Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5896. 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 30-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\endo_product_f inal\AM1_berney_endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.40178 0.76163 -0.51559 C -2.40182 -0.76134 -0.51589 C -1.30348 -1.35732 0.2966 C -0.84604 -0.69893 1.43587 C -0.846 0.69829 1.43615 C -1.30347 1.35719 0.29723 H -1.15344 -2.44432 0.19114 H -3.37635 -1.12951 -0.08826 H -2.3527 -1.14396 -1.56995 H -2.35263 1.14475 -1.56948 H -3.37636 1.12966 -0.08792 H -0.34899 -1.2549 2.24533 H -0.34886 1.25389 2.24581 H -1.15323 2.4442 0.19214 C 0.27725 0.70423 -1.02614 H -0.14248 1.34884 -1.80253 C 0.27737 -0.70427 -1.0262 H -0.14222 -1.34897 -1.80261 C 1.46706 -1.13955 -0.24325 C 1.46691 1.13969 -0.24328 O 1.94941 2.21967 0.05774 O 1.94964 -2.21946 0.05787 O 2.15487 0.00012 0.21855 Add virtual bond connecting atoms C15 and C6 Dist= 4.09D+00. Add virtual bond connecting atoms H16 and H10 Dist= 4.22D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.09D+00. Add virtual bond connecting atoms H18 and H9 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4905 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1224 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1261 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1261 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1224 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.1623 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3972 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1006 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.393 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.1625 calculate D2E/DX2 analytically ! ! R17 R(9,18) 2.2321 calculate D2E/DX2 analytically ! ! R18 R(10,16) 2.2318 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4085 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.409 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.2206 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5594 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.9464 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.0787 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 110.0822 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 107.4584 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.4349 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5602 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.0801 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.942 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.4555 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 110.0812 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.4414 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.9194 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 116.2581 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 94.8476 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 119.9718 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 96.7479 calculate D2E/DX2 analytically ! ! A18 A(7,3,17) 98.0349 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.2156 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 120.7314 calculate D2E/DX2 analytically ! ! A21 A(5,4,12) 120.3296 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.2174 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 120.3286 calculate D2E/DX2 analytically ! ! A24 A(6,5,13) 120.7309 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.923 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 116.2599 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 94.833 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 119.9729 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 96.7454 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 98.0352 calculate D2E/DX2 analytically ! ! A31 A(2,9,18) 99.9347 calculate D2E/DX2 analytically ! ! A32 A(1,10,16) 99.9407 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 88.6198 calculate D2E/DX2 analytically ! ! A34 A(6,15,17) 107.5804 calculate D2E/DX2 analytically ! ! A35 A(6,15,20) 100.0175 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.1433 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 120.5148 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 106.9993 calculate D2E/DX2 analytically ! ! A39 A(10,16,15) 104.608 calculate D2E/DX2 analytically ! ! A40 A(3,17,15) 107.5734 calculate D2E/DX2 analytically ! ! A41 A(3,17,18) 88.6105 calculate D2E/DX2 analytically ! ! A42 A(3,17,19) 100.029 calculate D2E/DX2 analytically ! ! A43 A(15,17,18) 126.1484 calculate D2E/DX2 analytically ! ! A44 A(15,17,19) 106.9972 calculate D2E/DX2 analytically ! ! A45 A(18,17,19) 120.515 calculate D2E/DX2 analytically ! ! A46 A(9,18,17) 104.5941 calculate D2E/DX2 analytically ! ! A47 A(17,19,22) 134.7609 calculate D2E/DX2 analytically ! ! A48 A(17,19,23) 109.0187 calculate D2E/DX2 analytically ! ! A49 A(22,19,23) 116.2182 calculate D2E/DX2 analytically ! ! A50 A(15,20,21) 134.7619 calculate D2E/DX2 analytically ! ! A51 A(15,20,23) 109.0178 calculate D2E/DX2 analytically ! ! A52 A(21,20,23) 116.2181 calculate D2E/DX2 analytically ! ! A53 A(19,23,20) 107.9641 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 119.8033 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -123.8316 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 123.8258 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -116.3659 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -0.0008 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -119.8152 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -0.007 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 116.3581 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -32.2075 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) 169.8626 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,15) 68.4345 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) -155.9644 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,14) 46.1057 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,15) -55.3224 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,5) 88.5194 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,14) -69.4106 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,15) -170.8387 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,16) -92.0156 calculate D2E/DX2 analytically ! ! D20 D(6,1,10,16) 33.8164 calculate D2E/DX2 analytically ! ! D21 D(11,1,10,16) 149.9767 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 32.217 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -169.8712 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,17) -68.436 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -88.5102 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,7) 69.4016 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,17) 170.8368 calculate D2E/DX2 analytically ! ! D28 D(9,2,3,4) 155.9678 calculate D2E/DX2 analytically ! ! D29 D(9,2,3,7) -46.1203 calculate D2E/DX2 analytically ! ! D30 D(9,2,3,17) 55.3148 calculate D2E/DX2 analytically ! ! D31 D(1,2,9,18) 92.0423 calculate D2E/DX2 analytically ! ! D32 D(3,2,9,18) -33.7869 calculate D2E/DX2 analytically ! ! D33 D(8,2,9,18) -149.9469 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -33.6822 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,12) 156.0304 calculate D2E/DX2 analytically ! ! D36 D(7,3,4,5) 169.228 calculate D2E/DX2 analytically ! ! D37 D(7,3,4,12) -1.0594 calculate D2E/DX2 analytically ! ! D38 D(17,3,4,5) 65.8889 calculate D2E/DX2 analytically ! ! D39 D(17,3,4,12) -104.3985 calculate D2E/DX2 analytically ! ! D40 D(2,3,17,15) 63.3959 calculate D2E/DX2 analytically ! ! D41 D(2,3,17,18) -64.2844 calculate D2E/DX2 analytically ! ! D42 D(2,3,17,19) 174.9514 calculate D2E/DX2 analytically ! ! D43 D(4,3,17,15) -57.5413 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,18) 174.7784 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,19) 54.0142 calculate D2E/DX2 analytically ! ! D46 D(7,3,17,15) -179.1926 calculate D2E/DX2 analytically ! ! D47 D(7,3,17,18) 53.1271 calculate D2E/DX2 analytically ! ! D48 D(7,3,17,19) -67.6371 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) 0.005 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,13) -170.3247 calculate D2E/DX2 analytically ! ! D51 D(12,4,5,6) 170.3329 calculate D2E/DX2 analytically ! ! D52 D(12,4,5,13) 0.0032 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 33.6728 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,14) -169.2185 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,15) -65.8803 calculate D2E/DX2 analytically ! ! D56 D(13,5,6,1) -156.0379 calculate D2E/DX2 analytically ! ! D57 D(13,5,6,14) 1.0708 calculate D2E/DX2 analytically ! ! D58 D(13,5,6,15) 104.4089 calculate D2E/DX2 analytically ! ! D59 D(1,6,15,16) 64.2562 calculate D2E/DX2 analytically ! ! D60 D(1,6,15,17) -63.4237 calculate D2E/DX2 analytically ! ! D61 D(1,6,15,20) -174.979 calculate D2E/DX2 analytically ! ! D62 D(5,6,15,16) -174.8061 calculate D2E/DX2 analytically ! ! D63 D(5,6,15,17) 57.5141 calculate D2E/DX2 analytically ! ! D64 D(5,6,15,20) -54.0412 calculate D2E/DX2 analytically ! ! D65 D(14,6,15,16) -53.1542 calculate D2E/DX2 analytically ! ! D66 D(14,6,15,17) 179.1659 calculate D2E/DX2 analytically ! ! D67 D(14,6,15,20) 67.6106 calculate D2E/DX2 analytically ! ! D68 D(2,9,18,17) -20.1525 calculate D2E/DX2 analytically ! ! D69 D(1,10,16,15) 20.111 calculate D2E/DX2 analytically ! ! D70 D(6,15,16,10) -38.7823 calculate D2E/DX2 analytically ! ! D71 D(17,15,16,10) 72.1054 calculate D2E/DX2 analytically ! ! D72 D(20,15,16,10) -139.6051 calculate D2E/DX2 analytically ! ! D73 D(6,15,17,3) 0.0153 calculate D2E/DX2 analytically ! ! D74 D(6,15,17,18) 101.544 calculate D2E/DX2 analytically ! ! D75 D(6,15,17,19) -106.7125 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,3) -101.5289 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,18) -0.0002 calculate D2E/DX2 analytically ! ! D78 D(16,15,17,19) 151.7433 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,3) 106.7339 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,18) -151.7374 calculate D2E/DX2 analytically ! ! D81 D(20,15,17,19) 0.0061 calculate D2E/DX2 analytically ! ! D82 D(6,15,20,21) -68.9073 calculate D2E/DX2 analytically ! ! D83 D(6,15,20,23) 111.6746 calculate D2E/DX2 analytically ! ! D84 D(16,15,20,21) 25.4353 calculate D2E/DX2 analytically ! ! D85 D(16,15,20,23) -153.9828 calculate D2E/DX2 analytically ! ! D86 D(17,15,20,21) 179.0847 calculate D2E/DX2 analytically ! ! D87 D(17,15,20,23) -0.3333 calculate D2E/DX2 analytically ! ! D88 D(3,17,18,9) 38.8033 calculate D2E/DX2 analytically ! ! D89 D(15,17,18,9) -72.0698 calculate D2E/DX2 analytically ! ! D90 D(19,17,18,9) 139.634 calculate D2E/DX2 analytically ! ! D91 D(3,17,19,22) 68.9004 calculate D2E/DX2 analytically ! ! D92 D(3,17,19,23) -111.6813 calculate D2E/DX2 analytically ! ! D93 D(15,17,19,22) -179.0952 calculate D2E/DX2 analytically ! ! D94 D(15,17,19,23) 0.323 calculate D2E/DX2 analytically ! ! D95 D(18,17,19,22) -25.4382 calculate D2E/DX2 analytically ! ! D96 D(18,17,19,23) 153.9801 calculate D2E/DX2 analytically ! ! D97 D(17,19,23,20) -0.5318 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,20) 179.0078 calculate D2E/DX2 analytically ! ! D99 D(15,20,23,19) 0.5356 calculate D2E/DX2 analytically ! ! D100 D(21,20,23,19) -179.0038 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401780 0.761625 -0.515590 2 6 0 -2.401822 -0.761340 -0.515894 3 6 0 -1.303477 -1.357318 0.296597 4 6 0 -0.846043 -0.698929 1.435868 5 6 0 -0.845999 0.698294 1.436150 6 6 0 -1.303472 1.357194 0.297234 7 1 0 -1.153438 -2.444324 0.191137 8 1 0 -3.376348 -1.129513 -0.088260 9 1 0 -2.352703 -1.143956 -1.569953 10 1 0 -2.352626 1.144745 -1.569477 11 1 0 -3.376358 1.129659 -0.087919 12 1 0 -0.348989 -1.254896 2.245325 13 1 0 -0.348860 1.253887 2.245812 14 1 0 -1.153230 2.444204 0.192143 15 6 0 0.277247 0.704228 -1.026135 16 1 0 -0.142480 1.348838 -1.802526 17 6 0 0.277371 -0.704274 -1.026199 18 1 0 -0.142223 -1.348973 -1.802605 19 6 0 1.467055 -1.139546 -0.243245 20 6 0 1.466914 1.139686 -0.243284 21 8 0 1.949410 2.219671 0.057740 22 8 0 1.949635 -2.219461 0.057874 23 8 0 2.154866 0.000116 0.218550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522965 0.000000 3 C 2.521078 1.490535 0.000000 4 C 2.891665 2.496742 1.393076 0.000000 5 C 2.496749 2.891642 2.394454 1.397223 0.000000 6 C 1.490525 2.521059 2.714512 2.394446 1.393040 7 H 3.512254 2.211513 1.102368 2.165699 3.394204 8 H 2.169976 1.126110 2.120567 2.985098 3.473812 9 H 2.178378 1.122430 2.151838 3.391612 3.834149 10 H 1.122441 2.178444 3.292911 3.834192 3.391613 11 H 1.126123 2.169968 3.260329 3.473925 2.985227 12 H 3.987851 3.475925 2.172344 1.100628 2.171804 13 H 3.475938 3.987833 3.395456 2.171794 1.100629 14 H 2.211523 3.512237 3.805924 3.394186 2.165674 15 C 2.727845 3.096069 2.915181 3.048293 2.706393 16 H 2.665607 3.348567 3.616284 3.895580 3.377450 17 C 3.096358 2.727956 2.162253 2.706263 3.048331 18 H 3.349124 2.665844 2.399006 3.377222 3.895656 19 C 4.319318 3.896869 2.831025 2.892056 3.398270 20 C 3.896649 4.319182 3.768497 3.398504 2.892212 21 O 4.624658 5.305535 4.840783 4.269897 3.468272 22 O 5.305709 4.624987 3.373873 3.467953 4.269486 23 O 4.677807 4.677887 3.716027 3.313002 3.312883 6 7 8 9 10 6 C 0.000000 7 H 3.805957 0.000000 8 H 3.260235 2.597714 0.000000 9 H 3.292875 2.496123 1.800964 0.000000 10 H 2.151852 4.173635 2.900734 2.288701 0.000000 11 H 2.120606 4.218128 2.259172 2.900624 1.800908 12 H 3.395454 2.506305 3.824427 4.310861 4.932094 13 H 2.172306 4.306483 4.504905 4.932048 4.310849 14 H 1.102365 4.888528 4.218096 4.173561 2.496087 15 C 2.162485 3.666332 4.194159 3.260086 2.721306 16 H 2.399367 4.402818 4.420275 3.339640 2.231751 17 C 2.915508 2.560644 3.796080 2.721448 3.260507 18 H 3.616789 2.489449 3.666975 2.232125 3.340488 19 C 3.768507 2.959412 4.845892 4.043603 4.644011 20 C 2.830991 4.460952 5.350746 4.643764 4.043229 21 O 3.373791 5.603419 6.293016 5.698381 4.723433 22 O 4.840709 3.114062 5.438330 4.724050 5.698737 23 O 3.715905 4.113504 5.653718 4.982552 4.982439 11 12 13 14 15 11 H 0.000000 12 H 4.505008 0.000000 13 H 3.824588 2.508783 0.000000 14 H 2.597838 4.306472 2.506277 0.000000 15 C 3.796060 3.864297 3.376355 2.560856 0.000000 16 H 3.666863 4.817383 4.054707 2.490009 1.092921 17 C 4.194451 3.376149 3.864274 3.666591 1.408502 18 H 4.420791 4.054299 4.817391 4.403334 2.234837 19 C 5.350894 3.082905 3.901471 4.460798 2.329820 20 C 4.845774 3.901884 3.083128 2.959142 1.489224 21 O 5.438120 4.705399 3.316993 3.113656 2.503494 22 O 6.293176 3.316474 4.704710 5.603175 3.538349 23 O 5.653692 3.457190 3.456932 4.113121 2.360184 16 17 18 19 20 16 H 0.000000 17 C 2.234777 0.000000 18 H 2.697811 1.092933 0.000000 19 C 3.348733 1.489237 2.250609 0.000000 20 C 2.250584 2.329841 3.348765 2.279232 0.000000 21 O 2.931713 3.538374 4.535530 3.406992 1.220568 22 O 4.535503 2.503492 2.931723 1.220562 3.406991 23 O 3.343890 2.360202 3.343909 1.408960 1.408967 21 22 23 21 O 0.000000 22 O 4.439132 0.000000 23 O 2.234837 2.234829 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401780 0.761625 -0.515590 2 6 0 -2.401822 -0.761340 -0.515894 3 6 0 -1.303477 -1.357318 0.296597 4 6 0 -0.846043 -0.698929 1.435868 5 6 0 -0.845999 0.698294 1.436150 6 6 0 -1.303472 1.357194 0.297234 7 1 0 -1.153438 -2.444324 0.191137 8 1 0 -3.376348 -1.129513 -0.088260 9 1 0 -2.352703 -1.143956 -1.569953 10 1 0 -2.352626 1.144745 -1.569477 11 1 0 -3.376358 1.129659 -0.087919 12 1 0 -0.348989 -1.254896 2.245325 13 1 0 -0.348860 1.253887 2.245812 14 1 0 -1.153230 2.444204 0.192143 15 6 0 0.277247 0.704228 -1.026135 16 1 0 -0.142480 1.348838 -1.802526 17 6 0 0.277371 -0.704274 -1.026199 18 1 0 -0.142223 -1.348973 -1.802605 19 6 0 1.467055 -1.139546 -0.243245 20 6 0 1.466914 1.139686 -0.243284 21 8 0 1.949410 2.219671 0.057740 22 8 0 1.949635 -2.219461 0.057874 23 8 0 2.154866 0.000116 0.218550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578243 0.8580929 0.6509462 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6226710767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047892853E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.10D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.87D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.10D-08 Max=2.68D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.83D-09 Max=3.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54052 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10661 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140041 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140037 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150345 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150377 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083392 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861280 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900612 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909901 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909897 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900620 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847283 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861269 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206953 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826737 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206860 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826727 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678882 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678872 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265270 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265261 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258662 Mulliken charges: 1 1 C -0.140041 2 C -0.140037 3 C -0.083437 4 C -0.150345 5 C -0.150377 6 C -0.083392 7 H 0.138720 8 H 0.099388 9 H 0.090099 10 H 0.090103 11 H 0.099380 12 H 0.152717 13 H 0.152715 14 H 0.138731 15 C -0.206953 16 H 0.173263 17 C -0.206860 18 H 0.173273 19 C 0.321118 20 C 0.321128 21 O -0.265270 22 O -0.265261 23 O -0.258662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049442 2 C 0.049450 3 C 0.055283 4 C 0.002372 5 C 0.002338 6 C 0.055339 15 C -0.033690 17 C -0.033587 19 C 0.321118 20 C 0.321128 21 O -0.265270 22 O -0.265261 23 O -0.258662 APT charges: 1 1 C -0.140041 2 C -0.140037 3 C -0.083437 4 C -0.150345 5 C -0.150377 6 C -0.083392 7 H 0.138720 8 H 0.099388 9 H 0.090099 10 H 0.090103 11 H 0.099380 12 H 0.152717 13 H 0.152715 14 H 0.138731 15 C -0.206953 16 H 0.173263 17 C -0.206860 18 H 0.173273 19 C 0.321118 20 C 0.321128 21 O -0.265270 22 O -0.265261 23 O -0.258662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049442 2 C 0.049450 3 C 0.055283 4 C 0.002372 5 C 0.002338 6 C 0.055339 15 C -0.033690 17 C -0.033587 19 C 0.321118 20 C 0.321128 21 O -0.265270 22 O -0.265261 23 O -0.258662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8575 Y= -0.0006 Z= -1.9276 Tot= 6.1666 N-N= 4.686226710767D+02 E-N=-8.394487118756D+02 KE=-4.711707690861D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.329 0.000 116.028 -0.814 -0.001 72.222 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007680 0.000007569 -0.000001743 2 6 0.000013584 0.000001765 -0.000009449 3 6 0.000004270 0.000001963 0.000023697 4 6 -0.000009889 -0.000021587 -0.000007455 5 6 -0.000006317 0.000010207 0.000015339 6 6 0.000010102 0.000000569 -0.000019295 7 1 -0.000003762 0.000000650 0.000001651 8 1 -0.000002660 0.000000823 -0.000000653 9 1 -0.000002924 -0.000003453 -0.000000449 10 1 0.000001787 -0.000005334 0.000004458 11 1 0.000004830 -0.000002117 0.000003367 12 1 0.000003619 -0.000000708 -0.000000730 13 1 0.000003460 0.000000930 0.000001661 14 1 -0.000005664 0.000000889 0.000000852 15 6 0.000005334 -0.000010885 -0.000005652 16 1 0.000003712 0.000008650 -0.000000422 17 6 -0.000015299 0.000015490 0.000011673 18 1 0.000013398 0.000001452 -0.000005307 19 6 -0.000005125 0.000006843 -0.000006487 20 6 -0.000006318 -0.000003512 -0.000002564 21 8 -0.000000421 0.000001502 0.000001759 22 8 0.000004705 -0.000011816 0.000003343 23 8 -0.000002742 0.000000107 -0.000007595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023697 RMS 0.000007764 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013228 RMS 0.000002924 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 --- -0.06200 0.00091 0.00264 0.00657 0.00732 Eigenvalues --- 0.00816 0.00982 0.01138 0.01259 0.01490 Eigenvalues --- 0.01608 0.01775 0.02125 0.02238 0.02266 Eigenvalues --- 0.02537 0.02647 0.03223 0.03340 0.03473 Eigenvalues --- 0.03498 0.03684 0.03719 0.03777 0.04420 Eigenvalues --- 0.04545 0.04911 0.05735 0.05813 0.06193 Eigenvalues --- 0.06452 0.08530 0.10444 0.11021 0.11159 Eigenvalues --- 0.11940 0.13638 0.15132 0.16518 0.23258 Eigenvalues --- 0.28659 0.29064 0.29120 0.29639 0.32782 Eigenvalues --- 0.32840 0.34146 0.34417 0.35233 0.35552 Eigenvalues --- 0.35647 0.36190 0.36858 0.37178 0.38928 Eigenvalues --- 0.39810 0.41077 0.49397 0.53193 0.59888 Eigenvalues --- 0.66827 1.17463 1.18320 Eigenvectors required to have negative eigenvalues: R10 R16 R20 R11 R8 1 0.54649 0.54635 -0.13872 0.12427 -0.12310 R13 D80 D78 D34 D53 1 -0.12307 -0.12210 0.12203 0.11807 -0.11806 RFO step: Lambda0=1.829551649D-10 Lambda=-2.65967083D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015409 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R2 2.81668 0.00000 0.00000 0.00001 0.00001 2.81670 R3 2.12111 -0.00001 0.00000 -0.00002 -0.00002 2.12109 R4 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R5 2.81670 0.00000 0.00000 -0.00001 -0.00001 2.81670 R6 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R7 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R8 2.63253 -0.00001 0.00000 -0.00004 -0.00004 2.63249 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 4.08607 0.00001 0.00000 0.00026 0.00026 4.08632 R11 2.64037 0.00001 0.00000 0.00004 0.00004 2.64040 R12 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R13 2.63246 0.00001 0.00000 0.00002 0.00002 2.63249 R14 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R15 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R16 4.08650 0.00000 0.00000 -0.00019 -0.00019 4.08632 R17 4.21810 0.00000 0.00000 -0.00035 -0.00035 4.21775 R18 4.21740 0.00000 0.00000 0.00035 0.00035 4.21775 R19 2.06532 0.00000 0.00000 0.00002 0.00002 2.06534 R20 2.66168 0.00000 0.00000 -0.00002 -0.00002 2.66166 R21 2.81422 -0.00001 0.00000 0.00001 0.00001 2.81424 R22 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R23 2.81425 0.00000 0.00000 -0.00001 -0.00001 2.81424 R24 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R25 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R27 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 A1 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A2 1.91893 0.00000 0.00000 -0.00003 -0.00003 1.91890 A3 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A4 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A5 1.87550 0.00000 0.00000 -0.00004 -0.00004 1.87546 A6 1.85764 0.00000 0.00000 0.00007 0.00007 1.85771 A7 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A8 1.90381 0.00000 0.00000 -0.00003 -0.00003 1.90377 A9 1.91885 0.00000 0.00000 0.00005 0.00005 1.91890 A10 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A11 1.92128 0.00000 0.00000 0.00002 0.00002 1.92130 A12 1.85775 0.00000 0.00000 -0.00005 -0.00005 1.85771 A13 2.09299 0.00000 0.00000 0.00004 0.00004 2.09302 A14 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A15 1.65540 -0.00001 0.00000 -0.00020 -0.00020 1.65520 A16 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A17 1.68857 0.00000 0.00000 0.00004 0.00004 1.68861 A18 1.71103 0.00000 0.00000 0.00006 0.00006 1.71110 A19 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A20 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A21 2.10015 0.00000 0.00000 -0.00002 -0.00002 2.10013 A22 2.06328 0.00000 0.00000 -0.00002 -0.00002 2.06326 A23 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A24 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A25 2.09305 0.00000 0.00000 -0.00003 -0.00003 2.09302 A26 2.02912 0.00000 0.00000 -0.00005 -0.00005 2.02907 A27 1.65515 0.00000 0.00000 0.00005 0.00005 1.65520 A28 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A29 1.68853 0.00000 0.00000 0.00009 0.00009 1.68861 A30 1.71104 0.00000 0.00000 0.00006 0.00006 1.71110 A31 1.74419 0.00000 0.00000 0.00009 0.00009 1.74428 A32 1.74429 0.00000 0.00000 -0.00001 -0.00001 1.74428 A33 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A34 1.87763 0.00000 0.00000 -0.00006 -0.00006 1.87757 A35 1.74563 0.00000 0.00000 0.00008 0.00008 1.74572 A36 2.20162 0.00000 0.00000 0.00009 0.00009 2.20170 A37 2.10338 0.00000 0.00000 -0.00009 -0.00009 2.10329 A38 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A39 1.82575 0.00000 0.00000 -0.00023 -0.00023 1.82552 A40 1.87751 0.00000 0.00000 0.00006 0.00006 1.87757 A41 1.54655 0.00000 0.00000 0.00017 0.00017 1.54671 A42 1.74584 0.00000 0.00000 -0.00012 -0.00012 1.74572 A43 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A44 1.86745 0.00000 0.00000 0.00002 0.00002 1.86748 A45 2.10338 0.00000 0.00000 -0.00009 -0.00009 2.10329 A46 1.82551 0.00000 0.00000 0.00001 0.00001 1.82552 A47 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A48 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90272 A49 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A50 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A51 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A52 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A53 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D2 2.09096 0.00000 0.00000 0.00007 0.00007 2.09103 D3 -2.16127 0.00000 0.00000 0.00002 0.00002 -2.16125 D4 2.16117 0.00000 0.00000 0.00008 0.00008 2.16125 D5 -2.03097 0.00000 0.00000 0.00006 0.00006 -2.03091 D6 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D7 -2.09117 0.00000 0.00000 0.00014 0.00014 -2.09103 D8 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D9 2.03083 0.00000 0.00000 0.00007 0.00007 2.03091 D10 -0.56213 0.00000 0.00000 -0.00008 -0.00008 -0.56220 D11 2.96466 0.00000 0.00000 0.00013 0.00013 2.96480 D12 1.19441 0.00000 0.00000 0.00005 0.00005 1.19446 D13 -2.72209 0.00000 0.00000 -0.00005 -0.00005 -2.72214 D14 0.80470 0.00000 0.00000 0.00016 0.00016 0.80486 D15 -0.96556 0.00000 0.00000 0.00008 0.00008 -0.96548 D16 1.54495 0.00000 0.00000 -0.00011 -0.00011 1.54484 D17 -1.21144 0.00000 0.00000 0.00010 0.00010 -1.21134 D18 -2.98170 0.00000 0.00000 0.00002 0.00002 -2.98168 D19 -1.60598 0.00000 0.00000 -0.00023 -0.00023 -1.60620 D20 0.59021 0.00000 0.00000 -0.00023 -0.00023 0.58997 D21 2.61759 0.00000 0.00000 -0.00024 -0.00024 2.61735 D22 0.56229 0.00000 0.00000 -0.00009 -0.00009 0.56220 D23 -2.96481 0.00000 0.00000 0.00002 0.00002 -2.96480 D24 -1.19443 0.00000 0.00000 -0.00002 -0.00002 -1.19446 D25 -1.54480 0.00000 0.00000 -0.00005 -0.00005 -1.54484 D26 1.21129 0.00000 0.00000 0.00006 0.00006 1.21134 D27 2.98166 0.00000 0.00000 0.00002 0.00002 2.98168 D28 2.72215 0.00000 0.00000 -0.00001 -0.00001 2.72214 D29 -0.80495 0.00000 0.00000 0.00009 0.00009 -0.80486 D30 0.96543 0.00000 0.00000 0.00006 0.00006 0.96548 D31 1.60644 0.00000 0.00000 -0.00024 -0.00024 1.60620 D32 -0.58969 0.00000 0.00000 -0.00028 -0.00028 -0.58997 D33 -2.61707 0.00000 0.00000 -0.00028 -0.00028 -2.61735 D34 -0.58786 0.00000 0.00000 0.00009 0.00009 -0.58778 D35 2.72324 0.00000 0.00000 0.00014 0.00014 2.72339 D36 2.95359 0.00000 0.00000 -0.00001 -0.00001 2.95357 D37 -0.01849 0.00000 0.00000 0.00004 0.00004 -0.01845 D38 1.14998 0.00000 0.00000 -0.00012 -0.00012 1.14986 D39 -1.82210 0.00000 0.00000 -0.00006 -0.00006 -1.82216 D40 1.10647 0.00000 0.00000 0.00027 0.00027 1.10674 D41 -1.12198 0.00000 0.00000 0.00019 0.00019 -1.12178 D42 3.05348 0.00000 0.00000 0.00027 0.00027 3.05374 D43 -1.00429 0.00000 0.00000 0.00026 0.00026 -1.00402 D44 3.05046 0.00000 0.00000 0.00019 0.00019 3.05064 D45 0.94273 0.00000 0.00000 0.00026 0.00026 0.94299 D46 -3.12750 0.00000 0.00000 0.00022 0.00022 -3.12728 D47 0.92724 0.00000 0.00000 0.00015 0.00015 0.92739 D48 -1.18049 0.00000 0.00000 0.00022 0.00022 -1.18027 D49 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D50 -2.97273 0.00000 0.00000 -0.00001 -0.00001 -2.97273 D51 2.97287 0.00000 0.00000 -0.00014 -0.00014 2.97273 D52 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D53 0.58770 0.00000 0.00000 0.00007 0.00007 0.58778 D54 -2.95342 0.00000 0.00000 -0.00016 -0.00016 -2.95357 D55 -1.14983 0.00000 0.00000 -0.00003 -0.00003 -1.14986 D56 -2.72338 0.00000 0.00000 -0.00001 -0.00001 -2.72339 D57 0.01869 0.00000 0.00000 -0.00024 -0.00024 0.01845 D58 1.82228 0.00000 0.00000 -0.00012 -0.00012 1.82216 D59 1.12148 0.00000 0.00000 0.00030 0.00030 1.12178 D60 -1.10695 0.00000 0.00000 0.00022 0.00022 -1.10674 D61 -3.05396 0.00000 0.00000 0.00021 0.00021 -3.05374 D62 -3.05094 0.00000 0.00000 0.00030 0.00030 -3.05064 D63 1.00381 0.00000 0.00000 0.00021 0.00021 1.00402 D64 -0.94320 0.00000 0.00000 0.00021 0.00021 -0.94299 D65 -0.92772 0.00000 0.00000 0.00033 0.00033 -0.92739 D66 3.12704 0.00000 0.00000 0.00024 0.00024 3.12728 D67 1.18003 0.00000 0.00000 0.00024 0.00024 1.18027 D68 -0.35173 0.00000 0.00000 0.00035 0.00035 -0.35138 D69 0.35100 0.00000 0.00000 0.00037 0.00037 0.35138 D70 -0.67688 0.00000 0.00000 -0.00021 -0.00021 -0.67708 D71 1.25848 0.00000 0.00000 -0.00025 -0.00025 1.25822 D72 -2.43657 0.00000 0.00000 -0.00030 -0.00030 -2.43687 D73 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D74 1.77228 0.00000 0.00000 0.00000 0.00000 1.77228 D75 -1.86248 0.00000 0.00000 -0.00017 -0.00017 -1.86265 D76 -1.77201 0.00000 0.00000 -0.00027 -0.00027 -1.77228 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 2.64842 0.00000 0.00000 -0.00017 -0.00017 2.64825 D79 1.86286 0.00000 0.00000 -0.00020 -0.00020 1.86265 D80 -2.64832 0.00000 0.00000 0.00007 0.00007 -2.64825 D81 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D82 -1.20266 0.00000 0.00000 0.00012 0.00012 -1.20254 D83 1.94909 0.00000 0.00000 0.00012 0.00012 1.94921 D84 0.44393 0.00000 0.00000 0.00016 0.00016 0.44409 D85 -2.68751 0.00000 0.00000 0.00016 0.00016 -2.68735 D86 3.12562 0.00000 0.00000 0.00016 0.00016 3.12578 D87 -0.00582 0.00000 0.00000 0.00016 0.00016 -0.00566 D88 0.67725 0.00000 0.00000 -0.00016 -0.00016 0.67708 D89 -1.25786 0.00000 0.00000 -0.00037 -0.00037 -1.25822 D90 2.43707 0.00000 0.00000 -0.00021 -0.00021 2.43687 D91 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D92 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D93 -3.12580 0.00000 0.00000 0.00003 0.00003 -3.12578 D94 0.00564 0.00000 0.00000 0.00002 0.00002 0.00566 D95 -0.44398 0.00000 0.00000 -0.00011 -0.00011 -0.44409 D96 2.68746 0.00000 0.00000 -0.00011 -0.00011 2.68735 D97 -0.00928 0.00000 0.00000 0.00007 0.00007 -0.00921 D98 3.12428 0.00000 0.00000 0.00007 0.00007 3.12435 D99 0.00935 0.00000 0.00000 -0.00014 -0.00014 0.00921 D100 -3.12421 0.00000 0.00000 -0.00014 -0.00014 -3.12435 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.320688D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4905 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1261 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1261 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1224 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,17) 2.1623 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1006 -DE/DX = 0.0 ! ! R13 R(5,6) 1.393 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1006 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1024 -DE/DX = 0.0 ! ! R16 R(6,15) 2.1625 -DE/DX = 0.0 ! ! R17 R(9,18) 2.2321 -DE/DX = 0.0 ! ! R18 R(10,16) 2.2318 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0929 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4085 -DE/DX = 0.0 ! ! R21 R(15,20) 1.4892 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4892 -DE/DX = 0.0 ! ! R24 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R25 R(19,23) 1.409 -DE/DX = 0.0 ! ! R26 R(20,21) 1.2206 -DE/DX = 0.0 ! ! R27 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5594 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.9464 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.0787 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.0822 -DE/DX = 0.0 ! ! A5 A(6,1,11) 107.4584 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.4349 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5602 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.0801 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.942 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.4555 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.0812 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.4414 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.9194 -DE/DX = 0.0 ! ! A14 A(2,3,7) 116.2581 -DE/DX = 0.0 ! ! A15 A(2,3,17) 94.8476 -DE/DX = 0.0 ! ! A16 A(4,3,7) 119.9718 -DE/DX = 0.0 ! ! A17 A(4,3,17) 96.7479 -DE/DX = 0.0 ! ! A18 A(7,3,17) 98.0349 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.2156 -DE/DX = 0.0 ! ! A20 A(3,4,12) 120.7314 -DE/DX = 0.0 ! ! A21 A(5,4,12) 120.3296 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.2174 -DE/DX = 0.0 ! ! A23 A(4,5,13) 120.3286 -DE/DX = 0.0 ! ! A24 A(6,5,13) 120.7309 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.923 -DE/DX = 0.0 ! ! A26 A(1,6,14) 116.2599 -DE/DX = 0.0 ! ! A27 A(1,6,15) 94.833 -DE/DX = 0.0 ! ! A28 A(5,6,14) 119.9729 -DE/DX = 0.0 ! ! A29 A(5,6,15) 96.7454 -DE/DX = 0.0 ! ! A30 A(14,6,15) 98.0352 -DE/DX = 0.0 ! ! A31 A(2,9,18) 99.9347 -DE/DX = 0.0 ! ! A32 A(1,10,16) 99.9407 -DE/DX = 0.0 ! ! A33 A(6,15,16) 88.6198 -DE/DX = 0.0 ! ! A34 A(6,15,17) 107.5804 -DE/DX = 0.0 ! ! A35 A(6,15,20) 100.0175 -DE/DX = 0.0 ! ! A36 A(16,15,17) 126.1433 -DE/DX = 0.0 ! ! A37 A(16,15,20) 120.5148 -DE/DX = 0.0 ! ! A38 A(17,15,20) 106.9993 -DE/DX = 0.0 ! ! A39 A(10,16,15) 104.608 -DE/DX = 0.0 ! ! A40 A(3,17,15) 107.5734 -DE/DX = 0.0 ! ! A41 A(3,17,18) 88.6105 -DE/DX = 0.0 ! ! A42 A(3,17,19) 100.029 -DE/DX = 0.0 ! ! A43 A(15,17,18) 126.1484 -DE/DX = 0.0 ! ! A44 A(15,17,19) 106.9972 -DE/DX = 0.0 ! ! A45 A(18,17,19) 120.515 -DE/DX = 0.0 ! ! A46 A(9,18,17) 104.5941 -DE/DX = 0.0 ! ! A47 A(17,19,22) 134.7609 -DE/DX = 0.0 ! ! A48 A(17,19,23) 109.0187 -DE/DX = 0.0 ! ! A49 A(22,19,23) 116.2182 -DE/DX = 0.0 ! ! A50 A(15,20,21) 134.7619 -DE/DX = 0.0 ! ! A51 A(15,20,23) 109.0178 -DE/DX = 0.0 ! ! A52 A(21,20,23) 116.2181 -DE/DX = 0.0 ! ! A53 A(19,23,20) 107.9641 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 119.8033 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -123.8316 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 123.8258 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -116.3659 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -0.0008 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -119.8152 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -0.007 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 116.3581 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -32.2075 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) 169.8626 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 68.4345 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -155.9644 -DE/DX = 0.0 ! ! D14 D(10,1,6,14) 46.1057 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) -55.3224 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 88.5194 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) -69.4106 -DE/DX = 0.0 ! ! D18 D(11,1,6,15) -170.8387 -DE/DX = 0.0 ! ! D19 D(2,1,10,16) -92.0156 -DE/DX = 0.0 ! ! D20 D(6,1,10,16) 33.8164 -DE/DX = 0.0 ! ! D21 D(11,1,10,16) 149.9767 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 32.217 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -169.8712 -DE/DX = 0.0 ! ! D24 D(1,2,3,17) -68.436 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -88.5102 -DE/DX = 0.0 ! ! D26 D(8,2,3,7) 69.4016 -DE/DX = 0.0 ! ! D27 D(8,2,3,17) 170.8368 -DE/DX = 0.0 ! ! D28 D(9,2,3,4) 155.9678 -DE/DX = 0.0 ! ! D29 D(9,2,3,7) -46.1203 -DE/DX = 0.0 ! ! D30 D(9,2,3,17) 55.3148 -DE/DX = 0.0 ! ! D31 D(1,2,9,18) 92.0423 -DE/DX = 0.0 ! ! D32 D(3,2,9,18) -33.7869 -DE/DX = 0.0 ! ! D33 D(8,2,9,18) -149.9469 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -33.6822 -DE/DX = 0.0 ! ! D35 D(2,3,4,12) 156.0304 -DE/DX = 0.0 ! ! D36 D(7,3,4,5) 169.228 -DE/DX = 0.0 ! ! D37 D(7,3,4,12) -1.0594 -DE/DX = 0.0 ! ! D38 D(17,3,4,5) 65.8889 -DE/DX = 0.0 ! ! D39 D(17,3,4,12) -104.3985 -DE/DX = 0.0 ! ! D40 D(2,3,17,15) 63.3959 -DE/DX = 0.0 ! ! D41 D(2,3,17,18) -64.2844 -DE/DX = 0.0 ! ! D42 D(2,3,17,19) 174.9514 -DE/DX = 0.0 ! ! D43 D(4,3,17,15) -57.5413 -DE/DX = 0.0 ! ! D44 D(4,3,17,18) 174.7784 -DE/DX = 0.0 ! ! D45 D(4,3,17,19) 54.0142 -DE/DX = 0.0 ! ! D46 D(7,3,17,15) -179.1926 -DE/DX = 0.0 ! ! D47 D(7,3,17,18) 53.1271 -DE/DX = 0.0 ! ! D48 D(7,3,17,19) -67.6371 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) 0.005 -DE/DX = 0.0 ! ! D50 D(3,4,5,13) -170.3247 -DE/DX = 0.0 ! ! D51 D(12,4,5,6) 170.3329 -DE/DX = 0.0 ! ! D52 D(12,4,5,13) 0.0032 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 33.6728 -DE/DX = 0.0 ! ! D54 D(4,5,6,14) -169.2185 -DE/DX = 0.0 ! ! D55 D(4,5,6,15) -65.8803 -DE/DX = 0.0 ! ! D56 D(13,5,6,1) -156.0379 -DE/DX = 0.0 ! ! D57 D(13,5,6,14) 1.0708 -DE/DX = 0.0 ! ! D58 D(13,5,6,15) 104.4089 -DE/DX = 0.0 ! ! D59 D(1,6,15,16) 64.2562 -DE/DX = 0.0 ! ! D60 D(1,6,15,17) -63.4237 -DE/DX = 0.0 ! ! D61 D(1,6,15,20) -174.979 -DE/DX = 0.0 ! ! D62 D(5,6,15,16) -174.8061 -DE/DX = 0.0 ! ! D63 D(5,6,15,17) 57.5141 -DE/DX = 0.0 ! ! D64 D(5,6,15,20) -54.0412 -DE/DX = 0.0 ! ! D65 D(14,6,15,16) -53.1542 -DE/DX = 0.0 ! ! D66 D(14,6,15,17) 179.1659 -DE/DX = 0.0 ! ! D67 D(14,6,15,20) 67.6106 -DE/DX = 0.0 ! ! D68 D(2,9,18,17) -20.1525 -DE/DX = 0.0 ! ! D69 D(1,10,16,15) 20.111 -DE/DX = 0.0 ! ! D70 D(6,15,16,10) -38.7823 -DE/DX = 0.0 ! ! D71 D(17,15,16,10) 72.1054 -DE/DX = 0.0 ! ! D72 D(20,15,16,10) -139.6051 -DE/DX = 0.0 ! ! D73 D(6,15,17,3) 0.0153 -DE/DX = 0.0 ! ! D74 D(6,15,17,18) 101.544 -DE/DX = 0.0 ! ! D75 D(6,15,17,19) -106.7125 -DE/DX = 0.0 ! ! D76 D(16,15,17,3) -101.5289 -DE/DX = 0.0 ! ! D77 D(16,15,17,18) -0.0002 -DE/DX = 0.0 ! ! D78 D(16,15,17,19) 151.7433 -DE/DX = 0.0 ! ! D79 D(20,15,17,3) 106.7339 -DE/DX = 0.0 ! ! D80 D(20,15,17,18) -151.7374 -DE/DX = 0.0 ! ! D81 D(20,15,17,19) 0.0061 -DE/DX = 0.0 ! ! D82 D(6,15,20,21) -68.9073 -DE/DX = 0.0 ! ! D83 D(6,15,20,23) 111.6746 -DE/DX = 0.0 ! ! D84 D(16,15,20,21) 25.4353 -DE/DX = 0.0 ! ! D85 D(16,15,20,23) -153.9828 -DE/DX = 0.0 ! ! D86 D(17,15,20,21) 179.0847 -DE/DX = 0.0 ! ! D87 D(17,15,20,23) -0.3333 -DE/DX = 0.0 ! ! D88 D(3,17,18,9) 38.8033 -DE/DX = 0.0 ! ! D89 D(15,17,18,9) -72.0698 -DE/DX = 0.0 ! ! D90 D(19,17,18,9) 139.634 -DE/DX = 0.0 ! ! D91 D(3,17,19,22) 68.9004 -DE/DX = 0.0 ! ! D92 D(3,17,19,23) -111.6813 -DE/DX = 0.0 ! ! D93 D(15,17,19,22) -179.0952 -DE/DX = 0.0 ! ! D94 D(15,17,19,23) 0.323 -DE/DX = 0.0 ! ! D95 D(18,17,19,22) -25.4382 -DE/DX = 0.0 ! ! D96 D(18,17,19,23) 153.9801 -DE/DX = 0.0 ! ! D97 D(17,19,23,20) -0.5318 -DE/DX = 0.0 ! ! D98 D(22,19,23,20) 179.0078 -DE/DX = 0.0 ! ! D99 D(15,20,23,19) 0.5356 -DE/DX = 0.0 ! ! D100 D(21,20,23,19) -179.0038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401780 0.761625 -0.515590 2 6 0 -2.401822 -0.761340 -0.515894 3 6 0 -1.303477 -1.357318 0.296597 4 6 0 -0.846043 -0.698929 1.435868 5 6 0 -0.845999 0.698294 1.436150 6 6 0 -1.303472 1.357194 0.297234 7 1 0 -1.153438 -2.444324 0.191137 8 1 0 -3.376348 -1.129513 -0.088260 9 1 0 -2.352703 -1.143956 -1.569953 10 1 0 -2.352626 1.144745 -1.569477 11 1 0 -3.376358 1.129659 -0.087919 12 1 0 -0.348989 -1.254896 2.245325 13 1 0 -0.348860 1.253887 2.245812 14 1 0 -1.153230 2.444204 0.192143 15 6 0 0.277247 0.704228 -1.026135 16 1 0 -0.142480 1.348838 -1.802526 17 6 0 0.277371 -0.704274 -1.026199 18 1 0 -0.142223 -1.348973 -1.802605 19 6 0 1.467055 -1.139546 -0.243245 20 6 0 1.466914 1.139686 -0.243284 21 8 0 1.949410 2.219671 0.057740 22 8 0 1.949635 -2.219461 0.057874 23 8 0 2.154866 0.000116 0.218550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522965 0.000000 3 C 2.521078 1.490535 0.000000 4 C 2.891665 2.496742 1.393076 0.000000 5 C 2.496749 2.891642 2.394454 1.397223 0.000000 6 C 1.490525 2.521059 2.714512 2.394446 1.393040 7 H 3.512254 2.211513 1.102368 2.165699 3.394204 8 H 2.169976 1.126110 2.120567 2.985098 3.473812 9 H 2.178378 1.122430 2.151838 3.391612 3.834149 10 H 1.122441 2.178444 3.292911 3.834192 3.391613 11 H 1.126123 2.169968 3.260329 3.473925 2.985227 12 H 3.987851 3.475925 2.172344 1.100628 2.171804 13 H 3.475938 3.987833 3.395456 2.171794 1.100629 14 H 2.211523 3.512237 3.805924 3.394186 2.165674 15 C 2.727845 3.096069 2.915181 3.048293 2.706393 16 H 2.665607 3.348567 3.616284 3.895580 3.377450 17 C 3.096358 2.727956 2.162253 2.706263 3.048331 18 H 3.349124 2.665844 2.399006 3.377222 3.895656 19 C 4.319318 3.896869 2.831025 2.892056 3.398270 20 C 3.896649 4.319182 3.768497 3.398504 2.892212 21 O 4.624658 5.305535 4.840783 4.269897 3.468272 22 O 5.305709 4.624987 3.373873 3.467953 4.269486 23 O 4.677807 4.677887 3.716027 3.313002 3.312883 6 7 8 9 10 6 C 0.000000 7 H 3.805957 0.000000 8 H 3.260235 2.597714 0.000000 9 H 3.292875 2.496123 1.800964 0.000000 10 H 2.151852 4.173635 2.900734 2.288701 0.000000 11 H 2.120606 4.218128 2.259172 2.900624 1.800908 12 H 3.395454 2.506305 3.824427 4.310861 4.932094 13 H 2.172306 4.306483 4.504905 4.932048 4.310849 14 H 1.102365 4.888528 4.218096 4.173561 2.496087 15 C 2.162485 3.666332 4.194159 3.260086 2.721306 16 H 2.399367 4.402818 4.420275 3.339640 2.231751 17 C 2.915508 2.560644 3.796080 2.721448 3.260507 18 H 3.616789 2.489449 3.666975 2.232125 3.340488 19 C 3.768507 2.959412 4.845892 4.043603 4.644011 20 C 2.830991 4.460952 5.350746 4.643764 4.043229 21 O 3.373791 5.603419 6.293016 5.698381 4.723433 22 O 4.840709 3.114062 5.438330 4.724050 5.698737 23 O 3.715905 4.113504 5.653718 4.982552 4.982439 11 12 13 14 15 11 H 0.000000 12 H 4.505008 0.000000 13 H 3.824588 2.508783 0.000000 14 H 2.597838 4.306472 2.506277 0.000000 15 C 3.796060 3.864297 3.376355 2.560856 0.000000 16 H 3.666863 4.817383 4.054707 2.490009 1.092921 17 C 4.194451 3.376149 3.864274 3.666591 1.408502 18 H 4.420791 4.054299 4.817391 4.403334 2.234837 19 C 5.350894 3.082905 3.901471 4.460798 2.329820 20 C 4.845774 3.901884 3.083128 2.959142 1.489224 21 O 5.438120 4.705399 3.316993 3.113656 2.503494 22 O 6.293176 3.316474 4.704710 5.603175 3.538349 23 O 5.653692 3.457190 3.456932 4.113121 2.360184 16 17 18 19 20 16 H 0.000000 17 C 2.234777 0.000000 18 H 2.697811 1.092933 0.000000 19 C 3.348733 1.489237 2.250609 0.000000 20 C 2.250584 2.329841 3.348765 2.279232 0.000000 21 O 2.931713 3.538374 4.535530 3.406992 1.220568 22 O 4.535503 2.503492 2.931723 1.220562 3.406991 23 O 3.343890 2.360202 3.343909 1.408960 1.408967 21 22 23 21 O 0.000000 22 O 4.439132 0.000000 23 O 2.234837 2.234829 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401780 0.761625 -0.515590 2 6 0 -2.401822 -0.761340 -0.515894 3 6 0 -1.303477 -1.357318 0.296597 4 6 0 -0.846043 -0.698929 1.435868 5 6 0 -0.845999 0.698294 1.436150 6 6 0 -1.303472 1.357194 0.297234 7 1 0 -1.153438 -2.444324 0.191137 8 1 0 -3.376348 -1.129513 -0.088260 9 1 0 -2.352703 -1.143956 -1.569953 10 1 0 -2.352626 1.144745 -1.569477 11 1 0 -3.376358 1.129659 -0.087919 12 1 0 -0.348989 -1.254896 2.245325 13 1 0 -0.348860 1.253887 2.245812 14 1 0 -1.153230 2.444204 0.192143 15 6 0 0.277247 0.704228 -1.026135 16 1 0 -0.142480 1.348838 -1.802526 17 6 0 0.277371 -0.704274 -1.026199 18 1 0 -0.142223 -1.348973 -1.802605 19 6 0 1.467055 -1.139546 -0.243245 20 6 0 1.466914 1.139686 -0.243284 21 8 0 1.949410 2.219671 0.057740 22 8 0 1.949635 -2.219461 0.057874 23 8 0 2.154866 0.000116 0.218550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578243 0.8580929 0.6509462 1|1| IMPERIAL COLLEGE-CHWS-150|FTS|RAM1|ZDO|C10H10O3|AO2013|30-Nov-201 5|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.40178,0.761625,-0.51559|C,- 2.401822,-0.76134,-0.515894|C,-1.303477,-1.357318,0.296597|C,-0.846043 ,-0.698929,1.435868|C,-0.845999,0.698294,1.43615|C,-1.303472,1.357194, 0.297234|H,-1.153438,-2.444324,0.191137|H,-3.376348,-1.129513,-0.08826 |H,-2.352703,-1.143956,-1.569953|H,-2.352626,1.144745,-1.569477|H,-3.3 76358,1.129659,-0.087919|H,-0.348989,-1.254896,2.245325|H,-0.34886,1.2 53887,2.245812|H,-1.15323,2.444204,0.192143|C,0.277247,0.704228,-1.026 135|H,-0.14248,1.348838,-1.802526|C,0.277371,-0.704274,-1.026199|H,-0. 142223,-1.348973,-1.802605|C,1.467055,-1.139546,-0.243245|C,1.466914,1 .139686,-0.243284|O,1.94941,2.219671,0.05774|O,1.949635,-2.219461,0.05 7874|O,2.154866,0.000116,0.21855||Version=EM64W-G09RevD.01|State=1-A|H F=-0.0515048|RMSD=7.548e-009|RMSF=7.764e-006|Dipole=-2.3045276,-0.0002 311,-0.7583902|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C10H10O3)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 14:30:53 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\endo_product_final\AM1_berney_endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.40178,0.761625,-0.51559 C,0,-2.401822,-0.76134,-0.515894 C,0,-1.303477,-1.357318,0.296597 C,0,-0.846043,-0.698929,1.435868 C,0,-0.845999,0.698294,1.43615 C,0,-1.303472,1.357194,0.297234 H,0,-1.153438,-2.444324,0.191137 H,0,-3.376348,-1.129513,-0.08826 H,0,-2.352703,-1.143956,-1.569953 H,0,-2.352626,1.144745,-1.569477 H,0,-3.376358,1.129659,-0.087919 H,0,-0.348989,-1.254896,2.245325 H,0,-0.34886,1.253887,2.245812 H,0,-1.15323,2.444204,0.192143 C,0,0.277247,0.704228,-1.026135 H,0,-0.14248,1.348838,-1.802526 C,0,0.277371,-0.704274,-1.026199 H,0,-0.142223,-1.348973,-1.802605 C,0,1.467055,-1.139546,-0.243245 C,0,1.466914,1.139686,-0.243284 O,0,1.94941,2.219671,0.05774 O,0,1.949635,-2.219461,0.057874 O,0,2.154866,0.000116,0.21855 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4905 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1224 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.1261 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1261 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1224 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.1623 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3972 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1006 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.393 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.1625 calculate D2E/DX2 analytically ! ! R17 R(9,18) 2.2321 calculate D2E/DX2 analytically ! ! R18 R(10,16) 2.2318 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4085 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.409 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.2206 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5594 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.9464 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.0787 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 110.0822 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 107.4584 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.4349 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5602 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.0801 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.942 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.4555 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 110.0812 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.4414 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.9194 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 116.2581 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 94.8476 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 119.9718 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 96.7479 calculate D2E/DX2 analytically ! ! A18 A(7,3,17) 98.0349 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.2156 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 120.7314 calculate D2E/DX2 analytically ! ! A21 A(5,4,12) 120.3296 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.2174 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 120.3286 calculate D2E/DX2 analytically ! ! A24 A(6,5,13) 120.7309 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.923 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 116.2599 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 94.833 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 119.9729 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 96.7454 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 98.0352 calculate D2E/DX2 analytically ! ! A31 A(2,9,18) 99.9347 calculate D2E/DX2 analytically ! ! A32 A(1,10,16) 99.9407 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 88.6198 calculate D2E/DX2 analytically ! ! A34 A(6,15,17) 107.5804 calculate D2E/DX2 analytically ! ! A35 A(6,15,20) 100.0175 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.1433 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 120.5148 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 106.9993 calculate D2E/DX2 analytically ! ! A39 A(10,16,15) 104.608 calculate D2E/DX2 analytically ! ! A40 A(3,17,15) 107.5734 calculate D2E/DX2 analytically ! ! A41 A(3,17,18) 88.6105 calculate D2E/DX2 analytically ! ! A42 A(3,17,19) 100.029 calculate D2E/DX2 analytically ! ! A43 A(15,17,18) 126.1484 calculate D2E/DX2 analytically ! ! A44 A(15,17,19) 106.9972 calculate D2E/DX2 analytically ! ! A45 A(18,17,19) 120.515 calculate D2E/DX2 analytically ! ! A46 A(9,18,17) 104.5941 calculate D2E/DX2 analytically ! ! A47 A(17,19,22) 134.7609 calculate D2E/DX2 analytically ! ! A48 A(17,19,23) 109.0187 calculate D2E/DX2 analytically ! ! A49 A(22,19,23) 116.2182 calculate D2E/DX2 analytically ! ! A50 A(15,20,21) 134.7619 calculate D2E/DX2 analytically ! ! A51 A(15,20,23) 109.0178 calculate D2E/DX2 analytically ! ! A52 A(21,20,23) 116.2181 calculate D2E/DX2 analytically ! ! A53 A(19,23,20) 107.9641 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 119.8033 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -123.8316 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 123.8258 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -116.3659 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -0.0008 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -119.8152 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -0.007 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 116.3581 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -32.2075 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) 169.8626 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,15) 68.4345 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,5) -155.9644 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,14) 46.1057 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,15) -55.3224 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,5) 88.5194 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,14) -69.4106 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,15) -170.8387 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,16) -92.0156 calculate D2E/DX2 analytically ! ! D20 D(6,1,10,16) 33.8164 calculate D2E/DX2 analytically ! ! D21 D(11,1,10,16) 149.9767 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 32.217 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -169.8712 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,17) -68.436 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -88.5102 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,7) 69.4016 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,17) 170.8368 calculate D2E/DX2 analytically ! ! D28 D(9,2,3,4) 155.9678 calculate D2E/DX2 analytically ! ! D29 D(9,2,3,7) -46.1203 calculate D2E/DX2 analytically ! ! D30 D(9,2,3,17) 55.3148 calculate D2E/DX2 analytically ! ! D31 D(1,2,9,18) 92.0423 calculate D2E/DX2 analytically ! ! D32 D(3,2,9,18) -33.7869 calculate D2E/DX2 analytically ! ! D33 D(8,2,9,18) -149.9469 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -33.6822 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,12) 156.0304 calculate D2E/DX2 analytically ! ! D36 D(7,3,4,5) 169.228 calculate D2E/DX2 analytically ! ! D37 D(7,3,4,12) -1.0594 calculate D2E/DX2 analytically ! ! D38 D(17,3,4,5) 65.8889 calculate D2E/DX2 analytically ! ! D39 D(17,3,4,12) -104.3985 calculate D2E/DX2 analytically ! ! D40 D(2,3,17,15) 63.3959 calculate D2E/DX2 analytically ! ! D41 D(2,3,17,18) -64.2844 calculate D2E/DX2 analytically ! ! D42 D(2,3,17,19) 174.9514 calculate D2E/DX2 analytically ! ! D43 D(4,3,17,15) -57.5413 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,18) 174.7784 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,19) 54.0142 calculate D2E/DX2 analytically ! ! D46 D(7,3,17,15) -179.1926 calculate D2E/DX2 analytically ! ! D47 D(7,3,17,18) 53.1271 calculate D2E/DX2 analytically ! ! D48 D(7,3,17,19) -67.6371 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) 0.005 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,13) -170.3247 calculate D2E/DX2 analytically ! ! D51 D(12,4,5,6) 170.3329 calculate D2E/DX2 analytically ! ! D52 D(12,4,5,13) 0.0032 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 33.6728 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,14) -169.2185 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,15) -65.8803 calculate D2E/DX2 analytically ! ! D56 D(13,5,6,1) -156.0379 calculate D2E/DX2 analytically ! ! D57 D(13,5,6,14) 1.0708 calculate D2E/DX2 analytically ! ! D58 D(13,5,6,15) 104.4089 calculate D2E/DX2 analytically ! ! D59 D(1,6,15,16) 64.2562 calculate D2E/DX2 analytically ! ! D60 D(1,6,15,17) -63.4237 calculate D2E/DX2 analytically ! ! D61 D(1,6,15,20) -174.979 calculate D2E/DX2 analytically ! ! D62 D(5,6,15,16) -174.8061 calculate D2E/DX2 analytically ! ! D63 D(5,6,15,17) 57.5141 calculate D2E/DX2 analytically ! ! D64 D(5,6,15,20) -54.0412 calculate D2E/DX2 analytically ! ! D65 D(14,6,15,16) -53.1542 calculate D2E/DX2 analytically ! ! D66 D(14,6,15,17) 179.1659 calculate D2E/DX2 analytically ! ! D67 D(14,6,15,20) 67.6106 calculate D2E/DX2 analytically ! ! D68 D(2,9,18,17) -20.1525 calculate D2E/DX2 analytically ! ! D69 D(1,10,16,15) 20.111 calculate D2E/DX2 analytically ! ! D70 D(6,15,16,10) -38.7823 calculate D2E/DX2 analytically ! ! D71 D(17,15,16,10) 72.1054 calculate D2E/DX2 analytically ! ! D72 D(20,15,16,10) -139.6051 calculate D2E/DX2 analytically ! ! D73 D(6,15,17,3) 0.0153 calculate D2E/DX2 analytically ! ! D74 D(6,15,17,18) 101.544 calculate D2E/DX2 analytically ! ! D75 D(6,15,17,19) -106.7125 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,3) -101.5289 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,18) -0.0002 calculate D2E/DX2 analytically ! ! D78 D(16,15,17,19) 151.7433 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,3) 106.7339 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,18) -151.7374 calculate D2E/DX2 analytically ! ! D81 D(20,15,17,19) 0.0061 calculate D2E/DX2 analytically ! ! D82 D(6,15,20,21) -68.9073 calculate D2E/DX2 analytically ! ! D83 D(6,15,20,23) 111.6746 calculate D2E/DX2 analytically ! ! D84 D(16,15,20,21) 25.4353 calculate D2E/DX2 analytically ! ! D85 D(16,15,20,23) -153.9828 calculate D2E/DX2 analytically ! ! D86 D(17,15,20,21) 179.0847 calculate D2E/DX2 analytically ! ! D87 D(17,15,20,23) -0.3333 calculate D2E/DX2 analytically ! ! D88 D(3,17,18,9) 38.8033 calculate D2E/DX2 analytically ! ! D89 D(15,17,18,9) -72.0698 calculate D2E/DX2 analytically ! ! D90 D(19,17,18,9) 139.634 calculate D2E/DX2 analytically ! ! D91 D(3,17,19,22) 68.9004 calculate D2E/DX2 analytically ! ! D92 D(3,17,19,23) -111.6813 calculate D2E/DX2 analytically ! ! D93 D(15,17,19,22) -179.0952 calculate D2E/DX2 analytically ! ! D94 D(15,17,19,23) 0.323 calculate D2E/DX2 analytically ! ! D95 D(18,17,19,22) -25.4382 calculate D2E/DX2 analytically ! ! D96 D(18,17,19,23) 153.9801 calculate D2E/DX2 analytically ! ! D97 D(17,19,23,20) -0.5318 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,20) 179.0078 calculate D2E/DX2 analytically ! ! D99 D(15,20,23,19) 0.5356 calculate D2E/DX2 analytically ! ! D100 D(21,20,23,19) -179.0038 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401780 0.761625 -0.515590 2 6 0 -2.401822 -0.761340 -0.515894 3 6 0 -1.303477 -1.357318 0.296597 4 6 0 -0.846043 -0.698929 1.435868 5 6 0 -0.845999 0.698294 1.436150 6 6 0 -1.303472 1.357194 0.297234 7 1 0 -1.153438 -2.444324 0.191137 8 1 0 -3.376348 -1.129513 -0.088260 9 1 0 -2.352703 -1.143956 -1.569953 10 1 0 -2.352626 1.144745 -1.569477 11 1 0 -3.376358 1.129659 -0.087919 12 1 0 -0.348989 -1.254896 2.245325 13 1 0 -0.348860 1.253887 2.245812 14 1 0 -1.153230 2.444204 0.192143 15 6 0 0.277247 0.704228 -1.026135 16 1 0 -0.142480 1.348838 -1.802526 17 6 0 0.277371 -0.704274 -1.026199 18 1 0 -0.142223 -1.348973 -1.802605 19 6 0 1.467055 -1.139546 -0.243245 20 6 0 1.466914 1.139686 -0.243284 21 8 0 1.949410 2.219671 0.057740 22 8 0 1.949635 -2.219461 0.057874 23 8 0 2.154866 0.000116 0.218550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522965 0.000000 3 C 2.521078 1.490535 0.000000 4 C 2.891665 2.496742 1.393076 0.000000 5 C 2.496749 2.891642 2.394454 1.397223 0.000000 6 C 1.490525 2.521059 2.714512 2.394446 1.393040 7 H 3.512254 2.211513 1.102368 2.165699 3.394204 8 H 2.169976 1.126110 2.120567 2.985098 3.473812 9 H 2.178378 1.122430 2.151838 3.391612 3.834149 10 H 1.122441 2.178444 3.292911 3.834192 3.391613 11 H 1.126123 2.169968 3.260329 3.473925 2.985227 12 H 3.987851 3.475925 2.172344 1.100628 2.171804 13 H 3.475938 3.987833 3.395456 2.171794 1.100629 14 H 2.211523 3.512237 3.805924 3.394186 2.165674 15 C 2.727845 3.096069 2.915181 3.048293 2.706393 16 H 2.665607 3.348567 3.616284 3.895580 3.377450 17 C 3.096358 2.727956 2.162253 2.706263 3.048331 18 H 3.349124 2.665844 2.399006 3.377222 3.895656 19 C 4.319318 3.896869 2.831025 2.892056 3.398270 20 C 3.896649 4.319182 3.768497 3.398504 2.892212 21 O 4.624658 5.305535 4.840783 4.269897 3.468272 22 O 5.305709 4.624987 3.373873 3.467953 4.269486 23 O 4.677807 4.677887 3.716027 3.313002 3.312883 6 7 8 9 10 6 C 0.000000 7 H 3.805957 0.000000 8 H 3.260235 2.597714 0.000000 9 H 3.292875 2.496123 1.800964 0.000000 10 H 2.151852 4.173635 2.900734 2.288701 0.000000 11 H 2.120606 4.218128 2.259172 2.900624 1.800908 12 H 3.395454 2.506305 3.824427 4.310861 4.932094 13 H 2.172306 4.306483 4.504905 4.932048 4.310849 14 H 1.102365 4.888528 4.218096 4.173561 2.496087 15 C 2.162485 3.666332 4.194159 3.260086 2.721306 16 H 2.399367 4.402818 4.420275 3.339640 2.231751 17 C 2.915508 2.560644 3.796080 2.721448 3.260507 18 H 3.616789 2.489449 3.666975 2.232125 3.340488 19 C 3.768507 2.959412 4.845892 4.043603 4.644011 20 C 2.830991 4.460952 5.350746 4.643764 4.043229 21 O 3.373791 5.603419 6.293016 5.698381 4.723433 22 O 4.840709 3.114062 5.438330 4.724050 5.698737 23 O 3.715905 4.113504 5.653718 4.982552 4.982439 11 12 13 14 15 11 H 0.000000 12 H 4.505008 0.000000 13 H 3.824588 2.508783 0.000000 14 H 2.597838 4.306472 2.506277 0.000000 15 C 3.796060 3.864297 3.376355 2.560856 0.000000 16 H 3.666863 4.817383 4.054707 2.490009 1.092921 17 C 4.194451 3.376149 3.864274 3.666591 1.408502 18 H 4.420791 4.054299 4.817391 4.403334 2.234837 19 C 5.350894 3.082905 3.901471 4.460798 2.329820 20 C 4.845774 3.901884 3.083128 2.959142 1.489224 21 O 5.438120 4.705399 3.316993 3.113656 2.503494 22 O 6.293176 3.316474 4.704710 5.603175 3.538349 23 O 5.653692 3.457190 3.456932 4.113121 2.360184 16 17 18 19 20 16 H 0.000000 17 C 2.234777 0.000000 18 H 2.697811 1.092933 0.000000 19 C 3.348733 1.489237 2.250609 0.000000 20 C 2.250584 2.329841 3.348765 2.279232 0.000000 21 O 2.931713 3.538374 4.535530 3.406992 1.220568 22 O 4.535503 2.503492 2.931723 1.220562 3.406991 23 O 3.343890 2.360202 3.343909 1.408960 1.408967 21 22 23 21 O 0.000000 22 O 4.439132 0.000000 23 O 2.234837 2.234829 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401780 0.761625 -0.515590 2 6 0 -2.401822 -0.761340 -0.515894 3 6 0 -1.303477 -1.357318 0.296597 4 6 0 -0.846043 -0.698929 1.435868 5 6 0 -0.845999 0.698294 1.436150 6 6 0 -1.303472 1.357194 0.297234 7 1 0 -1.153438 -2.444324 0.191137 8 1 0 -3.376348 -1.129513 -0.088260 9 1 0 -2.352703 -1.143956 -1.569953 10 1 0 -2.352626 1.144745 -1.569477 11 1 0 -3.376358 1.129659 -0.087919 12 1 0 -0.348989 -1.254896 2.245325 13 1 0 -0.348860 1.253887 2.245812 14 1 0 -1.153230 2.444204 0.192143 15 6 0 0.277247 0.704228 -1.026135 16 1 0 -0.142480 1.348838 -1.802526 17 6 0 0.277371 -0.704274 -1.026199 18 1 0 -0.142223 -1.348973 -1.802605 19 6 0 1.467055 -1.139546 -0.243245 20 6 0 1.466914 1.139686 -0.243284 21 8 0 1.949410 2.219671 0.057740 22 8 0 1.949635 -2.219461 0.057874 23 8 0 2.154866 0.000116 0.218550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578243 0.8580929 0.6509462 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6226710767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\endo_product_final\AM1_berney_endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047892816E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44115 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54052 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10661 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140041 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140037 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150345 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150377 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083392 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861280 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900612 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909901 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909897 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900620 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847283 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861269 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206953 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826737 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206860 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826727 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678882 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678872 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265270 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265261 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258662 Mulliken charges: 1 1 C -0.140041 2 C -0.140037 3 C -0.083437 4 C -0.150345 5 C -0.150377 6 C -0.083392 7 H 0.138720 8 H 0.099388 9 H 0.090099 10 H 0.090103 11 H 0.099380 12 H 0.152717 13 H 0.152715 14 H 0.138731 15 C -0.206953 16 H 0.173263 17 C -0.206860 18 H 0.173273 19 C 0.321118 20 C 0.321128 21 O -0.265270 22 O -0.265261 23 O -0.258662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049442 2 C 0.049450 3 C 0.055283 4 C 0.002372 5 C 0.002338 6 C 0.055339 15 C -0.033690 17 C -0.033587 19 C 0.321118 20 C 0.321128 21 O -0.265270 22 O -0.265261 23 O -0.258662 APT charges: 1 1 C -0.041916 2 C -0.041910 3 C -0.066570 4 C -0.188948 5 C -0.189082 6 C -0.066374 7 H 0.098176 8 H 0.050511 9 H 0.036079 10 H 0.036087 11 H 0.050508 12 H 0.147451 13 H 0.147445 14 H 0.098170 15 C -0.150851 16 H 0.116792 17 C -0.150599 18 H 0.116791 19 C 1.114985 20 C 1.115070 21 O -0.711052 22 O -0.711016 23 O -0.809749 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044679 2 C 0.044680 3 C 0.031605 4 C -0.041497 5 C -0.041637 6 C 0.031796 15 C -0.034058 17 C -0.033807 19 C 1.114985 20 C 1.115070 21 O -0.711052 22 O -0.711016 23 O -0.809749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8575 Y= -0.0006 Z= -1.9276 Tot= 6.1666 N-N= 4.686226710767D+02 E-N=-8.394487118850D+02 KE=-4.711707690782D+01 Exact polarizability: 98.594 0.000 121.594 -0.849 -0.001 82.625 Approx polarizability: 66.329 0.000 116.028 -0.814 -0.001 72.222 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4184 -1.8882 -1.3814 -0.4125 -0.0104 0.5665 Low frequencies --- 1.5186 62.4280 111.7440 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5147744 23.5758686 8.9852749 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 -- -806.4184 62.4280 111.7440 Red. masses -- 6.7015 4.3329 6.8015 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5449 1.5332 3.4389 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 2 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 5 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 6 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 7 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 8 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 9 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 10 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 11 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 12 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 13 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 14 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 15 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 16 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 17 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 18 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 19 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 20 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 21 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 22 8 -0.01 0.00 0.00 -0.03 -0.06 -0.19 -0.21 -0.01 0.15 23 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 4 5 6 A A A Frequencies -- 113.5948 166.3775 188.0415 Red. masses -- 7.1828 15.5190 2.2254 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2328 0.9920 0.4172 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 2 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 3 6 -0.11 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.02 4 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 5 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 6 6 0.11 0.07 -0.06 0.02 0.00 0.00 -0.09 0.05 0.03 7 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 8 1 -0.07 0.16 -0.11 0.01 0.00 0.04 0.11 -0.24 -0.37 9 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 10 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 11 1 0.07 0.16 0.12 0.01 0.00 0.04 -0.11 -0.24 0.37 12 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 13 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 14 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 15 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 16 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 17 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 18 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 19 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 20 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 21 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 22 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 23 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 7 8 9 A A A Frequencies -- 221.7824 241.4528 340.3457 Red. masses -- 4.0733 3.2213 3.0428 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6968 0.6171 0.4192 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 2 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 4 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 5 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 6 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 7 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 8 1 0.15 0.01 -0.21 -0.09 -0.13 -0.35 0.03 0.00 0.33 9 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 10 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 11 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.34 12 1 -0.24 0.00 0.26 -0.23 0.00 0.17 -0.31 0.00 0.14 13 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 14 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 15 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 16 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 17 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 18 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 19 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 20 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 21 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 22 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 23 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 10 11 12 A A A Frequencies -- 392.2852 447.5379 492.3609 Red. masses -- 10.8457 7.7067 2.1132 Frc consts -- 0.9834 0.9095 0.3018 IR Inten -- 18.4977 0.2212 0.3119 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 0.01 0.01 2 6 0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 0.01 -0.01 3 6 -0.03 -0.01 0.06 0.06 0.00 -0.07 -0.09 -0.03 0.06 4 6 0.04 0.00 0.03 -0.03 -0.02 0.00 0.17 0.01 -0.08 5 6 0.04 0.00 0.03 0.03 -0.02 0.00 -0.17 0.01 0.08 6 6 -0.03 0.01 0.06 -0.06 0.00 0.07 0.09 -0.03 -0.06 7 1 -0.10 -0.02 0.12 0.02 -0.02 -0.02 -0.13 -0.03 0.06 8 1 -0.01 0.00 -0.18 0.02 -0.08 -0.01 -0.09 0.01 -0.19 9 1 0.17 0.01 -0.05 -0.03 -0.01 -0.04 0.14 0.04 -0.02 10 1 0.17 -0.01 -0.05 0.03 -0.01 0.04 -0.14 0.04 0.02 11 1 -0.01 0.00 -0.18 -0.02 -0.08 0.01 0.09 0.01 0.19 12 1 0.07 0.00 0.01 -0.10 -0.06 0.02 0.53 0.06 -0.26 13 1 0.07 0.00 0.01 0.10 -0.06 -0.02 -0.53 0.06 0.26 14 1 -0.10 0.02 0.12 -0.02 -0.02 0.02 0.13 -0.03 -0.06 15 6 -0.17 0.02 -0.10 0.20 -0.02 -0.32 0.00 -0.01 -0.02 16 1 -0.20 -0.01 -0.11 0.09 -0.18 -0.37 0.03 -0.05 -0.07 17 6 -0.17 -0.02 -0.10 -0.20 -0.02 0.32 0.00 -0.01 0.02 18 1 -0.20 0.01 -0.11 -0.08 -0.18 0.37 -0.03 -0.05 0.07 19 6 -0.14 -0.01 -0.11 -0.13 0.08 0.29 0.00 0.01 0.02 20 6 -0.14 0.01 -0.11 0.13 0.08 -0.29 0.00 0.01 -0.02 21 8 0.32 -0.28 0.22 0.03 -0.01 0.16 0.01 0.00 0.02 22 8 0.32 0.28 0.22 -0.03 -0.01 -0.16 -0.01 0.00 -0.02 23 8 -0.25 0.00 -0.15 0.00 0.07 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 549.6568 583.1991 600.5848 Red. masses -- 6.4140 5.5390 5.4333 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8678 0.8279 0.7995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 2 6 0.06 0.09 0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 3 6 0.04 -0.02 0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 4 6 0.01 -0.06 0.06 0.10 -0.18 0.17 0.11 0.02 0.19 5 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 6 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 7 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 8 1 0.08 0.10 0.12 0.19 0.14 0.08 -0.16 -0.13 -0.28 9 1 0.05 0.05 0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 10 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 11 1 -0.08 0.10 -0.12 -0.19 0.14 -0.08 -0.16 0.13 -0.28 12 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 0.15 -0.19 0.01 13 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 0.15 0.19 0.01 14 1 0.03 -0.02 0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 15 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 16 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 17 6 0.19 -0.13 0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 18 1 0.32 -0.33 0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 19 6 0.23 0.13 0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 20 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 21 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 22 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 23 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 16 17 18 A A A Frequencies -- 677.8588 698.3444 732.3313 Red. masses -- 7.2723 12.1322 5.9018 Frc consts -- 1.9688 3.4860 1.8649 IR Inten -- 6.6275 1.4004 5.9381 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 2 6 0.02 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 3 6 -0.03 -0.11 0.02 0.00 0.02 0.00 -0.03 0.01 0.02 4 6 -0.01 0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 5 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 6 6 -0.03 0.11 0.02 0.00 -0.02 0.00 0.03 0.01 -0.02 7 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 0.15 0.05 -0.12 8 1 -0.02 0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 0.01 9 1 0.03 0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 0.03 10 1 0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.03 11 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.02 0.02 -0.01 12 1 -0.02 0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 13 1 -0.02 -0.06 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 14 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 -0.15 0.05 0.12 15 6 -0.05 0.03 0.11 0.11 0.03 0.04 -0.22 0.17 0.11 16 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 -0.41 0.19 0.20 17 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 0.22 0.17 -0.11 18 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 0.41 0.19 -0.20 19 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 -0.09 -0.05 0.31 20 6 0.26 0.04 -0.36 -0.06 0.39 0.06 0.09 -0.05 -0.31 21 8 -0.05 0.06 0.09 0.13 0.37 0.06 -0.09 -0.10 0.03 22 8 -0.05 -0.06 0.09 0.13 -0.37 0.06 0.09 -0.10 -0.03 23 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 773.3487 800.3315 801.8314 Red. masses -- 6.3596 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2934 0.9027 62.5970 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 2 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 5 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 6 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 7 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 8 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 9 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 10 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 11 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 12 1 0.04 -0.03 -0.01 -0.12 0.02 0.06 0.40 0.06 -0.22 13 1 -0.04 -0.03 0.01 -0.12 -0.02 0.06 0.40 -0.06 -0.22 14 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 15 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 16 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 17 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 18 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 19 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6944 895.8452 974.0103 Red. masses -- 1.5252 1.1396 1.5960 Frc consts -- 0.6954 0.5388 0.8921 IR Inten -- 1.6606 15.7346 0.1937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 2 6 0.07 0.02 -0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 3 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 4 6 0.01 0.05 -0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 5 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 6 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 7 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 8 1 0.15 0.02 0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 9 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 10 1 0.12 0.02 0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 11 1 -0.15 0.02 -0.20 0.01 -0.11 0.09 0.12 -0.03 0.14 12 1 -0.17 0.01 0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 13 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 14 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 15 6 -0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 16 1 0.01 0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 17 6 0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 18 1 -0.02 0.06 0.01 0.35 0.09 -0.31 0.30 0.15 -0.31 19 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 980.7693 982.8961 995.1597 Red. masses -- 1.3121 1.4260 1.8997 Frc consts -- 0.7436 0.8117 1.1084 IR Inten -- 1.7863 6.1665 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 0.08 2 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 3 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 5 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 6 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 7 1 0.38 0.05 -0.23 -0.19 -0.03 0.14 -0.26 0.06 0.14 8 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 9 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 10 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 11 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 12 1 -0.19 -0.01 0.15 0.49 0.03 -0.26 0.10 -0.08 0.02 13 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 14 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 15 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 16 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 17 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 18 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.34 -0.15 0.31 19 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 20 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 21 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7380 1060.4001 1071.3656 Red. masses -- 2.1778 1.6520 1.9839 Frc consts -- 1.4383 1.0945 1.3417 IR Inten -- 1.7681 2.3215 7.1338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 -0.03 0.00 0.04 2 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 0.03 0.00 -0.04 3 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 -0.04 0.01 0.02 4 6 0.01 0.02 0.02 0.05 0.00 0.04 0.02 0.00 0.00 5 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 6 6 0.07 0.07 0.02 0.04 -0.04 -0.04 0.04 0.01 -0.02 7 1 0.25 -0.09 0.45 0.21 0.01 -0.08 0.04 0.03 -0.04 8 1 -0.08 -0.17 -0.08 0.11 0.08 0.20 0.09 0.00 0.15 9 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 -0.11 -0.04 -0.02 10 1 -0.08 0.18 -0.04 0.40 0.13 0.16 0.11 -0.04 0.02 11 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 -0.09 0.00 -0.15 12 1 0.09 0.16 0.08 0.03 0.20 0.17 -0.03 -0.02 0.02 13 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 0.03 -0.02 -0.02 14 1 0.25 0.09 0.45 -0.22 0.01 0.08 -0.04 0.03 0.04 15 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 -0.06 0.03 -0.09 16 1 -0.05 0.20 0.11 -0.06 0.19 0.22 -0.56 -0.30 -0.08 17 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 0.06 0.03 0.09 18 1 -0.05 -0.19 0.11 0.06 0.19 -0.22 0.56 -0.30 0.08 19 6 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.03 0.03 -0.05 20 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.03 0.03 0.05 21 8 0.01 0.03 0.01 0.00 -0.02 0.00 0.01 0.06 0.00 22 8 0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 0.06 0.00 23 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 -0.16 0.00 31 32 33 A A A Frequencies -- 1094.0560 1099.5352 1099.6992 Red. masses -- 1.5990 2.3317 1.7800 Frc consts -- 1.1277 1.6609 1.2683 IR Inten -- 5.1858 7.7827 13.9612 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 -0.01 0.02 -0.01 -0.10 -0.01 -0.02 2 6 0.03 0.03 0.02 -0.01 -0.02 0.00 0.10 -0.01 0.02 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 7 1 0.03 0.03 -0.16 0.03 0.00 0.05 0.05 0.11 -0.16 8 1 -0.05 0.19 -0.01 0.01 -0.03 0.04 0.23 -0.18 0.22 9 1 0.06 -0.05 0.05 0.01 -0.04 0.01 0.08 -0.25 0.10 10 1 0.06 0.05 0.05 0.01 0.03 0.00 -0.08 -0.25 -0.10 11 1 -0.05 -0.19 -0.01 0.01 0.03 0.03 -0.23 -0.18 -0.22 12 1 -0.02 -0.03 -0.01 -0.01 0.01 0.00 -0.14 -0.34 -0.19 13 1 -0.02 0.03 -0.01 0.00 -0.02 0.01 0.14 -0.34 0.19 14 1 0.03 -0.03 -0.16 0.03 0.00 0.06 -0.05 0.11 0.16 15 6 -0.11 0.03 -0.06 0.12 0.01 0.10 0.04 -0.02 -0.01 16 1 0.27 0.55 0.16 0.43 0.43 0.28 -0.02 0.12 0.14 17 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 -0.04 -0.02 0.01 18 1 0.27 -0.55 0.16 0.43 -0.42 0.28 0.01 0.13 -0.14 19 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 20 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 21 8 0.02 0.05 0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 22 8 0.02 -0.05 0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 23 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 34 35 36 A A A Frequencies -- 1165.4648 1170.7373 1182.0111 Red. masses -- 1.2127 1.1503 1.2222 Frc consts -- 0.9705 0.9289 1.0061 IR Inten -- 1.6771 1.5635 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 2 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 3 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 4 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 5 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 6 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 7 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 8 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 9 1 0.26 -0.35 0.18 0.05 -0.41 0.09 0.00 -0.11 0.03 10 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 11 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 12 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 13 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 14 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 15 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 17 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5384 1204.0996 1208.9148 Red. masses -- 1.4139 1.1499 3.0651 Frc consts -- 1.2027 0.9823 2.6393 IR Inten -- 1.1225 33.2207 233.9047 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.00 2 6 0.02 0.04 0.00 -0.02 0.01 0.01 0.02 -0.01 0.00 3 6 -0.03 0.08 0.02 0.01 0.01 0.02 -0.02 0.00 0.00 4 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 0.01 0.00 5 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 0.02 0.00 0.00 7 1 0.14 0.09 0.15 0.33 0.01 0.46 -0.19 0.00 -0.31 8 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 0.03 -0.04 0.01 9 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 0.02 -0.13 0.04 10 1 0.02 -0.08 -0.01 0.06 0.21 0.06 -0.02 -0.13 -0.04 11 1 0.13 0.11 0.13 0.01 -0.01 0.00 -0.03 -0.04 -0.01 12 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 0.02 0.14 0.08 13 1 0.04 -0.56 0.24 0.06 -0.30 0.15 -0.02 0.14 -0.08 14 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 0.19 0.00 0.31 15 6 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.05 0.02 16 1 0.07 -0.01 -0.04 0.04 0.08 0.06 0.33 0.33 0.16 17 6 -0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.05 -0.02 18 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 -0.33 0.33 -0.16 19 6 0.00 0.00 0.00 0.03 0.03 0.02 0.12 0.14 0.10 20 6 0.00 0.00 0.00 -0.03 0.03 -0.02 -0.12 0.14 -0.10 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 40 41 42 A A A Frequencies -- 1240.4227 1306.5503 1335.6746 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8633 1.3891 IR Inten -- 2.6928 10.9644 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 2 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 3 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 5 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 6 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 0.06 7 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 8 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 9 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 10 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 11 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 12 1 0.02 0.04 0.03 -0.01 -0.08 -0.05 0.07 0.39 0.22 13 1 0.02 -0.04 0.03 0.01 -0.08 0.05 -0.07 0.39 -0.22 14 1 0.17 0.01 0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 15 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 16 1 -0.03 0.00 0.02 0.23 0.56 0.17 0.03 0.04 0.01 17 6 0.02 -0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 18 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 19 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4360 1391.4778 1403.8568 Red. masses -- 1.1160 7.8988 1.4329 Frc consts -- 1.2731 9.0108 1.6638 IR Inten -- 3.2601 206.9940 10.5532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 0.03 0.00 0.01 -0.08 -0.08 -0.05 2 6 0.03 0.05 0.02 0.02 -0.01 0.01 -0.08 0.08 -0.05 3 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 5 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 6 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 7 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 8 1 -0.07 -0.25 -0.41 -0.01 -0.04 -0.08 0.11 0.17 0.41 9 1 -0.44 -0.24 0.09 -0.09 -0.02 0.00 0.48 0.12 -0.03 10 1 0.43 -0.24 -0.08 -0.22 0.09 0.03 0.48 -0.12 -0.03 11 1 0.07 -0.25 0.41 -0.03 0.12 -0.20 0.11 -0.17 0.42 12 1 -0.01 -0.04 -0.03 0.00 0.02 -0.01 0.01 -0.04 0.00 13 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 14 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 15 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 16 1 -0.04 -0.02 0.00 -0.22 -0.24 -0.18 -0.04 -0.02 0.00 17 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 18 1 0.03 -0.01 -0.01 -0.23 0.24 -0.18 -0.04 0.02 0.00 19 6 0.01 0.00 0.00 0.34 0.22 0.23 0.02 0.01 0.01 20 6 0.01 -0.01 0.01 0.34 -0.22 0.23 0.02 -0.01 0.01 21 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 -0.27 0.00 -0.18 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1408.2432 1441.4052 1480.0285 Red. masses -- 2.1027 2.3166 5.6591 Frc consts -- 2.4569 2.8358 7.3036 IR Inten -- 1.5186 3.1196 98.2041 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 2 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 3 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 4 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 5 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 6 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 7 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 8 1 -0.05 0.34 0.24 0.17 -0.30 0.19 0.13 -0.16 0.09 9 1 0.21 0.37 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 10 1 0.21 -0.38 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 11 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 12 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 13 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 14 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 16 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 18 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 19 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 20 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9742 1672.5096 1695.3657 Red. masses -- 4.5393 9.5413 8.4344 Frc consts -- 6.3838 15.7251 14.2833 IR Inten -- 2.8006 13.5591 18.2356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 2 6 -0.06 0.03 -0.06 0.03 0.01 0.01 -0.07 0.01 -0.06 3 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.13 0.34 4 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 5 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 6 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.14 -0.34 7 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 8 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 9 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 10 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 11 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 12 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 13 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 14 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.15 0.08 15 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 -0.01 0.00 16 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 17 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 0.00 0.00 18 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3652 2175.7930 2985.5410 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1672 35.9185 5.7042 IR Inten -- 616.7963 199.8374 0.5080 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 -0.04 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 0.20 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 -0.20 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 19 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 20 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 21 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 22 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0605 3078.3609 3079.2546 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8567 5.8769 IR Inten -- 11.2914 6.3363 2.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 2 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.51 0.20 -0.21 0.33 0.11 -0.16 0.37 0.13 -0.18 9 1 0.00 -0.14 -0.36 -0.04 0.19 0.53 -0.04 0.19 0.55 10 1 0.00 0.14 -0.36 -0.04 -0.20 0.57 0.04 0.18 -0.51 11 1 0.51 -0.20 -0.21 0.35 -0.12 -0.17 -0.35 0.12 0.17 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4601 3165.4283 3179.5350 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.7199 10.4910 45.9935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.06 -0.01 0.01 -0.05 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.04 5 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.04 6 6 -0.01 -0.05 0.01 0.01 0.05 -0.01 0.00 0.01 0.00 7 1 -0.10 0.68 0.07 -0.09 0.66 0.07 0.02 -0.16 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 -0.08 0.12 0.08 -0.10 0.14 0.31 -0.35 0.51 13 1 -0.07 -0.08 -0.12 0.08 0.10 0.14 -0.31 -0.35 -0.51 14 1 0.09 0.67 -0.07 -0.10 -0.68 0.07 -0.02 -0.16 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.9053 3220.1891 3226.9999 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5157 6.6019 6.6719 IR Inten -- 73.8876 52.8061 86.2418 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 13 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 14 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 0.01 -0.02 0.02 0.27 -0.41 0.49 0.27 -0.42 0.50 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 0.01 0.02 0.02 -0.28 -0.42 -0.50 0.27 0.41 0.49 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.811902103.200172772.48890 X 0.99984 -0.00001 0.01763 Y 0.00001 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25782 0.85809 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.0 (Joules/Mol) 116.08867 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.77 163.44 239.38 270.55 (Kelvin) 319.10 347.40 489.68 564.41 643.91 708.40 790.83 839.09 864.11 975.29 1004.76 1053.66 1112.67 1151.50 1153.66 1265.68 1288.92 1401.38 1411.11 1414.17 1431.81 1523.29 1525.68 1541.45 1574.10 1581.98 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.36 1784.69 1879.83 1921.74 2001.96 2002.02 2019.83 2026.15 2073.86 2129.43 2222.87 2406.37 2439.25 3020.51 3130.48 4295.52 4327.92 4429.07 4430.36 4552.95 4554.34 4574.64 4589.56 4633.13 4642.93 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340039D-68 -68.468471 -157.654481 Total V=0 0.421713D+17 16.625017 38.280516 Vib (Bot) 0.351637D-82 -82.453906 -189.857135 Vib (Bot) 1 0.330691D+01 0.519422 1.196013 Vib (Bot) 2 0.183218D+01 0.262969 0.605507 Vib (Bot) 3 0.180160D+01 0.255660 0.588678 Vib (Bot) 4 0.121268D+01 0.083745 0.192829 Vib (Bot) 5 0.106510D+01 0.027389 0.063065 Vib (Bot) 6 0.891214D+00 -0.050018 -0.115171 Vib (Bot) 7 0.811549D+00 -0.090685 -0.208811 Vib (Bot) 8 0.545459D+00 -0.263238 -0.606128 Vib (Bot) 9 0.456905D+00 -0.340174 -0.783280 Vib (Bot) 10 0.383944D+00 -0.415732 -0.957259 Vib (Bot) 11 0.336063D+00 -0.473580 -1.090458 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253149 Vib (Bot) 13 0.260449D+00 -0.584277 -1.345348 Vib (Bot) 14 0.248474D+00 -0.604718 -1.392415 Vib (V=0) 0.436096D+03 2.639582 6.077863 Vib (V=0) 1 0.384449D+01 0.584839 1.346641 Vib (V=0) 2 0.239918D+01 0.380063 0.875128 Vib (V=0) 3 0.236970D+01 0.374693 0.862764 Vib (V=0) 4 0.181171D+01 0.258089 0.594271 Vib (V=0) 5 0.167662D+01 0.224434 0.516778 Vib (V=0) 6 0.152189D+01 0.182384 0.419954 Vib (V=0) 7 0.145321D+01 0.162329 0.373776 Vib (V=0) 8 0.123995D+01 0.093404 0.215071 Vib (V=0) 9 0.117732D+01 0.070894 0.163241 Vib (V=0) 10 0.113041D+01 0.053235 0.122578 Vib (V=0) 11 0.110244D+01 0.042356 0.097529 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015119 13.850324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007680 0.000007568 -0.000001743 2 6 0.000013584 0.000001765 -0.000009449 3 6 0.000004272 0.000001963 0.000023693 4 6 -0.000009889 -0.000021586 -0.000007455 5 6 -0.000006316 0.000010208 0.000015339 6 6 0.000010100 0.000000569 -0.000019293 7 1 -0.000003763 0.000000650 0.000001652 8 1 -0.000002660 0.000000823 -0.000000653 9 1 -0.000002924 -0.000003453 -0.000000449 10 1 0.000001787 -0.000005334 0.000004458 11 1 0.000004830 -0.000002116 0.000003367 12 1 0.000003619 -0.000000708 -0.000000729 13 1 0.000003460 0.000000930 0.000001661 14 1 -0.000005664 0.000000889 0.000000852 15 6 0.000005334 -0.000010885 -0.000005651 16 1 0.000003712 0.000008650 -0.000000423 17 6 -0.000015303 0.000015491 0.000011673 18 1 0.000013398 0.000001452 -0.000005308 19 6 -0.000005122 0.000006846 -0.000006486 20 6 -0.000006321 -0.000003511 -0.000002566 21 8 -0.000000419 0.000001503 0.000001760 22 8 0.000004706 -0.000011817 0.000003344 23 8 -0.000002743 0.000000104 -0.000007594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023693 RMS 0.000007763 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013227 RMS 0.000002924 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 --- -0.06200 0.00091 0.00264 0.00657 0.00732 Eigenvalues --- 0.00816 0.00982 0.01138 0.01259 0.01490 Eigenvalues --- 0.01608 0.01775 0.02125 0.02238 0.02266 Eigenvalues --- 0.02537 0.02647 0.03223 0.03340 0.03473 Eigenvalues --- 0.03498 0.03684 0.03719 0.03777 0.04420 Eigenvalues --- 0.04545 0.04911 0.05735 0.05813 0.06193 Eigenvalues --- 0.06452 0.08530 0.10444 0.11021 0.11159 Eigenvalues --- 0.11940 0.13638 0.15132 0.16518 0.23258 Eigenvalues --- 0.28659 0.29064 0.29120 0.29639 0.32782 Eigenvalues --- 0.32840 0.34146 0.34417 0.35233 0.35552 Eigenvalues --- 0.35647 0.36190 0.36858 0.37178 0.38928 Eigenvalues --- 0.39810 0.41077 0.49397 0.53193 0.59888 Eigenvalues --- 0.66827 1.17463 1.18320 Eigenvectors required to have negative eigenvalues: R10 R16 R20 R11 R8 1 0.54649 0.54635 -0.13872 0.12427 -0.12310 R13 D80 D78 D34 D53 1 -0.12307 -0.12210 0.12203 0.11807 -0.11806 Angle between quadratic step and forces= 68.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015408 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R2 2.81668 0.00000 0.00000 0.00001 0.00001 2.81670 R3 2.12111 -0.00001 0.00000 -0.00002 -0.00002 2.12108 R4 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R5 2.81670 0.00000 0.00000 -0.00001 -0.00001 2.81670 R6 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R7 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R8 2.63253 -0.00001 0.00000 -0.00004 -0.00004 2.63249 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 4.08607 0.00001 0.00000 0.00026 0.00026 4.08632 R11 2.64037 0.00001 0.00000 0.00004 0.00004 2.64040 R12 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R13 2.63246 0.00001 0.00000 0.00002 0.00002 2.63249 R14 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R15 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R16 4.08650 0.00000 0.00000 -0.00019 -0.00019 4.08632 R17 4.21810 0.00000 0.00000 -0.00035 -0.00035 4.21775 R18 4.21740 0.00000 0.00000 0.00035 0.00035 4.21775 R19 2.06532 0.00000 0.00000 0.00002 0.00002 2.06534 R20 2.66168 0.00000 0.00000 -0.00002 -0.00002 2.66166 R21 2.81422 -0.00001 0.00000 0.00001 0.00001 2.81424 R22 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R23 2.81425 0.00000 0.00000 -0.00001 -0.00001 2.81424 R24 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R25 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R27 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 A1 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A2 1.91893 0.00000 0.00000 -0.00003 -0.00003 1.91890 A3 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A4 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A5 1.87550 0.00000 0.00000 -0.00004 -0.00004 1.87546 A6 1.85764 0.00000 0.00000 0.00007 0.00007 1.85771 A7 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A8 1.90381 0.00000 0.00000 -0.00003 -0.00003 1.90377 A9 1.91885 0.00000 0.00000 0.00005 0.00005 1.91890 A10 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A11 1.92128 0.00000 0.00000 0.00002 0.00002 1.92130 A12 1.85775 0.00000 0.00000 -0.00005 -0.00005 1.85771 A13 2.09299 0.00000 0.00000 0.00004 0.00004 2.09302 A14 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A15 1.65540 -0.00001 0.00000 -0.00020 -0.00020 1.65520 A16 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A17 1.68857 0.00000 0.00000 0.00004 0.00004 1.68861 A18 1.71103 0.00000 0.00000 0.00006 0.00006 1.71110 A19 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A20 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A21 2.10015 0.00000 0.00000 -0.00002 -0.00002 2.10013 A22 2.06328 0.00000 0.00000 -0.00002 -0.00002 2.06326 A23 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A24 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A25 2.09305 0.00000 0.00000 -0.00003 -0.00003 2.09302 A26 2.02912 0.00000 0.00000 -0.00005 -0.00005 2.02907 A27 1.65515 0.00000 0.00000 0.00005 0.00005 1.65520 A28 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A29 1.68853 0.00000 0.00000 0.00008 0.00008 1.68861 A30 1.71104 0.00000 0.00000 0.00006 0.00006 1.71110 A31 1.74419 0.00000 0.00000 0.00009 0.00009 1.74428 A32 1.74429 0.00000 0.00000 -0.00001 -0.00001 1.74428 A33 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A34 1.87763 0.00000 0.00000 -0.00006 -0.00006 1.87757 A35 1.74563 0.00000 0.00000 0.00008 0.00008 1.74572 A36 2.20162 0.00000 0.00000 0.00009 0.00009 2.20170 A37 2.10338 0.00000 0.00000 -0.00009 -0.00009 2.10329 A38 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A39 1.82575 0.00000 0.00000 -0.00023 -0.00023 1.82552 A40 1.87751 0.00000 0.00000 0.00006 0.00006 1.87757 A41 1.54655 0.00000 0.00000 0.00017 0.00017 1.54671 A42 1.74584 0.00000 0.00000 -0.00012 -0.00012 1.74572 A43 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A44 1.86745 0.00000 0.00000 0.00002 0.00002 1.86748 A45 2.10338 0.00000 0.00000 -0.00009 -0.00009 2.10329 A46 1.82551 0.00000 0.00000 0.00001 0.00001 1.82552 A47 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A48 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90272 A49 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A50 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A51 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A52 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A53 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D2 2.09096 0.00000 0.00000 0.00007 0.00007 2.09103 D3 -2.16127 0.00000 0.00000 0.00002 0.00002 -2.16125 D4 2.16117 0.00000 0.00000 0.00008 0.00008 2.16125 D5 -2.03097 0.00000 0.00000 0.00006 0.00006 -2.03091 D6 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D7 -2.09117 0.00000 0.00000 0.00014 0.00014 -2.09103 D8 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D9 2.03083 0.00000 0.00000 0.00007 0.00007 2.03091 D10 -0.56213 0.00000 0.00000 -0.00008 -0.00008 -0.56220 D11 2.96466 0.00000 0.00000 0.00013 0.00013 2.96480 D12 1.19441 0.00000 0.00000 0.00005 0.00005 1.19446 D13 -2.72209 0.00000 0.00000 -0.00005 -0.00005 -2.72214 D14 0.80470 0.00000 0.00000 0.00016 0.00016 0.80486 D15 -0.96556 0.00000 0.00000 0.00008 0.00008 -0.96548 D16 1.54495 0.00000 0.00000 -0.00011 -0.00011 1.54484 D17 -1.21144 0.00000 0.00000 0.00010 0.00010 -1.21134 D18 -2.98170 0.00000 0.00000 0.00002 0.00002 -2.98168 D19 -1.60598 0.00000 0.00000 -0.00023 -0.00023 -1.60620 D20 0.59021 0.00000 0.00000 -0.00023 -0.00023 0.58997 D21 2.61759 0.00000 0.00000 -0.00024 -0.00024 2.61735 D22 0.56229 0.00000 0.00000 -0.00009 -0.00009 0.56220 D23 -2.96481 0.00000 0.00000 0.00002 0.00002 -2.96480 D24 -1.19443 0.00000 0.00000 -0.00002 -0.00002 -1.19446 D25 -1.54480 0.00000 0.00000 -0.00005 -0.00005 -1.54484 D26 1.21129 0.00000 0.00000 0.00006 0.00006 1.21134 D27 2.98166 0.00000 0.00000 0.00002 0.00002 2.98168 D28 2.72215 0.00000 0.00000 -0.00001 -0.00001 2.72214 D29 -0.80495 0.00000 0.00000 0.00009 0.00009 -0.80486 D30 0.96543 0.00000 0.00000 0.00006 0.00006 0.96548 D31 1.60644 0.00000 0.00000 -0.00024 -0.00024 1.60620 D32 -0.58969 0.00000 0.00000 -0.00028 -0.00028 -0.58997 D33 -2.61707 0.00000 0.00000 -0.00028 -0.00028 -2.61735 D34 -0.58786 0.00000 0.00000 0.00009 0.00009 -0.58778 D35 2.72324 0.00000 0.00000 0.00014 0.00014 2.72339 D36 2.95359 0.00000 0.00000 -0.00001 -0.00001 2.95357 D37 -0.01849 0.00000 0.00000 0.00004 0.00004 -0.01845 D38 1.14998 0.00000 0.00000 -0.00012 -0.00012 1.14986 D39 -1.82210 0.00000 0.00000 -0.00006 -0.00006 -1.82216 D40 1.10647 0.00000 0.00000 0.00027 0.00027 1.10674 D41 -1.12198 0.00000 0.00000 0.00019 0.00019 -1.12178 D42 3.05348 0.00000 0.00000 0.00027 0.00027 3.05374 D43 -1.00429 0.00000 0.00000 0.00026 0.00026 -1.00402 D44 3.05046 0.00000 0.00000 0.00019 0.00019 3.05064 D45 0.94273 0.00000 0.00000 0.00026 0.00026 0.94299 D46 -3.12750 0.00000 0.00000 0.00022 0.00022 -3.12728 D47 0.92724 0.00000 0.00000 0.00015 0.00015 0.92739 D48 -1.18049 0.00000 0.00000 0.00022 0.00022 -1.18027 D49 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D50 -2.97273 0.00000 0.00000 -0.00001 -0.00001 -2.97273 D51 2.97287 0.00000 0.00000 -0.00014 -0.00014 2.97273 D52 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D53 0.58770 0.00000 0.00000 0.00007 0.00007 0.58778 D54 -2.95342 0.00000 0.00000 -0.00016 -0.00016 -2.95357 D55 -1.14983 0.00000 0.00000 -0.00003 -0.00003 -1.14986 D56 -2.72338 0.00000 0.00000 -0.00001 -0.00001 -2.72339 D57 0.01869 0.00000 0.00000 -0.00024 -0.00024 0.01845 D58 1.82228 0.00000 0.00000 -0.00012 -0.00012 1.82216 D59 1.12148 0.00000 0.00000 0.00030 0.00030 1.12178 D60 -1.10695 0.00000 0.00000 0.00022 0.00021 -1.10674 D61 -3.05396 0.00000 0.00000 0.00021 0.00021 -3.05374 D62 -3.05094 0.00000 0.00000 0.00030 0.00030 -3.05064 D63 1.00381 0.00000 0.00000 0.00021 0.00021 1.00402 D64 -0.94320 0.00000 0.00000 0.00021 0.00021 -0.94299 D65 -0.92772 0.00000 0.00000 0.00033 0.00033 -0.92739 D66 3.12704 0.00000 0.00000 0.00024 0.00024 3.12728 D67 1.18003 0.00000 0.00000 0.00024 0.00024 1.18027 D68 -0.35173 0.00000 0.00000 0.00035 0.00035 -0.35138 D69 0.35100 0.00000 0.00000 0.00037 0.00037 0.35138 D70 -0.67688 0.00000 0.00000 -0.00021 -0.00021 -0.67708 D71 1.25848 0.00000 0.00000 -0.00025 -0.00025 1.25822 D72 -2.43657 0.00000 0.00000 -0.00030 -0.00030 -2.43687 D73 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D74 1.77228 0.00000 0.00000 0.00000 0.00000 1.77228 D75 -1.86248 0.00000 0.00000 -0.00017 -0.00017 -1.86265 D76 -1.77201 0.00000 0.00000 -0.00027 -0.00027 -1.77228 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 2.64842 0.00000 0.00000 -0.00017 -0.00017 2.64825 D79 1.86286 0.00000 0.00000 -0.00020 -0.00020 1.86266 D80 -2.64832 0.00000 0.00000 0.00007 0.00007 -2.64825 D81 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D82 -1.20266 0.00000 0.00000 0.00012 0.00012 -1.20254 D83 1.94909 0.00000 0.00000 0.00012 0.00012 1.94921 D84 0.44393 0.00000 0.00000 0.00016 0.00016 0.44409 D85 -2.68751 0.00000 0.00000 0.00016 0.00016 -2.68735 D86 3.12562 0.00000 0.00000 0.00016 0.00016 3.12578 D87 -0.00582 0.00000 0.00000 0.00016 0.00016 -0.00566 D88 0.67725 0.00000 0.00000 -0.00016 -0.00016 0.67708 D89 -1.25786 0.00000 0.00000 -0.00037 -0.00037 -1.25822 D90 2.43707 0.00000 0.00000 -0.00021 -0.00021 2.43687 D91 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D92 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D93 -3.12580 0.00000 0.00000 0.00003 0.00003 -3.12578 D94 0.00564 0.00000 0.00000 0.00002 0.00002 0.00566 D95 -0.44398 0.00000 0.00000 -0.00011 -0.00011 -0.44409 D96 2.68746 0.00000 0.00000 -0.00011 -0.00011 2.68735 D97 -0.00928 0.00000 0.00000 0.00007 0.00007 -0.00921 D98 3.12428 0.00000 0.00000 0.00007 0.00007 3.12435 D99 0.00935 0.00000 0.00000 -0.00014 -0.00014 0.00921 D100 -3.12421 0.00000 0.00000 -0.00014 -0.00014 -3.12435 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.320490D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4905 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1261 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1261 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1224 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,17) 2.1623 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1006 -DE/DX = 0.0 ! ! R13 R(5,6) 1.393 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1006 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1024 -DE/DX = 0.0 ! ! R16 R(6,15) 2.1625 -DE/DX = 0.0 ! ! R17 R(9,18) 2.2321 -DE/DX = 0.0 ! ! R18 R(10,16) 2.2318 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0929 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4085 -DE/DX = 0.0 ! ! R21 R(15,20) 1.4892 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4892 -DE/DX = 0.0 ! ! R24 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R25 R(19,23) 1.409 -DE/DX = 0.0 ! ! R26 R(20,21) 1.2206 -DE/DX = 0.0 ! ! R27 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5594 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.9464 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.0787 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.0822 -DE/DX = 0.0 ! ! A5 A(6,1,11) 107.4584 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.4349 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5602 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.0801 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.942 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.4555 -DE/DX = 0.0 ! ! A11 A(3,2,9) 110.0812 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.4414 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.9194 -DE/DX = 0.0 ! ! A14 A(2,3,7) 116.2581 -DE/DX = 0.0 ! ! A15 A(2,3,17) 94.8476 -DE/DX = 0.0 ! ! A16 A(4,3,7) 119.9718 -DE/DX = 0.0 ! ! A17 A(4,3,17) 96.7479 -DE/DX = 0.0 ! ! A18 A(7,3,17) 98.0349 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.2156 -DE/DX = 0.0 ! ! A20 A(3,4,12) 120.7314 -DE/DX = 0.0 ! ! A21 A(5,4,12) 120.3296 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.2174 -DE/DX = 0.0 ! ! A23 A(4,5,13) 120.3286 -DE/DX = 0.0 ! ! A24 A(6,5,13) 120.7309 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.923 -DE/DX = 0.0 ! ! A26 A(1,6,14) 116.2599 -DE/DX = 0.0 ! ! A27 A(1,6,15) 94.833 -DE/DX = 0.0 ! ! A28 A(5,6,14) 119.9729 -DE/DX = 0.0 ! ! A29 A(5,6,15) 96.7454 -DE/DX = 0.0 ! ! A30 A(14,6,15) 98.0352 -DE/DX = 0.0 ! ! A31 A(2,9,18) 99.9347 -DE/DX = 0.0 ! ! A32 A(1,10,16) 99.9407 -DE/DX = 0.0 ! ! A33 A(6,15,16) 88.6198 -DE/DX = 0.0 ! ! A34 A(6,15,17) 107.5804 -DE/DX = 0.0 ! ! A35 A(6,15,20) 100.0175 -DE/DX = 0.0 ! ! A36 A(16,15,17) 126.1433 -DE/DX = 0.0 ! ! A37 A(16,15,20) 120.5148 -DE/DX = 0.0 ! ! A38 A(17,15,20) 106.9993 -DE/DX = 0.0 ! ! A39 A(10,16,15) 104.608 -DE/DX = 0.0 ! ! A40 A(3,17,15) 107.5734 -DE/DX = 0.0 ! ! A41 A(3,17,18) 88.6105 -DE/DX = 0.0 ! ! A42 A(3,17,19) 100.029 -DE/DX = 0.0 ! ! A43 A(15,17,18) 126.1484 -DE/DX = 0.0 ! ! A44 A(15,17,19) 106.9972 -DE/DX = 0.0 ! ! A45 A(18,17,19) 120.515 -DE/DX = 0.0 ! ! A46 A(9,18,17) 104.5941 -DE/DX = 0.0 ! ! A47 A(17,19,22) 134.7609 -DE/DX = 0.0 ! ! A48 A(17,19,23) 109.0187 -DE/DX = 0.0 ! ! A49 A(22,19,23) 116.2182 -DE/DX = 0.0 ! ! A50 A(15,20,21) 134.7619 -DE/DX = 0.0 ! ! A51 A(15,20,23) 109.0178 -DE/DX = 0.0 ! ! A52 A(21,20,23) 116.2181 -DE/DX = 0.0 ! ! A53 A(19,23,20) 107.9641 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 119.8033 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -123.8316 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 123.8258 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -116.3659 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -0.0008 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -119.8152 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -0.007 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 116.3581 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -32.2075 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) 169.8626 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 68.4345 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -155.9644 -DE/DX = 0.0 ! ! D14 D(10,1,6,14) 46.1057 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) -55.3224 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) 88.5194 -DE/DX = 0.0 ! ! D17 D(11,1,6,14) -69.4106 -DE/DX = 0.0 ! ! D18 D(11,1,6,15) -170.8387 -DE/DX = 0.0 ! ! D19 D(2,1,10,16) -92.0156 -DE/DX = 0.0 ! ! D20 D(6,1,10,16) 33.8164 -DE/DX = 0.0 ! ! D21 D(11,1,10,16) 149.9767 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 32.217 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -169.8712 -DE/DX = 0.0 ! ! D24 D(1,2,3,17) -68.436 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -88.5102 -DE/DX = 0.0 ! ! D26 D(8,2,3,7) 69.4016 -DE/DX = 0.0 ! ! D27 D(8,2,3,17) 170.8368 -DE/DX = 0.0 ! ! D28 D(9,2,3,4) 155.9678 -DE/DX = 0.0 ! ! D29 D(9,2,3,7) -46.1203 -DE/DX = 0.0 ! ! D30 D(9,2,3,17) 55.3148 -DE/DX = 0.0 ! ! D31 D(1,2,9,18) 92.0423 -DE/DX = 0.0 ! ! D32 D(3,2,9,18) -33.7869 -DE/DX = 0.0 ! ! D33 D(8,2,9,18) -149.9469 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -33.6822 -DE/DX = 0.0 ! ! D35 D(2,3,4,12) 156.0304 -DE/DX = 0.0 ! ! D36 D(7,3,4,5) 169.228 -DE/DX = 0.0 ! ! D37 D(7,3,4,12) -1.0594 -DE/DX = 0.0 ! ! D38 D(17,3,4,5) 65.8889 -DE/DX = 0.0 ! ! D39 D(17,3,4,12) -104.3985 -DE/DX = 0.0 ! ! D40 D(2,3,17,15) 63.3959 -DE/DX = 0.0 ! ! D41 D(2,3,17,18) -64.2844 -DE/DX = 0.0 ! ! D42 D(2,3,17,19) 174.9514 -DE/DX = 0.0 ! ! D43 D(4,3,17,15) -57.5413 -DE/DX = 0.0 ! ! D44 D(4,3,17,18) 174.7784 -DE/DX = 0.0 ! ! D45 D(4,3,17,19) 54.0142 -DE/DX = 0.0 ! ! D46 D(7,3,17,15) -179.1926 -DE/DX = 0.0 ! ! D47 D(7,3,17,18) 53.1271 -DE/DX = 0.0 ! ! D48 D(7,3,17,19) -67.6371 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) 0.005 -DE/DX = 0.0 ! ! D50 D(3,4,5,13) -170.3247 -DE/DX = 0.0 ! ! D51 D(12,4,5,6) 170.3329 -DE/DX = 0.0 ! ! D52 D(12,4,5,13) 0.0032 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 33.6728 -DE/DX = 0.0 ! ! D54 D(4,5,6,14) -169.2185 -DE/DX = 0.0 ! ! D55 D(4,5,6,15) -65.8803 -DE/DX = 0.0 ! ! D56 D(13,5,6,1) -156.0379 -DE/DX = 0.0 ! ! D57 D(13,5,6,14) 1.0708 -DE/DX = 0.0 ! ! D58 D(13,5,6,15) 104.4089 -DE/DX = 0.0 ! ! D59 D(1,6,15,16) 64.2562 -DE/DX = 0.0 ! ! D60 D(1,6,15,17) -63.4237 -DE/DX = 0.0 ! ! D61 D(1,6,15,20) -174.979 -DE/DX = 0.0 ! ! D62 D(5,6,15,16) -174.8061 -DE/DX = 0.0 ! ! D63 D(5,6,15,17) 57.5141 -DE/DX = 0.0 ! ! D64 D(5,6,15,20) -54.0412 -DE/DX = 0.0 ! ! D65 D(14,6,15,16) -53.1542 -DE/DX = 0.0 ! ! D66 D(14,6,15,17) 179.1659 -DE/DX = 0.0 ! ! D67 D(14,6,15,20) 67.6106 -DE/DX = 0.0 ! ! D68 D(2,9,18,17) -20.1525 -DE/DX = 0.0 ! ! D69 D(1,10,16,15) 20.111 -DE/DX = 0.0 ! ! D70 D(6,15,16,10) -38.7823 -DE/DX = 0.0 ! ! D71 D(17,15,16,10) 72.1054 -DE/DX = 0.0 ! ! D72 D(20,15,16,10) -139.6051 -DE/DX = 0.0 ! ! D73 D(6,15,17,3) 0.0153 -DE/DX = 0.0 ! ! D74 D(6,15,17,18) 101.544 -DE/DX = 0.0 ! ! D75 D(6,15,17,19) -106.7125 -DE/DX = 0.0 ! ! D76 D(16,15,17,3) -101.5289 -DE/DX = 0.0 ! ! D77 D(16,15,17,18) -0.0002 -DE/DX = 0.0 ! ! D78 D(16,15,17,19) 151.7433 -DE/DX = 0.0 ! ! D79 D(20,15,17,3) 106.7339 -DE/DX = 0.0 ! ! D80 D(20,15,17,18) -151.7374 -DE/DX = 0.0 ! ! D81 D(20,15,17,19) 0.0061 -DE/DX = 0.0 ! ! D82 D(6,15,20,21) -68.9073 -DE/DX = 0.0 ! ! D83 D(6,15,20,23) 111.6746 -DE/DX = 0.0 ! ! D84 D(16,15,20,21) 25.4353 -DE/DX = 0.0 ! ! D85 D(16,15,20,23) -153.9828 -DE/DX = 0.0 ! ! D86 D(17,15,20,21) 179.0847 -DE/DX = 0.0 ! ! D87 D(17,15,20,23) -0.3333 -DE/DX = 0.0 ! ! D88 D(3,17,18,9) 38.8033 -DE/DX = 0.0 ! ! D89 D(15,17,18,9) -72.0698 -DE/DX = 0.0 ! ! D90 D(19,17,18,9) 139.634 -DE/DX = 0.0 ! ! D91 D(3,17,19,22) 68.9004 -DE/DX = 0.0 ! ! D92 D(3,17,19,23) -111.6813 -DE/DX = 0.0 ! ! D93 D(15,17,19,22) -179.0952 -DE/DX = 0.0 ! ! D94 D(15,17,19,23) 0.323 -DE/DX = 0.0 ! ! D95 D(18,17,19,22) -25.4382 -DE/DX = 0.0 ! ! D96 D(18,17,19,23) 153.9801 -DE/DX = 0.0 ! ! D97 D(17,19,23,20) -0.5318 -DE/DX = 0.0 ! ! D98 D(22,19,23,20) 179.0078 -DE/DX = 0.0 ! ! D99 D(15,20,23,19) 0.5356 -DE/DX = 0.0 ! ! 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ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 14:31:08 2015.