -0.000810 -0.000058 0.000118 0.001864 0.000185 21 C -0.045513 0.004806 -0.004081 -0.004649 -0.009482 0.000600 22 H -0.000899 -0.000129 0.007960 -0.008217 0.000913 -0.000192 23 H -0.000810 -0.000103 0.000185 0.001864 0.000118 -0.000058 13 14 15 16 17 18 1 C -0.000002 -0.000017 -0.004738 0.000156 0.000003 -0.031818 2 C -0.000002 -0.004738 -0.000017 0.000003 0.000156 -0.029367 3 C -0.001347 -0.010208 0.000915 0.000013 -0.000623 -0.033532 4 C -0.001347 0.000915 -0.010208 -0.000623 0.000013 0.381304 5 H 0.000000 -0.000002 0.000777 -0.000001 0.000000 0.005151 6 H 0.000000 0.000777 -0.000002 0.000000 -0.000001 -0.000144 7 H 0.000042 -0.000684 -0.000033 0.000000 0.002158 0.004806 8 H 0.000042 -0.000033 -0.000684 0.002158 0.000000 -0.045513 9 C 0.209087 -0.029702 0.004091 -0.000008 0.590954 0.000600 10 C -0.098225 0.365869 -0.031302 0.003832 -0.074053 -0.009482 11 C -0.098225 -0.031302 0.365869 -0.074053 0.003832 -0.004649 12 C 0.209087 0.004091 -0.029702 0.590954 -0.000008 -0.004081 13 O 8.376181 0.002657 0.002657 -0.063851 -0.063851 0.001221 14 H 0.002657 0.528287 -0.002775 -0.000034 0.000190 0.000096 15 H 0.002657 -0.002775 0.528287 0.000190 -0.000034 0.000908 16 O -0.063851 -0.000034 0.000190 7.998492 -0.000030 -0.003707 17 O -0.063851 0.000190 -0.000034 -0.000030 7.998492 0.000024 18 C 0.001221 0.000096 0.000908 -0.003707 0.000024 5.081261 19 H -0.000003 -0.000021 0.000148 0.004245 -0.000013 0.360087 20 H 0.000040 0.000005 -0.000035 -0.000021 -0.000001 0.376815 21 C 0.001221 0.000908 0.000096 0.000024 -0.003707 0.321512 22 H -0.000003 0.000148 -0.000021 -0.000013 0.004245 -0.026268 23 H 0.000040 -0.000035 0.000005 -0.000001 -0.000021 -0.032829 19 20 21 22 23 1 C 0.003525 -0.006105 -0.029367 0.000809 0.001709 2 C 0.000809 0.001709 -0.031818 0.003525 -0.006105 3 C 0.001458 0.001985 0.381304 -0.031109 -0.038408 4 C -0.031109 -0.038408 -0.033532 0.001458 0.001985 5 H -0.000168 -0.000045 -0.000144 0.000013 -0.000004 6 H 0.000013 -0.000004 0.005151 -0.000168 -0.000045 7 H -0.000129 -0.000103 -0.045513 -0.000899 -0.000810 8 H -0.000899 -0.000810 0.004806 -0.000129 -0.000103 9 C -0.000192 -0.000058 -0.004081 0.007960 0.000185 10 C 0.000913 0.000118 -0.004649 -0.008217 0.001864 11 C -0.008217 0.001864 -0.009482 0.000913 0.000118 12 C 0.007960 0.000185 0.000600 -0.000192 -0.000058 13 O -0.000003 0.000040 0.001221 -0.000003 0.000040 14 H -0.000021 0.000005 0.000908 0.000148 -0.000035 15 H 0.000148 -0.000035 0.000096 -0.000021 0.000005 16 O 0.004245 -0.000021 0.000024 -0.000013 -0.000001 17 O -0.000013 -0.000001 -0.003707 0.004245 -0.000021 18 C 0.360087 0.376815 0.321512 -0.026268 -0.032829 19 H 0.544452 -0.035938 -0.026268 -0.008526 0.003827 20 H -0.035938 0.572291 -0.032829 0.003827 -0.012212 21 C -0.026268 -0.032829 5.081261 0.360087 0.376815 22 H -0.008526 0.003827 0.360087 0.544452 -0.035938 23 H 0.003827 -0.012212 0.376815 -0.035938 0.572291 Mulliken charges: 1 1 C -0.099844 2 C -0.099844 3 C -0.129701 4 C -0.129701 5 H 0.142426 6 H 0.142426 7 H 0.163750 8 H 0.163750 9 C 0.624807 10 C -0.220996 11 C -0.220996 12 C 0.624807 13 O -0.475419 14 H 0.175610 15 H 0.175610 16 O -0.457725 17 O -0.457725 18 C -0.312393 19 H 0.184046 20 H 0.167730 21 C -0.312393 22 H 0.184046 23 H 0.167730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042582 2 C 0.042582 3 C 0.034049 4 C 0.034049 9 C 0.624807 10 C -0.045387 11 C -0.045387 12 C 0.624807 13 O -0.475419 16 O -0.457725 17 O -0.457725 18 C 0.039383 21 C 0.039383 Electronic spatial extent (au): = 1897.9421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6310 Y= 5.3052 Z= 0.0000 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.4206 YY= -81.4282 ZZ= -81.7944 XY= 1.7986 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7938 YY= -4.2138 ZZ= -4.5800 XY= 1.7986 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8654 YYY= 0.6011 ZZZ= 0.0000 XYY= -10.7805 XXY= -0.2095 XXZ= 0.0000 XZZ= -4.0827 YZZ= 26.9275 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.9030 YYYY= -1249.9026 ZZZZ= -844.9270 XXXY= -4.2242 XXXZ= 0.0000 YYYX= -8.2062 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -253.6019 XXZZ= -189.1903 YYZZ= -374.7281 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9413 N-N= 8.141690486991D+02 E-N=-3.055691163298D+03 KE= 6.071047464818D+02 Symmetry A' KE= 3.422007200406D+02 Symmetry A" KE= 2.649040264412D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C10H10O3|XZ7013|14- Dec-2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity||exo TS 631 NEW||0,1|C,0.6175908518,-2.3571397292,0.7017279906|C ,0.6175908518,-2.3571397292,-0.7017279906|C,-0.1474114397,-1.404358867 5,-1.3672750228|C,-0.1474114397,-1.4043588675,1.3672750228|H,1.3740524 042,-2.9240437646,1.2397546098|H,1.3740524042,-2.9240437646,-1.2397546 098|H,-0.0384744599,-1.282471433,-2.4423766985|H,-0.0384744599,-1.2824 71433,2.4423766985|C,0.2585702716,1.4788748812,-1.1385703695|C,1.13563 28563,0.3715458682,-0.6989440382|C,1.1356328563,0.3715458682,0.6989440 382|C,0.2585702716,1.4788748812,1.1385703695|O,-0.3215299144,2.0512556 663,0.|H,1.9446294164,0.0528403181,-1.3397339855|H,1.9446294164,0.0528 403181,1.3397339855|O,0.0029767633,1.8798902484,2.2426577815|O,0.00297 67633,1.8798902484,-2.2426577815|C,-1.4760415377,-0.976925218,0.779195 6929|H,-1.7865988835,-0.0094048647,1.1832577703|H,-2.2218442873,-1.697 1037779,1.1405378139|C,-1.4760415377,-0.976925218,-0.7791956929|H,-1.7 865988835,-0.0094048647,-1.1832577703|H,-2.2218442873,-1.6971037779,-1 .1405378139||Version=EM64W-G09RevD.01|State=1-A'|HF=-612.679311|RMSD=6 .703e-009|RMSF=5.150e-006|Dipole=0.5601835,-2.1105637,0.|Quadrupole=6. 627126,-3.2219861,-3.4051399,0.958183,0.,0.|PG=CS [SG(O1),X(C10H10O2)] ||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 6 minutes 39.0 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 17:13:31 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exo\exo TS 631 NEW.chk" -------------- exo TS 631 NEW -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6175908518,-2.3571397292,0.7017279906 C,0,0.6175908518,-2.3571397292,-0.7017279906 C,0,-0.1474114397,-1.4043588675,-1.3672750228 C,0,-0.1474114397,-1.4043588675,1.3672750228 H,0,1.3740524042,-2.9240437646,1.2397546098 H,0,1.3740524042,-2.9240437646,-1.2397546098 H,0,-0.0384744599,-1.282471433,-2.4423766985 H,0,-0.0384744599,-1.282471433,2.4423766985 C,0,0.2585702716,1.4788748812,-1.1385703695 C,0,1.1356328563,0.3715458682,-0.6989440382 C,0,1.1356328563,0.3715458682,0.6989440382 C,0,0.2585702716,1.4788748812,1.1385703695 O,0,-0.3215299144,2.0512556663,0. H,0,1.9446294164,0.0528403181,-1.3397339855 H,0,1.9446294164,0.0528403181,1.3397339855 O,0,0.0029767633,1.8798902484,2.2426577815 O,0,0.0029767633,1.8798902484,-2.2426577815 C,0,-1.4760415377,-0.976925218,0.7791956929 H,0,-1.7865988835,-0.0094048647,1.1832577703 H,0,-2.2218442873,-1.6971037779,1.1405378139 C,0,-1.4760415377,-0.976925218,-0.7791956929 H,0,-1.7865988835,-0.0094048647,-1.1832577703 H,0,-2.2218442873,-1.6971037779,-1.1405378139 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4035 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3914 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3914 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0877 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 2.2906 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.5145 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.2906 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.5145 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4794 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.4002 calculate D2E/DX2 analytically ! ! R14 R(9,17) 1.2021 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3979 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0801 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4794 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0801 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.4002 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.2021 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0935 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0979 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5584 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0935 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5765 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6465 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1768 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5765 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.6465 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.1768 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.6414 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 94.7824 calculate D2E/DX2 analytically ! ! A9 A(2,3,21) 119.3307 calculate D2E/DX2 analytically ! ! A10 A(7,3,10) 98.3631 calculate D2E/DX2 analytically ! ! A11 A(7,3,21) 116.112 calculate D2E/DX2 analytically ! ! A12 A(10,3,21) 99.1654 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.6414 calculate D2E/DX2 analytically ! ! A14 A(1,4,11) 94.7824 calculate D2E/DX2 analytically ! ! A15 A(1,4,18) 119.3307 calculate D2E/DX2 analytically ! ! A16 A(8,4,11) 98.3631 calculate D2E/DX2 analytically ! ! A17 A(8,4,18) 116.112 calculate D2E/DX2 analytically ! ! A18 A(11,4,18) 99.1654 calculate D2E/DX2 analytically ! ! A19 A(10,9,13) 108.0565 calculate D2E/DX2 analytically ! ! A20 A(10,9,17) 130.4401 calculate D2E/DX2 analytically ! ! A21 A(13,9,17) 121.4922 calculate D2E/DX2 analytically ! ! A22 A(3,10,9) 99.2958 calculate D2E/DX2 analytically ! ! A23 A(3,10,11) 106.9643 calculate D2E/DX2 analytically ! ! A24 A(3,10,14) 91.0127 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 107.2872 calculate D2E/DX2 analytically ! ! A26 A(9,10,14) 119.248 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 126.3885 calculate D2E/DX2 analytically ! ! A28 A(4,11,10) 106.9643 calculate D2E/DX2 analytically ! ! A29 A(4,11,12) 99.2958 calculate D2E/DX2 analytically ! ! A30 A(4,11,15) 91.0127 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 107.2872 calculate D2E/DX2 analytically ! ! A32 A(10,11,15) 126.3885 calculate D2E/DX2 analytically ! ! A33 A(12,11,15) 119.248 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 108.0565 calculate D2E/DX2 analytically ! ! A35 A(11,12,16) 130.4401 calculate D2E/DX2 analytically ! ! A36 A(13,12,16) 121.4922 calculate D2E/DX2 analytically ! ! A37 A(9,13,12) 108.8127 calculate D2E/DX2 analytically ! ! A38 A(4,18,19) 110.8157 calculate D2E/DX2 analytically ! ! A39 A(4,18,20) 106.4388 calculate D2E/DX2 analytically ! ! A40 A(4,18,21) 112.8483 calculate D2E/DX2 analytically ! ! A41 A(19,18,20) 105.4167 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 111.6849 calculate D2E/DX2 analytically ! ! A43 A(20,18,21) 109.2149 calculate D2E/DX2 analytically ! ! A44 A(3,21,18) 112.8483 calculate D2E/DX2 analytically ! ! A45 A(3,21,22) 110.8157 calculate D2E/DX2 analytically ! ! A46 A(3,21,23) 106.4388 calculate D2E/DX2 analytically ! ! A47 A(18,21,22) 111.6849 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 109.2149 calculate D2E/DX2 analytically ! ! A49 A(22,21,23) 105.4167 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 165.61 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -165.61 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -170.1765 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,11) -67.7295 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,18) 35.5884 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -4.645 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,11) 97.802 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,18) -158.8802 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 170.1765 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 67.7295 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -35.5884 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 4.645 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,10) -97.802 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,21) 158.8802 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,9) -169.5646 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,11) -58.1727 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,14) 70.5635 calculate D2E/DX2 analytically ! ! D20 D(7,3,10,9) 69.5093 calculate D2E/DX2 analytically ! ! D21 D(7,3,10,11) -179.0988 calculate D2E/DX2 analytically ! ! D22 D(7,3,10,14) -50.3626 calculate D2E/DX2 analytically ! ! D23 D(21,3,10,9) -48.8064 calculate D2E/DX2 analytically ! ! D24 D(21,3,10,11) 62.5855 calculate D2E/DX2 analytically ! ! D25 D(21,3,10,14) -168.6783 calculate D2E/DX2 analytically ! ! D26 D(2,3,21,18) 33.6816 calculate D2E/DX2 analytically ! ! D27 D(2,3,21,22) 159.7785 calculate D2E/DX2 analytically ! ! D28 D(2,3,21,23) -86.0988 calculate D2E/DX2 analytically ! ! D29 D(7,3,21,18) -171.1996 calculate D2E/DX2 analytically ! ! D30 D(7,3,21,22) -45.1027 calculate D2E/DX2 analytically ! ! D31 D(7,3,21,23) 69.0201 calculate D2E/DX2 analytically ! ! D32 D(10,3,21,18) -67.1266 calculate D2E/DX2 analytically ! ! D33 D(10,3,21,22) 58.9702 calculate D2E/DX2 analytically ! ! D34 D(10,3,21,23) 173.093 calculate D2E/DX2 analytically ! ! D35 D(1,4,11,10) 58.1727 calculate D2E/DX2 analytically ! ! D36 D(1,4,11,12) 169.5646 calculate D2E/DX2 analytically ! ! D37 D(1,4,11,15) -70.5635 calculate D2E/DX2 analytically ! ! D38 D(8,4,11,10) 179.0988 calculate D2E/DX2 analytically ! ! D39 D(8,4,11,12) -69.5093 calculate D2E/DX2 analytically ! ! D40 D(8,4,11,15) 50.3626 calculate D2E/DX2 analytically ! ! D41 D(18,4,11,10) -62.5855 calculate D2E/DX2 analytically ! ! D42 D(18,4,11,12) 48.8064 calculate D2E/DX2 analytically ! ! D43 D(18,4,11,15) 168.6783 calculate D2E/DX2 analytically ! ! D44 D(1,4,18,19) -159.7785 calculate D2E/DX2 analytically ! ! D45 D(1,4,18,20) 86.0988 calculate D2E/DX2 analytically ! ! D46 D(1,4,18,21) -33.6816 calculate D2E/DX2 analytically ! ! D47 D(8,4,18,19) 45.1027 calculate D2E/DX2 analytically ! ! D48 D(8,4,18,20) -69.0201 calculate D2E/DX2 analytically ! ! D49 D(8,4,18,21) 171.1996 calculate D2E/DX2 analytically ! ! D50 D(11,4,18,19) -58.9702 calculate D2E/DX2 analytically ! ! D51 D(11,4,18,20) -173.093 calculate D2E/DX2 analytically ! ! D52 D(11,4,18,21) 67.1266 calculate D2E/DX2 analytically ! ! D53 D(13,9,10,3) 106.856 calculate D2E/DX2 analytically ! ! D54 D(13,9,10,11) -4.2802 calculate D2E/DX2 analytically ! ! D55 D(13,9,10,14) -156.7028 calculate D2E/DX2 analytically ! ! D56 D(17,9,10,3) -71.9104 calculate D2E/DX2 analytically ! ! D57 D(17,9,10,11) 176.9534 calculate D2E/DX2 analytically ! ! D58 D(17,9,10,14) 24.5309 calculate D2E/DX2 analytically ! ! D59 D(10,9,13,12) 7.0329 calculate D2E/DX2 analytically ! ! D60 D(17,9,13,12) -174.0682 calculate D2E/DX2 analytically ! ! D61 D(3,10,11,4) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,10,11,12) -105.7718 calculate D2E/DX2 analytically ! ! D63 D(3,10,11,15) 104.3451 calculate D2E/DX2 analytically ! ! D64 D(9,10,11,4) 105.7718 calculate D2E/DX2 analytically ! ! D65 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D66 D(9,10,11,15) -149.8831 calculate D2E/DX2 analytically ! ! D67 D(14,10,11,4) -104.3451 calculate D2E/DX2 analytically ! ! D68 D(14,10,11,12) 149.8831 calculate D2E/DX2 analytically ! ! D69 D(14,10,11,15) 0.0 calculate D2E/DX2 analytically ! ! D70 D(4,11,12,13) -106.856 calculate D2E/DX2 analytically ! ! D71 D(4,11,12,16) 71.9104 calculate D2E/DX2 analytically ! ! D72 D(10,11,12,13) 4.2802 calculate D2E/DX2 analytically ! ! D73 D(10,11,12,16) -176.9534 calculate D2E/DX2 analytically ! ! D74 D(15,11,12,13) 156.7028 calculate D2E/DX2 analytically ! ! D75 D(15,11,12,16) -24.5309 calculate D2E/DX2 analytically ! ! D76 D(11,12,13,9) -7.0329 calculate D2E/DX2 analytically ! ! D77 D(16,12,13,9) 174.0682 calculate D2E/DX2 analytically ! ! D78 D(4,18,21,3) 0.0 calculate D2E/DX2 analytically ! ! D79 D(4,18,21,22) -125.6292 calculate D2E/DX2 analytically ! ! D80 D(4,18,21,23) 118.1679 calculate D2E/DX2 analytically ! ! D81 D(19,18,21,3) 125.6292 calculate D2E/DX2 analytically ! ! D82 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D83 D(19,18,21,23) -116.2029 calculate D2E/DX2 analytically ! ! D84 D(20,18,21,3) -118.1679 calculate D2E/DX2 analytically ! ! D85 D(20,18,21,22) 116.2029 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,23) 0.0 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 0.617591 -2.357140 0.701728 2 6 0 0.617591 -2.357140 -0.701728 3 6 0 -0.147411 -1.404359 -1.367275 4 6 0 -0.147411 -1.404359 1.367275 5 1 0 1.374052 -2.924044 1.239755 6 1 0 1.374052 -2.924044 -1.239755 7 1 0 -0.038474 -1.282471 -2.442377 8 1 0 -0.038474 -1.282471 2.442377 9 6 0 0.258570 1.478875 -1.138570 10 6 0 1.135633 0.371546 -0.698944 11 6 0 1.135633 0.371546 0.698944 12 6 0 0.258570 1.478875 1.138570 13 8 0 -0.321530 2.051256 0.000000 14 1 0 1.944629 0.052840 -1.339734 15 1 0 1.944629 0.052840 1.339734 16 8 0 0.002977 1.879890 2.242658 17 8 0 0.002977 1.879890 -2.242658 18 6 0 -1.476042 -0.976925 0.779196 19 1 0 -1.786599 -0.009405 1.183258 20 1 0 -2.221844 -1.697104 1.140538 21 6 0 -1.476042 -0.976925 -0.779196 22 1 0 -1.786599 -0.009405 -1.183258 23 1 0 -2.221844 -1.697104 -1.140538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403456 0.000000 3 C 2.402872 1.391392 0.000000 4 C 1.391392 2.402872 2.734550 0.000000 5 H 1.087698 2.159391 3.379482 2.154195 0.000000 6 H 2.159391 1.087698 2.154195 3.379482 2.479509 7 H 3.386846 2.148300 1.087459 3.813157 4.271777 8 H 2.148300 3.386846 3.813157 1.087459 2.477154 9 C 4.269731 3.877465 2.920644 3.841500 5.127029 10 C 3.110623 2.777427 2.290569 3.011528 3.830967 11 C 2.777427 3.110623 3.011528 2.290569 3.348168 12 C 3.877465 4.269731 3.841500 2.920644 4.543152 13 O 4.561614 4.561614 3.720353 3.720353 5.400518 14 H 3.425872 2.824197 2.549671 3.718597 3.980095 15 H 2.824197 3.425872 3.718597 2.549671 3.032720 16 O 4.550235 5.196112 4.882676 3.402235 5.095434 17 O 5.196112 4.550235 3.402235 4.882676 6.089731 18 C 2.508842 2.912288 2.560331 1.514528 3.482301 19 H 3.394681 3.852942 3.337372 2.160253 4.299771 20 H 2.947981 3.448475 3.267736 2.107221 3.800750 21 C 2.912288 2.508842 1.514528 2.560331 3.998808 22 H 3.852942 3.394681 2.160253 3.337372 4.935162 23 H 3.448475 2.947981 2.107221 3.267736 4.483486 6 7 8 9 10 6 H 0.000000 7 H 2.477154 0.000000 8 H 4.271777 4.884753 0.000000 9 C 4.543152 3.068091 4.531716 0.000000 10 C 3.348168 2.674670 3.739278 1.479421 0.000000 11 C 3.830967 3.739278 2.674670 2.317731 1.397888 12 C 5.127029 4.531716 3.068091 2.277141 2.317731 13 O 5.400518 4.142350 4.142350 1.400171 2.330938 14 H 3.032720 2.632789 4.474385 2.217394 1.080121 15 H 3.980095 4.474385 2.632789 3.319392 2.216361 16 O 6.089731 5.652592 3.168933 3.414505 3.494429 17 O 5.095434 3.168933 5.652592 1.202144 2.437430 18 C 3.998808 3.540973 2.219488 3.566183 3.290002 19 H 4.935162 4.221595 2.502402 3.433450 3.496748 20 H 4.483486 4.216195 2.575618 4.629647 4.351512 21 C 3.482301 2.219488 3.540973 3.028033 2.940350 22 H 4.299771 2.502402 4.221595 2.529761 2.986490 23 H 3.800750 2.575618 4.216195 4.029802 3.968245 11 12 13 14 15 11 C 0.000000 12 C 1.479421 0.000000 13 O 2.330938 1.400171 0.000000 14 H 2.216361 3.319392 3.305152 0.000000 15 H 1.080121 2.217394 3.305152 2.679468 0.000000 16 O 2.437430 1.202144 2.272484 4.465608 2.814853 17 O 3.494429 3.414505 2.272484 2.814853 4.465608 18 C 2.940350 3.028033 3.333155 4.153465 3.616021 19 H 2.986490 2.529761 2.791567 4.504601 3.735027 20 H 3.968245 4.029802 4.354563 5.154954 4.523437 21 C 3.290002 3.566183 3.333155 3.616021 4.153465 22 H 3.496748 3.433450 2.791567 3.735027 4.504601 23 H 4.351512 4.629647 4.354563 4.523437 5.154954 16 17 18 19 20 16 O 0.000000 17 O 4.485316 0.000000 18 C 3.534206 4.413671 0.000000 19 H 2.809688 4.302199 1.093530 0.000000 20 H 4.354237 5.402844 1.097929 1.743442 0.000000 21 C 4.413671 3.534206 1.558391 2.209924 2.181801 22 H 4.302199 2.809688 2.209924 2.366516 2.904788 23 H 5.402844 4.354237 2.181801 2.904788 2.281076 21 22 23 21 C 0.000000 22 H 1.093530 0.000000 23 H 1.097929 1.743442 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701433 2.332865 0.701728 2 6 0 -0.701433 2.332865 -0.701728 3 6 0 0.099970 1.410492 -1.367275 4 6 0 0.099970 1.410492 1.367275 5 1 0 -1.479326 2.869984 1.239755 6 1 0 -1.479326 2.869984 -1.239755 7 1 0 -0.004155 1.284468 -2.442377 8 1 0 -0.004155 1.284468 2.442377 9 6 0 -0.193809 -1.486326 -1.138570 10 6 0 -1.113186 -0.413870 -0.698944 11 6 0 -1.113186 -0.413870 0.698944 12 6 0 -0.193809 -1.486326 1.138570 13 8 0 0.408068 -2.035762 0.000000 14 1 0 -1.933942 -0.126801 -1.339734 15 1 0 -1.933942 -0.126801 1.339734 16 8 0 0.077155 -1.877120 2.242658 17 8 0 0.077155 -1.877120 -2.242658 18 6 0 1.444187 1.034943 0.779196 19 1 0 1.792060 0.080205 1.183258 20 1 0 2.161479 1.783524 1.140538 21 6 0 1.444187 1.034943 -0.779196 22 1 0 1.792060 0.080205 -1.183258 23 1 0 2.161479 1.783524 -1.140538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958691 0.8576480 0.6606281 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1690486991 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.46D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\exo\exo TS 631 NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.679310958 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.02D-14 2.56D-09 XBig12= 2.13D+02 1.05D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.02D-14 2.56D-09 XBig12= 4.99D+01 1.28D+00. 39 vectors produced by pass 2 Test12= 2.02D-14 2.56D-09 XBig12= 1.45D+00 1.80D-01. 39 vectors produced by pass 3 Test12= 2.02D-14 2.56D-09 XBig12= 2.09D-02 3.17D-02. 39 vectors produced by pass 4 Test12= 2.02D-14 2.56D-09 XBig12= 1.02D-04 1.46D-03. 39 vectors produced by pass 5 Test12= 2.02D-14 2.56D-09 XBig12= 2.66D-07 5.73D-05. 23 vectors produced by pass 6 Test12= 2.02D-14 2.56D-09 XBig12= 5.19D-10 2.60D-06. 3 vectors produced by pass 7 Test12= 2.02D-14 2.56D-09 XBig12= 7.75D-13 1.03D-07. 1 vectors produced by pass 8 Test12= 2.02D-14 2.56D-09 XBig12= 1.54D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 261 with 39 vectors. Isotropic polarizability for W= 0.000000 111.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20909 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07839 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40196 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83832 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03240 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39702 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48136 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25726 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42319 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899073 0.514811 -0.039101 0.538863 0.370493 -0.047984 2 C 0.514811 4.899073 0.538863 -0.039101 -0.047984 0.370493 3 C -0.039101 0.538863 4.979782 -0.022524 0.005577 -0.048888 4 C 0.538863 -0.039101 -0.022524 4.979782 -0.048888 0.005577 5 H 0.370493 -0.047984 0.005577 -0.048888 0.585945 -0.006812 6 H -0.047984 0.370493 -0.048888 0.005577 -0.006812 0.585945 7 H 0.006560 -0.039222 0.364986 0.000205 -0.000125 -0.006821 8 H -0.039222 0.006560 0.000205 0.364986 -0.006821 -0.000125 9 C 0.000411 0.000629 -0.001985 -0.000146 0.000006 -0.000021 10 C -0.028570 -0.010274 0.099025 -0.016543 -0.000162 0.000789 11 C -0.010274 -0.028570 -0.016543 0.099025 0.000789 -0.000162 12 C 0.000629 0.000411 -0.000146 -0.001985 -0.000021 0.000006 13 O -0.000002 -0.000002 -0.001347 -0.001347 0.000000 0.000000 14 H -0.000017 -0.004738 -0.010208 0.000915 -0.000002 0.000777 15 H -0.004738 -0.000017 0.000915 -0.010208 0.000777 -0.000002 16 O 0.000156 0.000003 0.000013 -0.000623 -0.000001 0.000000 17 O 0.000003 0.000156 -0.000623 0.000013 0.000000 -0.000001 18 C -0.031818 -0.029367 -0.033532 0.381304 0.005151 -0.000144 19 H 0.003525 0.000809 0.001458 -0.031109 -0.000168 0.000013 20 H -0.006105 0.001709 0.001985 -0.038408 -0.000045 -0.000004 21 C -0.029367 -0.031818 0.381304 -0.033532 -0.000144 0.005151 22 H 0.000809 0.003525 -0.031109 0.001458 0.000013 -0.000168 23 H 0.001709 -0.006105 -0.038408 0.001985 -0.000004 -0.000045 7 8 9 10 11 12 1 C 0.006560 -0.039222 0.000411 -0.028570 -0.010274 0.000629 2 C -0.039222 0.006560 0.000629 -0.010274 -0.028570 0.000411 3 C 0.364986 0.000205 -0.001985 0.099025 -0.016543 -0.000146 4 C 0.000205 0.364986 -0.000146 -0.016543 0.099025 -0.001985 5 H -0.000125 -0.006821 0.000006 -0.000162 0.000789 -0.000021 6 H -0.006821 -0.000125 -0.000021 0.000789 -0.000162 0.000006 7 H 0.562648 -0.000003 -0.000329 -0.011801 0.001322 -0.000007 8 H -0.000003 0.562648 -0.000007 0.001322 -0.011801 -0.000329 9 C -0.000329 -0.000007 4.324126 0.327334 -0.029128 -0.024533 10 C -0.011801 0.001322 0.327334 5.385468 0.356867 -0.029128 11 C 0.001322 -0.011801 -0.029128 0.356867 5.385468 0.327334 12 C -0.000007 -0.000329 -0.024533 -0.029128 0.327334 4.324126 13 O 0.000042 0.000042 0.209087 -0.098225 -0.098225 0.209087 14 H -0.000684 -0.000033 -0.029702 0.365869 -0.031302 0.004091 15 H -0.000033 -0.000684 0.004091 -0.031302 0.365869 -0.029702 16 O 0.000000 0.002158 -0.000008 0.003832 -0.074053 0.590954 17 O 0.002158 0.000000 0.590954 -0.074053 0.003832 -0.000008 18 C 0.004806 -0.045513 0.000600 -0.009482 -0.004649 -0.004081 19 H -0.000129 -0.000899 -0.000192 0.000913 -0.008217 0.007960 20 H -0.000103 -0.000810 -0.000058 0.000118 0.001864 0.000185 21 C -0.045513 0.004806 -0.004081 -0.004649 -0.009482 0.000600 22 H -0.000899 -0.000129 0.007960 -0.008217 0.000913 -0.000192 23 H -0.000810 -0.000103 0.000185 0.001864 0.000118 -0.000058 13 14 15 16 17 18 1 C -0.000002 -0.000017 -0.004738 0.000156 0.000003 -0.031818 2 C -0.000002 -0.004738 -0.000017 0.000003 0.000156 -0.029367 3 C -0.001347 -0.010208 0.000915 0.000013 -0.000623 -0.033532 4 C -0.001347 0.000915 -0.010208 -0.000623 0.000013 0.381304 5 H 0.000000 -0.000002 0.000777 -0.000001 0.000000 0.005151 6 H 0.000000 0.000777 -0.000002 0.000000 -0.000001 -0.000144 7 H 0.000042 -0.000684 -0.000033 0.000000 0.002158 0.004806 8 H 0.000042 -0.000033 -0.000684 0.002158 0.000000 -0.045513 9 C 0.209087 -0.029702 0.004091 -0.000008 0.590954 0.000600 10 C -0.098225 0.365869 -0.031302 0.003832 -0.074053 -0.009482 11 C -0.098225 -0.031302 0.365869 -0.074053 0.003832 -0.004649 12 C 0.209087 0.004091 -0.029702 0.590954 -0.000008 -0.004081 13 O 8.376182 0.002657 0.002657 -0.063851 -0.063851 0.001221 14 H 0.002657 0.528287 -0.002775 -0.000034 0.000190 0.000096 15 H 0.002657 -0.002775 0.528287 0.000190 -0.000034 0.000908 16 O -0.063851 -0.000034 0.000190 7.998492 -0.000030 -0.003707 17 O -0.063851 0.000190 -0.000034 -0.000030 7.998492 0.000024 18 C 0.001221 0.000096 0.000908 -0.003707 0.000024 5.081261 19 H -0.000003 -0.000021 0.000148 0.004245 -0.000013 0.360087 20 H 0.000040 0.000005 -0.000035 -0.000021 -0.000001 0.376815 21 C 0.001221 0.000908 0.000096 0.000024 -0.003707 0.321512 22 H -0.000003 0.000148 -0.000021 -0.000013 0.004245 -0.026268 23 H 0.000040 -0.000035 0.000005 -0.000001 -0.000021 -0.032829 19 20 21 22 23 1 C 0.003525 -0.006105 -0.029367 0.000809 0.001709 2 C 0.000809 0.001709 -0.031818 0.003525 -0.006105 3 C 0.001458 0.001985 0.381304 -0.031109 -0.038408 4 C -0.031109 -0.038408 -0.033532 0.001458 0.001985 5 H -0.000168 -0.000045 -0.000144 0.000013 -0.000004 6 H 0.000013 -0.000004 0.005151 -0.000168 -0.000045 7 H -0.000129 -0.000103 -0.045513 -0.000899 -0.000810 8 H -0.000899 -0.000810 0.004806 -0.000129 -0.000103 9 C -0.000192 -0.000058 -0.004081 0.007960 0.000185 10 C 0.000913 0.000118 -0.004649 -0.008217 0.001864 11 C -0.008217 0.001864 -0.009482 0.000913 0.000118 12 C 0.007960 0.000185 0.000600 -0.000192 -0.000058 13 O -0.000003 0.000040 0.001221 -0.000003 0.000040 14 H -0.000021 0.000005 0.000908 0.000148 -0.000035 15 H 0.000148 -0.000035 0.000096 -0.000021 0.000005 16 O 0.004245 -0.000021 0.000024 -0.000013 -0.000001 17 O -0.000013 -0.000001 -0.003707 0.004245 -0.000021 18 C 0.360087 0.376815 0.321512 -0.026268 -0.032829 19 H 0.544451 -0.035938 -0.026268 -0.008526 0.003827 20 H -0.035938 0.572292 -0.032829 0.003827 -0.012212 21 C -0.026268 -0.032829 5.081261 0.360087 0.376815 22 H -0.008526 0.003827 0.360087 0.544451 -0.035938 23 H 0.003827 -0.012212 0.376815 -0.035938 0.572292 Mulliken charges: 1 1 C -0.099844 2 C -0.099844 3 C -0.129701 4 C -0.129701 5 H 0.142426 6 H 0.142426 7 H 0.163750 8 H 0.163750 9 C 0.624808 10 C -0.220996 11 C -0.220996 12 C 0.624808 13 O -0.475420 14 H 0.175610 15 H 0.175610 16 O -0.457725 17 O -0.457725 18 C -0.312393 19 H 0.184046 20 H 0.167730 21 C -0.312393 22 H 0.184046 23 H 0.167730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042582 2 C 0.042582 3 C 0.034049 4 C 0.034049 9 C 0.624808 10 C -0.045386 11 C -0.045386 12 C 0.624808 13 O -0.475420 16 O -0.457725 17 O -0.457725 18 C 0.039383 21 C 0.039383 APT charges: 1 1 C -0.068601 2 C -0.068601 3 C 0.073252 4 C 0.073252 5 H 0.031953 6 H 0.031953 7 H 0.003949 8 H 0.003949 9 C 1.096894 10 C -0.129739 11 C -0.129739 12 C 1.096894 13 O -0.751416 14 H 0.019721 15 H 0.019721 16 O -0.700608 17 O -0.700608 18 C 0.047669 19 H 0.012524 20 H -0.011306 21 C 0.047669 22 H 0.012524 23 H -0.011306 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036648 2 C -0.036648 3 C 0.077201 4 C 0.077201 9 C 1.096894 10 C -0.110018 11 C -0.110018 12 C 1.096894 13 O -0.751416 16 O -0.700608 17 O -0.700608 18 C 0.048887 21 C 0.048887 Electronic spatial extent (au): = 1897.9421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6310 Y= 5.3052 Z= 0.0000 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.4206 YY= -81.4282 ZZ= -81.7944 XY= 1.7986 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7938 YY= -4.2138 ZZ= -4.5800 XY= 1.7986 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8654 YYY= 0.6011 ZZZ= 0.0000 XYY= -10.7806 XXY= -0.2095 XXZ= 0.0000 XZZ= -4.0827 YZZ= 26.9275 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.9029 YYYY= -1249.9028 ZZZZ= -844.9269 XXXY= -4.2243 XXXZ= 0.0000 YYYX= -8.2063 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -253.6019 XXZZ= -189.1903 YYZZ= -374.7281 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9413 N-N= 8.141690486991D+02 E-N=-3.055691174346D+03 KE= 6.071047520244D+02 Symmetry A' KE= 3.422007238525D+02 Symmetry A" KE= 2.649040281719D+02 Exact polarizability: 86.867 -4.415 125.188 0.000 0.000 122.750 Approx polarizability: 134.570 -7.546 224.821 0.000 0.000 242.575 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.4508 -13.9169 -11.8014 -0.0015 -0.0011 -0.0008 Low frequencies --- 2.9327 53.3067 109.0908 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.6597283 17.1571363 16.5046215 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 -- -448.4508 53.1921 109.0863 Red. masses -- 7.7838 4.6186 5.9093 Frc consts -- 0.9223 0.0077 0.0414 IR Inten -- 5.5121 0.4093 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 -0.07 0.04 -0.09 -0.05 -0.12 0.09 2 6 0.02 -0.02 -0.06 0.07 -0.04 -0.09 0.05 0.12 0.09 3 6 0.18 0.33 -0.09 0.11 -0.10 0.04 0.11 0.26 -0.02 4 6 0.18 0.33 0.09 -0.11 0.10 0.04 -0.11 -0.26 -0.02 5 1 -0.15 -0.20 -0.01 -0.12 0.07 -0.20 -0.09 -0.21 0.12 6 1 -0.15 -0.20 0.01 0.12 -0.07 -0.20 0.09 0.21 0.12 7 1 0.10 0.19 -0.07 0.21 -0.17 0.04 0.14 0.39 -0.03 8 1 0.10 0.19 0.07 -0.21 0.17 0.04 -0.14 -0.39 -0.03 9 6 -0.02 -0.04 0.01 -0.09 -0.01 -0.05 -0.04 -0.08 -0.03 10 6 -0.24 -0.29 0.08 -0.03 0.02 0.02 0.00 -0.05 -0.09 11 6 -0.24 -0.29 -0.08 0.03 -0.02 0.02 0.00 0.05 -0.09 12 6 -0.02 -0.04 -0.01 0.09 0.01 -0.05 0.04 0.08 -0.03 13 8 0.03 -0.01 0.00 0.00 0.00 -0.09 0.00 0.00 0.02 14 1 0.04 0.12 -0.07 -0.04 0.06 0.06 0.05 0.02 -0.12 15 1 0.04 0.12 0.07 0.04 -0.06 0.06 -0.05 -0.02 -0.12 16 8 0.01 0.02 0.00 0.19 0.02 -0.07 0.10 0.24 0.01 17 8 0.01 0.02 0.00 -0.19 -0.02 -0.07 -0.10 -0.24 0.01 18 6 0.02 0.01 0.00 -0.05 0.10 0.19 -0.04 -0.07 0.01 19 1 -0.11 -0.03 0.01 -0.04 0.16 0.34 0.04 -0.07 -0.06 20 1 0.17 -0.11 -0.03 -0.11 0.18 0.15 -0.15 -0.02 0.12 21 6 0.02 0.01 0.00 0.05 -0.10 0.19 0.04 0.07 0.01 22 1 -0.11 -0.03 -0.01 0.04 -0.16 0.34 -0.04 0.07 -0.06 23 1 0.17 -0.11 0.03 0.11 -0.18 0.15 0.15 0.02 0.12 4 5 6 A' A" A' Frequencies -- 135.6734 161.5929 181.6370 Red. masses -- 8.0304 6.4356 13.9068 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7008 0.2093 1.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 0.08 0.07 0.13 0.03 -0.05 0.00 2 6 0.05 -0.08 0.00 -0.08 -0.07 0.13 0.03 -0.05 0.00 3 6 -0.03 -0.15 0.00 -0.17 -0.19 0.14 0.01 -0.06 -0.01 4 6 -0.03 -0.15 0.00 0.17 0.19 0.14 0.01 -0.06 0.01 5 1 0.09 -0.02 0.00 0.13 0.12 0.16 0.04 -0.04 0.00 6 1 0.09 -0.02 0.00 -0.13 -0.12 0.16 0.04 -0.04 0.00 7 1 -0.04 -0.17 0.01 -0.17 -0.16 0.14 0.01 -0.05 -0.01 8 1 -0.04 -0.17 -0.01 0.17 0.16 0.14 0.01 -0.05 0.01 9 6 -0.02 0.12 -0.01 0.07 -0.07 -0.08 0.05 0.12 0.01 10 6 -0.18 -0.04 0.00 0.10 0.07 -0.18 -0.08 -0.01 0.00 11 6 -0.18 -0.04 0.00 -0.10 -0.07 -0.18 -0.08 -0.01 0.00 12 6 -0.02 0.12 0.01 -0.07 0.07 -0.08 0.05 0.12 -0.01 13 8 -0.01 0.14 0.00 0.00 0.00 -0.05 0.52 0.58 0.00 14 1 -0.17 -0.05 -0.02 0.08 -0.07 -0.22 -0.12 -0.10 0.01 15 1 -0.17 -0.05 0.02 -0.08 0.07 -0.22 -0.12 -0.10 -0.01 16 8 0.18 0.29 0.02 0.00 0.21 -0.05 -0.25 -0.18 -0.05 17 8 0.18 0.29 -0.02 0.00 -0.21 -0.05 -0.25 -0.18 0.05 18 6 -0.05 -0.25 0.00 0.06 0.00 0.06 0.00 -0.11 0.00 19 1 -0.10 -0.26 0.01 -0.07 -0.06 0.05 -0.01 -0.11 -0.01 20 1 -0.01 -0.28 0.00 0.22 -0.13 0.02 0.01 -0.12 0.00 21 6 -0.05 -0.25 0.00 -0.06 0.00 0.06 0.00 -0.11 0.00 22 1 -0.10 -0.26 -0.01 0.07 0.06 0.05 -0.01 -0.11 0.01 23 1 -0.01 -0.28 0.00 -0.22 0.13 0.02 0.01 -0.12 0.00 7 8 9 A" A' A' Frequencies -- 223.4327 237.9270 364.2115 Red. masses -- 1.8670 3.7386 3.1230 Frc consts -- 0.0549 0.1247 0.2441 IR Inten -- 0.0025 2.1636 3.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.05 0.07 0.22 0.00 0.13 0.08 0.00 2 6 -0.02 -0.04 -0.05 0.07 0.22 0.00 0.13 0.08 0.00 3 6 0.02 -0.02 -0.02 -0.09 0.07 0.00 -0.04 -0.11 0.02 4 6 -0.02 0.02 -0.02 -0.09 0.07 0.00 -0.04 -0.11 -0.02 5 1 0.06 0.09 -0.06 0.20 0.40 0.00 0.22 0.22 -0.01 6 1 -0.06 -0.09 -0.06 0.20 0.40 0.00 0.22 0.22 0.01 7 1 0.03 -0.07 -0.01 -0.11 0.11 0.00 -0.08 -0.17 0.03 8 1 -0.03 0.07 -0.01 -0.11 0.11 0.00 -0.08 -0.17 -0.03 9 6 0.00 0.01 0.01 0.05 -0.04 0.00 -0.05 -0.03 0.00 10 6 0.01 0.02 0.02 0.03 -0.03 0.00 -0.14 -0.09 -0.01 11 6 -0.01 -0.02 0.02 0.03 -0.03 0.00 -0.14 -0.09 0.01 12 6 0.00 -0.01 0.01 0.05 -0.04 0.00 -0.05 -0.03 0.00 13 8 0.00 0.00 0.00 0.05 -0.03 0.00 -0.02 0.05 0.00 14 1 0.02 0.02 0.02 0.01 -0.06 0.01 -0.15 -0.11 0.00 15 1 -0.02 -0.02 0.02 0.01 -0.06 -0.01 -0.15 -0.11 0.00 16 8 0.04 0.00 0.01 0.06 -0.07 -0.02 0.05 -0.04 -0.02 17 8 -0.04 0.00 0.01 0.06 -0.07 0.02 0.05 -0.04 0.02 18 6 -0.06 -0.16 0.02 -0.15 -0.12 0.00 0.04 0.14 0.00 19 1 -0.30 -0.32 -0.14 -0.27 -0.16 0.01 0.25 0.21 -0.01 20 1 0.10 -0.41 0.22 -0.04 -0.22 -0.02 -0.15 0.32 0.00 21 6 0.06 0.16 0.02 -0.15 -0.12 0.00 0.04 0.14 0.00 22 1 0.30 0.32 -0.14 -0.27 -0.16 -0.01 0.25 0.21 0.01 23 1 -0.10 0.41 0.22 -0.04 -0.22 0.02 -0.15 0.32 0.00 10 11 12 A' A" A" Frequencies -- 406.8909 414.2853 527.9584 Red. masses -- 9.8375 5.9033 3.6640 Frc consts -- 0.9596 0.5970 0.6017 IR Inten -- 7.9808 0.1999 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.00 -0.10 -0.07 0.00 0.03 0.21 0.13 2 6 0.08 0.06 0.00 0.10 0.07 0.00 -0.03 -0.21 0.13 3 6 -0.05 -0.06 0.00 0.03 -0.02 -0.02 0.14 0.01 0.01 4 6 -0.05 -0.06 0.00 -0.03 0.02 -0.02 -0.14 -0.01 0.01 5 1 0.15 0.18 -0.01 -0.18 -0.14 -0.04 0.18 0.48 0.07 6 1 0.15 0.18 0.01 0.18 0.14 -0.04 -0.18 -0.48 0.07 7 1 -0.10 -0.12 0.01 -0.01 0.07 -0.03 -0.07 0.03 0.03 8 1 -0.10 -0.12 -0.01 0.01 -0.07 -0.03 0.07 -0.03 0.03 9 6 0.10 -0.07 -0.02 0.11 0.13 0.07 0.02 -0.01 -0.01 10 6 0.09 -0.18 0.03 0.26 0.26 -0.02 0.01 -0.02 0.01 11 6 0.09 -0.18 -0.03 -0.26 -0.26 -0.02 -0.01 0.02 0.01 12 6 0.10 -0.07 0.02 -0.11 -0.13 0.07 -0.02 0.01 -0.01 13 8 0.24 -0.21 0.00 0.00 0.00 0.05 0.00 0.00 -0.01 14 1 0.10 -0.24 -0.01 0.34 0.22 -0.15 0.06 0.03 -0.02 15 1 0.10 -0.24 0.01 -0.34 -0.22 -0.15 -0.06 -0.03 -0.02 16 8 -0.26 0.26 0.23 0.13 -0.03 0.05 0.00 0.01 -0.01 17 8 -0.26 0.26 -0.23 -0.13 0.03 0.05 0.00 -0.01 -0.01 18 6 -0.03 0.04 0.00 -0.04 0.03 -0.10 -0.14 0.03 -0.12 19 1 0.08 0.08 0.00 0.00 0.07 -0.06 -0.06 0.09 -0.06 20 1 -0.11 0.12 -0.01 -0.08 0.08 -0.12 -0.26 0.12 -0.08 21 6 -0.03 0.04 0.00 0.04 -0.03 -0.10 0.14 -0.03 -0.12 22 1 0.08 0.08 0.00 0.00 -0.07 -0.06 0.06 -0.09 -0.06 23 1 -0.11 0.12 0.01 0.08 -0.08 -0.12 0.26 -0.12 -0.08 13 14 15 A" A' A" Frequencies -- 559.1754 592.3649 601.3765 Red. masses -- 3.5230 6.2093 4.8694 Frc consts -- 0.6490 1.2837 1.0376 IR Inten -- 0.1527 0.2000 10.0624 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.06 -0.08 -0.18 0.15 -0.03 0.07 0.02 -0.04 2 6 -0.21 -0.06 -0.08 -0.18 0.15 0.03 -0.07 -0.02 -0.04 3 6 -0.02 0.13 -0.06 0.02 0.01 0.33 0.01 0.05 -0.02 4 6 0.02 -0.13 -0.06 0.02 0.01 -0.33 -0.01 -0.05 -0.02 5 1 0.39 0.21 0.04 -0.08 0.04 0.22 0.16 0.10 0.00 6 1 -0.39 -0.21 0.04 -0.08 0.04 -0.22 -0.16 -0.10 0.00 7 1 0.07 0.00 -0.05 0.09 0.04 0.32 0.00 -0.04 -0.01 8 1 -0.07 0.00 -0.05 0.09 0.04 -0.32 0.00 0.04 -0.01 9 6 0.06 0.03 0.04 -0.05 -0.06 -0.07 -0.10 0.15 -0.11 10 6 0.06 0.00 -0.06 -0.04 -0.05 -0.02 -0.04 0.21 0.12 11 6 -0.06 0.00 -0.06 -0.04 -0.05 0.02 0.04 -0.21 0.12 12 6 -0.06 -0.03 0.04 -0.05 -0.06 0.07 0.10 -0.15 -0.11 13 8 0.00 0.00 0.05 0.02 0.04 0.00 0.00 0.00 -0.13 14 1 0.13 -0.04 -0.16 -0.09 -0.07 0.02 -0.13 0.40 0.33 15 1 -0.13 0.04 -0.16 -0.09 -0.07 -0.02 0.13 -0.40 0.33 16 8 0.06 -0.04 0.00 0.02 0.00 0.09 -0.12 0.14 0.06 17 8 -0.06 0.04 0.00 0.02 0.00 -0.09 0.12 -0.14 0.06 18 6 0.08 -0.01 0.11 0.20 -0.06 -0.06 0.01 -0.01 0.02 19 1 0.27 0.06 0.12 -0.03 -0.10 0.04 0.10 0.03 0.03 20 1 -0.09 0.18 0.07 0.20 -0.14 0.12 -0.06 0.07 0.01 21 6 -0.08 0.01 0.11 0.20 -0.06 0.06 -0.01 0.01 0.02 22 1 -0.27 -0.06 0.12 -0.03 -0.10 -0.04 -0.10 -0.03 0.03 23 1 0.09 -0.18 0.07 0.20 -0.14 -0.12 0.06 -0.07 0.01 16 17 18 A' A" A' Frequencies -- 627.5823 708.7075 732.6311 Red. masses -- 9.6922 7.9174 5.8745 Frc consts -- 2.2491 2.3430 1.8578 IR Inten -- 3.0286 26.6660 5.3526 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 0.01 -0.05 -0.04 0.02 0.04 0.01 2 6 0.03 -0.06 0.00 -0.01 0.05 -0.04 0.02 0.04 -0.01 3 6 0.01 0.02 -0.13 -0.01 0.03 0.01 -0.01 0.00 0.04 4 6 0.01 0.02 0.13 0.01 -0.03 0.01 -0.01 0.00 -0.04 5 1 0.05 0.04 -0.07 0.01 -0.07 -0.01 -0.18 -0.23 -0.01 6 1 0.05 0.04 0.07 -0.01 0.07 -0.01 -0.18 -0.23 0.01 7 1 0.05 0.13 -0.14 -0.08 -0.16 0.04 -0.15 -0.22 0.08 8 1 0.05 0.13 0.14 0.08 0.16 0.04 -0.15 -0.22 -0.08 9 6 -0.07 -0.03 -0.35 0.28 -0.09 -0.04 0.28 0.28 -0.07 10 6 0.06 0.00 -0.05 0.15 -0.13 0.35 -0.07 -0.06 0.02 11 6 0.06 0.00 0.05 -0.15 0.13 0.35 -0.07 -0.06 -0.02 12 6 -0.07 -0.03 0.35 -0.28 0.09 -0.04 0.28 0.28 0.07 13 8 -0.12 0.21 0.00 0.00 0.00 -0.11 -0.19 -0.08 0.00 14 1 -0.07 0.25 0.22 0.26 0.01 0.28 -0.16 -0.30 0.01 15 1 -0.07 0.25 -0.22 -0.26 -0.01 0.28 -0.16 -0.30 -0.01 16 8 0.08 -0.10 0.36 -0.01 0.10 -0.17 -0.05 -0.09 0.03 17 8 0.08 -0.10 -0.36 0.01 -0.10 -0.17 -0.05 -0.09 -0.03 18 6 -0.07 0.02 0.02 0.01 -0.01 0.00 0.02 -0.03 0.01 19 1 -0.03 0.01 -0.05 0.09 0.02 0.00 0.06 0.01 0.06 20 1 -0.03 0.00 -0.03 -0.05 0.06 -0.01 -0.02 0.02 -0.03 21 6 -0.07 0.02 -0.02 -0.01 0.01 0.00 0.02 -0.03 -0.01 22 1 -0.03 0.01 0.05 -0.09 -0.02 0.00 0.06 0.01 -0.06 23 1 -0.03 0.00 0.03 0.05 -0.06 -0.01 -0.02 0.02 0.03 19 20 21 A' A" A' Frequencies -- 744.2759 764.9701 827.1886 Red. masses -- 1.1994 7.0366 1.3151 Frc consts -- 0.3915 2.4261 0.5302 IR Inten -- 54.4149 5.7000 9.2252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.01 -0.03 0.04 0.03 0.00 -0.01 0.00 2 6 -0.05 -0.05 0.01 0.03 -0.04 0.03 0.00 -0.01 0.00 3 6 0.00 0.00 -0.02 -0.01 -0.03 -0.03 0.03 0.01 0.06 4 6 0.00 0.00 0.02 0.01 0.03 -0.03 0.03 0.01 -0.06 5 1 0.30 0.37 0.07 -0.13 -0.06 -0.02 0.07 0.01 0.07 6 1 0.30 0.37 -0.07 0.13 0.06 -0.02 0.07 0.01 -0.07 7 1 0.23 0.38 -0.09 0.05 0.14 -0.05 0.08 0.02 0.06 8 1 0.23 0.38 0.09 -0.05 -0.14 -0.05 0.08 0.02 -0.06 9 6 0.03 0.03 0.00 0.27 0.36 -0.04 0.01 0.01 0.00 10 6 -0.02 -0.01 -0.01 -0.18 -0.12 -0.03 0.01 -0.02 0.02 11 6 -0.02 -0.01 0.01 0.18 0.12 -0.03 0.01 -0.02 -0.02 12 6 0.03 0.03 0.00 -0.27 -0.36 -0.04 0.01 0.01 0.00 13 8 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 -0.10 -0.19 0.01 -0.23 -0.30 -0.07 0.22 0.32 -0.08 15 1 -0.10 -0.19 -0.01 0.23 0.30 -0.07 0.22 0.32 0.08 16 8 -0.01 0.00 0.00 0.07 0.07 0.05 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 -0.07 -0.07 0.05 0.00 0.00 0.00 18 6 0.02 -0.01 -0.01 0.02 0.04 0.01 -0.06 -0.05 -0.04 19 1 0.07 0.02 0.01 -0.14 -0.01 0.02 0.21 0.15 0.21 20 1 -0.03 0.04 -0.01 0.12 -0.05 0.00 -0.25 0.24 -0.28 21 6 0.02 -0.01 0.01 -0.02 -0.04 0.01 -0.06 -0.05 0.04 22 1 0.07 0.02 -0.01 0.14 0.01 0.02 0.21 0.15 -0.21 23 1 -0.03 0.04 0.01 -0.12 0.05 0.00 -0.25 0.24 0.28 22 23 24 A' A" A' Frequencies -- 838.1816 838.6169 873.7668 Red. masses -- 2.4909 1.6048 1.4846 Frc consts -- 1.0311 0.6650 0.6678 IR Inten -- 0.5350 0.6087 8.0499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.01 0.01 0.10 0.04 0.04 0.02 -0.01 2 6 -0.05 0.05 -0.01 -0.01 -0.10 0.04 0.04 0.02 0.01 3 6 -0.06 0.03 -0.09 -0.01 -0.02 -0.08 0.04 0.01 0.02 4 6 -0.06 0.03 0.09 0.01 0.02 -0.08 0.04 0.01 -0.02 5 1 -0.11 0.02 -0.04 -0.20 -0.16 -0.01 -0.19 -0.28 -0.04 6 1 -0.11 0.02 0.04 0.20 0.16 -0.01 -0.19 -0.28 0.04 7 1 -0.27 0.01 -0.08 0.26 0.50 -0.17 0.16 0.17 -0.01 8 1 -0.27 0.01 0.08 -0.26 -0.50 -0.17 0.16 0.17 0.01 9 6 -0.02 -0.02 0.00 0.00 -0.04 0.02 -0.02 -0.03 -0.01 10 6 0.00 0.01 0.00 0.03 0.04 0.03 -0.04 0.07 -0.02 11 6 0.00 0.01 0.00 -0.03 -0.04 0.03 -0.04 0.07 0.02 12 6 -0.02 -0.02 0.00 0.00 0.04 0.02 -0.02 -0.03 0.01 13 8 0.01 0.00 0.00 0.00 0.00 -0.04 0.06 -0.05 0.00 14 1 -0.04 -0.04 0.03 -0.07 -0.10 0.08 -0.30 -0.35 0.10 15 1 -0.04 -0.04 -0.03 0.07 0.10 0.08 -0.30 -0.35 -0.10 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 18 6 0.12 -0.10 0.16 0.05 0.03 0.03 -0.05 -0.02 -0.03 19 1 0.31 0.08 0.42 -0.10 -0.02 0.03 0.08 0.08 0.10 20 1 -0.04 0.19 -0.13 0.15 -0.07 0.04 -0.12 0.11 -0.18 21 6 0.12 -0.10 -0.16 -0.05 -0.03 0.03 -0.05 -0.02 0.03 22 1 0.31 0.08 -0.42 0.10 0.02 0.03 0.08 0.08 -0.10 23 1 -0.04 0.19 0.13 -0.15 0.07 0.04 -0.12 0.11 0.18 25 26 27 A' A" A" Frequencies -- 893.1475 897.7663 910.5078 Red. masses -- 3.7170 3.8675 2.6987 Frc consts -- 1.7470 1.8366 1.3182 IR Inten -- 2.8183 102.1608 17.0246 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.03 0.06 0.00 0.04 -0.05 0.03 2 6 0.02 0.02 0.00 0.03 -0.06 0.00 -0.04 0.05 0.03 3 6 0.03 0.02 0.01 0.04 0.00 0.04 -0.08 -0.02 -0.10 4 6 0.03 0.02 -0.01 -0.04 0.00 0.04 0.08 0.02 -0.10 5 1 -0.08 -0.12 -0.01 -0.10 0.08 -0.12 0.10 -0.15 0.21 6 1 -0.08 -0.12 0.01 0.10 -0.08 -0.12 -0.10 0.15 0.21 7 1 0.05 0.03 0.01 0.13 0.09 0.02 -0.19 0.01 -0.10 8 1 0.05 0.03 -0.01 -0.13 -0.09 0.02 0.19 -0.01 -0.10 9 6 -0.05 -0.02 0.05 -0.04 0.04 -0.12 0.01 -0.01 -0.05 10 6 0.19 -0.15 0.01 -0.02 -0.01 0.03 -0.02 0.06 0.01 11 6 0.19 -0.15 -0.01 0.02 0.01 0.03 0.02 -0.06 0.01 12 6 -0.05 -0.02 -0.05 0.04 -0.04 -0.12 -0.01 0.01 -0.05 13 8 -0.18 0.20 0.00 0.00 0.00 0.34 0.00 0.00 0.17 14 1 -0.10 -0.54 0.22 0.18 0.46 -0.01 -0.23 -0.16 0.18 15 1 -0.10 -0.54 -0.22 -0.18 -0.46 -0.01 0.23 0.16 0.18 16 8 -0.02 0.04 -0.05 0.00 0.01 -0.10 0.00 0.00 -0.06 17 8 -0.02 0.04 0.05 0.00 -0.01 -0.10 0.00 0.00 -0.06 18 6 -0.03 -0.01 -0.02 0.11 0.01 -0.01 -0.14 0.02 0.03 19 1 0.02 0.04 0.07 0.04 -0.06 -0.12 -0.21 0.09 0.24 20 1 -0.05 0.05 -0.10 0.24 -0.08 -0.09 -0.24 0.06 0.16 21 6 -0.03 -0.01 0.02 -0.11 -0.01 -0.01 0.14 -0.02 0.03 22 1 0.02 0.04 -0.07 -0.04 0.06 -0.12 0.21 -0.09 0.24 23 1 -0.05 0.05 0.10 -0.24 0.08 -0.09 0.24 -0.06 0.16 28 29 30 A" A" A' Frequencies -- 957.0665 981.1366 985.6691 Red. masses -- 1.4994 1.7818 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9228 8.9333 1.2093 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.13 -0.04 0.04 0.05 0.01 -0.04 2 6 -0.01 -0.01 0.03 0.13 0.04 0.04 0.05 0.01 0.04 3 6 -0.04 -0.01 -0.08 0.00 0.00 -0.09 -0.06 -0.04 0.03 4 6 0.04 0.01 -0.08 0.00 0.00 -0.09 -0.06 -0.04 -0.03 5 1 -0.03 -0.12 0.11 0.34 0.54 0.12 -0.16 -0.23 -0.11 6 1 0.03 0.12 0.11 -0.34 -0.54 0.12 -0.16 -0.23 0.11 7 1 -0.15 -0.05 -0.06 -0.05 0.02 -0.09 0.10 0.52 -0.06 8 1 0.15 0.05 -0.06 0.05 -0.02 -0.09 0.10 0.52 0.06 9 6 -0.04 0.03 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 10 6 0.01 -0.08 0.01 0.01 0.01 0.00 -0.01 -0.03 -0.01 11 6 -0.01 0.08 0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 12 6 0.04 -0.03 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 13 8 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.02 0.02 0.00 14 1 0.38 0.42 -0.22 -0.04 -0.05 0.04 0.17 0.12 -0.17 15 1 -0.38 -0.42 -0.22 0.04 0.05 0.04 0.17 0.12 0.17 16 8 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.02 0.04 0.02 0.07 0.01 0.03 0.01 0.01 0.05 19 1 -0.18 0.01 0.11 -0.05 -0.03 0.04 -0.02 -0.02 0.00 20 1 0.03 -0.04 0.10 0.12 -0.04 0.07 -0.03 -0.01 0.18 21 6 0.02 -0.04 0.02 -0.07 -0.01 0.03 0.01 0.01 -0.05 22 1 0.18 -0.01 0.11 0.05 0.03 0.04 -0.02 -0.02 0.00 23 1 -0.03 0.04 0.10 -0.12 0.04 0.07 -0.03 -0.01 -0.18 31 32 33 A" A' A" Frequencies -- 1023.5621 1026.6434 1054.1585 Red. masses -- 1.6777 2.5313 1.8297 Frc consts -- 1.0356 1.5719 1.1980 IR Inten -- 3.3622 5.1335 5.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.06 0.05 -0.11 -0.09 -0.05 0.02 0.01 2 6 0.04 -0.08 0.06 0.05 -0.11 0.09 0.05 -0.02 0.01 3 6 0.04 0.04 -0.08 0.03 0.06 0.12 -0.06 -0.08 -0.02 4 6 -0.04 -0.04 -0.08 0.03 0.06 -0.12 0.06 0.08 -0.02 5 1 -0.29 -0.19 -0.03 0.24 0.08 -0.04 -0.03 0.05 0.00 6 1 0.29 0.19 -0.03 0.24 0.08 0.04 0.03 -0.05 0.00 7 1 -0.29 -0.47 0.01 -0.33 0.03 0.17 0.11 0.21 -0.07 8 1 0.29 0.47 0.01 -0.33 0.03 -0.17 -0.11 -0.21 -0.07 9 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 10 6 0.00 0.03 -0.01 0.01 0.02 0.02 -0.03 -0.02 0.00 11 6 0.00 -0.03 -0.01 0.01 0.02 -0.02 0.03 0.02 0.00 12 6 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 13 8 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.10 -0.08 0.06 -0.14 -0.05 0.17 0.07 0.20 -0.03 15 1 0.10 0.08 0.06 -0.14 -0.05 -0.17 -0.07 -0.20 -0.03 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.07 -0.05 0.03 -0.06 0.03 0.14 -0.01 -0.15 0.01 19 1 0.14 -0.03 0.02 -0.25 0.04 0.31 0.39 0.04 0.12 20 1 -0.03 0.04 0.03 -0.02 0.00 0.14 -0.36 0.22 -0.06 21 6 -0.07 0.05 0.03 -0.06 0.03 -0.14 0.01 0.15 0.01 22 1 -0.14 0.03 0.02 -0.25 0.04 -0.31 -0.39 -0.04 0.12 23 1 0.03 -0.04 0.03 -0.02 0.00 -0.14 0.36 -0.22 -0.06 34 35 36 A' A" A' Frequencies -- 1068.8549 1074.9408 1114.3540 Red. masses -- 1.2654 2.3385 1.7270 Frc consts -- 0.8517 1.5920 1.2635 IR Inten -- 9.0316 17.8874 0.9172 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 -0.01 0.00 -0.03 0.05 0.10 2 6 0.01 0.01 -0.01 -0.02 0.01 0.00 -0.03 0.05 -0.10 3 6 -0.03 -0.01 0.00 0.01 0.01 0.00 0.06 -0.05 -0.01 4 6 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.06 -0.05 0.01 5 1 -0.03 -0.04 0.02 0.04 -0.01 0.02 0.07 -0.14 0.44 6 1 -0.03 -0.04 -0.02 -0.04 0.01 0.02 0.07 -0.14 -0.44 7 1 0.03 0.13 -0.02 0.02 -0.03 0.01 0.35 -0.08 -0.04 8 1 0.03 0.13 0.02 -0.02 0.03 0.01 0.35 -0.08 0.04 9 6 -0.01 0.03 -0.01 0.13 -0.10 0.08 0.00 0.00 0.00 10 6 0.02 -0.02 0.08 -0.13 0.07 -0.06 0.00 0.00 0.00 11 6 0.02 -0.02 -0.08 0.13 -0.07 -0.06 0.00 0.00 0.00 12 6 -0.01 0.03 0.01 -0.13 0.10 0.08 0.00 0.00 0.00 13 8 0.03 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 14 1 -0.23 0.29 0.56 -0.14 0.60 0.20 -0.01 0.01 0.02 15 1 -0.23 0.29 -0.56 0.14 -0.60 0.20 -0.01 0.01 -0.02 16 8 0.00 0.00 -0.02 0.02 -0.01 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.02 -0.02 0.01 -0.02 0.00 0.00 0.00 18 6 0.02 -0.01 -0.02 0.00 0.03 0.00 -0.05 0.02 0.11 19 1 0.06 -0.02 -0.09 -0.08 -0.01 -0.04 -0.12 0.01 0.15 20 1 -0.03 0.01 0.06 0.07 -0.05 0.02 -0.11 0.01 0.27 21 6 0.02 -0.01 0.02 0.00 -0.03 0.00 -0.05 0.02 -0.11 22 1 0.06 -0.02 0.09 0.08 0.01 -0.04 -0.12 0.01 -0.15 23 1 -0.03 0.01 -0.06 -0.07 0.05 0.02 -0.11 0.01 -0.27 37 38 39 A" A' A' Frequencies -- 1181.4758 1186.6440 1233.3475 Red. masses -- 1.1872 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6785 2.1337 7.9118 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 0.01 -0.01 0.02 -0.01 0.00 -0.02 2 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 -0.01 0.00 0.02 3 6 0.05 -0.05 -0.03 -0.01 0.02 0.00 0.02 0.04 0.01 4 6 -0.05 0.05 -0.03 -0.01 0.02 0.00 0.02 0.04 -0.01 5 1 0.15 -0.17 0.35 0.16 -0.18 0.40 -0.07 0.08 -0.19 6 1 -0.15 0.17 0.35 0.16 -0.18 -0.40 -0.07 0.08 0.19 7 1 0.47 -0.28 -0.05 -0.36 0.16 0.02 0.05 -0.12 0.03 8 1 -0.47 0.28 -0.05 -0.36 0.16 -0.02 0.05 -0.12 -0.03 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.01 -0.02 -0.02 0.02 -0.07 -0.06 0.02 -0.07 -0.04 15 1 -0.01 0.02 -0.02 0.02 -0.07 0.06 0.02 -0.07 0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.04 0.01 19 1 0.04 -0.01 -0.05 0.19 -0.05 -0.27 0.21 -0.06 -0.22 20 1 0.04 0.00 -0.11 -0.04 0.02 0.00 -0.36 0.11 0.43 21 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.04 -0.01 22 1 -0.04 0.01 -0.05 0.19 -0.05 0.27 0.21 -0.06 0.22 23 1 -0.04 0.00 -0.11 -0.04 0.02 0.00 -0.36 0.11 -0.43 40 41 42 A' A" A' Frequencies -- 1267.6258 1288.9932 1317.1742 Red. masses -- 7.3458 1.0896 2.0470 Frc consts -- 6.9546 1.0667 2.0925 IR Inten -- 296.2872 1.8952 7.0167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 -0.01 0.00 0.00 -0.05 0.05 -0.06 2 6 -0.01 0.03 0.02 0.01 0.00 0.00 -0.05 0.05 0.06 3 6 0.04 -0.04 -0.01 -0.01 -0.02 0.00 0.10 -0.05 0.02 4 6 0.04 -0.04 0.01 0.01 0.02 0.00 0.10 -0.05 -0.02 5 1 -0.02 -0.03 0.03 0.00 -0.02 0.03 -0.09 0.09 -0.14 6 1 -0.02 -0.03 -0.03 0.00 0.02 0.03 -0.09 0.09 0.14 7 1 -0.08 0.10 -0.02 0.03 0.00 -0.01 0.01 0.04 0.01 8 1 -0.08 0.10 0.02 -0.03 0.00 -0.01 0.01 0.04 -0.01 9 6 -0.28 0.29 -0.17 0.00 0.00 0.00 0.04 -0.02 0.02 10 6 0.10 -0.13 -0.08 -0.01 0.00 0.00 -0.02 -0.01 -0.03 11 6 0.10 -0.13 0.08 0.01 0.00 0.00 -0.02 -0.01 0.03 12 6 -0.28 0.29 0.17 0.00 0.00 0.00 0.04 -0.02 -0.02 13 8 0.18 -0.18 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 14 1 0.21 -0.15 -0.21 0.02 -0.01 -0.03 -0.06 0.12 0.08 15 1 0.21 -0.15 0.21 -0.02 0.01 -0.03 -0.06 0.12 -0.08 16 8 0.03 -0.03 -0.08 0.00 0.00 0.00 -0.01 0.01 0.00 17 8 0.03 -0.03 0.08 0.00 0.00 0.00 -0.01 0.01 0.00 18 6 -0.02 0.02 0.03 0.01 0.05 0.00 -0.08 0.01 0.12 19 1 -0.03 -0.01 -0.04 0.15 -0.07 -0.43 0.30 -0.08 -0.42 20 1 0.16 -0.02 -0.27 -0.21 0.04 0.48 0.19 -0.05 -0.28 21 6 -0.02 0.02 -0.03 -0.01 -0.05 0.00 -0.08 0.01 -0.12 22 1 -0.03 -0.01 0.04 -0.15 0.07 -0.43 0.30 -0.08 0.42 23 1 0.16 -0.02 0.27 0.21 -0.04 0.48 0.19 -0.05 0.28 43 44 45 A" A" A" Frequencies -- 1342.3232 1369.9645 1405.9605 Red. masses -- 1.7266 1.3202 1.5946 Frc consts -- 1.8330 1.4599 1.8572 IR Inten -- 1.3377 1.0244 2.1892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.02 0.03 0.00 0.01 -0.06 2 6 0.00 -0.01 0.00 -0.02 0.02 0.03 0.00 -0.01 -0.06 3 6 0.00 -0.01 0.00 -0.03 0.02 0.01 0.09 -0.04 0.04 4 6 0.00 0.01 0.00 0.03 -0.02 0.01 -0.09 0.04 0.04 5 1 0.00 -0.02 0.03 -0.09 0.11 -0.24 0.15 -0.20 0.38 6 1 0.00 0.02 0.03 0.09 -0.11 -0.24 -0.15 0.20 0.38 7 1 0.02 0.00 0.00 0.29 -0.16 0.01 -0.30 0.20 0.05 8 1 -0.02 0.00 0.00 -0.29 0.16 0.01 0.30 -0.20 0.05 9 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.12 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.12 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.26 0.23 0.58 0.00 0.00 0.01 -0.01 -0.02 0.00 15 1 0.26 -0.23 0.58 0.00 0.00 0.01 0.01 0.02 0.00 16 8 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.06 -0.01 -0.08 0.09 -0.03 -0.05 19 1 0.01 -0.01 -0.04 -0.23 0.06 0.34 -0.14 0.01 0.24 20 1 -0.02 0.01 0.03 -0.18 0.04 0.30 -0.11 0.05 0.19 21 6 0.00 0.00 0.00 -0.06 0.01 -0.08 -0.09 0.03 -0.05 22 1 -0.01 0.01 -0.04 0.23 -0.06 0.34 0.14 -0.01 0.24 23 1 0.02 -0.01 0.03 0.18 -0.04 0.30 0.11 -0.05 0.19 46 47 48 A' A' A" Frequencies -- 1430.3048 1479.2860 1523.9890 Red. masses -- 2.9884 1.9503 1.1302 Frc consts -- 3.6020 2.5145 1.5466 IR Inten -- 19.7259 3.0455 8.9316 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.07 -0.04 0.03 0.08 -0.02 0.03 -0.02 2 6 0.02 -0.03 -0.07 -0.04 0.03 -0.08 0.02 -0.03 -0.02 3 6 -0.07 0.01 0.06 0.13 -0.09 -0.01 -0.01 0.02 0.01 4 6 -0.07 0.01 -0.06 0.13 -0.09 0.01 0.01 -0.02 0.01 5 1 -0.02 0.07 -0.10 -0.16 0.18 -0.20 0.02 -0.02 0.09 6 1 -0.02 0.07 0.10 -0.16 0.18 0.20 -0.02 0.02 0.09 7 1 0.27 -0.03 0.03 -0.44 0.30 -0.01 0.03 -0.02 0.01 8 1 0.27 -0.03 -0.03 -0.44 0.30 0.01 -0.03 0.02 0.01 9 6 -0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.05 0.25 -0.01 0.01 0.08 0.00 0.00 0.00 11 6 0.00 0.05 -0.25 -0.01 0.01 -0.08 0.00 0.00 0.00 12 6 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.22 -0.32 -0.17 0.06 -0.07 -0.03 0.00 0.00 0.00 15 1 0.22 -0.32 0.17 0.06 -0.07 0.03 0.00 0.00 0.00 16 8 0.02 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 17 8 0.02 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 18 6 -0.01 0.01 0.07 -0.02 0.01 -0.04 -0.04 0.01 -0.04 19 1 0.13 -0.06 -0.20 -0.14 0.05 0.15 0.38 0.25 0.22 20 1 0.16 -0.02 -0.23 -0.09 0.00 0.12 0.23 -0.35 0.23 21 6 -0.01 0.01 -0.07 -0.02 0.01 0.04 0.04 -0.01 -0.04 22 1 0.13 -0.06 0.20 -0.14 0.05 -0.15 -0.38 -0.25 0.22 23 1 0.16 -0.02 0.23 -0.09 0.00 -0.12 -0.23 0.35 0.23 49 50 51 A' A' A" Frequencies -- 1535.6974 1557.5858 1589.4198 Red. masses -- 1.8617 1.6771 3.1815 Frc consts -- 2.5869 2.3972 4.7354 IR Inten -- 8.6107 0.7796 10.5013 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.15 -0.03 0.04 -0.13 0.14 -0.14 0.11 2 6 0.03 -0.04 -0.15 -0.03 0.04 0.13 -0.14 0.14 0.11 3 6 -0.02 0.02 0.05 0.03 -0.03 -0.05 0.15 -0.13 -0.07 4 6 -0.02 0.02 -0.05 0.03 -0.03 0.05 -0.15 0.13 -0.07 5 1 -0.08 0.12 -0.15 0.06 -0.10 0.13 -0.04 0.09 -0.42 6 1 -0.08 0.12 0.15 0.06 -0.10 -0.13 0.04 -0.09 -0.42 7 1 -0.02 0.06 0.05 0.02 -0.04 -0.06 -0.23 0.13 -0.09 8 1 -0.02 0.06 -0.05 0.02 -0.04 0.06 0.23 -0.13 -0.09 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.01 0.00 -0.08 -0.01 0.00 0.07 0.00 -0.01 0.00 11 6 0.01 0.00 0.08 -0.01 0.00 -0.07 0.00 0.01 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.08 0.04 0.03 0.06 -0.02 -0.02 0.00 0.02 0.01 15 1 -0.08 0.04 -0.03 0.06 -0.02 0.02 0.00 -0.02 0.01 16 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.04 -0.01 0.05 0.05 -0.01 0.00 0.02 -0.02 0.00 19 1 -0.31 -0.23 -0.24 -0.42 -0.21 -0.13 0.28 0.09 0.04 20 1 -0.18 0.31 -0.26 -0.25 0.32 -0.15 0.11 -0.15 0.10 21 6 0.04 -0.01 -0.05 0.05 -0.01 0.00 -0.02 0.02 0.00 22 1 -0.31 -0.23 0.24 -0.42 -0.21 0.13 -0.28 -0.09 0.04 23 1 -0.18 0.31 0.26 -0.25 0.32 0.15 -0.11 0.15 0.10 52 53 54 A" A' A" Frequencies -- 1846.8921 1905.2506 3035.2848 Red. masses -- 12.7125 12.5293 1.0748 Frc consts -- 25.5483 26.7967 5.8340 IR Inten -- 555.1520 253.7106 11.6366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.04 0.00 0.01 0.03 0.00 0.00 0.00 -0.01 8 1 0.00 -0.04 0.00 0.01 0.03 0.00 0.00 0.00 -0.01 9 6 -0.17 0.23 0.50 -0.15 0.21 0.53 0.00 0.00 0.00 10 6 0.03 -0.03 -0.05 0.02 -0.03 -0.04 0.00 0.00 0.00 11 6 -0.03 0.03 -0.05 0.02 -0.03 0.04 0.00 0.00 0.00 12 6 0.17 -0.23 0.50 -0.15 0.21 -0.53 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 14 1 -0.05 0.04 0.11 -0.03 0.06 0.12 0.00 0.00 0.00 15 1 0.05 -0.04 0.11 -0.03 0.06 -0.12 0.00 0.00 0.00 16 8 -0.09 0.13 -0.34 0.08 -0.12 0.32 0.00 0.00 0.00 17 8 0.09 -0.13 -0.34 0.08 -0.12 -0.32 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.02 19 1 -0.03 -0.01 0.02 0.02 -0.01 -0.03 0.02 -0.11 0.04 20 1 -0.02 0.02 0.00 0.01 -0.01 -0.02 0.45 0.48 0.22 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 -0.02 22 1 0.03 0.01 0.02 0.02 -0.01 0.03 -0.02 0.11 0.04 23 1 0.02 -0.02 0.00 0.01 -0.01 0.02 -0.45 -0.48 0.22 55 56 57 A' A" A' Frequencies -- 3052.4433 3102.1835 3115.4602 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1821 6.2503 IR Inten -- 28.7440 3.3899 9.6827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 8 1 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 0.03 0.02 0.01 -0.06 0.02 -0.01 0.06 -0.02 19 1 -0.04 0.17 -0.06 -0.21 0.62 -0.25 0.21 -0.60 0.25 20 1 -0.44 -0.47 -0.21 0.07 0.06 0.04 -0.12 -0.11 -0.06 21 6 0.04 0.03 -0.02 -0.01 0.06 0.02 -0.01 0.06 0.02 22 1 -0.04 0.17 0.06 0.21 -0.62 -0.25 0.21 -0.60 -0.25 23 1 -0.44 -0.47 0.21 -0.07 -0.06 0.04 -0.12 -0.11 0.06 58 59 60 A" A' A" Frequencies -- 3173.7270 3184.8068 3195.2705 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5730 IR Inten -- 1.0197 7.2290 15.7559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 0.03 -0.02 -0.02 0.02 -0.01 -0.01 2 6 0.04 -0.03 0.03 0.03 -0.02 0.02 -0.02 0.01 -0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.06 4 6 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 -0.06 5 1 0.46 -0.32 -0.32 -0.35 0.24 0.24 -0.21 0.15 0.14 6 1 -0.46 0.32 -0.32 -0.35 0.24 -0.24 0.21 -0.15 0.14 7 1 0.03 0.03 0.29 0.05 0.06 0.50 0.06 0.08 0.63 8 1 -0.03 -0.03 0.29 0.05 0.06 -0.50 -0.06 -0.08 0.63 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.02 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 0.02 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 61 62 63 A' A" A' Frequencies -- 3201.7849 3266.1812 3279.3064 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6271 6.8491 6.9619 IR Inten -- 13.3746 1.4660 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.36 -0.25 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.36 -0.25 0.25 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.06 0.48 0.00 0.00 0.01 0.00 0.00 0.01 8 1 0.05 0.06 -0.48 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.05 0.02 -0.04 -0.05 0.02 -0.04 11 6 0.00 0.00 0.00 0.05 -0.02 -0.04 -0.05 0.02 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.53 -0.20 0.42 0.53 -0.20 0.42 15 1 0.00 0.00 0.00 -0.53 0.20 0.42 0.53 -0.20 -0.42 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.146122104.291352731.85662 X -0.00015 0.00000 1.00000 Y 1.00000 0.00000 0.00015 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19587 0.85765 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475999.6 (Joules/Mol) 113.76663 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.53 156.95 195.20 232.50 261.33 (Kelvin) 321.47 342.32 524.02 585.42 596.06 759.61 804.53 852.28 865.25 902.95 1019.67 1054.09 1070.85 1100.62 1190.14 1205.95 1206.58 1257.15 1285.04 1291.68 1310.02 1377.00 1411.63 1418.16 1472.68 1477.11 1516.70 1537.84 1546.60 1603.30 1699.88 1707.31 1774.51 1823.83 1854.57 1895.12 1931.30 1971.07 2022.86 2057.89 2128.36 2192.68 2209.52 2241.02 2286.82 2657.26 2741.23 4367.09 4391.78 4463.34 4482.45 4566.28 4582.22 4597.28 4606.65 4699.30 4718.18 Zero-point correction= 0.181299 (Hartree/Particle) Thermal correction to Energy= 0.191650 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498012 Sum of electronic and thermal Energies= -612.487661 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.485 34.844 28.095 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192106D-66 -66.716460 -153.620326 Total V=0 0.473107D+17 16.674959 38.395513 Vib (Bot) 0.195088D-80 -80.709769 -185.841112 Vib (Bot) 1 0.388511D+01 0.589403 1.357151 Vib (Bot) 2 0.187788D+01 0.273669 0.630146 Vib (Bot) 3 0.150044D+01 0.176218 0.405757 Vib (Bot) 4 0.125046D+01 0.097071 0.223515 Vib (Bot) 5 0.110515D+01 0.043423 0.099985 Vib (Bot) 6 0.884012D+00 -0.053542 -0.123284 Vib (Bot) 7 0.824897D+00 -0.083600 -0.192496 Vib (Bot) 8 0.501837D+00 -0.299438 -0.689481 Vib (Bot) 9 0.435824D+00 -0.360689 -0.830517 Vib (Bot) 10 0.425681D+00 -0.370916 -0.854065 Vib (Bot) 11 0.303495D+00 -0.517848 -1.192389 Vib (Bot) 12 0.278173D+00 -0.555686 -1.279514 Vib (Bot) 13 0.254051D+00 -0.595079 -1.370219 Vib (Bot) 14 0.247945D+00 -0.605645 -1.394548 Vib (V=0) 0.480452D+03 2.681650 6.174726 Vib (V=0) 1 0.441715D+01 0.645142 1.485495 Vib (V=0) 2 0.244331D+01 0.387978 0.893353 Vib (V=0) 3 0.208155D+01 0.318388 0.733115 Vib (V=0) 4 0.184672D+01 0.266401 0.613412 Vib (V=0) 5 0.171300D+01 0.233757 0.538245 Vib (V=0) 6 0.151562D+01 0.180589 0.415823 Vib (V=0) 7 0.146460D+01 0.165719 0.381583 Vib (V=0) 8 0.120841D+01 0.082213 0.189303 Vib (V=0) 9 0.116328D+01 0.065685 0.151245 Vib (V=0) 10 0.115666D+01 0.063206 0.145538 Vib (V=0) 11 0.108490D+01 0.035390 0.081489 Vib (V=0) 12 0.107217D+01 0.030264 0.069686 Vib (V=0) 13 0.106084D+01 0.025650 0.059062 Vib (V=0) 14 0.105810D+01 0.024527 0.056476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105437D+07 6.022994 13.868456 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006015 -0.000003648 -0.000007606 2 6 0.000006015 -0.000003648 0.000007606 3 6 -0.000003439 -0.000005625 0.000000751 4 6 -0.000003439 -0.000005625 -0.000000751 5 1 0.000000766 -0.000001995 0.000001570 6 1 0.000000766 -0.000001995 -0.000001570 7 1 0.000001056 0.000005157 -0.000001238 8 1 0.000001056 0.000005157 0.000001238 9 6 -0.000004453 -0.000007377 -0.000012062 10 6 0.000000456 0.000007918 -0.000008464 11 6 0.000000456 0.000007918 0.000008464 12 6 -0.000004453 -0.000007377 0.000012062 13 8 0.000008750 0.000014863 0.000000000 14 1 0.000002703 0.000006115 0.000004816 15 1 0.000002703 0.000006115 -0.000004816 16 8 -0.000009353 -0.000001578 -0.000005980 17 8 -0.000009353 -0.000001578 0.000005980 18 6 -0.000000216 -0.000000449 0.000000195 19 1 0.000002847 -0.000003799 -0.000003371 20 1 -0.000000757 -0.000002151 0.000000919 21 6 -0.000000216 -0.000000449 -0.000000195 22 1 0.000002847 -0.000003799 0.000003371 23 1 -0.000000757 -0.000002151 -0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014863 RMS 0.000005177 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008168 RMS 0.000002921 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 --- -0.02457 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02284 0.02598 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05816 Eigenvalues --- 0.06218 0.07299 0.07360 0.08268 0.08858 Eigenvalues --- 0.09445 0.10768 0.11293 0.11882 0.11937 Eigenvalues --- 0.13453 0.14327 0.17468 0.19094 0.23429 Eigenvalues --- 0.24004 0.25083 0.25556 0.26361 0.27710 Eigenvalues --- 0.28980 0.32630 0.33004 0.33404 0.34284 Eigenvalues --- 0.34288 0.34508 0.35676 0.35822 0.35945 Eigenvalues --- 0.35995 0.37651 0.37710 0.40604 0.41701 Eigenvalues --- 0.44486 0.90754 0.91720 Eigenvectors required to have negative eigenvalues: R7 R10 D68 D66 D13 1 0.56492 0.56492 0.14568 -0.14568 0.13616 D7 D46 D26 D10 D16 1 -0.13616 0.12923 -0.12923 -0.12453 0.12453 Angle between quadratic step and forces= 55.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011594 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R2 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R3 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R4 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R5 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R6 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R7 4.32855 0.00001 0.00000 0.00000 0.00000 4.32855 R8 2.86204 0.00000 0.00000 0.00000 0.00000 2.86205 R9 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R10 4.32855 0.00001 0.00000 0.00000 0.00000 4.32855 R11 2.86204 0.00000 0.00000 0.00000 0.00000 2.86205 R12 2.79570 0.00000 0.00000 0.00000 0.00000 2.79571 R13 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R14 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R15 2.64163 0.00001 0.00000 0.00003 0.00003 2.64165 R16 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R17 2.79570 0.00000 0.00000 0.00000 0.00000 2.79571 R18 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R19 2.64594 0.00000 0.00000 0.00001 0.00001 2.64595 R20 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R21 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R22 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R23 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R24 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R25 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 A1 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A2 2.08823 0.00000 0.00000 0.00002 0.00002 2.08825 A3 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A4 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A5 2.08823 0.00000 0.00000 0.00002 0.00002 2.08825 A6 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A7 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 A8 1.65426 0.00001 0.00000 0.00011 0.00011 1.65437 A9 2.08271 0.00000 0.00000 -0.00002 -0.00002 2.08270 A10 1.71676 0.00000 0.00000 -0.00007 -0.00007 1.71670 A11 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A12 1.73076 -0.00001 0.00000 -0.00004 -0.00004 1.73072 A13 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 A14 1.65426 0.00001 0.00000 0.00011 0.00011 1.65437 A15 2.08271 0.00000 0.00000 -0.00002 -0.00002 2.08270 A16 1.71676 0.00000 0.00000 -0.00007 -0.00007 1.71670 A17 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A18 1.73076 -0.00001 0.00000 -0.00004 -0.00004 1.73072 A19 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A20 2.27661 0.00001 0.00000 0.00003 0.00003 2.27664 A21 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A22 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A23 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A24 1.58847 0.00000 0.00000 0.00009 0.00009 1.58856 A25 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A26 2.08127 0.00000 0.00000 0.00002 0.00002 2.08129 A27 2.20590 0.00000 0.00000 -0.00006 -0.00006 2.20583 A28 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A29 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A30 1.58847 0.00000 0.00000 0.00009 0.00009 1.58856 A31 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A32 2.20590 0.00000 0.00000 -0.00006 -0.00006 2.20583 A33 2.08127 0.00000 0.00000 0.00002 0.00002 2.08129 A34 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A35 2.27661 0.00001 0.00000 0.00003 0.00003 2.27664 A36 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A37 1.89914 0.00000 0.00000 0.00005 0.00005 1.89919 A38 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A39 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A40 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A41 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A42 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A43 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A44 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A45 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A46 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A47 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A48 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A49 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.89044 0.00000 0.00000 0.00009 0.00009 2.89053 D3 -2.89044 0.00000 0.00000 -0.00009 -0.00009 -2.89053 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.97014 0.00000 0.00000 0.00006 0.00006 -2.97008 D6 -1.18210 0.00000 0.00000 0.00005 0.00005 -1.18205 D7 0.62113 0.00000 0.00000 0.00006 0.00006 0.62120 D8 -0.08107 0.00000 0.00000 0.00015 0.00015 -0.08092 D9 1.70697 0.00000 0.00000 0.00015 0.00015 1.70712 D10 -2.77298 0.00000 0.00000 0.00016 0.00016 -2.77282 D11 2.97014 0.00000 0.00000 -0.00006 -0.00006 2.97008 D12 1.18210 0.00000 0.00000 -0.00005 -0.00005 1.18205 D13 -0.62113 0.00000 0.00000 -0.00006 -0.00006 -0.62120 D14 0.08107 0.00000 0.00000 -0.00015 -0.00015 0.08092 D15 -1.70697 0.00000 0.00000 -0.00015 -0.00015 -1.70712 D16 2.77298 0.00000 0.00000 -0.00016 -0.00016 2.77282 D17 -2.95946 0.00000 0.00000 0.00003 0.00003 -2.95943 D18 -1.01531 0.00000 0.00000 0.00003 0.00003 -1.01528 D19 1.23157 0.00000 0.00000 -0.00001 -0.00001 1.23156 D20 1.21317 0.00000 0.00000 -0.00002 -0.00002 1.21315 D21 -3.12586 0.00000 0.00000 -0.00001 -0.00001 -3.12588 D22 -0.87899 0.00000 0.00000 -0.00005 -0.00005 -0.87905 D23 -0.85183 0.00000 0.00000 0.00003 0.00003 -0.85180 D24 1.09232 0.00000 0.00000 0.00003 0.00003 1.09235 D25 -2.94399 0.00000 0.00000 -0.00001 -0.00001 -2.94400 D26 0.58786 0.00000 0.00000 0.00006 0.00006 0.58792 D27 2.78866 0.00000 0.00000 0.00002 0.00002 2.78868 D28 -1.50271 0.00000 0.00000 0.00002 0.00002 -1.50268 D29 -2.98800 0.00000 0.00000 0.00007 0.00007 -2.98793 D30 -0.78719 0.00000 0.00000 0.00002 0.00002 -0.78717 D31 1.20463 0.00000 0.00000 0.00003 0.00003 1.20466 D32 -1.17158 0.00000 0.00000 -0.00004 -0.00004 -1.17162 D33 1.02922 -0.00001 0.00000 -0.00008 -0.00008 1.02914 D34 3.02104 0.00000 0.00000 -0.00007 -0.00007 3.02097 D35 1.01531 0.00000 0.00000 -0.00003 -0.00003 1.01528 D36 2.95946 0.00000 0.00000 -0.00003 -0.00003 2.95943 D37 -1.23157 0.00000 0.00000 0.00001 0.00001 -1.23156 D38 3.12586 0.00000 0.00000 0.00001 0.00001 3.12588 D39 -1.21317 0.00000 0.00000 0.00002 0.00002 -1.21315 D40 0.87899 0.00000 0.00000 0.00005 0.00005 0.87905 D41 -1.09232 0.00000 0.00000 -0.00003 -0.00003 -1.09235 D42 0.85183 0.00000 0.00000 -0.00003 -0.00003 0.85180 D43 2.94399 0.00000 0.00000 0.00001 0.00001 2.94400 D44 -2.78866 0.00000 0.00000 -0.00002 -0.00002 -2.78868 D45 1.50271 0.00000 0.00000 -0.00002 -0.00002 1.50268 D46 -0.58786 0.00000 0.00000 -0.00006 -0.00006 -0.58792 D47 0.78719 0.00000 0.00000 -0.00002 -0.00002 0.78717 D48 -1.20463 0.00000 0.00000 -0.00003 -0.00003 -1.20466 D49 2.98800 0.00000 0.00000 -0.00007 -0.00007 2.98793 D50 -1.02922 0.00001 0.00000 0.00008 0.00008 -1.02914 D51 -3.02104 0.00000 0.00000 0.00007 0.00007 -3.02097 D52 1.17158 0.00000 0.00000 0.00004 0.00004 1.17162 D53 1.86499 0.00000 0.00000 0.00024 0.00024 1.86523 D54 -0.07470 0.00000 0.00000 0.00026 0.00026 -0.07445 D55 -2.73498 0.00000 0.00000 0.00034 0.00034 -2.73464 D56 -1.25507 0.00000 0.00000 0.00028 0.00028 -1.25479 D57 3.08842 0.00000 0.00000 0.00030 0.00030 3.08872 D58 0.42814 0.00000 0.00000 0.00038 0.00038 0.42852 D59 0.12275 -0.00001 0.00000 -0.00042 -0.00042 0.12233 D60 -3.03806 0.00000 0.00000 -0.00045 -0.00045 -3.03852 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.84607 0.00000 0.00000 0.00002 0.00002 -1.84605 D63 1.82117 0.00000 0.00000 0.00007 0.00007 1.82124 D64 1.84607 0.00000 0.00000 -0.00002 -0.00002 1.84605 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.61595 0.00000 0.00000 0.00006 0.00006 -2.61590 D67 -1.82117 0.00000 0.00000 -0.00007 -0.00007 -1.82124 D68 2.61595 0.00000 0.00000 -0.00006 -0.00006 2.61590 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -1.86499 0.00000 0.00000 -0.00024 -0.00024 -1.86523 D71 1.25507 0.00000 0.00000 -0.00028 -0.00028 1.25479 D72 0.07470 0.00000 0.00000 -0.00026 -0.00026 0.07445 D73 -3.08842 0.00000 0.00000 -0.00030 -0.00030 -3.08872 D74 2.73498 0.00000 0.00000 -0.00034 -0.00034 2.73464 D75 -0.42814 0.00000 0.00000 -0.00038 -0.00038 -0.42852 D76 -0.12275 0.00001 0.00000 0.00042 0.00042 -0.12233 D77 3.03806 0.00000 0.00000 0.00045 0.00045 3.03852 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.19264 0.00000 0.00000 0.00005 0.00005 -2.19260 D80 2.06242 0.00000 0.00000 0.00004 0.00004 2.06246 D81 2.19264 0.00000 0.00000 -0.00005 -0.00005 2.19260 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.02812 0.00000 0.00000 -0.00001 -0.00001 -2.02813 D84 -2.06242 0.00000 0.00000 -0.00004 -0.00004 -2.06246 D85 2.02812 0.00000 0.00000 0.00001 0.00001 2.02813 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.561003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4035 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3914 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3914 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R7 R(3,10) 2.2906 -DE/DX = 0.0 ! ! R8 R(3,21) 1.5145 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0875 -DE/DX = 0.0 ! ! R10 R(4,11) 2.2906 -DE/DX = 0.0 ! ! R11 R(4,18) 1.5145 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4794 -DE/DX = 0.0 ! ! R13 R(9,13) 1.4002 -DE/DX = 0.0 ! ! R14 R(9,17) 1.2021 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3979 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0801 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4794 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0801 -DE/DX = 0.0 ! ! R19 R(12,13) 1.4002 -DE/DX = 0.0 ! ! R20 R(12,16) 1.2021 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0935 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0979 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5584 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0935 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0979 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5765 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6465 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1768 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5765 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.6465 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1768 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.6414 -DE/DX = 0.0 ! ! A8 A(2,3,10) 94.7824 -DE/DX = 0.0 ! ! A9 A(2,3,21) 119.3307 -DE/DX = 0.0 ! ! A10 A(7,3,10) 98.3631 -DE/DX = 0.0 ! ! A11 A(7,3,21) 116.112 -DE/DX = 0.0 ! ! A12 A(10,3,21) 99.1654 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.6414 -DE/DX = 0.0 ! ! A14 A(1,4,11) 94.7824 -DE/DX = 0.0 ! ! A15 A(1,4,18) 119.3307 -DE/DX = 0.0 ! ! A16 A(8,4,11) 98.3631 -DE/DX = 0.0 ! ! A17 A(8,4,18) 116.112 -DE/DX = 0.0 ! ! A18 A(11,4,18) 99.1654 -DE/DX = 0.0 ! ! A19 A(10,9,13) 108.0565 -DE/DX = 0.0 ! ! A20 A(10,9,17) 130.4401 -DE/DX = 0.0 ! ! A21 A(13,9,17) 121.4922 -DE/DX = 0.0 ! ! A22 A(3,10,9) 99.2958 -DE/DX = 0.0 ! ! A23 A(3,10,11) 106.9643 -DE/DX = 0.0 ! ! A24 A(3,10,14) 91.0127 -DE/DX = 0.0 ! ! A25 A(9,10,11) 107.2872 -DE/DX = 0.0 ! ! A26 A(9,10,14) 119.248 -DE/DX = 0.0 ! ! A27 A(11,10,14) 126.3885 -DE/DX = 0.0 ! ! A28 A(4,11,10) 106.9643 -DE/DX = 0.0 ! ! A29 A(4,11,12) 99.2958 -DE/DX = 0.0 ! ! A30 A(4,11,15) 91.0127 -DE/DX = 0.0 ! ! A31 A(10,11,12) 107.2872 -DE/DX = 0.0 ! ! A32 A(10,11,15) 126.3885 -DE/DX = 0.0 ! ! A33 A(12,11,15) 119.248 -DE/DX = 0.0 ! ! A34 A(11,12,13) 108.0565 -DE/DX = 0.0 ! ! A35 A(11,12,16) 130.4401 -DE/DX = 0.0 ! ! A36 A(13,12,16) 121.4922 -DE/DX = 0.0 ! ! A37 A(9,13,12) 108.8127 -DE/DX = 0.0 ! ! A38 A(4,18,19) 110.8157 -DE/DX = 0.0 ! ! A39 A(4,18,20) 106.4388 -DE/DX = 0.0 ! ! A40 A(4,18,21) 112.8483 -DE/DX = 0.0 ! ! A41 A(19,18,20) 105.4167 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.6849 -DE/DX = 0.0 ! ! A43 A(20,18,21) 109.2149 -DE/DX = 0.0 ! ! A44 A(3,21,18) 112.8483 -DE/DX = 0.0 ! ! A45 A(3,21,22) 110.8157 -DE/DX = 0.0 ! ! A46 A(3,21,23) 106.4388 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.6849 -DE/DX = 0.0 ! ! A48 A(18,21,23) 109.2149 -DE/DX = 0.0 ! ! A49 A(22,21,23) 105.4167 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 165.61 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -165.61 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -170.1765 -DE/DX = 0.0 ! ! D6 D(2,1,4,11) -67.7295 -DE/DX = 0.0 ! ! D7 D(2,1,4,18) 35.5884 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -4.645 -DE/DX = 0.0 ! ! D9 D(5,1,4,11) 97.802 -DE/DX = 0.0 ! ! D10 D(5,1,4,18) -158.8802 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 170.1765 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 67.7295 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -35.5884 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 4.645 -DE/DX = 0.0 ! ! D15 D(6,2,3,10) -97.802 -DE/DX = 0.0 ! ! D16 D(6,2,3,21) 158.8802 -DE/DX = 0.0 ! ! D17 D(2,3,10,9) -169.5646 -DE/DX = 0.0 ! ! D18 D(2,3,10,11) -58.1727 -DE/DX = 0.0 ! ! D19 D(2,3,10,14) 70.5635 -DE/DX = 0.0 ! ! D20 D(7,3,10,9) 69.5093 -DE/DX = 0.0 ! ! D21 D(7,3,10,11) -179.0988 -DE/DX = 0.0 ! ! D22 D(7,3,10,14) -50.3626 -DE/DX = 0.0 ! ! D23 D(21,3,10,9) -48.8064 -DE/DX = 0.0 ! ! D24 D(21,3,10,11) 62.5855 -DE/DX = 0.0 ! ! D25 D(21,3,10,14) -168.6783 -DE/DX = 0.0 ! ! D26 D(2,3,21,18) 33.6816 -DE/DX = 0.0 ! ! D27 D(2,3,21,22) 159.7785 -DE/DX = 0.0 ! ! D28 D(2,3,21,23) -86.0988 -DE/DX = 0.0 ! ! D29 D(7,3,21,18) -171.1996 -DE/DX = 0.0 ! ! D30 D(7,3,21,22) -45.1027 -DE/DX = 0.0 ! ! D31 D(7,3,21,23) 69.0201 -DE/DX = 0.0 ! ! D32 D(10,3,21,18) -67.1266 -DE/DX = 0.0 ! ! D33 D(10,3,21,22) 58.9702 -DE/DX = 0.0 ! ! D34 D(10,3,21,23) 173.093 -DE/DX = 0.0 ! ! D35 D(1,4,11,10) 58.1727 -DE/DX = 0.0 ! ! D36 D(1,4,11,12) 169.5646 -DE/DX = 0.0 ! ! D37 D(1,4,11,15) -70.5635 -DE/DX = 0.0 ! ! D38 D(8,4,11,10) 179.0988 -DE/DX = 0.0 ! ! D39 D(8,4,11,12) -69.5093 -DE/DX = 0.0 ! ! D40 D(8,4,11,15) 50.3626 -DE/DX = 0.0 ! ! D41 D(18,4,11,10) -62.5855 -DE/DX = 0.0 ! ! D42 D(18,4,11,12) 48.8064 -DE/DX = 0.0 ! ! D43 D(18,4,11,15) 168.6783 -DE/DX = 0.0 ! ! D44 D(1,4,18,19) -159.7785 -DE/DX = 0.0 ! ! D45 D(1,4,18,20) 86.0988 -DE/DX = 0.0 ! ! D46 D(1,4,18,21) -33.6816 -DE/DX = 0.0 ! ! D47 D(8,4,18,19) 45.1027 -DE/DX = 0.0 ! ! D48 D(8,4,18,20) -69.0201 -DE/DX = 0.0 ! ! D49 D(8,4,18,21) 171.1996 -DE/DX = 0.0 ! ! D50 D(11,4,18,19) -58.9702 -DE/DX = 0.0 ! ! D51 D(11,4,18,20) -173.093 -DE/DX = 0.0 ! ! D52 D(11,4,18,21) 67.1266 -DE/DX = 0.0 ! ! D53 D(13,9,10,3) 106.856 -DE/DX = 0.0 ! ! D54 D(13,9,10,11) -4.2802 -DE/DX = 0.0 ! ! D55 D(13,9,10,14) -156.7028 -DE/DX = 0.0 ! ! D56 D(17,9,10,3) -71.9104 -DE/DX = 0.0 ! ! D57 D(17,9,10,11) 176.9534 -DE/DX = 0.0 ! ! D58 D(17,9,10,14) 24.5309 -DE/DX = 0.0 ! ! D59 D(10,9,13,12) 7.0329 -DE/DX = 0.0 ! ! D60 D(17,9,13,12) -174.0682 -DE/DX = 0.0 ! ! D61 D(3,10,11,4) 0.0 -DE/DX = 0.0 ! ! D62 D(3,10,11,12) -105.7718 -DE/DX = 0.0 ! ! D63 D(3,10,11,15) 104.3451 -DE/DX = 0.0 ! ! D64 D(9,10,11,4) 105.7718 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D66 D(9,10,11,15) -149.8831 -DE/DX = 0.0 ! ! D67 D(14,10,11,4) -104.3451 -DE/DX = 0.0 ! ! D68 D(14,10,11,12) 149.8831 -DE/DX = 0.0 ! ! D69 D(14,10,11,15) 0.0 -DE/DX = 0.0 ! ! D70 D(4,11,12,13) -106.856 -DE/DX = 0.0 ! ! D71 D(4,11,12,16) 71.9104 -DE/DX = 0.0 ! ! D72 D(10,11,12,13) 4.2802 -DE/DX = 0.0 ! ! D73 D(10,11,12,16) -176.9534 -DE/DX = 0.0 ! ! D74 D(15,11,12,13) 156.7028 -DE/DX = 0.0 ! ! D75 D(15,11,12,16) -24.5309 -DE/DX = 0.0 ! ! D76 D(11,12,13,9) -7.0329 -DE/DX = 0.0 ! ! D77 D(16,12,13,9) 174.0682 -DE/DX = 0.0 ! ! D78 D(4,18,21,3) 0.0 -DE/DX = 0.0 ! ! D79 D(4,18,21,22) -125.6292 -DE/DX = 0.0 ! ! D80 D(4,18,21,23) 118.1679 -DE/DX = 0.0 ! ! D81 D(19,18,21,3) 125.6292 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -116.2029 -DE/DX = 0.0 ! ! D84 D(20,18,21,3) -118.1679 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 116.2029 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d)|C10H10O3|XZ7013|14 -Dec-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||exo TS 631 NEW||0,1|C,0.6175908518,-2.3571397292,0.701727 9906|C,0.6175908518,-2.3571397292,-0.7017279906|C,-0.1474114397,-1.404 3588675,-1.3672750228|C,-0.1474114397,-1.4043588675,1.3672750228|H,1.3 740524042,-2.9240437646,1.2397546098|H,1.3740524042,-2.9240437646,-1.2 397546098|H,-0.0384744599,-1.282471433,-2.4423766985|H,-0.0384744599,- 1.282471433,2.4423766985|C,0.2585702716,1.4788748812,-1.1385703695|C,1 .1356328563,0.3715458682,-0.6989440382|C,1.1356328563,0.3715458682,0.6 989440382|C,0.2585702716,1.4788748812,1.1385703695|O,-0.3215299144,2.0 512556663,0.|H,1.9446294164,0.0528403181,-1.3397339855|H,1.9446294164, 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ARISTOTLE Job cpu time: 0 days 0 hours 4 minutes 27.0 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 17:17:58 2015.