Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm 6 opt to ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00928 1.58627 0. C 0.01229 0.15565 -0.0044 C -0.8745 -0.4977 0.809 C -1.31614 0.09139 2.12281 C -1.31884 1.63162 2.12764 C -0.88126 2.23058 0.81679 H 0.57764 2.11466 -0.75887 H 0.58279 -0.36554 -0.7667 H -1.04516 -1.5705 0.71361 H -2.31621 -0.30048 2.39819 H -2.31974 2.01822 2.40724 H -1.05573 3.30346 0.72868 H -0.62486 2.00117 2.91233 H -0.62225 -0.28066 2.9064 C -2.65778 0.18033 -0.30584 C -2.65843 1.55807 -0.30137 C -4.3959 0.86375 1.04466 O -3.71336 -0.29896 0.50089 H -2.32218 -0.56758 -0.9959 H -2.3263 2.31001 -0.98894 H -5.42844 0.86387 0.67065 O -3.71549 2.0308 0.50772 H -4.28092 0.86071 2.13601 Add virtual bond connecting atoms C15 and C3 Dist= 4.18D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.17D+00. Add virtual bond connecting atoms O18 and H10 Dist= 4.45D+00. Add virtual bond connecting atoms H19 and C3 Dist= 4.37D+00. Add virtual bond connecting atoms H19 and H9 Dist= 4.46D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4306 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3694 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3693 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0855 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.506 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0905 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.2097 calculate D2E/DX2 analytically ! ! R9 R(3,19) 2.3148 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5402 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1088 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1108 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5062 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1088 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1108 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0905 calculate D2E/DX2 analytically ! ! R17 R(6,16) 2.2047 calculate D2E/DX2 analytically ! ! R18 R(9,19) 2.3578 calculate D2E/DX2 analytically ! ! R19 R(10,18) 2.3562 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3778 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.0715 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0717 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.4126 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.4538 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4537 calculate D2E/DX2 analytically ! ! R28 R(17,23) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2747 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9177 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.9032 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2918 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.9095 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.9014 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4321 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.2529 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 94.3903 calculate D2E/DX2 analytically ! ! A10 A(2,3,19) 87.4931 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 114.5341 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 94.7868 calculate D2E/DX2 analytically ! ! A13 A(4,3,19) 120.5713 calculate D2E/DX2 analytically ! ! A14 A(9,3,15) 97.5526 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 113.2287 calculate D2E/DX2 analytically ! ! A16 A(3,4,10) 110.0533 calculate D2E/DX2 analytically ! ! A17 A(3,4,14) 107.529 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 110.5511 calculate D2E/DX2 analytically ! ! A19 A(5,4,14) 109.5005 calculate D2E/DX2 analytically ! ! A20 A(10,4,14) 105.6535 calculate D2E/DX2 analytically ! ! A21 A(4,5,6) 113.2303 calculate D2E/DX2 analytically ! ! A22 A(4,5,11) 110.5506 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 109.5 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 110.0633 calculate D2E/DX2 analytically ! ! A25 A(6,5,13) 107.5175 calculate D2E/DX2 analytically ! ! A26 A(11,5,13) 105.654 calculate D2E/DX2 analytically ! ! A27 A(1,6,5) 121.3939 calculate D2E/DX2 analytically ! ! A28 A(1,6,12) 121.2468 calculate D2E/DX2 analytically ! ! A29 A(1,6,16) 94.4836 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 114.5238 calculate D2E/DX2 analytically ! ! A31 A(5,6,16) 94.9283 calculate D2E/DX2 analytically ! ! A32 A(12,6,16) 97.4787 calculate D2E/DX2 analytically ! ! A33 A(4,10,18) 109.5472 calculate D2E/DX2 analytically ! ! A34 A(3,15,16) 107.7934 calculate D2E/DX2 analytically ! ! A35 A(3,15,18) 102.1726 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 109.7029 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 134.4443 calculate D2E/DX2 analytically ! ! A38 A(18,15,19) 111.4113 calculate D2E/DX2 analytically ! ! A39 A(6,16,15) 107.8361 calculate D2E/DX2 analytically ! ! A40 A(6,16,20) 82.0419 calculate D2E/DX2 analytically ! ! A41 A(6,16,22) 102.159 calculate D2E/DX2 analytically ! ! A42 A(15,16,20) 134.3804 calculate D2E/DX2 analytically ! ! A43 A(15,16,22) 109.6853 calculate D2E/DX2 analytically ! ! A44 A(20,16,22) 111.3821 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 108.3085 calculate D2E/DX2 analytically ! ! A46 A(18,17,22) 106.5099 calculate D2E/DX2 analytically ! ! A47 A(18,17,23) 108.6974 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 108.312 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 115.9257 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 108.6934 calculate D2E/DX2 analytically ! ! A51 A(10,18,15) 90.9731 calculate D2E/DX2 analytically ! ! A52 A(10,18,17) 88.7235 calculate D2E/DX2 analytically ! ! A53 A(15,18,17) 107.0455 calculate D2E/DX2 analytically ! ! A54 A(9,19,15) 89.9773 calculate D2E/DX2 analytically ! ! A55 A(16,22,17) 107.0461 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0528 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.3163 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.3805 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0114 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 31.4767 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -168.6346 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -67.0809 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -159.5313 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.3575 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 101.9111 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -31.3541 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 168.5671 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 66.9837 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,19) 93.3886 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 159.6117 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -0.4671 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,15) -102.0505 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,19) -75.6456 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 29.8848 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) 154.1713 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) -91.2139 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -168.7897 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) -44.5032 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,14) 70.1115 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) -68.233 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,10) 56.0535 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,14) 170.6683 calculate D2E/DX2 analytically ! ! D28 D(19,3,4,5) -77.6626 calculate D2E/DX2 analytically ! ! D29 D(19,3,4,10) 46.6239 calculate D2E/DX2 analytically ! ! D30 D(19,3,4,14) 161.2387 calculate D2E/DX2 analytically ! ! D31 D(2,3,15,16) -58.3392 calculate D2E/DX2 analytically ! ! D32 D(2,3,15,18) -173.899 calculate D2E/DX2 analytically ! ! D33 D(4,3,15,16) 63.7529 calculate D2E/DX2 analytically ! ! D34 D(4,3,15,18) -51.8069 calculate D2E/DX2 analytically ! ! D35 D(9,3,15,16) 179.3117 calculate D2E/DX2 analytically ! ! D36 D(9,3,15,18) 63.7519 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 0.0878 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,11) 124.1166 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,13) -119.8779 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,6) -123.9272 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,11) 0.1016 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,13) 116.1071 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,6) 120.0674 calculate D2E/DX2 analytically ! ! D44 D(14,4,5,11) -115.9038 calculate D2E/DX2 analytically ! ! D45 D(14,4,5,13) 0.1017 calculate D2E/DX2 analytically ! ! D46 D(3,4,10,18) -43.4139 calculate D2E/DX2 analytically ! ! D47 D(5,4,10,18) 82.4062 calculate D2E/DX2 analytically ! ! D48 D(14,4,10,18) -159.2158 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,1) -30.0497 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,12) 168.8017 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,16) 68.2609 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,1) -154.3443 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,12) 44.5071 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,16) -56.0336 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,1) 91.0415 calculate D2E/DX2 analytically ! ! D56 D(13,5,6,12) -70.1071 calculate D2E/DX2 analytically ! ! D57 D(13,5,6,16) -170.6478 calculate D2E/DX2 analytically ! ! D58 D(1,6,16,15) 58.4422 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,20) -75.7364 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,22) 173.9927 calculate D2E/DX2 analytically ! ! D61 D(5,6,16,15) -63.6456 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,20) 162.1758 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,22) 51.905 calculate D2E/DX2 analytically ! ! D64 D(12,6,16,15) -179.2087 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,20) 46.6127 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,22) -63.6582 calculate D2E/DX2 analytically ! ! D67 D(15,9,19,3) 43.8685 calculate D2E/DX2 analytically ! ! D68 D(4,10,18,15) 2.2001 calculate D2E/DX2 analytically ! ! D69 D(4,10,18,17) -104.8296 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,6) -0.0548 calculate D2E/DX2 analytically ! ! D71 D(3,15,16,20) 96.3403 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,22) -110.5486 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,6) 110.4418 calculate D2E/DX2 analytically ! ! D74 D(18,15,16,20) -153.1631 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,22) -0.052 calculate D2E/DX2 analytically ! ! D76 D(19,15,16,6) -96.1309 calculate D2E/DX2 analytically ! ! D77 D(19,15,16,20) 0.2641 calculate D2E/DX2 analytically ! ! D78 D(19,15,16,22) 153.3752 calculate D2E/DX2 analytically ! ! D79 D(3,15,18,10) 24.6123 calculate D2E/DX2 analytically ! ! D80 D(3,15,18,17) 113.5754 calculate D2E/DX2 analytically ! ! D81 D(16,15,18,10) -89.5486 calculate D2E/DX2 analytically ! ! D82 D(16,15,18,17) -0.5855 calculate D2E/DX2 analytically ! ! D83 D(19,15,18,10) 110.5137 calculate D2E/DX2 analytically ! ! D84 D(19,15,18,17) -160.5232 calculate D2E/DX2 analytically ! ! D85 D(16,15,19,9) 126.3886 calculate D2E/DX2 analytically ! ! D86 D(18,15,19,9) -80.5069 calculate D2E/DX2 analytically ! ! D87 D(6,16,22,17) -113.5279 calculate D2E/DX2 analytically ! ! D88 D(15,16,22,17) 0.6678 calculate D2E/DX2 analytically ! ! D89 D(20,16,22,17) 160.356 calculate D2E/DX2 analytically ! ! D90 D(21,17,18,10) -152.0909 calculate D2E/DX2 analytically ! ! D91 D(21,17,18,15) 117.2825 calculate D2E/DX2 analytically ! ! D92 D(22,17,18,10) 91.5978 calculate D2E/DX2 analytically ! ! D93 D(22,17,18,15) 0.9711 calculate D2E/DX2 analytically ! ! D94 D(23,17,18,10) -25.3529 calculate D2E/DX2 analytically ! ! D95 D(23,17,18,15) -115.9795 calculate D2E/DX2 analytically ! ! D96 D(18,17,22,16) -1.0014 calculate D2E/DX2 analytically ! ! D97 D(21,17,22,16) -117.3104 calculate D2E/DX2 analytically ! ! D98 D(23,17,22,16) 115.9519 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009276 1.586271 0.000000 2 6 0 0.012294 0.155655 -0.004396 3 6 0 -0.874504 -0.497700 0.808997 4 6 0 -1.316140 0.091393 2.122806 5 6 0 -1.318838 1.631619 2.127642 6 6 0 -0.881260 2.230584 0.816789 7 1 0 0.577640 2.114660 -0.758874 8 1 0 0.582788 -0.365541 -0.766698 9 1 0 -1.045163 -1.570496 0.713605 10 1 0 -2.316206 -0.300478 2.398193 11 1 0 -2.319745 2.018219 2.407239 12 1 0 -1.055727 3.303456 0.728680 13 1 0 -0.624862 2.001171 2.912329 14 1 0 -0.622255 -0.280662 2.906399 15 6 0 -2.657778 0.180326 -0.305838 16 6 0 -2.658426 1.558071 -0.301368 17 6 0 -4.395900 0.863752 1.044656 18 8 0 -3.713363 -0.298961 0.500892 19 1 0 -2.322178 -0.567583 -0.995896 20 1 0 -2.326297 2.310011 -0.988944 21 1 0 -5.428437 0.863874 0.670649 22 8 0 -3.715494 2.030797 0.507723 23 1 0 -4.280918 0.860713 2.136006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430626 0.000000 3 C 2.403847 1.369267 0.000000 4 C 2.915080 2.508756 1.506043 0.000000 5 C 2.508546 2.914784 2.543670 1.540236 0.000000 6 C 1.369430 2.403771 2.728303 2.543804 1.506177 7 H 1.085413 2.174064 3.375110 3.998011 3.487396 8 H 2.174008 1.085455 2.150344 3.487685 3.997754 9 H 3.403858 2.147868 1.090466 2.195712 3.511117 10 H 3.836537 3.376745 2.154749 1.108843 2.191105 11 H 3.377235 3.837126 3.312544 2.191069 1.108805 12 H 2.148006 3.403927 3.806321 3.511232 2.195760 13 H 3.009308 3.509869 3.275772 2.179097 1.110813 14 H 3.511613 3.010939 2.123636 1.110819 2.179107 15 C 3.030412 2.687147 2.209670 2.776007 3.133821 16 C 2.684819 3.031123 2.939640 3.135203 2.774886 17 C 4.584639 4.586293 3.782766 3.353188 3.351237 18 O 4.202741 3.787151 2.862437 2.920558 3.479541 19 H 3.326646 2.637405 2.314796 3.342554 3.949642 20 H 2.637558 3.328602 3.636418 3.952932 3.344891 21 H 5.526332 5.528003 4.755137 4.429049 4.427309 22 O 3.785406 4.204144 3.815139 3.482338 2.920178 23 H 4.847135 4.848721 3.899987 3.062995 3.060765 6 7 8 9 10 6 C 0.000000 7 H 2.150475 0.000000 8 H 3.375016 2.480219 0.000000 9 H 3.806011 4.287430 2.508673 0.000000 10 H 3.311523 4.916738 4.292428 2.462993 0.000000 11 H 2.154964 4.292833 4.917406 4.167953 2.318717 12 H 1.090530 2.508773 4.287473 4.873987 4.167064 13 H 2.123596 3.864793 4.538170 4.215192 2.902166 14 H 3.277180 4.539994 3.866649 2.578928 1.768654 15 C 2.935961 3.796685 3.318378 2.589434 2.767603 16 C 2.204738 3.315302 3.797668 3.663430 3.295292 17 C 3.777942 5.436321 5.438704 4.154828 2.740916 18 O 3.810406 5.081858 4.479747 2.963332 2.356226 19 H 3.632053 3.957215 2.920990 2.357752 3.404588 20 H 2.314112 2.919579 3.958629 4.426998 4.276383 21 H 4.750376 6.299283 6.301766 5.014089 3.745144 22 O 2.858027 4.476863 5.083484 4.488025 3.311605 23 H 3.895453 5.792953 5.795259 4.290001 2.297216 11 12 13 14 15 11 H 0.000000 12 H 2.463156 0.000000 13 H 1.768625 2.578743 0.000000 14 H 2.900946 4.216190 2.281842 0.000000 15 C 3.294375 3.659335 4.219576 3.830709 0.000000 16 C 2.768211 2.583798 3.828782 4.220983 1.377752 17 C 2.738585 4.148343 4.359203 4.360753 2.304772 18 O 3.308422 4.482446 4.543619 3.916854 1.412370 19 H 4.274074 4.423008 4.975299 4.266142 1.071529 20 H 3.408701 2.356165 4.267340 4.978860 2.260989 21 H 3.743290 5.007546 5.421523 5.422908 3.016176 22 O 2.357209 2.956830 3.915995 4.545835 2.281422 23 H 2.293379 4.283622 3.907693 3.909227 3.010002 16 17 18 19 20 16 C 0.000000 17 C 2.304924 0.000000 18 O 2.281465 1.453767 0.000000 19 H 2.261379 3.242360 2.061050 0.000000 20 H 1.071674 3.241983 3.309123 2.877605 0.000000 21 H 3.016569 1.098187 2.079058 3.804640 3.803792 22 O 1.412618 1.453700 2.329769 3.309649 2.061029 23 H 3.009914 1.097395 2.083401 3.960493 3.960596 21 22 23 21 H 0.000000 22 O 2.079045 0.000000 23 H 1.861204 2.083292 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022689 0.719907 -0.698626 2 6 0 2.025707 -0.710709 -0.703022 3 6 0 1.138909 -1.364064 0.110371 4 6 0 0.697273 -0.774971 1.424180 5 6 0 0.694575 0.765255 1.429016 6 6 0 1.132153 1.364220 0.118163 7 1 0 2.591053 1.248296 -1.457500 8 1 0 2.596201 -1.231905 -1.465324 9 1 0 0.968250 -2.436860 0.014979 10 1 0 -0.302793 -1.166842 1.699567 11 1 0 -0.306332 1.151855 1.708613 12 1 0 0.957686 2.437092 0.030054 13 1 0 1.388551 1.134807 2.213703 14 1 0 1.391158 -1.147026 2.207773 15 6 0 -0.644365 -0.686038 -1.004464 16 6 0 -0.645013 0.691707 -0.999994 17 6 0 -2.382487 -0.002612 0.346030 18 8 0 -1.699950 -1.165325 -0.197734 19 1 0 -0.308765 -1.433947 -1.694522 20 1 0 -0.312884 1.443647 -1.687570 21 1 0 -3.415024 -0.002491 -0.027977 22 8 0 -1.702081 1.164433 -0.190903 23 1 0 -2.267505 -0.005651 1.437380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001783 1.0900264 1.0132389 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0418221869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.838341959292E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.34D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.36D-04 Max=7.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.47D-04 Max=2.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.11D-05 Max=4.78D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.51D-06 Max=8.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.43D-07 Max=3.97D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=7.85D-08 Max=1.04D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.29D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.86D-09 Max=1.37D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17275 -1.08432 -1.06304 -0.97346 -0.94861 Alpha occ. eigenvalues -- -0.94737 -0.87445 -0.80677 -0.78787 -0.76298 Alpha occ. eigenvalues -- -0.65842 -0.64653 -0.62588 -0.59763 -0.57441 Alpha occ. eigenvalues -- -0.57103 -0.55782 -0.52699 -0.50708 -0.50206 Alpha occ. eigenvalues -- -0.48964 -0.48863 -0.47550 -0.46282 -0.43247 Alpha occ. eigenvalues -- -0.42562 -0.42228 -0.39458 -0.31155 -0.30405 Alpha virt. eigenvalues -- 0.01598 0.01812 0.05800 0.07781 0.08425 Alpha virt. eigenvalues -- 0.10737 0.15034 0.15314 0.15864 0.16941 Alpha virt. eigenvalues -- 0.17705 0.17744 0.18329 0.18439 0.19867 Alpha virt. eigenvalues -- 0.20456 0.20849 0.20869 0.21635 0.21740 Alpha virt. eigenvalues -- 0.22330 0.23064 0.23395 0.23765 0.23981 Alpha virt. eigenvalues -- 0.24105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.204197 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.203338 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.086871 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257262 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257391 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.085961 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858162 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858218 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869362 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856314 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856382 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869362 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.861675 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861694 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.000246 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.000037 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.792924 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.421118 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.815152 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.815253 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.872182 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421472 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.875427 Mulliken charges: 1 1 C -0.204197 2 C -0.203338 3 C -0.086871 4 C -0.257262 5 C -0.257391 6 C -0.085961 7 H 0.141838 8 H 0.141782 9 H 0.130638 10 H 0.143686 11 H 0.143618 12 H 0.130638 13 H 0.138325 14 H 0.138306 15 C -0.000246 16 C -0.000037 17 C 0.207076 18 O -0.421118 19 H 0.184848 20 H 0.184747 21 H 0.127818 22 O -0.421472 23 H 0.124573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062359 2 C -0.061556 3 C 0.043767 4 C 0.024730 5 C 0.024552 6 C 0.044677 15 C 0.184602 16 C 0.184710 17 C 0.459466 18 O -0.421118 22 O -0.421472 APT charges: 1 1 C -0.204197 2 C -0.203338 3 C -0.086871 4 C -0.257262 5 C -0.257391 6 C -0.085961 7 H 0.141838 8 H 0.141782 9 H 0.130638 10 H 0.143686 11 H 0.143618 12 H 0.130638 13 H 0.138325 14 H 0.138306 15 C -0.000246 16 C -0.000037 17 C 0.207076 18 O -0.421118 19 H 0.184848 20 H 0.184747 21 H 0.127818 22 O -0.421472 23 H 0.124573 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062359 2 C -0.061556 3 C 0.043767 4 C 0.024730 5 C 0.024552 6 C 0.044677 15 C 0.184602 16 C 0.184710 17 C 0.459466 18 O -0.421118 22 O -0.421472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1937 Y= -0.0024 Z= 0.2650 Tot= 0.3283 N-N= 3.830418221869D+02 E-N=-6.897536019948D+02 KE=-3.755352355980D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.232 0.088 82.395 -17.248 0.068 46.126 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 -0.000021205 0.000051210 -0.000000837 2 6 -0.000011428 -0.000065206 0.000032162 3 6 0.016316851 -0.006157216 0.010143741 4 6 -0.000056171 0.000012739 -0.000001832 5 6 -0.000062340 -0.000019697 0.000005901 6 6 0.016422707 0.006187935 0.010289029 7 1 0.000003233 -0.000011860 -0.000002359 8 1 -0.000003299 0.000011268 -0.000002114 9 1 -0.000006760 -0.000009917 0.000007124 10 1 0.000019327 -0.000006740 -0.000006325 11 1 0.000025359 0.000012495 -0.000006580 12 1 -0.000008675 0.000014149 0.000008348 13 1 0.000008353 0.000001316 0.000004682 14 1 0.000004419 -0.000000035 -0.000000068 15 6 -0.016322409 0.006204590 -0.010155062 16 6 -0.016422673 -0.006221183 -0.010297556 17 6 0.000035764 0.000008840 0.000027353 18 8 0.000031667 0.000040362 0.000005154 19 1 0.000004165 0.000003501 -0.000005338 20 1 0.000006561 -0.000002291 -0.000000675 21 1 0.000006357 0.000000482 -0.000006543 22 8 0.000024997 -0.000045435 0.000006672 23 1 0.000005201 -0.000009306 -0.000044880 ------------------------------------------------------------------- Cartesian Forces: Max 0.016422707 RMS 0.004880343 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018836435 RMS 0.001820163 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 --- -0.02737 0.00173 0.00256 0.00379 0.00446 Eigenvalues --- 0.00698 0.00914 0.00991 0.00994 0.01415 Eigenvalues --- 0.01503 0.01649 0.01913 0.02249 0.02278 Eigenvalues --- 0.02395 0.02570 0.02818 0.02907 0.03091 Eigenvalues --- 0.03171 0.03893 0.04367 0.04599 0.04735 Eigenvalues --- 0.04871 0.05200 0.05317 0.06017 0.06883 Eigenvalues --- 0.07398 0.07780 0.08077 0.08222 0.09510 Eigenvalues --- 0.10159 0.10302 0.10507 0.13045 0.17219 Eigenvalues --- 0.21066 0.22630 0.22988 0.23411 0.23915 Eigenvalues --- 0.24929 0.25118 0.25491 0.26300 0.26511 Eigenvalues --- 0.26768 0.27194 0.27564 0.28895 0.30945 Eigenvalues --- 0.31416 0.32256 0.34485 0.36398 0.41329 Eigenvalues --- 0.52241 0.53711 0.61692 Eigenvectors required to have negative eigenvalues: R17 R8 D74 D78 D71 1 -0.54995 -0.43338 0.19686 -0.18811 0.17558 D76 D83 D89 R9 D84 1 -0.15838 0.15439 -0.14598 -0.14265 0.13949 RFO step: Lambda0=1.049061090D-02 Lambda=-3.67426926D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.02772253 RMS(Int)= 0.00160295 Iteration 2 RMS(Cart)= 0.00131288 RMS(Int)= 0.00087466 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00087465 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70349 0.00125 0.00000 -0.03695 -0.03613 2.66736 R2 2.58785 0.00061 0.00000 0.03130 0.03145 2.61930 R3 2.05113 0.00000 0.00000 -0.00042 -0.00042 2.05071 R4 2.58754 0.00049 0.00000 0.03140 0.03202 2.61956 R5 2.05121 -0.00001 0.00000 -0.00036 -0.00036 2.05086 R6 2.84601 0.00015 0.00000 0.00359 0.00330 2.84931 R7 2.06068 -0.00109 0.00000 -0.00178 -0.00173 2.05895 R8 4.17567 0.01076 0.00000 -0.14946 -0.15070 4.02497 R9 4.37433 0.00502 0.00000 0.04436 0.04409 4.41842 R10 2.91062 0.00041 0.00000 0.00127 0.00129 2.91191 R11 2.09541 0.00116 0.00000 -0.00011 0.00018 2.09559 R12 2.09914 0.00000 0.00000 -0.00169 -0.00169 2.09746 R13 2.84626 -0.00025 0.00000 0.00358 0.00379 2.85005 R14 2.09534 -0.00002 0.00000 -0.00099 -0.00099 2.09435 R15 2.09913 0.00001 0.00000 -0.00141 -0.00141 2.09773 R16 2.06080 0.00001 0.00000 -0.00099 -0.00099 2.05982 R17 4.16635 0.01884 0.00000 -0.14156 -0.14179 4.02456 R18 4.45551 0.00242 0.00000 0.03610 0.03641 4.49192 R19 4.45262 0.00262 0.00000 0.03546 0.03594 4.48856 R20 2.60357 -0.00171 0.00000 0.03392 0.03376 2.63733 R21 2.66899 -0.00022 0.00000 0.00109 0.00115 2.67015 R22 2.02490 -0.00064 0.00000 0.00016 0.00089 2.02578 R23 2.02517 0.00000 0.00000 0.00385 0.00385 2.02902 R24 2.66946 -0.00022 0.00000 0.00056 0.00080 2.67026 R25 2.74722 0.00009 0.00000 -0.00226 -0.00282 2.74441 R26 2.07527 0.00000 0.00000 0.00018 0.00018 2.07545 R27 2.74709 -0.00010 0.00000 -0.00248 -0.00302 2.74408 R28 2.07378 -0.00004 0.00000 0.00025 0.00025 2.07402 A1 2.06428 0.00032 0.00000 -0.00840 -0.00939 2.05489 A2 2.07551 -0.00017 0.00000 0.01880 0.01934 2.09484 A3 2.12761 -0.00014 0.00000 -0.01028 -0.00983 2.11778 A4 2.06458 0.00022 0.00000 -0.00802 -0.00853 2.05605 A5 2.07536 -0.00009 0.00000 0.01857 0.01879 2.09415 A6 2.12758 -0.00011 0.00000 -0.01050 -0.01021 2.11737 A7 2.11939 -0.00079 0.00000 -0.02183 -0.02399 2.09540 A8 2.11626 0.00009 0.00000 -0.00852 -0.00882 2.10744 A9 1.64742 0.00118 0.00000 0.03033 0.03068 1.67810 A10 1.52704 0.00161 0.00000 0.02844 0.02973 1.55678 A11 1.99900 0.00099 0.00000 0.00558 0.00479 2.00378 A12 1.65434 -0.00078 0.00000 0.04203 0.04309 1.69743 A13 2.10437 -0.00163 0.00000 0.04429 0.04330 2.14767 A14 1.70261 -0.00139 0.00000 0.00176 0.00102 1.70364 A15 1.97621 0.00096 0.00000 -0.00885 -0.00951 1.96671 A16 1.92079 -0.00071 0.00000 -0.00308 -0.00291 1.91789 A17 1.87674 -0.00016 0.00000 0.00605 0.00628 1.88302 A18 1.92948 0.00003 0.00000 0.00157 0.00179 1.93127 A19 1.91114 -0.00070 0.00000 0.00133 0.00136 1.91251 A20 1.84400 0.00054 0.00000 0.00404 0.00404 1.84804 A21 1.97624 0.00004 0.00000 -0.00980 -0.01016 1.96608 A22 1.92947 0.00023 0.00000 0.00222 0.00239 1.93186 A23 1.91114 -0.00024 0.00000 0.00134 0.00137 1.91251 A24 1.92097 -0.00012 0.00000 -0.00061 -0.00048 1.92048 A25 1.87653 0.00008 0.00000 0.00533 0.00541 1.88194 A26 1.84401 0.00000 0.00000 0.00248 0.00242 1.84643 A27 2.11872 -0.00029 0.00000 -0.02225 -0.02457 2.09415 A28 2.11616 0.00022 0.00000 -0.00816 -0.00850 2.10765 A29 1.64905 0.00045 0.00000 0.02760 0.02804 1.67709 A30 1.99882 0.00017 0.00000 0.00333 0.00208 2.00089 A31 1.65681 -0.00093 0.00000 0.04608 0.04684 1.70365 A32 1.70132 0.00011 0.00000 0.00698 0.00673 1.70806 A33 1.91196 0.00212 0.00000 -0.03506 -0.03503 1.87693 A34 1.88135 0.00129 0.00000 0.00319 0.00299 1.88434 A35 1.78325 -0.00072 0.00000 0.00369 0.00337 1.78662 A36 1.91468 0.00017 0.00000 -0.00735 -0.00751 1.90717 A37 2.34650 0.00061 0.00000 -0.03253 -0.03571 2.31078 A38 1.94449 -0.00010 0.00000 -0.00521 -0.00872 1.93578 A39 1.88210 -0.00238 0.00000 -0.00057 -0.00086 1.88124 A40 1.43190 0.00134 0.00000 0.11475 0.11752 1.54942 A41 1.78301 0.00047 0.00000 0.00306 0.00305 1.78606 A42 2.34538 -0.00016 0.00000 -0.04205 -0.04687 2.29851 A43 1.91437 0.00057 0.00000 -0.00626 -0.00676 1.90761 A44 1.94398 -0.00010 0.00000 -0.00562 -0.00995 1.93404 A45 1.89034 0.00013 0.00000 -0.00090 -0.00092 1.88942 A46 1.85895 0.00000 0.00000 0.00249 0.00194 1.86089 A47 1.89713 -0.00014 0.00000 0.00003 0.00028 1.89741 A48 1.89040 -0.00002 0.00000 -0.00141 -0.00131 1.88909 A49 2.02329 0.00001 0.00000 -0.00081 -0.00084 2.02244 A50 1.89706 0.00002 0.00000 0.00091 0.00109 1.89815 A51 1.58778 0.00010 0.00000 0.00289 0.00260 1.59038 A52 1.54852 0.00134 0.00000 -0.00787 -0.00760 1.54092 A53 1.86830 -0.00027 0.00000 0.00550 0.00587 1.87417 A54 1.57040 0.00263 0.00000 -0.09037 -0.09018 1.48022 A55 1.86831 -0.00046 0.00000 0.00511 0.00556 1.87387 D1 -0.00092 0.00001 0.00000 -0.00052 -0.00071 -0.00164 D2 2.95513 0.00012 0.00000 -0.00145 -0.00161 2.95352 D3 -2.95625 -0.00005 0.00000 -0.00002 -0.00021 -2.95646 D4 -0.00020 0.00006 0.00000 -0.00095 -0.00110 -0.00130 D5 0.54937 -0.00047 0.00000 0.08495 0.08444 0.63382 D6 -2.94323 -0.00008 0.00000 -0.00732 -0.00717 -2.95040 D7 -1.17078 0.00039 0.00000 0.01684 0.01673 -1.15406 D8 -2.78435 -0.00041 0.00000 0.08770 0.08721 -2.69714 D9 0.00624 -0.00001 0.00000 -0.00457 -0.00440 0.00183 D10 1.77869 0.00046 0.00000 0.01959 0.01949 1.79818 D11 -0.54723 0.00081 0.00000 -0.08207 -0.08144 -0.62867 D12 2.94205 -0.00037 0.00000 0.00274 0.00241 2.94446 D13 1.16909 0.00050 0.00000 -0.01689 -0.01630 1.15278 D14 1.62994 -0.00033 0.00000 -0.01543 -0.01640 1.61354 D15 2.78575 0.00070 0.00000 -0.08437 -0.08378 2.70197 D16 -0.00815 -0.00049 0.00000 0.00045 0.00007 -0.00809 D17 -1.78112 0.00039 0.00000 -0.01918 -0.01865 -1.79976 D18 -1.32026 -0.00044 0.00000 -0.01772 -0.01874 -1.33900 D19 0.52159 -0.00064 0.00000 0.07615 0.07548 0.59707 D20 2.69080 -0.00043 0.00000 0.06934 0.06872 2.75951 D21 -1.59198 -0.00025 0.00000 0.07584 0.07543 -1.51656 D22 -2.94594 0.00033 0.00000 -0.00556 -0.00576 -2.95170 D23 -0.77673 0.00054 0.00000 -0.01236 -0.01253 -0.78925 D24 1.22368 0.00072 0.00000 -0.00586 -0.00582 1.21786 D25 -1.19089 -0.00141 0.00000 0.01752 0.01742 -1.17347 D26 0.97832 -0.00121 0.00000 0.01072 0.01065 0.98897 D27 2.97872 -0.00103 0.00000 0.01722 0.01736 2.99609 D28 -1.35547 -0.00095 0.00000 0.01666 0.01643 -1.33903 D29 0.81374 -0.00074 0.00000 0.00985 0.00967 0.82341 D30 2.81415 -0.00056 0.00000 0.01635 0.01638 2.83052 D31 -1.01821 0.00063 0.00000 0.00931 0.00880 -1.00941 D32 -3.03511 0.00027 0.00000 0.01460 0.01450 -3.02061 D33 1.11270 -0.00011 0.00000 -0.00235 -0.00264 1.11006 D34 -0.90420 -0.00047 0.00000 0.00294 0.00306 -0.90114 D35 3.12958 0.00054 0.00000 0.01148 0.01105 3.14063 D36 1.11268 0.00018 0.00000 0.01677 0.01675 1.12943 D37 0.00153 0.00000 0.00000 0.00335 0.00330 0.00483 D38 2.16624 0.00005 0.00000 -0.00301 -0.00300 2.16324 D39 -2.09226 0.00004 0.00000 0.00207 0.00214 -2.09012 D40 -2.16294 0.00020 0.00000 0.01276 0.01274 -2.15019 D41 0.00177 0.00024 0.00000 0.00640 0.00644 0.00821 D42 2.02645 0.00023 0.00000 0.01149 0.01158 2.03803 D43 2.09557 -0.00006 0.00000 0.00616 0.00599 2.10156 D44 -2.02290 -0.00002 0.00000 -0.00020 -0.00031 -2.02321 D45 0.00178 -0.00002 0.00000 0.00489 0.00483 0.00660 D46 -0.75772 -0.00036 0.00000 0.02665 0.02690 -0.73082 D47 1.43826 0.00039 0.00000 0.01414 0.01387 1.45212 D48 -2.77884 -0.00011 0.00000 0.01888 0.01878 -2.76006 D49 -0.52447 0.00049 0.00000 -0.08200 -0.08148 -0.60595 D50 2.94614 0.00010 0.00000 0.00624 0.00641 2.95255 D51 1.19138 0.00039 0.00000 -0.02423 -0.02446 1.16692 D52 -2.69382 0.00026 0.00000 -0.07725 -0.07684 -2.77065 D53 0.77680 -0.00013 0.00000 0.01099 0.01105 0.78785 D54 -0.97797 0.00016 0.00000 -0.01948 -0.01981 -0.99779 D55 1.58897 0.00027 0.00000 -0.08278 -0.08242 1.50655 D56 -1.22360 -0.00012 0.00000 0.00546 0.00547 -1.21813 D57 -2.97837 0.00017 0.00000 -0.02501 -0.02540 -3.00376 D58 1.02001 -0.00034 0.00000 0.00182 0.00218 1.02219 D59 -1.32185 -0.00032 0.00000 0.01043 0.00918 -1.31267 D60 3.03675 -0.00042 0.00000 -0.00403 -0.00434 3.03241 D61 -1.11083 0.00002 0.00000 0.01346 0.01378 -1.09705 D62 2.83050 0.00004 0.00000 0.02208 0.02078 2.85128 D63 0.90591 -0.00006 0.00000 0.00762 0.00726 0.91317 D64 -3.12778 0.00000 0.00000 0.00035 0.00086 -3.12692 D65 0.81354 0.00002 0.00000 0.00897 0.00786 0.82141 D66 -1.11104 -0.00008 0.00000 -0.00549 -0.00566 -1.11670 D67 0.76565 0.00084 0.00000 -0.03676 -0.03737 0.72828 D68 0.03840 -0.00085 0.00000 0.00687 0.00723 0.04563 D69 -1.82962 -0.00059 0.00000 0.00151 0.00150 -1.82812 D70 -0.00096 -0.00024 0.00000 -0.00616 -0.00601 -0.00697 D71 1.68145 -0.00078 0.00000 0.14312 0.14096 1.82242 D72 -1.92944 0.00013 0.00000 -0.00644 -0.00592 -1.93536 D73 1.92757 -0.00036 0.00000 -0.00376 -0.00419 1.92338 D74 -2.67320 -0.00089 0.00000 0.14552 0.14279 -2.53041 D75 -0.00091 0.00002 0.00000 -0.00404 -0.00410 -0.00501 D76 -1.67780 0.00150 0.00000 -0.13110 -0.12979 -1.80759 D77 0.00461 0.00096 0.00000 0.01818 0.01719 0.02180 D78 2.67690 0.00188 0.00000 -0.13139 -0.12969 2.54721 D79 0.42957 -0.00010 0.00000 -0.00251 -0.00324 0.42633 D80 1.98227 0.00133 0.00000 -0.00979 -0.01032 1.97194 D81 -1.56292 -0.00127 0.00000 -0.00502 -0.00527 -1.56819 D82 -0.01022 0.00016 0.00000 -0.01230 -0.01236 -0.02258 D83 1.92883 -0.00286 0.00000 0.09887 0.09953 2.02836 D84 -2.80166 -0.00143 0.00000 0.09159 0.09245 -2.70921 D85 2.20590 -0.00084 0.00000 0.08529 0.08350 2.28940 D86 -1.40511 0.00109 0.00000 -0.04415 -0.04351 -1.44862 D87 -1.98144 0.00206 0.00000 0.02034 0.02104 -1.96039 D88 0.01166 -0.00019 0.00000 0.01870 0.01887 0.03053 D89 2.79874 0.00044 0.00000 -0.10489 -0.10648 2.69226 D90 -2.65449 0.00029 0.00000 0.02299 0.02279 -2.63170 D91 2.04697 -0.00023 0.00000 0.02248 0.02255 2.06951 D92 1.59868 0.00025 0.00000 0.02380 0.02377 1.62245 D93 0.01695 -0.00027 0.00000 0.02328 0.02352 0.04047 D94 -0.44249 0.00030 0.00000 0.02140 0.02131 -0.42118 D95 -2.02422 -0.00022 0.00000 0.02089 0.02107 -2.00316 D96 -0.01748 0.00028 0.00000 -0.02564 -0.02595 -0.04343 D97 -2.04745 0.00014 0.00000 -0.02518 -0.02524 -2.07269 D98 2.02374 0.00013 0.00000 -0.02383 -0.02404 1.99971 Item Value Threshold Converged? Maximum Force 0.018836 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 0.136413 0.001800 NO RMS Displacement 0.028109 0.001200 NO Predicted change in Energy= 4.293407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011798 1.579114 0.014433 2 6 0 0.015261 0.167628 0.007848 3 6 0 -0.922229 -0.484919 0.793267 4 6 0 -1.318836 0.089293 2.129834 5 6 0 -1.320063 1.630190 2.137854 6 6 0 -0.930629 2.218207 0.804740 7 1 0 0.606524 2.126970 -0.709301 8 1 0 0.611982 -0.369917 -0.722066 9 1 0 -1.086873 -1.556922 0.689238 10 1 0 -2.311222 -0.304205 2.429955 11 1 0 -2.309752 2.019305 2.449940 12 1 0 -1.097674 3.291615 0.715233 13 1 0 -0.597771 1.998808 2.895922 14 1 0 -0.601053 -0.286028 2.888688 15 6 0 -2.629901 0.170013 -0.298292 16 6 0 -2.631076 1.565628 -0.299010 17 6 0 -4.373624 0.867618 1.045000 18 8 0 -3.697360 -0.296850 0.501134 19 1 0 -2.366079 -0.552974 -1.044529 20 1 0 -2.381658 2.279644 -1.061131 21 1 0 -5.410193 0.864225 0.682051 22 8 0 -3.703188 2.032117 0.494491 23 1 0 -4.247866 0.870590 2.135294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411506 0.000000 3 C 2.395667 1.386214 0.000000 4 C 2.909481 2.507744 1.507789 0.000000 5 C 2.507067 2.908454 2.537690 1.540918 0.000000 6 C 1.386072 2.394707 2.703164 2.537491 1.508184 7 H 1.085189 2.168621 3.378870 3.989967 3.473445 8 H 2.168265 1.085267 2.159459 3.474517 3.989031 9 H 3.390746 2.157096 1.089550 2.199806 3.508639 10 H 3.844224 3.391423 2.154230 1.108937 2.193080 11 H 3.393385 3.846844 3.307707 2.193018 1.108283 12 H 2.157477 3.390916 3.781413 3.507831 2.198555 13 H 2.975012 3.474191 3.270371 2.180155 1.110069 14 H 3.480759 2.980752 2.129202 1.109927 2.180050 15 C 3.010305 2.662820 2.129925 2.760653 3.127715 16 C 2.661430 3.008598 2.884089 3.130627 2.767893 17 C 4.560726 4.563769 3.715488 3.333824 3.331678 18 O 4.184969 3.773940 2.796795 2.908461 3.470428 19 H 3.364744 2.701397 2.338126 3.403793 3.998489 20 H 2.715918 3.368761 3.634767 4.013662 3.432532 21 H 5.509516 5.511384 4.687684 4.408605 4.408540 22 O 3.773166 4.188078 3.762774 3.483396 2.922579 23 H 4.810903 4.816060 3.833836 3.031447 3.024735 6 7 8 9 10 6 C 0.000000 7 H 2.159510 0.000000 8 H 3.377747 2.496926 0.000000 9 H 3.780126 4.288888 2.507362 0.000000 10 H 3.303017 4.927350 4.299381 2.469499 0.000000 11 H 2.155974 4.300821 4.930166 4.169521 2.323596 12 H 1.090009 2.507984 4.289005 4.848619 4.164480 13 H 2.128843 3.803207 4.490456 4.213299 2.908076 14 H 3.274547 4.497369 3.809991 2.586266 1.770718 15 C 2.880851 3.804347 3.313746 2.517628 2.787431 16 C 2.129705 3.311419 3.800360 3.620982 3.323527 17 C 3.706215 5.428206 5.432337 4.099719 2.746775 18 O 3.751331 5.085614 4.480177 2.904790 2.375243 19 H 3.627638 4.016323 3.001057 2.377021 3.483811 20 H 2.364473 3.012694 4.012109 4.411291 4.343836 21 H 4.681326 6.303275 6.305652 4.955109 3.744866 22 O 2.796062 4.475682 5.086302 4.445697 3.337962 23 H 3.819752 5.765007 5.772476 4.239784 2.284198 11 12 13 14 15 11 H 0.000000 12 H 2.469234 0.000000 13 H 1.769237 2.583923 0.000000 14 H 2.902880 4.215456 2.284850 0.000000 15 C 3.327936 3.622065 4.204408 3.805396 0.000000 16 C 2.804603 2.521715 3.811767 4.208449 1.395616 17 C 2.749510 4.088565 4.354603 4.354581 2.309039 18 O 3.329845 4.436360 4.540099 3.909942 1.412980 19 H 4.339482 4.414349 5.016539 4.319349 1.071999 20 H 3.521443 2.414160 4.349642 5.035305 2.257009 21 H 3.751317 4.948853 5.417371 5.414810 3.028701 22 O 2.401168 2.902373 3.925760 4.552935 2.290826 23 H 2.274826 4.219200 3.895462 3.899309 3.005155 16 17 18 19 20 16 C 0.000000 17 C 2.308692 0.000000 18 O 2.290418 1.452277 0.000000 19 H 2.261525 3.227143 2.055963 0.000000 20 H 1.073711 3.224521 3.287866 2.832709 0.000000 21 H 3.029511 1.098280 2.077168 3.775733 3.770161 22 O 1.413039 1.452103 2.328983 3.292284 2.056129 23 H 3.003818 1.097526 2.082414 3.959663 3.960466 21 22 23 21 H 0.000000 22 O 2.076781 0.000000 23 H 1.860903 2.082799 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021423 0.718908 -0.685069 2 6 0 2.026231 -0.692497 -0.701253 3 6 0 1.091410 -1.351284 0.082135 4 6 0 0.697715 -0.786554 1.423594 5 6 0 0.695023 0.754251 1.442088 6 6 0 1.080432 1.351693 0.111998 7 1 0 2.613742 1.272252 -1.406598 8 1 0 2.621576 -1.224484 -1.436344 9 1 0 0.927531 -2.422716 -0.028751 10 1 0 -0.293509 -1.183056 1.723599 11 1 0 -0.294229 1.140265 1.759369 12 1 0 0.912121 2.425519 0.030219 13 1 0 1.418922 1.118420 2.200773 14 1 0 1.417825 -1.166316 2.178021 15 6 0 -0.619717 -0.690630 -1.000529 16 6 0 -0.622240 0.704956 -0.991761 17 6 0 -2.360624 -0.003879 0.351977 18 8 0 -1.684649 -1.163960 -0.201536 19 1 0 -0.357133 -1.408271 -1.752342 20 1 0 -0.375488 1.424377 -1.749654 21 1 0 -3.398127 -0.005824 -0.008306 22 8 0 -1.692740 1.164991 -0.192338 23 1 0 -2.232042 -0.008189 1.441936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9065681 1.1037732 1.0276575 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8260825985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003223 -0.000015 -0.000482 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527138028849E-02 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003283698 -0.007544719 -0.004151183 2 6 0.003323914 0.007379668 -0.003884045 3 6 -0.003598146 -0.002437572 0.002994772 4 6 -0.000028321 -0.000082780 0.000656001 5 6 0.000040824 -0.000129494 0.000371663 6 6 -0.004098689 0.003062530 0.003032531 7 1 0.000418183 -0.000084919 0.000236159 8 1 0.000450405 0.000059228 0.000279072 9 1 0.000336716 -0.000498509 0.000405782 10 1 0.000211915 0.000104799 0.000088640 11 1 -0.000009624 -0.000077789 -0.000121395 12 1 0.000053281 0.000230945 0.000026601 13 1 -0.000060503 -0.000016693 0.000141034 14 1 -0.000108153 -0.000018142 0.000165492 15 6 0.000686329 -0.006768639 0.001107913 16 6 0.000863532 0.006827902 0.000068058 17 6 -0.000045678 0.000038826 0.000268711 18 8 -0.001017543 -0.000162230 0.000009520 19 1 -0.000304540 -0.000190585 -0.001639433 20 1 0.000456325 0.000227166 -0.000342851 21 1 0.000017786 -0.000016235 0.000002688 22 8 -0.000886630 0.000077518 0.000295427 23 1 0.000014920 0.000019722 -0.000011158 ------------------------------------------------------------------- Cartesian Forces: Max 0.007544719 RMS 0.002189260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006359778 RMS 0.000875370 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05123 0.00173 0.00258 0.00386 0.00450 Eigenvalues --- 0.00712 0.00914 0.00989 0.01059 0.01418 Eigenvalues --- 0.01500 0.01728 0.01918 0.02247 0.02294 Eigenvalues --- 0.02400 0.02573 0.02816 0.02904 0.03093 Eigenvalues --- 0.03180 0.03871 0.04384 0.04600 0.04722 Eigenvalues --- 0.04936 0.05191 0.05334 0.06336 0.06883 Eigenvalues --- 0.07384 0.07782 0.08075 0.08221 0.09500 Eigenvalues --- 0.10144 0.10297 0.10505 0.13035 0.17194 Eigenvalues --- 0.21043 0.22594 0.22979 0.23406 0.23909 Eigenvalues --- 0.24929 0.25117 0.25484 0.26294 0.26508 Eigenvalues --- 0.26764 0.27191 0.27562 0.28888 0.30939 Eigenvalues --- 0.31394 0.32246 0.34460 0.36217 0.41269 Eigenvalues --- 0.52233 0.53685 0.61379 Eigenvectors required to have negative eigenvalues: R17 R8 D78 D74 D83 1 0.56702 0.43522 0.18110 -0.17955 -0.16199 D71 D76 D84 D89 A54 1 -0.15872 0.15104 -0.14192 0.14128 0.14113 RFO step: Lambda0=1.554258927D-04 Lambda=-4.67883043D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00771613 RMS(Int)= 0.00005321 Iteration 2 RMS(Cart)= 0.00005295 RMS(Int)= 0.00002589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66736 -0.00409 0.00000 -0.01043 -0.01038 2.65698 R2 2.61930 0.00636 0.00000 0.00774 0.00776 2.62705 R3 2.05071 0.00003 0.00000 0.00035 0.00035 2.05106 R4 2.61956 0.00619 0.00000 0.00706 0.00709 2.62665 R5 2.05086 0.00003 0.00000 0.00027 0.00027 2.05113 R6 2.84931 0.00070 0.00000 -0.00050 -0.00052 2.84879 R7 2.05895 0.00044 0.00000 0.00015 0.00016 2.05911 R8 4.02497 -0.00041 0.00000 0.03156 0.03154 4.05652 R9 4.41842 0.00033 0.00000 0.04523 0.04523 4.46365 R10 2.91191 0.00039 0.00000 0.00009 0.00008 2.91200 R11 2.09559 0.00009 0.00000 -0.00072 -0.00073 2.09486 R12 2.09746 0.00005 0.00000 0.00030 0.00030 2.09776 R13 2.85005 0.00064 0.00000 -0.00105 -0.00106 2.84900 R14 2.09435 -0.00005 0.00000 0.00053 0.00053 2.09488 R15 2.09773 0.00005 0.00000 0.00012 0.00012 2.09785 R16 2.05982 0.00022 0.00000 -0.00063 -0.00063 2.05919 R17 4.02456 -0.00072 0.00000 0.02901 0.02898 4.05354 R18 4.49192 0.00032 0.00000 0.07113 0.07112 4.56304 R19 4.48856 0.00041 0.00000 0.03744 0.03746 4.52602 R20 2.63733 0.00539 0.00000 0.00897 0.00892 2.64625 R21 2.67015 0.00040 0.00000 -0.00097 -0.00095 2.66919 R22 2.02578 0.00081 0.00000 0.00247 0.00245 2.02824 R23 2.02902 0.00050 0.00000 -0.00032 -0.00032 2.02870 R24 2.67026 0.00068 0.00000 -0.00064 -0.00064 2.66961 R25 2.74441 0.00077 0.00000 0.00017 0.00017 2.74458 R26 2.07545 -0.00002 0.00000 -0.00014 -0.00014 2.07531 R27 2.74408 0.00079 0.00000 0.00018 0.00018 2.74426 R28 2.07402 -0.00001 0.00000 0.00008 0.00008 2.07411 A1 2.05489 0.00012 0.00000 0.00419 0.00413 2.05901 A2 2.09484 -0.00017 0.00000 0.00198 0.00196 2.09680 A3 2.11778 0.00014 0.00000 -0.00330 -0.00334 2.11444 A4 2.05605 0.00013 0.00000 0.00317 0.00312 2.05917 A5 2.09415 -0.00018 0.00000 0.00258 0.00255 2.09671 A6 2.11737 0.00011 0.00000 -0.00291 -0.00296 2.11441 A7 2.09540 -0.00022 0.00000 0.00338 0.00331 2.09871 A8 2.10744 0.00020 0.00000 -0.00105 -0.00101 2.10643 A9 1.67810 0.00004 0.00000 -0.01033 -0.01032 1.66778 A10 1.55678 -0.00004 0.00000 -0.01413 -0.01411 1.54266 A11 2.00378 0.00000 0.00000 -0.00062 -0.00060 2.00318 A12 1.69743 0.00002 0.00000 -0.00224 -0.00223 1.69521 A13 2.14767 0.00023 0.00000 -0.00425 -0.00426 2.14340 A14 1.70364 -0.00003 0.00000 0.00890 0.00890 1.71253 A15 1.96671 0.00015 0.00000 0.00223 0.00222 1.96892 A16 1.91789 -0.00003 0.00000 -0.00021 -0.00022 1.91766 A17 1.88302 0.00005 0.00000 0.00091 0.00092 1.88394 A18 1.93127 -0.00001 0.00000 -0.00111 -0.00109 1.93018 A19 1.91251 -0.00021 0.00000 -0.00015 -0.00015 1.91236 A20 1.84804 0.00004 0.00000 -0.00189 -0.00188 1.84615 A21 1.96608 0.00040 0.00000 0.00311 0.00307 1.96916 A22 1.93186 0.00003 0.00000 -0.00170 -0.00169 1.93017 A23 1.91251 -0.00033 0.00000 -0.00042 -0.00042 1.91209 A24 1.92048 -0.00023 0.00000 -0.00228 -0.00226 1.91822 A25 1.88194 0.00004 0.00000 0.00147 0.00148 1.88342 A26 1.84643 0.00007 0.00000 -0.00031 -0.00032 1.84611 A27 2.09415 -0.00036 0.00000 0.00389 0.00379 2.09794 A28 2.10765 0.00027 0.00000 -0.00117 -0.00116 2.10650 A29 1.67709 0.00008 0.00000 -0.00889 -0.00887 1.66823 A30 2.00089 0.00009 0.00000 0.00235 0.00235 2.00324 A31 1.70365 0.00009 0.00000 -0.00770 -0.00768 1.69598 A32 1.70806 -0.00019 0.00000 0.00486 0.00484 1.71290 A33 1.87693 0.00010 0.00000 0.00397 0.00395 1.88087 A34 1.88434 -0.00028 0.00000 -0.00404 -0.00404 1.88030 A35 1.78662 0.00039 0.00000 0.00528 0.00528 1.79189 A36 1.90717 -0.00049 0.00000 -0.00122 -0.00121 1.90596 A37 2.31078 -0.00012 0.00000 -0.00803 -0.00807 2.30271 A38 1.93578 0.00054 0.00000 0.00447 0.00445 1.94022 A39 1.88124 -0.00042 0.00000 0.00041 0.00039 1.88163 A40 1.54942 0.00012 0.00000 -0.01826 -0.01823 1.53119 A41 1.78606 0.00059 0.00000 0.00601 0.00601 1.79207 A42 2.29851 0.00016 0.00000 0.00339 0.00328 2.30179 A43 1.90761 -0.00066 0.00000 -0.00143 -0.00143 1.90618 A44 1.93404 0.00046 0.00000 0.00624 0.00624 1.94028 A45 1.88942 -0.00025 0.00000 -0.00081 -0.00080 1.88861 A46 1.86089 0.00097 0.00000 0.00089 0.00088 1.86177 A47 1.89741 -0.00017 0.00000 0.00029 0.00029 1.89771 A48 1.88909 -0.00018 0.00000 -0.00040 -0.00041 1.88868 A49 2.02244 0.00007 0.00000 0.00029 0.00028 2.02273 A50 1.89815 -0.00034 0.00000 -0.00019 -0.00018 1.89797 A51 1.59038 -0.00021 0.00000 -0.00892 -0.00890 1.58149 A52 1.54092 -0.00003 0.00000 -0.01196 -0.01195 1.52897 A53 1.87417 0.00010 0.00000 0.00056 0.00049 1.87465 A54 1.48022 -0.00039 0.00000 -0.01118 -0.01116 1.46906 A55 1.87387 0.00008 0.00000 0.00058 0.00055 1.87441 D1 -0.00164 0.00008 0.00000 0.00134 0.00134 -0.00029 D2 2.95352 0.00048 0.00000 0.01781 0.01787 2.97139 D3 -2.95646 -0.00045 0.00000 -0.01520 -0.01527 -2.97173 D4 -0.00130 -0.00005 0.00000 0.00126 0.00126 -0.00004 D5 0.63382 -0.00039 0.00000 -0.01981 -0.01984 0.61397 D6 -2.95040 -0.00035 0.00000 -0.00603 -0.00607 -2.95647 D7 -1.15406 -0.00046 0.00000 -0.00619 -0.00621 -1.16027 D8 -2.69714 0.00012 0.00000 -0.00243 -0.00245 -2.69958 D9 0.00183 0.00015 0.00000 0.01135 0.01132 0.01316 D10 1.79818 0.00004 0.00000 0.01120 0.01118 1.80936 D11 -0.62867 0.00020 0.00000 0.01578 0.01581 -0.61287 D12 2.94446 0.00025 0.00000 0.01136 0.01138 2.95584 D13 1.15278 0.00020 0.00000 0.00758 0.00758 1.16037 D14 1.61354 0.00036 0.00000 0.00174 0.00178 1.61532 D15 2.70197 -0.00017 0.00000 -0.00154 -0.00153 2.70044 D16 -0.00809 -0.00013 0.00000 -0.00597 -0.00595 -0.01404 D17 -1.79976 -0.00017 0.00000 -0.00975 -0.00975 -1.80951 D18 -1.33900 -0.00002 0.00000 -0.01559 -0.01556 -1.35456 D19 0.59707 -0.00023 0.00000 -0.01414 -0.01415 0.58292 D20 2.75951 -0.00016 0.00000 -0.01414 -0.01414 2.74537 D21 -1.51656 -0.00010 0.00000 -0.01598 -0.01599 -1.53254 D22 -2.95170 -0.00022 0.00000 -0.01014 -0.01014 -2.96184 D23 -0.78925 -0.00015 0.00000 -0.01014 -0.01014 -0.79939 D24 1.21786 -0.00009 0.00000 -0.01198 -0.01198 1.20588 D25 -1.17347 -0.00024 0.00000 -0.00139 -0.00138 -1.17485 D26 0.98897 -0.00017 0.00000 -0.00139 -0.00138 0.98759 D27 2.99609 -0.00011 0.00000 -0.00323 -0.00322 2.99287 D28 -1.33903 -0.00017 0.00000 0.00729 0.00725 -1.33178 D29 0.82341 -0.00010 0.00000 0.00730 0.00726 0.83067 D30 2.83052 -0.00004 0.00000 0.00545 0.00542 2.83594 D31 -1.00941 0.00004 0.00000 -0.00753 -0.00753 -1.01694 D32 -3.02061 0.00052 0.00000 -0.00701 -0.00700 -3.02761 D33 1.11006 -0.00017 0.00000 -0.00673 -0.00674 1.10331 D34 -0.90114 0.00031 0.00000 -0.00621 -0.00622 -0.90736 D35 3.14063 -0.00017 0.00000 -0.00600 -0.00598 3.13464 D36 1.12943 0.00031 0.00000 -0.00547 -0.00546 1.12397 D37 0.00483 0.00006 0.00000 -0.00320 -0.00320 0.00163 D38 2.16324 0.00007 0.00000 -0.00517 -0.00518 2.15806 D39 -2.09012 -0.00003 0.00000 -0.00680 -0.00680 -2.09692 D40 -2.15019 0.00000 0.00000 -0.00372 -0.00371 -2.15390 D41 0.00821 0.00001 0.00000 -0.00569 -0.00569 0.00253 D42 2.03803 -0.00009 0.00000 -0.00732 -0.00731 2.03073 D43 2.10156 0.00008 0.00000 -0.00069 -0.00069 2.10087 D44 -2.02321 0.00009 0.00000 -0.00266 -0.00267 -2.02589 D45 0.00660 -0.00001 0.00000 -0.00429 -0.00429 0.00232 D46 -0.73082 0.00002 0.00000 -0.00120 -0.00120 -0.73202 D47 1.45212 0.00018 0.00000 0.00073 0.00070 1.45283 D48 -2.76006 -0.00005 0.00000 -0.00114 -0.00115 -2.76122 D49 -0.60595 0.00026 0.00000 0.02041 0.02041 -0.58553 D50 2.95255 0.00017 0.00000 0.00832 0.00830 2.96086 D51 1.16692 0.00032 0.00000 0.00614 0.00614 1.17306 D52 -2.77065 0.00011 0.00000 0.02208 0.02209 -2.74856 D53 0.78785 0.00002 0.00000 0.00999 0.00998 0.79783 D54 -0.99779 0.00017 0.00000 0.00781 0.00781 -0.98997 D55 1.50655 0.00012 0.00000 0.02283 0.02284 1.52940 D56 -1.21813 0.00004 0.00000 0.01075 0.01073 -1.20740 D57 -3.00376 0.00019 0.00000 0.00856 0.00856 -2.99520 D58 1.02219 -0.00007 0.00000 -0.00582 -0.00583 1.01636 D59 -1.31267 -0.00018 0.00000 -0.00188 -0.00192 -1.31459 D60 3.03241 -0.00071 0.00000 -0.00452 -0.00452 3.02789 D61 -1.09705 0.00026 0.00000 -0.00627 -0.00629 -1.10333 D62 2.85128 0.00015 0.00000 -0.00232 -0.00238 2.84890 D63 0.91317 -0.00038 0.00000 -0.00496 -0.00498 0.90819 D64 -3.12692 0.00018 0.00000 -0.00805 -0.00805 -3.13497 D65 0.82141 0.00008 0.00000 -0.00410 -0.00414 0.81726 D66 -1.11670 -0.00045 0.00000 -0.00674 -0.00674 -1.12344 D67 0.72828 0.00015 0.00000 0.00571 0.00577 0.73404 D68 0.04563 0.00036 0.00000 -0.00383 -0.00381 0.04182 D69 -1.82812 0.00025 0.00000 -0.00448 -0.00453 -1.83265 D70 -0.00697 0.00001 0.00000 0.00727 0.00726 0.00029 D71 1.82242 -0.00016 0.00000 -0.01696 -0.01700 1.80542 D72 -1.93536 -0.00016 0.00000 0.00077 0.00077 -1.93459 D73 1.92338 0.00008 0.00000 0.01082 0.01081 1.93420 D74 -2.53041 -0.00008 0.00000 -0.01341 -0.01344 -2.54385 D75 -0.00501 -0.00008 0.00000 0.00432 0.00433 -0.00068 D76 -1.80759 0.00007 0.00000 0.00296 0.00297 -1.80461 D77 0.02180 -0.00009 0.00000 -0.02127 -0.02128 0.00052 D78 2.54721 -0.00010 0.00000 -0.00354 -0.00351 2.54370 D79 0.42633 -0.00016 0.00000 0.00141 0.00139 0.42772 D80 1.97194 -0.00026 0.00000 -0.01391 -0.01391 1.95804 D81 -1.56819 0.00016 0.00000 0.00392 0.00390 -1.56429 D82 -0.02258 0.00006 0.00000 -0.01140 -0.01140 -0.03398 D83 2.02836 0.00033 0.00000 0.01409 0.01413 2.04249 D84 -2.70921 0.00023 0.00000 -0.00123 -0.00117 -2.71038 D85 2.28940 -0.00008 0.00000 -0.00119 -0.00123 2.28816 D86 -1.44862 -0.00034 0.00000 -0.01063 -0.01067 -1.45929 D87 -1.96039 0.00052 0.00000 0.00175 0.00176 -1.95863 D88 0.03053 0.00007 0.00000 0.00453 0.00453 0.03506 D89 2.69226 0.00005 0.00000 0.01790 0.01789 2.71015 D90 -2.63170 -0.00005 0.00000 0.00041 0.00042 -2.63128 D91 2.06951 0.00018 0.00000 0.01351 0.01351 2.08302 D92 1.62245 -0.00022 0.00000 0.00082 0.00084 1.62329 D93 0.04047 0.00001 0.00000 0.01392 0.01393 0.05441 D94 -0.42118 -0.00025 0.00000 0.00042 0.00043 -0.42075 D95 -2.00316 -0.00002 0.00000 0.01352 0.01352 -1.98963 D96 -0.04343 -0.00007 0.00000 -0.01136 -0.01137 -0.05480 D97 -2.07269 -0.00019 0.00000 -0.01069 -0.01068 -2.08337 D98 1.99971 0.00008 0.00000 -0.01064 -0.01064 1.98907 Item Value Threshold Converged? Maximum Force 0.006360 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.033938 0.001800 NO RMS Displacement 0.007715 0.001200 NO Predicted change in Energy=-1.602571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011394 1.574104 0.006160 2 6 0 0.013393 0.168100 0.001852 3 6 0 -0.916567 -0.487827 0.799936 4 6 0 -1.316747 0.091968 2.132711 5 6 0 -1.317956 1.632921 2.137734 6 6 0 -0.920874 2.222391 0.808154 7 1 0 0.608799 2.122112 -0.715530 8 1 0 0.612369 -0.373708 -0.723262 9 1 0 -1.072617 -1.561945 0.703887 10 1 0 -2.309956 -0.299658 2.431123 11 1 0 -2.311029 2.021027 2.441203 12 1 0 -1.079715 3.296752 0.719208 13 1 0 -0.602970 2.002562 2.902297 14 1 0 -0.603043 -0.281796 2.896401 15 6 0 -2.637011 0.168407 -0.303419 16 6 0 -2.638370 1.568734 -0.298258 17 6 0 -4.379069 0.862189 1.044151 18 8 0 -3.709421 -0.300150 0.487454 19 1 0 -2.372081 -0.545836 -1.059486 20 1 0 -2.374947 2.288476 -1.049975 21 1 0 -5.418420 0.862089 0.689460 22 8 0 -3.712308 2.029731 0.495376 23 1 0 -4.244338 0.858507 2.133414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406013 0.000000 3 C 2.396405 1.389965 0.000000 4 C 2.912543 2.513090 1.507513 0.000000 5 C 2.512815 2.912075 2.539368 1.540962 0.000000 6 C 1.390177 2.396474 2.710234 2.539659 1.507625 7 H 1.085376 2.165020 3.381592 3.992704 3.477472 8 H 2.164995 1.085412 2.161204 3.477776 3.992244 9 H 3.390680 2.159936 1.089635 2.199219 3.510453 10 H 3.844489 3.393833 2.153535 1.108551 2.192031 11 H 3.394528 3.845349 3.306453 2.192039 1.108564 12 H 2.160202 3.390863 3.788955 3.510672 2.199388 13 H 2.991426 3.486795 3.274188 2.179934 1.110134 14 H 3.489326 2.993461 2.129768 1.110088 2.180096 15 C 3.014278 2.667926 2.146617 2.771943 3.137505 16 C 2.667199 3.013916 2.898290 3.136421 2.771583 17 C 4.567320 4.567479 3.724393 3.340063 3.340713 18 O 4.193917 3.783439 2.816541 2.930105 3.489884 19 H 3.363139 2.706775 2.362062 3.422082 4.010035 20 H 2.705618 3.362514 3.641003 4.009229 3.421764 21 H 5.518763 5.518969 4.701188 4.415856 4.416502 22 O 3.783237 4.194053 3.774523 3.489198 2.930481 23 H 4.811293 4.811287 3.829470 3.026280 3.027118 6 7 8 9 10 6 C 0.000000 7 H 2.161381 0.000000 8 H 3.381686 2.495835 0.000000 9 H 3.788812 4.291175 2.507556 0.000000 10 H 3.305194 4.928035 4.300653 2.471381 0.000000 11 H 2.154049 4.301230 4.928981 4.170086 2.320707 12 H 1.089676 2.507854 4.291404 4.858726 4.168730 13 H 2.129513 3.817244 4.502043 4.214177 2.904483 14 H 3.276087 4.504818 3.819377 2.581937 1.769280 15 C 2.898201 3.810785 3.320938 2.540888 2.793524 16 C 2.145043 3.320309 3.810645 3.641020 3.323894 17 C 3.723567 5.437160 5.437430 4.113980 2.748602 18 O 3.773864 5.095248 4.488777 2.931161 2.395069 19 H 3.641039 4.015209 3.008258 2.414657 3.499831 20 H 2.360368 3.007037 4.014725 4.426944 4.338283 21 H 4.700259 6.315776 6.316122 4.976159 3.747746 22 O 2.815502 4.488518 5.095530 4.462240 3.337628 23 H 3.829087 5.767679 5.767717 4.238154 2.274162 11 12 13 14 15 11 H 0.000000 12 H 2.471614 0.000000 13 H 1.769298 2.582264 0.000000 14 H 2.903002 4.215850 2.284367 0.000000 15 C 3.327374 3.641083 4.216405 3.818188 0.000000 16 C 2.795777 2.539821 3.817672 4.215788 1.400338 17 C 2.751626 4.113201 4.360285 4.358659 2.309122 18 O 3.340732 4.461700 4.558946 3.931023 1.412476 19 H 4.341352 4.427127 5.031880 4.341458 1.073298 20 H 3.501990 2.413349 4.340749 5.031881 2.262900 21 H 3.750682 4.975222 5.420875 5.419126 3.033685 22 O 2.397894 2.930186 3.932174 4.558027 2.293222 23 H 2.276811 4.237907 3.893534 3.891204 2.999649 16 17 18 19 20 16 C 0.000000 17 C 2.308961 0.000000 18 O 2.292863 1.452367 0.000000 19 H 2.263136 3.230452 2.059579 0.000000 20 H 1.073544 3.230504 3.293249 2.834329 0.000000 21 H 3.033746 1.098206 2.076604 3.784343 3.784567 22 O 1.412698 1.452198 2.329896 3.293532 2.059998 23 H 2.999431 1.097571 2.082740 3.958805 3.958964 21 22 23 21 H 0.000000 22 O 2.076506 0.000000 23 H 1.861044 2.082785 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023042 0.703014 -0.703369 2 6 0 2.023257 -0.702999 -0.703043 3 6 0 1.096262 -1.355109 0.101590 4 6 0 0.703120 -0.770416 1.434320 5 6 0 0.703868 0.770546 1.434259 6 6 0 1.095394 1.355125 0.100877 7 1 0 2.617713 1.247880 -1.429682 8 1 0 2.618115 -1.247954 -1.429188 9 1 0 0.938411 -2.429338 0.009828 10 1 0 -0.289156 -1.159793 1.738716 11 1 0 -0.287271 1.160912 1.741135 12 1 0 0.937482 2.429388 0.009136 13 1 0 1.422926 1.141798 2.194209 14 1 0 1.419960 -1.142566 2.195858 15 6 0 -0.628559 -0.700331 -0.995781 16 6 0 -0.628137 0.700006 -0.995239 17 6 0 -2.363350 0.000102 0.357710 18 8 0 -1.697802 -1.164915 -0.198303 19 1 0 -0.368106 -1.417399 -1.750729 20 1 0 -0.367371 1.416930 -1.750565 21 1 0 -3.404367 0.000153 0.007939 22 8 0 -1.697728 1.164981 -0.198063 23 1 0 -2.223471 -0.000160 1.446331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003686 1.0972892 1.0226074 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3410032517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004888 -0.001155 0.001017 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543261230484E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130711 0.000752957 0.000024034 2 6 0.000224900 -0.000680473 -0.000026646 3 6 0.000199028 -0.000235353 0.000406112 4 6 0.000008446 0.000033904 -0.000121178 5 6 0.000024884 0.000010938 -0.000063748 6 6 0.000282250 0.000097442 0.000416490 7 1 -0.000026746 0.000013615 -0.000062657 8 1 -0.000027156 -0.000009276 -0.000060763 9 1 -0.000068140 0.000030582 -0.000048543 10 1 -0.000030979 -0.000005156 0.000052715 11 1 -0.000009541 -0.000005836 -0.000004532 12 1 -0.000074945 -0.000061572 -0.000054870 13 1 -0.000006965 0.000015174 0.000004793 14 1 0.000005410 -0.000006688 -0.000008377 15 6 -0.000540326 0.000176749 -0.000170878 16 6 -0.000513855 -0.000000529 -0.000336818 17 6 0.000018083 -0.000037181 0.000078731 18 8 0.000056730 -0.000046096 -0.000009617 19 1 0.000125927 -0.000010173 0.000009429 20 1 0.000032989 -0.000030873 0.000059641 21 1 -0.000005404 -0.000000782 0.000002491 22 8 0.000191062 -0.000005025 -0.000081855 23 1 0.000003637 0.000003652 -0.000003955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752957 RMS 0.000189753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649317 RMS 0.000072235 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05301 0.00175 0.00269 0.00380 0.00457 Eigenvalues --- 0.00767 0.00915 0.01021 0.01060 0.01433 Eigenvalues --- 0.01540 0.01719 0.01920 0.02250 0.02292 Eigenvalues --- 0.02401 0.02576 0.02817 0.02905 0.03093 Eigenvalues --- 0.03180 0.03870 0.04388 0.04600 0.04722 Eigenvalues --- 0.04940 0.05191 0.05334 0.06339 0.06883 Eigenvalues --- 0.07386 0.07782 0.08076 0.08221 0.09502 Eigenvalues --- 0.10154 0.10299 0.10502 0.13038 0.17212 Eigenvalues --- 0.21039 0.22595 0.22979 0.23406 0.23908 Eigenvalues --- 0.24929 0.25117 0.25482 0.26298 0.26506 Eigenvalues --- 0.26765 0.27189 0.27563 0.28887 0.30939 Eigenvalues --- 0.31403 0.32249 0.34477 0.36250 0.41310 Eigenvalues --- 0.52235 0.53694 0.61338 Eigenvectors required to have negative eigenvalues: R17 R8 D74 D78 D71 1 -0.56732 -0.43836 0.17912 -0.17369 0.15988 D83 R9 D76 D89 D84 1 0.15183 -0.14941 -0.14570 -0.14380 0.13939 RFO step: Lambda0=5.347289392D-06 Lambda=-5.25002818D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163214 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65698 0.00065 0.00000 0.00063 0.00063 2.65761 R2 2.62705 0.00005 0.00000 0.00102 0.00102 2.62808 R3 2.05106 0.00003 0.00000 -0.00008 -0.00008 2.05099 R4 2.62665 0.00015 0.00000 0.00123 0.00123 2.62788 R5 2.05113 0.00003 0.00000 -0.00011 -0.00011 2.05102 R6 2.84879 -0.00001 0.00000 -0.00016 -0.00016 2.84862 R7 2.05911 -0.00004 0.00000 -0.00007 -0.00007 2.05904 R8 4.05652 0.00028 0.00000 -0.00372 -0.00373 4.05279 R9 4.46365 0.00011 0.00000 -0.00063 -0.00063 4.46302 R10 2.91200 0.00007 0.00000 0.00000 0.00000 2.91200 R11 2.09486 0.00003 0.00000 0.00007 0.00007 2.09493 R12 2.09776 0.00000 0.00000 0.00007 0.00007 2.09783 R13 2.84900 -0.00005 0.00000 -0.00025 -0.00024 2.84875 R14 2.09488 0.00001 0.00000 0.00003 0.00003 2.09491 R15 2.09785 0.00000 0.00000 -0.00002 -0.00002 2.09783 R16 2.05919 -0.00005 0.00000 -0.00014 -0.00014 2.05905 R17 4.05354 0.00041 0.00000 -0.00378 -0.00378 4.04976 R18 4.56304 0.00003 0.00000 -0.00355 -0.00355 4.55949 R19 4.52602 -0.00001 0.00000 0.00412 0.00412 4.53014 R20 2.64625 0.00005 0.00000 0.00100 0.00100 2.64725 R21 2.66919 -0.00002 0.00000 -0.00031 -0.00031 2.66888 R22 2.02824 0.00002 0.00000 0.00016 0.00016 2.02840 R23 2.02870 -0.00005 0.00000 -0.00013 -0.00013 2.02857 R24 2.66961 -0.00017 0.00000 -0.00045 -0.00045 2.66916 R25 2.74458 -0.00001 0.00000 0.00005 0.00005 2.74462 R26 2.07531 0.00000 0.00000 -0.00003 -0.00003 2.07528 R27 2.74426 0.00003 0.00000 0.00028 0.00028 2.74454 R28 2.07411 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.05901 -0.00007 0.00000 -0.00069 -0.00069 2.05832 A2 2.09680 0.00003 0.00000 0.00024 0.00024 2.09704 A3 2.11444 0.00003 0.00000 0.00016 0.00016 2.11460 A4 2.05917 -0.00010 0.00000 -0.00073 -0.00073 2.05844 A5 2.09671 0.00005 0.00000 0.00026 0.00026 2.09697 A6 2.11441 0.00005 0.00000 0.00017 0.00017 2.11458 A7 2.09871 0.00000 0.00000 -0.00104 -0.00105 2.09766 A8 2.10643 -0.00004 0.00000 -0.00002 -0.00002 2.10641 A9 1.66778 0.00005 0.00000 0.00115 0.00115 1.66894 A10 1.54266 0.00003 0.00000 0.00063 0.00063 1.54330 A11 2.00318 0.00005 0.00000 0.00052 0.00052 2.00370 A12 1.69521 -0.00005 0.00000 0.00189 0.00189 1.69709 A13 2.14340 -0.00005 0.00000 0.00220 0.00220 2.14560 A14 1.71253 -0.00004 0.00000 -0.00175 -0.00175 1.71079 A15 1.96892 0.00006 0.00000 -0.00017 -0.00017 1.96876 A16 1.91766 -0.00001 0.00000 0.00054 0.00055 1.91821 A17 1.88394 -0.00002 0.00000 -0.00014 -0.00014 1.88380 A18 1.93018 -0.00004 0.00000 -0.00002 -0.00002 1.93015 A19 1.91236 0.00001 0.00000 -0.00003 -0.00003 1.91233 A20 1.84615 0.00000 0.00000 -0.00020 -0.00020 1.84595 A21 1.96916 0.00006 0.00000 -0.00039 -0.00039 1.96877 A22 1.93017 -0.00005 0.00000 0.00002 0.00002 1.93020 A23 1.91209 0.00002 0.00000 0.00021 0.00021 1.91231 A24 1.91822 -0.00001 0.00000 0.00001 0.00001 1.91823 A25 1.88342 -0.00003 0.00000 0.00032 0.00032 1.88374 A26 1.84611 0.00001 0.00000 -0.00015 -0.00015 1.84596 A27 2.09794 0.00003 0.00000 -0.00059 -0.00060 2.09734 A28 2.10650 -0.00005 0.00000 -0.00017 -0.00017 2.10633 A29 1.66823 0.00005 0.00000 0.00126 0.00126 1.66949 A30 2.00324 0.00003 0.00000 0.00041 0.00042 2.00365 A31 1.69598 -0.00004 0.00000 0.00192 0.00192 1.69790 A32 1.71290 -0.00003 0.00000 -0.00238 -0.00238 1.71052 A33 1.88087 0.00004 0.00000 -0.00302 -0.00302 1.87785 A34 1.88030 0.00005 0.00000 0.00046 0.00046 1.88076 A35 1.79189 -0.00004 0.00000 -0.00104 -0.00104 1.79085 A36 1.90596 0.00000 0.00000 0.00009 0.00009 1.90605 A37 2.30271 0.00002 0.00000 -0.00153 -0.00153 2.30118 A38 1.94022 0.00002 0.00000 0.00085 0.00085 1.94108 A39 1.88163 -0.00003 0.00000 -0.00054 -0.00055 1.88108 A40 1.53119 0.00000 0.00000 0.00290 0.00291 1.53409 A41 1.79207 -0.00005 0.00000 -0.00108 -0.00108 1.79099 A42 2.30179 0.00004 0.00000 -0.00112 -0.00112 2.30068 A43 1.90618 0.00000 0.00000 -0.00027 -0.00027 1.90591 A44 1.94028 -0.00001 0.00000 0.00055 0.00055 1.94083 A45 1.88861 0.00001 0.00000 -0.00008 -0.00008 1.88853 A46 1.86177 -0.00001 0.00000 0.00003 0.00003 1.86180 A47 1.89771 0.00000 0.00000 0.00014 0.00014 1.89785 A48 1.88868 0.00000 0.00000 -0.00011 -0.00011 1.88857 A49 2.02273 0.00000 0.00000 0.00008 0.00008 2.02281 A50 1.89797 0.00001 0.00000 -0.00007 -0.00007 1.89790 A51 1.58149 0.00002 0.00000 0.00116 0.00116 1.58264 A52 1.52897 -0.00001 0.00000 -0.00178 -0.00178 1.52719 A53 1.87465 -0.00002 0.00000 -0.00012 -0.00012 1.87453 A54 1.46906 0.00007 0.00000 -0.00169 -0.00170 1.46736 A55 1.87441 0.00003 0.00000 0.00010 0.00010 1.87451 D1 -0.00029 0.00000 0.00000 0.00008 0.00008 -0.00022 D2 2.97139 -0.00004 0.00000 -0.00190 -0.00190 2.96949 D3 -2.97173 0.00004 0.00000 0.00192 0.00192 -2.96981 D4 -0.00004 0.00001 0.00000 -0.00006 -0.00006 -0.00010 D5 0.61397 0.00001 0.00000 0.00304 0.00304 0.61701 D6 -2.95647 0.00004 0.00000 0.00220 0.00220 -2.95427 D7 -1.16027 0.00002 0.00000 0.00013 0.00013 -1.16014 D8 -2.69958 -0.00004 0.00000 0.00118 0.00118 -2.69840 D9 0.01316 0.00000 0.00000 0.00034 0.00034 0.01350 D10 1.80936 -0.00003 0.00000 -0.00172 -0.00173 1.80764 D11 -0.61287 0.00001 0.00000 -0.00350 -0.00349 -0.61636 D12 2.95584 -0.00003 0.00000 -0.00214 -0.00214 2.95370 D13 1.16037 -0.00001 0.00000 -0.00079 -0.00079 1.15957 D14 1.61532 -0.00003 0.00000 -0.00077 -0.00077 1.61455 D15 2.70044 0.00005 0.00000 -0.00151 -0.00151 2.69893 D16 -0.01404 0.00000 0.00000 -0.00015 -0.00015 -0.01419 D17 -1.80951 0.00002 0.00000 0.00120 0.00120 -1.80832 D18 -1.35456 0.00001 0.00000 0.00122 0.00121 -1.35334 D19 0.58292 0.00004 0.00000 0.00394 0.00394 0.58686 D20 2.74537 0.00003 0.00000 0.00420 0.00419 2.74956 D21 -1.53254 0.00001 0.00000 0.00417 0.00417 -1.52837 D22 -2.96184 0.00006 0.00000 0.00256 0.00256 -2.95928 D23 -0.79939 0.00005 0.00000 0.00282 0.00282 -0.79657 D24 1.20588 0.00003 0.00000 0.00280 0.00280 1.20868 D25 -1.17485 0.00001 0.00000 0.00166 0.00166 -1.17319 D26 0.98759 -0.00001 0.00000 0.00192 0.00192 0.98951 D27 2.99287 -0.00002 0.00000 0.00189 0.00189 2.99476 D28 -1.33178 0.00004 0.00000 0.00207 0.00207 -1.32971 D29 0.83067 0.00002 0.00000 0.00233 0.00233 0.83300 D30 2.83594 0.00000 0.00000 0.00231 0.00231 2.83825 D31 -1.01694 -0.00004 0.00000 0.00013 0.00013 -1.01681 D32 -3.02761 -0.00005 0.00000 0.00032 0.00031 -3.02729 D33 1.10331 -0.00004 0.00000 -0.00035 -0.00035 1.10297 D34 -0.90736 -0.00004 0.00000 -0.00016 -0.00016 -0.90752 D35 3.13464 0.00000 0.00000 0.00024 0.00024 3.13488 D36 1.12397 -0.00001 0.00000 0.00043 0.00043 1.12440 D37 0.00163 -0.00001 0.00000 -0.00091 -0.00091 0.00073 D38 2.15806 -0.00001 0.00000 -0.00116 -0.00116 2.15690 D39 -2.09692 -0.00002 0.00000 -0.00120 -0.00120 -2.09813 D40 -2.15390 -0.00001 0.00000 -0.00148 -0.00148 -2.15538 D41 0.00253 -0.00002 0.00000 -0.00173 -0.00174 0.00079 D42 2.03073 -0.00003 0.00000 -0.00178 -0.00178 2.02895 D43 2.10087 0.00001 0.00000 -0.00121 -0.00121 2.09966 D44 -2.02589 0.00000 0.00000 -0.00146 -0.00146 -2.02735 D45 0.00232 0.00000 0.00000 -0.00150 -0.00150 0.00081 D46 -0.73202 -0.00002 0.00000 0.00035 0.00035 -0.73167 D47 1.45283 0.00002 0.00000 0.00051 0.00051 1.45334 D48 -2.76122 0.00001 0.00000 0.00035 0.00035 -2.76087 D49 -0.58553 -0.00005 0.00000 -0.00255 -0.00255 -0.58808 D50 2.96086 -0.00006 0.00000 -0.00164 -0.00163 2.95922 D51 1.17306 -0.00001 0.00000 -0.00001 -0.00001 1.17305 D52 -2.74856 -0.00002 0.00000 -0.00230 -0.00230 -2.75086 D53 0.79783 -0.00003 0.00000 -0.00139 -0.00139 0.79644 D54 -0.98997 0.00002 0.00000 0.00023 0.00023 -0.98974 D55 1.52940 -0.00001 0.00000 -0.00230 -0.00230 1.52709 D56 -1.20740 -0.00002 0.00000 -0.00139 -0.00139 -1.20879 D57 -2.99520 0.00003 0.00000 0.00023 0.00023 -2.99497 D58 1.01636 0.00009 0.00000 0.00065 0.00065 1.01701 D59 -1.31459 0.00005 0.00000 0.00082 0.00082 -1.31378 D60 3.02789 0.00006 0.00000 -0.00036 -0.00036 3.02753 D61 -1.10333 0.00006 0.00000 0.00063 0.00063 -1.10270 D62 2.84890 0.00002 0.00000 0.00080 0.00079 2.84969 D63 0.90819 0.00003 0.00000 -0.00038 -0.00038 0.90781 D64 -3.13497 0.00004 0.00000 0.00028 0.00028 -3.13469 D65 0.81726 0.00000 0.00000 0.00045 0.00045 0.81771 D66 -1.12344 0.00001 0.00000 -0.00073 -0.00073 -1.12417 D67 0.73404 0.00004 0.00000 0.00059 0.00059 0.73463 D68 0.04182 -0.00005 0.00000 0.00023 0.00023 0.04205 D69 -1.83265 -0.00003 0.00000 0.00039 0.00039 -1.83226 D70 0.00029 -0.00002 0.00000 -0.00038 -0.00038 -0.00010 D71 1.80542 -0.00002 0.00000 0.00268 0.00268 1.80810 D72 -1.93459 0.00005 0.00000 0.00127 0.00127 -1.93332 D73 1.93420 -0.00004 0.00000 -0.00132 -0.00132 1.93288 D74 -2.54385 -0.00004 0.00000 0.00174 0.00174 -2.54211 D75 -0.00068 0.00003 0.00000 0.00033 0.00033 -0.00035 D76 -1.80461 0.00003 0.00000 -0.00208 -0.00208 -1.80669 D77 0.00052 0.00003 0.00000 0.00098 0.00098 0.00150 D78 2.54370 0.00010 0.00000 -0.00043 -0.00043 2.54327 D79 0.42772 0.00002 0.00000 -0.00022 -0.00022 0.42750 D80 1.95804 0.00002 0.00000 -0.00172 -0.00172 1.95632 D81 -1.56429 -0.00001 0.00000 -0.00028 -0.00028 -1.56456 D82 -0.03398 -0.00002 0.00000 -0.00178 -0.00178 -0.03575 D83 2.04249 -0.00007 0.00000 0.00114 0.00114 2.04363 D84 -2.71038 -0.00008 0.00000 -0.00036 -0.00036 -2.71074 D85 2.28816 -0.00001 0.00000 0.00214 0.00214 2.29030 D86 -1.45929 0.00006 0.00000 0.00116 0.00116 -1.45813 D87 -1.95863 0.00003 0.00000 0.00250 0.00250 -1.95613 D88 0.03506 -0.00002 0.00000 0.00125 0.00125 0.03631 D89 2.71015 0.00005 0.00000 -0.00040 -0.00040 2.70975 D90 -2.63128 0.00001 0.00000 0.00300 0.00300 -2.62828 D91 2.08302 0.00000 0.00000 0.00234 0.00234 2.08536 D92 1.62329 0.00002 0.00000 0.00315 0.00315 1.62645 D93 0.05441 0.00001 0.00000 0.00249 0.00249 0.05690 D94 -0.42075 0.00002 0.00000 0.00314 0.00314 -0.41761 D95 -1.98963 0.00000 0.00000 0.00248 0.00248 -1.98715 D96 -0.05480 0.00001 0.00000 -0.00231 -0.00231 -0.05711 D97 -2.08337 0.00001 0.00000 -0.00217 -0.00217 -2.08554 D98 1.98907 0.00001 0.00000 -0.00216 -0.00216 1.98691 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.009729 0.001800 NO RMS Displacement 0.001633 0.001200 NO Predicted change in Energy= 4.888150D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011784 1.574093 0.007402 2 6 0 0.013861 0.167756 0.003007 3 6 0 -0.918661 -0.487677 0.799641 4 6 0 -1.317182 0.091730 2.132983 5 6 0 -1.319088 1.632684 2.137938 6 6 0 -0.922961 2.221686 0.808012 7 1 0 0.609292 2.122383 -0.713926 8 1 0 0.612943 -0.374190 -0.721831 9 1 0 -1.076437 -1.561386 0.702288 10 1 0 -2.309648 -0.300327 2.433432 11 1 0 -2.312255 2.020383 2.441674 12 1 0 -1.083538 3.295601 0.717725 13 1 0 -0.604143 2.002905 2.902246 14 1 0 -0.601942 -0.281655 2.895474 15 6 0 -2.636295 0.168495 -0.304295 16 6 0 -2.637708 1.569353 -0.299567 17 6 0 -4.376680 0.862511 1.044949 18 8 0 -3.708503 -0.299929 0.486638 19 1 0 -2.371550 -0.544805 -1.061440 20 1 0 -2.375401 2.287936 -1.052682 21 1 0 -5.416885 0.862395 0.692811 22 8 0 -3.711297 2.030119 0.494248 23 1 0 -4.239189 0.859090 2.133866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406345 0.000000 3 C 2.396720 1.390617 0.000000 4 C 2.912326 2.512817 1.507426 0.000000 5 C 2.512734 2.912163 2.539156 1.540963 0.000000 6 C 1.390720 2.396726 2.709379 2.539226 1.507495 7 H 1.085335 2.165432 3.382002 3.992461 3.477295 8 H 2.165405 1.085355 2.161843 3.477417 3.992313 9 H 3.390917 2.160481 1.089598 2.199464 3.510279 10 H 3.845532 3.394814 2.153885 1.108588 2.192044 11 H 3.394998 3.845794 3.305864 2.192068 1.108579 12 H 2.160527 3.390946 3.787754 3.510317 2.199495 13 H 2.990546 3.486443 3.274579 2.180087 1.110125 14 H 3.487323 2.991246 2.129618 1.110125 2.180104 15 C 3.014164 2.667913 2.144645 2.772413 3.137417 16 C 2.667220 3.014439 2.897370 3.137587 2.772039 17 C 4.565246 4.565652 3.720361 3.337432 3.337164 18 O 4.193109 3.782673 2.813617 2.929550 3.488709 19 H 3.363395 2.707577 2.361730 3.423624 4.010629 20 H 2.707767 3.364255 3.641046 4.011434 3.424209 21 H 5.517857 5.518274 4.697673 4.413115 4.412899 22 O 3.782369 4.193628 3.772450 3.489211 2.929563 23 H 4.806647 4.806968 3.823591 3.021087 3.020837 6 7 8 9 10 6 C 0.000000 7 H 2.161934 0.000000 8 H 3.382010 2.496588 0.000000 9 H 3.787660 4.291561 2.508297 0.000000 10 H 3.305365 4.929057 4.301475 2.471425 0.000000 11 H 2.153952 4.301587 4.929353 4.169146 2.320726 12 H 1.089601 2.508334 4.291588 4.857017 4.168656 13 H 2.129631 3.816202 4.501757 4.215098 2.904034 14 H 3.275251 4.502695 3.816989 2.583201 1.769206 15 C 2.896262 3.810421 3.320601 2.537490 2.796720 16 C 2.143041 3.319721 3.810827 3.639067 3.327553 17 C 3.719095 5.435149 5.435742 4.109052 2.748218 18 O 3.771083 5.094340 4.487851 2.926696 2.397249 19 H 3.639605 4.014981 3.008595 2.412776 3.503959 20 H 2.361387 3.008414 4.015791 4.425439 4.342398 21 H 4.696413 6.315164 6.315789 4.971347 3.746546 22 O 2.812466 4.487281 5.094959 4.459224 3.340065 23 H 3.822555 5.763124 5.763608 4.232154 2.270929 11 12 13 14 15 11 H 0.000000 12 H 2.471422 0.000000 13 H 1.769203 2.583218 0.000000 14 H 2.903529 4.215600 2.284571 0.000000 15 C 3.327888 3.637907 4.216232 3.818344 0.000000 16 C 2.797096 2.535796 3.817717 4.216499 1.400867 17 C 2.748338 4.107528 4.356844 4.356858 2.308909 18 O 3.339988 4.457766 4.557988 3.931099 1.412313 19 H 4.342293 4.424151 5.032430 4.342571 1.073384 20 H 3.505152 2.412185 4.342816 5.033477 2.262781 21 H 3.746757 4.969810 5.417089 5.417033 3.034370 22 O 2.397891 2.925151 3.931107 4.558319 2.293240 23 H 2.270776 4.230860 3.887452 3.887276 2.998470 16 17 18 19 20 16 C 0.000000 17 C 2.308976 0.000000 18 O 2.293237 1.452391 0.000000 19 H 2.262952 3.230783 2.060086 0.000000 20 H 1.073475 3.230636 3.292979 2.832757 0.000000 21 H 3.034539 1.098192 2.076554 3.785720 3.785438 22 O 1.412460 1.452348 2.330063 3.293224 2.060117 23 H 2.998468 1.097568 2.082862 3.958406 3.958459 21 22 23 21 H 0.000000 22 O 2.076544 0.000000 23 H 1.861079 2.082865 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022960 0.704322 -0.701782 2 6 0 2.023748 -0.702022 -0.702804 3 6 0 1.094569 -1.354690 0.099981 4 6 0 0.703137 -0.771720 1.433870 5 6 0 0.702643 0.769242 1.435128 6 6 0 1.092749 1.354687 0.101857 7 1 0 2.617404 1.250333 -1.427357 8 1 0 2.618769 -1.246253 -1.429275 9 1 0 0.935349 -2.428486 0.005989 10 1 0 -0.288191 -1.162150 1.740141 11 1 0 -0.288668 1.158575 1.742813 12 1 0 0.932698 2.428528 0.009778 13 1 0 1.421674 1.140644 2.195017 14 1 0 1.421784 -1.143926 2.193730 15 6 0 -0.627885 -0.699604 -0.997067 16 6 0 -0.628015 0.701262 -0.995701 17 6 0 -2.360984 -0.000763 0.359050 18 8 0 -1.696609 -1.165150 -0.199744 19 1 0 -0.367512 -1.414961 -1.753786 20 1 0 -0.368770 1.417795 -1.751823 21 1 0 -3.402909 -0.000776 0.012035 22 8 0 -1.697269 1.164912 -0.197724 23 1 0 -2.218139 -0.001696 1.447282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000741 1.0980892 1.0234602 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3818976495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000459 0.000030 -0.000143 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543312478283E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088381 -0.000205930 -0.000097239 2 6 0.000099052 0.000216023 -0.000104869 3 6 -0.000224644 -0.000052794 0.000006909 4 6 0.000014804 0.000001035 0.000008027 5 6 0.000011698 0.000009029 0.000004968 6 6 -0.000204145 0.000032436 0.000003933 7 1 0.000010804 0.000000680 0.000010853 8 1 0.000010948 -0.000000540 0.000010806 9 1 0.000015829 0.000005887 0.000009800 10 1 -0.000001947 -0.000004345 -0.000000375 11 1 -0.000000978 -0.000000779 -0.000002139 12 1 0.000016650 0.000006426 0.000013149 13 1 -0.000001057 -0.000001286 0.000000933 14 1 -0.000001477 0.000002920 0.000001378 15 6 0.000135127 -0.000203464 0.000098139 16 6 0.000128985 0.000211758 0.000083900 17 6 -0.000005919 0.000002569 0.000000515 18 8 -0.000043079 -0.000004422 -0.000002601 19 1 -0.000009495 -0.000009233 -0.000025972 20 1 -0.000013793 0.000000956 -0.000011437 21 1 0.000000427 0.000000766 -0.000000387 22 8 -0.000027359 -0.000007575 -0.000006785 23 1 0.000001188 -0.000000116 -0.000001506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224644 RMS 0.000072917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170342 RMS 0.000025827 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06301 0.00207 0.00271 0.00421 0.00457 Eigenvalues --- 0.00775 0.00917 0.01024 0.01141 0.01455 Eigenvalues --- 0.01581 0.01782 0.01936 0.02251 0.02300 Eigenvalues --- 0.02433 0.02610 0.02817 0.02925 0.03093 Eigenvalues --- 0.03181 0.03874 0.04397 0.04600 0.04718 Eigenvalues --- 0.04952 0.05190 0.05334 0.06464 0.06884 Eigenvalues --- 0.07385 0.07783 0.08076 0.08221 0.09503 Eigenvalues --- 0.10159 0.10297 0.10502 0.13039 0.17224 Eigenvalues --- 0.21037 0.22597 0.22979 0.23406 0.23905 Eigenvalues --- 0.24929 0.25117 0.25481 0.26301 0.26505 Eigenvalues --- 0.26764 0.27187 0.27562 0.28883 0.30937 Eigenvalues --- 0.31408 0.32247 0.34483 0.36221 0.41329 Eigenvalues --- 0.52234 0.53691 0.61201 Eigenvectors required to have negative eigenvalues: R17 R8 D74 D78 D71 1 -0.56271 -0.43550 0.17360 -0.16785 0.15709 D83 D76 R9 A54 D89 1 0.15215 -0.14360 -0.14338 -0.13613 -0.13089 RFO step: Lambda0=6.332280357D-07 Lambda=-3.64560615D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033666 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65761 -0.00013 0.00000 -0.00001 -0.00001 2.65759 R2 2.62808 0.00015 0.00000 -0.00005 -0.00005 2.62803 R3 2.05099 0.00000 0.00000 0.00001 0.00001 2.05100 R4 2.62788 0.00017 0.00000 0.00000 0.00000 2.62788 R5 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R6 2.84862 0.00001 0.00000 -0.00003 -0.00003 2.84859 R7 2.05904 0.00000 0.00000 -0.00005 -0.00005 2.05899 R8 4.05279 -0.00008 0.00000 0.00098 0.00098 4.05377 R9 4.46302 -0.00003 0.00000 0.00000 0.00000 4.46302 R10 2.91200 0.00001 0.00000 0.00000 0.00000 2.91200 R11 2.09493 0.00001 0.00000 0.00002 0.00002 2.09495 R12 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 R13 2.84875 0.00000 0.00000 -0.00007 -0.00007 2.84868 R14 2.09491 0.00000 0.00000 0.00002 0.00002 2.09493 R15 2.09783 0.00000 0.00000 0.00000 0.00000 2.09784 R16 2.05905 0.00000 0.00000 -0.00002 -0.00002 2.05903 R17 4.04976 -0.00011 0.00000 0.00162 0.00162 4.05138 R18 4.55949 -0.00002 0.00000 0.00056 0.00056 4.56004 R19 4.53014 0.00000 0.00000 0.00040 0.00040 4.53055 R20 2.64725 0.00015 0.00000 -0.00002 -0.00002 2.64723 R21 2.66888 0.00002 0.00000 0.00003 0.00003 2.66892 R22 2.02840 0.00002 0.00000 0.00004 0.00004 2.02844 R23 2.02857 0.00001 0.00000 -0.00005 -0.00005 2.02853 R24 2.66916 0.00001 0.00000 -0.00005 -0.00005 2.66911 R25 2.74462 0.00002 0.00000 0.00000 0.00000 2.74462 R26 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R27 2.74454 0.00002 0.00000 0.00001 0.00001 2.74455 R28 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.05832 0.00000 0.00000 0.00014 0.00014 2.05846 A2 2.09704 0.00000 0.00000 -0.00003 -0.00003 2.09701 A3 2.11460 0.00000 0.00000 -0.00004 -0.00004 2.11455 A4 2.05844 0.00000 0.00000 0.00011 0.00011 2.05855 A5 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09695 A6 2.11458 0.00000 0.00000 -0.00004 -0.00004 2.11454 A7 2.09766 -0.00001 0.00000 0.00013 0.00013 2.09780 A8 2.10641 0.00001 0.00000 -0.00003 -0.00003 2.10639 A9 1.66894 0.00000 0.00000 -0.00014 -0.00014 1.66879 A10 1.54330 0.00000 0.00000 -0.00018 -0.00018 1.54312 A11 2.00370 0.00000 0.00000 -0.00001 -0.00001 2.00369 A12 1.69709 0.00000 0.00000 -0.00036 -0.00036 1.69673 A13 2.14560 0.00002 0.00000 -0.00034 -0.00034 2.14526 A14 1.71079 0.00001 0.00000 0.00027 0.00027 1.71106 A15 1.96876 0.00000 0.00000 0.00013 0.00013 1.96888 A16 1.91821 0.00000 0.00000 -0.00005 -0.00005 1.91816 A17 1.88380 0.00000 0.00000 -0.00001 -0.00001 1.88379 A18 1.93015 0.00000 0.00000 -0.00004 -0.00004 1.93012 A19 1.91233 0.00000 0.00000 -0.00002 -0.00002 1.91231 A20 1.84595 0.00000 0.00000 -0.00002 -0.00002 1.84594 A21 1.96877 0.00001 0.00000 0.00010 0.00010 1.96887 A22 1.93020 0.00000 0.00000 -0.00006 -0.00006 1.93014 A23 1.91231 -0.00001 0.00000 -0.00001 -0.00001 1.91230 A24 1.91823 0.00000 0.00000 -0.00003 -0.00003 1.91820 A25 1.88374 0.00000 0.00000 0.00000 0.00000 1.88373 A26 1.84596 0.00000 0.00000 0.00000 0.00000 1.84596 A27 2.09734 -0.00001 0.00000 0.00021 0.00021 2.09756 A28 2.10633 0.00001 0.00000 -0.00002 -0.00002 2.10631 A29 1.66949 0.00001 0.00000 -0.00025 -0.00025 1.66924 A30 2.00365 0.00000 0.00000 -0.00001 -0.00001 2.00364 A31 1.69790 0.00000 0.00000 -0.00058 -0.00058 1.69732 A32 1.71052 0.00000 0.00000 0.00040 0.00040 1.71092 A33 1.87785 -0.00001 0.00000 0.00045 0.00045 1.87830 A34 1.88076 -0.00001 0.00000 -0.00005 -0.00005 1.88071 A35 1.79085 0.00002 0.00000 0.00041 0.00041 1.79126 A36 1.90605 -0.00001 0.00000 0.00000 0.00000 1.90605 A37 2.30118 0.00000 0.00000 0.00014 0.00014 2.30133 A38 1.94108 0.00001 0.00000 -0.00002 -0.00002 1.94105 A39 1.88108 0.00000 0.00000 -0.00001 -0.00001 1.88107 A40 1.53409 0.00000 0.00000 -0.00092 -0.00092 1.53317 A41 1.79099 0.00002 0.00000 0.00036 0.00036 1.79135 A42 2.30068 0.00000 0.00000 0.00033 0.00033 2.30101 A43 1.90591 -0.00002 0.00000 0.00001 0.00001 1.90592 A44 1.94083 0.00001 0.00000 0.00004 0.00004 1.94087 A45 1.88853 -0.00001 0.00000 0.00001 0.00001 1.88854 A46 1.86180 0.00002 0.00000 -0.00001 -0.00001 1.86180 A47 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A48 1.88857 0.00000 0.00000 -0.00001 -0.00001 1.88856 A49 2.02281 0.00000 0.00000 0.00002 0.00002 2.02283 A50 1.89790 -0.00001 0.00000 -0.00001 -0.00001 1.89790 A51 1.58264 -0.00001 0.00000 -0.00050 -0.00050 1.58214 A52 1.52719 0.00000 0.00000 0.00001 0.00001 1.52721 A53 1.87453 0.00000 0.00000 -0.00002 -0.00002 1.87452 A54 1.46736 -0.00002 0.00000 0.00042 0.00042 1.46778 A55 1.87451 0.00001 0.00000 0.00001 0.00001 1.87453 D1 -0.00022 0.00000 0.00000 0.00005 0.00005 -0.00017 D2 2.96949 0.00001 0.00000 0.00043 0.00043 2.96992 D3 -2.96981 -0.00001 0.00000 -0.00034 -0.00034 -2.97015 D4 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D5 0.61701 0.00000 0.00000 -0.00081 -0.00081 0.61620 D6 -2.95427 -0.00002 0.00000 -0.00033 -0.00033 -2.95461 D7 -1.16014 -0.00001 0.00000 -0.00003 -0.00003 -1.16016 D8 -2.69840 0.00001 0.00000 -0.00041 -0.00041 -2.69881 D9 0.01350 0.00000 0.00000 0.00007 0.00007 0.01357 D10 1.80764 0.00000 0.00000 0.00038 0.00038 1.80801 D11 -0.61636 0.00000 0.00000 0.00069 0.00069 -0.61567 D12 2.95370 0.00001 0.00000 0.00043 0.00043 2.95412 D13 1.15957 0.00000 0.00000 0.00021 0.00021 1.15978 D14 1.61455 0.00001 0.00000 0.00020 0.00020 1.61475 D15 2.69893 -0.00001 0.00000 0.00031 0.00031 2.69924 D16 -0.01419 0.00000 0.00000 0.00005 0.00005 -0.01415 D17 -1.80832 -0.00001 0.00000 -0.00017 -0.00017 -1.80849 D18 -1.35334 0.00000 0.00000 -0.00019 -0.00019 -1.35353 D19 0.58686 0.00000 0.00000 -0.00061 -0.00061 0.58625 D20 2.74956 0.00000 0.00000 -0.00061 -0.00061 2.74896 D21 -1.52837 0.00000 0.00000 -0.00066 -0.00066 -1.52903 D22 -2.95928 -0.00001 0.00000 -0.00037 -0.00037 -2.95965 D23 -0.79657 -0.00001 0.00000 -0.00036 -0.00036 -0.79694 D24 1.20868 -0.00001 0.00000 -0.00042 -0.00042 1.20826 D25 -1.17319 0.00000 0.00000 -0.00025 -0.00025 -1.17345 D26 0.98951 0.00000 0.00000 -0.00025 -0.00025 0.98927 D27 2.99476 0.00000 0.00000 -0.00030 -0.00030 2.99446 D28 -1.32971 0.00000 0.00000 -0.00017 -0.00017 -1.32988 D29 0.83300 0.00000 0.00000 -0.00017 -0.00017 0.83283 D30 2.83825 0.00000 0.00000 -0.00022 -0.00022 2.83802 D31 -1.01681 0.00000 0.00000 -0.00006 -0.00006 -1.01687 D32 -3.02729 0.00001 0.00000 -0.00023 -0.00023 -3.02752 D33 1.10297 -0.00001 0.00000 -0.00003 -0.00003 1.10294 D34 -0.90752 0.00001 0.00000 -0.00019 -0.00019 -0.90771 D35 3.13488 -0.00001 0.00000 -0.00006 -0.00006 3.13482 D36 1.12440 0.00000 0.00000 -0.00023 -0.00023 1.12417 D37 0.00073 0.00000 0.00000 -0.00013 -0.00013 0.00060 D38 2.15690 0.00000 0.00000 -0.00014 -0.00014 2.15676 D39 -2.09813 0.00000 0.00000 -0.00018 -0.00018 -2.09831 D40 -2.15538 0.00000 0.00000 -0.00013 -0.00013 -2.15551 D41 0.00079 0.00000 0.00000 -0.00014 -0.00014 0.00065 D42 2.02895 0.00000 0.00000 -0.00018 -0.00018 2.02877 D43 2.09966 0.00000 0.00000 -0.00007 -0.00007 2.09959 D44 -2.02735 0.00000 0.00000 -0.00008 -0.00008 -2.02743 D45 0.00081 0.00000 0.00000 -0.00012 -0.00012 0.00069 D46 -0.73167 0.00000 0.00000 -0.00011 -0.00011 -0.73178 D47 1.45334 0.00000 0.00000 -0.00001 -0.00001 1.45333 D48 -2.76087 0.00000 0.00000 -0.00006 -0.00006 -2.76093 D49 -0.58808 0.00000 0.00000 0.00083 0.00083 -0.58725 D50 2.95922 0.00001 0.00000 0.00038 0.00038 2.95960 D51 1.17305 0.00001 0.00000 0.00022 0.00022 1.17327 D52 -2.75086 0.00000 0.00000 0.00086 0.00086 -2.75001 D53 0.79644 0.00001 0.00000 0.00041 0.00041 0.79685 D54 -0.98974 0.00000 0.00000 0.00025 0.00025 -0.98949 D55 1.52709 0.00000 0.00000 0.00087 0.00087 1.52797 D56 -1.20879 0.00001 0.00000 0.00043 0.00043 -1.20836 D57 -2.99497 0.00000 0.00000 0.00027 0.00027 -2.99470 D58 1.01701 0.00000 0.00000 -0.00015 -0.00015 1.01687 D59 -1.31378 -0.00001 0.00000 -0.00012 -0.00012 -1.31390 D60 3.02753 -0.00002 0.00000 0.00003 0.00003 3.02756 D61 -1.10270 0.00000 0.00000 -0.00020 -0.00020 -1.10290 D62 2.84969 0.00000 0.00000 -0.00018 -0.00018 2.84951 D63 0.90781 -0.00001 0.00000 -0.00003 -0.00003 0.90778 D64 -3.13469 0.00000 0.00000 -0.00014 -0.00014 -3.13483 D65 0.81771 0.00000 0.00000 -0.00012 -0.00012 0.81758 D66 -1.12417 -0.00001 0.00000 0.00003 0.00003 -1.12414 D67 0.73463 0.00000 0.00000 0.00018 0.00018 0.73481 D68 0.04205 0.00001 0.00000 -0.00011 -0.00011 0.04194 D69 -1.83226 0.00001 0.00000 -0.00011 -0.00011 -1.83237 D70 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00002 D71 1.80810 0.00001 0.00000 -0.00105 -0.00105 1.80705 D72 -1.93332 -0.00001 0.00000 -0.00031 -0.00031 -1.93363 D73 1.93288 0.00001 0.00000 0.00057 0.00057 1.93344 D74 -2.54211 0.00002 0.00000 -0.00060 -0.00060 -2.54271 D75 -0.00035 0.00000 0.00000 0.00015 0.00015 -0.00020 D76 -1.80669 -0.00001 0.00000 0.00079 0.00079 -1.80591 D77 0.00150 0.00000 0.00000 -0.00038 -0.00038 0.00112 D78 2.54327 -0.00002 0.00000 0.00037 0.00037 2.54363 D79 0.42750 0.00000 0.00000 0.00010 0.00010 0.42761 D80 1.95632 -0.00001 0.00000 -0.00004 -0.00004 1.95628 D81 -1.56456 0.00001 0.00000 -0.00004 -0.00004 -1.56461 D82 -0.03575 0.00000 0.00000 -0.00018 -0.00018 -0.03593 D83 2.04363 0.00002 0.00000 -0.00027 -0.00027 2.04336 D84 -2.71074 0.00002 0.00000 -0.00041 -0.00041 -2.71116 D85 2.29030 0.00000 0.00000 -0.00052 -0.00052 2.28978 D86 -1.45813 -0.00002 0.00000 -0.00030 -0.00030 -1.45843 D87 -1.95613 0.00000 0.00000 -0.00022 -0.00022 -1.95635 D88 0.03631 0.00001 0.00000 -0.00005 -0.00005 0.03626 D89 2.70975 -0.00001 0.00000 0.00064 0.00064 2.71039 D90 -2.62828 -0.00001 0.00000 -0.00039 -0.00039 -2.62866 D91 2.08536 0.00001 0.00000 0.00013 0.00013 2.08549 D92 1.62645 -0.00001 0.00000 -0.00037 -0.00037 1.62607 D93 0.05690 0.00000 0.00000 0.00015 0.00015 0.05705 D94 -0.41761 -0.00001 0.00000 -0.00036 -0.00036 -0.41797 D95 -1.98715 0.00000 0.00000 0.00016 0.00016 -1.98700 D96 -0.05711 -0.00001 0.00000 -0.00006 -0.00006 -0.05717 D97 -2.08554 -0.00001 0.00000 -0.00006 -0.00006 -2.08560 D98 1.98691 0.00000 0.00000 -0.00007 -0.00007 1.98684 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001931 0.001800 NO RMS Displacement 0.000337 0.001200 YES Predicted change in Energy= 1.343370D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011907 1.574081 0.007163 2 6 0 0.013879 0.167752 0.002748 3 6 0 -0.918301 -0.487759 0.799719 4 6 0 -1.317051 0.091831 2.132896 5 6 0 -1.318898 1.632784 2.137852 6 6 0 -0.922327 2.221890 0.808149 7 1 0 0.609414 2.122308 -0.714222 8 1 0 0.612893 -0.374218 -0.722130 9 1 0 -1.075800 -1.561502 0.702601 10 1 0 -2.309621 -0.300153 2.433146 11 1 0 -2.312189 2.020463 2.441255 12 1 0 -1.082516 3.295870 0.718055 13 1 0 -0.604233 2.002969 2.902443 14 1 0 -0.602023 -0.281564 2.895582 15 6 0 -2.636609 0.168444 -0.304159 16 6 0 -2.638075 1.569290 -0.299384 17 6 0 -4.377222 0.862358 1.044843 18 8 0 -3.709024 -0.300047 0.486483 19 1 0 -2.371499 -0.544950 -1.061117 20 1 0 -2.375225 2.288155 -1.052005 21 1 0 -5.417392 0.862313 0.692604 22 8 0 -3.711751 2.029996 0.494301 23 1 0 -4.239819 0.858840 2.133768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406337 0.000000 3 C 2.396792 1.390617 0.000000 4 C 2.912376 2.512900 1.507411 0.000000 5 C 2.512832 2.912265 2.539249 1.540962 0.000000 6 C 1.390694 2.396797 2.709664 2.539273 1.507456 7 H 1.085341 2.165410 3.382067 3.992516 3.477405 8 H 2.165391 1.085356 2.161821 3.477508 3.992415 9 H 3.390961 2.160443 1.089570 2.199422 3.510343 10 H 3.845469 3.394764 2.153846 1.108601 2.192026 11 H 3.394920 3.845705 3.305864 2.192032 1.108591 12 H 2.160483 3.390999 3.788071 3.510363 2.199444 13 H 2.991023 3.486877 3.274723 2.180082 1.110127 14 H 3.487591 2.991606 2.129599 1.110126 2.180090 15 C 3.014527 2.668198 2.145164 2.772425 3.137527 16 C 2.667657 3.014706 2.897774 3.137511 2.772072 17 C 4.565937 4.566203 3.721161 3.337996 3.337900 18 O 4.193737 3.783232 2.814514 2.930150 3.489350 19 H 3.363352 2.707357 2.361729 3.423313 4.010474 20 H 2.707422 3.363991 3.641044 4.010881 3.423526 21 H 5.518490 5.518788 4.698509 4.413715 4.413618 22 O 3.782961 4.194032 3.773027 3.489422 2.929981 23 H 4.807410 4.807577 3.824330 3.021734 3.021719 6 7 8 9 10 6 C 0.000000 7 H 2.161888 0.000000 8 H 3.382075 2.496541 0.000000 9 H 3.787974 4.291596 2.508224 0.000000 10 H 3.305434 4.928996 4.301434 2.471457 0.000000 11 H 2.153908 4.301531 4.929260 4.169178 2.320631 12 H 1.089592 2.508245 4.291630 4.857402 4.168778 13 H 2.129595 3.816732 4.502215 4.215108 2.903956 14 H 3.275248 4.502984 3.817387 2.582997 1.769204 15 C 2.897004 3.810827 3.320910 2.538188 2.796309 16 C 2.143900 3.320257 3.811132 3.639579 3.327073 17 C 3.720303 5.435837 5.436227 4.109941 2.748417 18 O 3.772177 5.094939 4.488342 2.927771 2.397462 19 H 3.640008 4.015028 3.008431 2.413071 3.503373 20 H 2.361245 3.008268 4.015706 4.425721 4.341649 21 H 4.697596 6.315785 6.316235 4.972364 3.746873 22 O 2.813576 4.487930 5.095341 4.459875 3.339863 23 H 3.823731 5.763893 5.764148 4.232884 2.271246 11 12 13 14 15 11 H 0.000000 12 H 2.471473 0.000000 13 H 1.769213 2.583002 0.000000 14 H 2.903517 4.215511 2.284544 0.000000 15 C 3.327540 3.638808 4.216436 3.818428 0.000000 16 C 2.796580 2.536933 3.817891 4.216512 1.400855 17 C 2.748734 4.108998 4.357422 4.357284 2.308908 18 O 3.340217 4.459013 4.558560 3.931610 1.412329 19 H 4.341828 4.424798 5.032388 4.342336 1.073405 20 H 3.504069 2.412406 4.342281 5.033006 2.262912 21 H 3.747183 4.971318 5.417655 5.417504 3.034427 22 O 2.397811 2.926668 3.931482 4.558495 2.293218 23 H 2.271492 4.232248 3.888108 3.887730 2.998402 16 17 18 19 20 16 C 0.000000 17 C 2.308968 0.000000 18 O 2.293238 1.452391 0.000000 19 H 2.263031 3.230868 2.060101 0.000000 20 H 1.073450 3.230737 3.293138 2.833122 0.000000 21 H 3.034545 1.098192 2.076557 3.785947 3.785692 22 O 1.412433 1.452352 2.330058 3.293319 2.060100 23 H 2.998425 1.097566 2.082861 3.958350 3.958384 21 22 23 21 H 0.000000 22 O 2.076540 0.000000 23 H 1.861086 2.082862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023226 0.703782 -0.702327 2 6 0 2.023736 -0.702555 -0.702780 3 6 0 1.094832 -1.354848 0.100629 4 6 0 0.703264 -0.771089 1.434117 5 6 0 0.703021 0.769873 1.434731 6 6 0 1.093624 1.354816 0.101429 7 1 0 2.617725 1.249354 -1.428196 8 1 0 2.618607 -1.247187 -1.429073 9 1 0 0.935755 -2.428697 0.007322 10 1 0 -0.288211 -1.161195 1.740367 11 1 0 -0.288361 1.159436 1.741937 12 1 0 0.934092 2.428704 0.009095 13 1 0 1.421832 1.141468 2.194737 14 1 0 1.421668 -1.143076 2.194316 15 6 0 -0.628233 -0.699975 -0.996602 16 6 0 -0.628241 0.700879 -0.995776 17 6 0 -2.361452 -0.000454 0.359009 18 8 0 -1.697210 -1.165122 -0.199357 19 1 0 -0.367596 -1.415775 -1.752842 20 1 0 -0.368374 1.417347 -1.751712 21 1 0 -3.403348 -0.000412 0.011911 22 8 0 -1.697512 1.164936 -0.198105 23 1 0 -2.218676 -0.001046 1.447248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000545 1.0977734 1.0231447 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3632364200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000209 -0.000026 0.000056 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543299811068E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006603 0.000007901 0.000008261 2 6 0.000000366 -0.000003153 0.000003396 3 6 0.000004790 -0.000001869 0.000004959 4 6 -0.000001511 -0.000000323 -0.000000391 5 6 -0.000002123 0.000000768 -0.000001879 6 6 0.000023902 -0.000001285 0.000006121 7 1 -0.000001790 -0.000000318 -0.000001297 8 1 -0.000001817 0.000000537 -0.000001362 9 1 -0.000003651 0.000002059 -0.000003164 10 1 0.000000366 -0.000002693 0.000002249 11 1 0.000000251 0.000000748 0.000000332 12 1 -0.000003494 -0.000001704 -0.000001442 13 1 0.000000461 -0.000000611 -0.000000154 14 1 0.000001416 0.000001420 -0.000000790 15 6 -0.000006555 0.000011466 -0.000009952 16 6 -0.000015427 -0.000010392 -0.000014118 17 6 0.000000643 -0.000000297 0.000001847 18 8 0.000001588 0.000000000 0.000000851 19 1 0.000004132 -0.000001422 0.000005120 20 1 -0.000000486 -0.000000217 0.000001874 21 1 -0.000000071 -0.000000110 0.000000350 22 8 0.000004998 -0.000000774 -0.000000692 23 1 0.000000617 0.000000268 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023902 RMS 0.000005169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013230 RMS 0.000001792 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06580 0.00188 0.00268 0.00427 0.00439 Eigenvalues --- 0.00751 0.00916 0.01008 0.01175 0.01463 Eigenvalues --- 0.01585 0.01838 0.01979 0.02257 0.02316 Eigenvalues --- 0.02466 0.02656 0.02818 0.02948 0.03094 Eigenvalues --- 0.03180 0.03877 0.04395 0.04600 0.04722 Eigenvalues --- 0.04955 0.05192 0.05332 0.06480 0.06884 Eigenvalues --- 0.07385 0.07782 0.08076 0.08221 0.09504 Eigenvalues --- 0.10168 0.10295 0.10502 0.13040 0.17239 Eigenvalues --- 0.21038 0.22601 0.22979 0.23407 0.23907 Eigenvalues --- 0.24929 0.25117 0.25480 0.26303 0.26505 Eigenvalues --- 0.26765 0.27187 0.27562 0.28883 0.30935 Eigenvalues --- 0.31413 0.32246 0.34488 0.36292 0.41354 Eigenvalues --- 0.52233 0.53688 0.61279 Eigenvectors required to have negative eigenvalues: R17 R8 D74 D78 D71 1 -0.57143 -0.42721 0.17141 -0.16525 0.15876 D83 D76 R9 A54 D89 1 0.15029 -0.14251 -0.13667 -0.13582 -0.13092 RFO step: Lambda0=3.234701201D-09 Lambda=-1.11704682D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008725 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65759 0.00000 0.00000 -0.00003 -0.00003 2.65756 R2 2.62803 -0.00001 0.00000 0.00000 0.00000 2.62803 R3 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R4 2.62788 0.00000 0.00000 0.00004 0.00004 2.62793 R5 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R6 2.84859 0.00000 0.00000 0.00001 0.00001 2.84860 R7 2.05899 0.00000 0.00000 0.00000 0.00000 2.05898 R8 4.05377 0.00000 0.00000 -0.00041 -0.00041 4.05336 R9 4.46302 0.00000 0.00000 -0.00023 -0.00023 4.46280 R10 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R11 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09495 R12 2.09783 0.00000 0.00000 0.00000 0.00000 2.09784 R13 2.84868 0.00000 0.00000 -0.00001 -0.00001 2.84867 R14 2.09493 0.00000 0.00000 0.00000 0.00000 2.09493 R15 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R16 2.05903 0.00000 0.00000 -0.00001 -0.00001 2.05902 R17 4.05138 0.00001 0.00000 0.00028 0.00028 4.05166 R18 4.56004 0.00000 0.00000 -0.00047 -0.00047 4.55957 R19 4.53055 0.00000 0.00000 0.00035 0.00035 4.53090 R20 2.64723 -0.00001 0.00000 0.00001 0.00001 2.64725 R21 2.66892 0.00000 0.00000 0.00002 0.00002 2.66894 R22 2.02844 0.00000 0.00000 0.00001 0.00001 2.02845 R23 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02851 R24 2.66911 0.00000 0.00000 -0.00002 -0.00002 2.66909 R25 2.74462 0.00000 0.00000 -0.00001 -0.00001 2.74461 R26 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R27 2.74455 0.00000 0.00000 0.00001 0.00001 2.74456 R28 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.05846 0.00000 0.00000 0.00001 0.00001 2.05847 A2 2.09701 0.00000 0.00000 0.00000 0.00000 2.09701 A3 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A4 2.05855 0.00000 0.00000 -0.00002 -0.00002 2.05853 A5 2.09695 0.00000 0.00000 0.00001 0.00001 2.09697 A6 2.11454 0.00000 0.00000 -0.00001 -0.00001 2.11453 A7 2.09780 0.00000 0.00000 -0.00006 -0.00006 2.09774 A8 2.10639 0.00000 0.00000 0.00000 0.00000 2.10638 A9 1.66879 0.00000 0.00000 0.00005 0.00005 1.66884 A10 1.54312 0.00000 0.00000 0.00005 0.00005 1.54317 A11 2.00369 0.00000 0.00000 0.00002 0.00002 2.00371 A12 1.69673 0.00000 0.00000 0.00016 0.00016 1.69689 A13 2.14526 0.00000 0.00000 0.00018 0.00018 2.14545 A14 1.71106 0.00000 0.00000 -0.00011 -0.00011 1.71095 A15 1.96888 0.00000 0.00000 -0.00001 -0.00001 1.96887 A16 1.91816 0.00000 0.00000 0.00002 0.00002 1.91818 A17 1.88379 0.00000 0.00000 -0.00002 -0.00002 1.88377 A18 1.93012 0.00000 0.00000 0.00002 0.00002 1.93014 A19 1.91231 0.00000 0.00000 -0.00002 -0.00002 1.91229 A20 1.84594 0.00000 0.00000 0.00001 0.00001 1.84594 A21 1.96887 0.00000 0.00000 0.00000 0.00000 1.96886 A22 1.93014 0.00000 0.00000 0.00001 0.00001 1.93015 A23 1.91230 0.00000 0.00000 -0.00001 -0.00001 1.91229 A24 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A25 1.88373 0.00000 0.00000 0.00001 0.00001 1.88374 A26 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A27 2.09756 0.00000 0.00000 0.00003 0.00003 2.09758 A28 2.10631 0.00000 0.00000 0.00002 0.00002 2.10632 A29 1.66924 0.00000 0.00000 -0.00008 -0.00008 1.66916 A30 2.00364 0.00000 0.00000 0.00001 0.00001 2.00365 A31 1.69732 0.00000 0.00000 -0.00004 -0.00004 1.69728 A32 1.71092 0.00000 0.00000 0.00000 0.00000 1.71092 A33 1.87830 0.00000 0.00000 -0.00021 -0.00021 1.87809 A34 1.88071 0.00000 0.00000 0.00005 0.00005 1.88076 A35 1.79126 0.00000 0.00000 -0.00003 -0.00003 1.79124 A36 1.90605 0.00000 0.00000 -0.00002 -0.00002 1.90603 A37 2.30133 0.00000 0.00000 -0.00001 -0.00001 2.30132 A38 1.94105 0.00000 0.00000 -0.00003 -0.00003 1.94102 A39 1.88107 0.00000 0.00000 -0.00005 -0.00005 1.88102 A40 1.53317 0.00000 0.00000 -0.00005 -0.00005 1.53313 A41 1.79135 0.00000 0.00000 -0.00006 -0.00006 1.79129 A42 2.30101 0.00000 0.00000 0.00005 0.00005 2.30106 A43 1.90592 0.00000 0.00000 0.00001 0.00001 1.90593 A44 1.94087 0.00000 0.00000 0.00003 0.00003 1.94089 A45 1.88854 0.00000 0.00000 0.00000 0.00000 1.88854 A46 1.86180 0.00000 0.00000 0.00000 0.00000 1.86179 A47 1.89785 0.00000 0.00000 0.00001 0.00001 1.89786 A48 1.88856 0.00000 0.00000 0.00000 0.00000 1.88856 A49 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A50 1.89790 0.00000 0.00000 -0.00001 -0.00001 1.89789 A51 1.58214 0.00000 0.00000 0.00003 0.00003 1.58218 A52 1.52721 0.00000 0.00000 -0.00003 -0.00003 1.52718 A53 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A54 1.46778 0.00000 0.00000 -0.00007 -0.00007 1.46771 A55 1.87453 0.00000 0.00000 0.00000 0.00000 1.87453 D1 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00014 D2 2.96992 0.00000 0.00000 -0.00003 -0.00003 2.96989 D3 -2.97015 0.00000 0.00000 0.00005 0.00005 -2.97010 D4 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D5 0.61620 0.00000 0.00000 -0.00004 -0.00004 0.61617 D6 -2.95461 0.00000 0.00000 0.00010 0.00010 -2.95450 D7 -1.16016 0.00000 0.00000 0.00006 0.00006 -1.16011 D8 -2.69881 0.00000 0.00000 -0.00006 -0.00006 -2.69886 D9 0.01357 0.00000 0.00000 0.00008 0.00008 0.01365 D10 1.80801 0.00000 0.00000 0.00004 0.00004 1.80805 D11 -0.61567 0.00000 0.00000 -0.00013 -0.00013 -0.61580 D12 2.95412 0.00000 0.00000 -0.00002 -0.00002 2.95411 D13 1.15978 0.00000 0.00000 0.00008 0.00008 1.15986 D14 1.61475 0.00000 0.00000 0.00011 0.00011 1.61485 D15 2.69924 0.00000 0.00000 -0.00007 -0.00007 2.69917 D16 -0.01415 0.00000 0.00000 0.00004 0.00004 -0.01410 D17 -1.80849 0.00000 0.00000 0.00014 0.00014 -1.80835 D18 -1.35353 0.00000 0.00000 0.00017 0.00017 -1.35336 D19 0.58625 0.00000 0.00000 0.00025 0.00025 0.58650 D20 2.74896 0.00000 0.00000 0.00029 0.00029 2.74925 D21 -1.52903 0.00000 0.00000 0.00029 0.00029 -1.52874 D22 -2.95965 0.00000 0.00000 0.00014 0.00014 -2.95951 D23 -0.79694 0.00000 0.00000 0.00018 0.00018 -0.79676 D24 1.20826 0.00000 0.00000 0.00019 0.00019 1.20844 D25 -1.17345 0.00000 0.00000 0.00011 0.00011 -1.17334 D26 0.98927 0.00000 0.00000 0.00014 0.00014 0.98941 D27 2.99446 0.00000 0.00000 0.00015 0.00015 2.99461 D28 -1.32988 0.00000 0.00000 0.00007 0.00007 -1.32981 D29 0.83283 0.00000 0.00000 0.00011 0.00011 0.83294 D30 2.83802 0.00000 0.00000 0.00011 0.00011 2.83814 D31 -1.01687 0.00000 0.00000 0.00000 0.00000 -1.01687 D32 -3.02752 0.00000 0.00000 0.00002 0.00002 -3.02751 D33 1.10294 0.00000 0.00000 -0.00002 -0.00002 1.10292 D34 -0.90771 0.00000 0.00000 0.00000 0.00000 -0.90771 D35 3.13482 0.00000 0.00000 0.00001 0.00001 3.13483 D36 1.12417 0.00000 0.00000 0.00003 0.00003 1.12420 D37 0.00060 0.00000 0.00000 -0.00025 -0.00025 0.00034 D38 2.15676 0.00000 0.00000 -0.00025 -0.00025 2.15651 D39 -2.09831 0.00000 0.00000 -0.00025 -0.00025 -2.09856 D40 -2.15551 0.00000 0.00000 -0.00029 -0.00029 -2.15580 D41 0.00065 0.00000 0.00000 -0.00028 -0.00028 0.00037 D42 2.02877 0.00000 0.00000 -0.00029 -0.00029 2.02848 D43 2.09959 0.00000 0.00000 -0.00030 -0.00030 2.09929 D44 -2.02743 0.00000 0.00000 -0.00029 -0.00029 -2.02772 D45 0.00069 0.00000 0.00000 -0.00030 -0.00030 0.00039 D46 -0.73178 0.00000 0.00000 0.00002 0.00002 -0.73176 D47 1.45333 0.00000 0.00000 0.00004 0.00004 1.45337 D48 -2.76093 0.00000 0.00000 0.00003 0.00003 -2.76090 D49 -0.58725 0.00000 0.00000 0.00016 0.00016 -0.58709 D50 2.95960 0.00000 0.00000 0.00003 0.00003 2.95963 D51 1.17327 0.00000 0.00000 0.00005 0.00005 1.17332 D52 -2.75001 0.00000 0.00000 0.00015 0.00015 -2.74986 D53 0.79685 0.00000 0.00000 0.00001 0.00001 0.79686 D54 -0.98949 0.00000 0.00000 0.00004 0.00004 -0.98945 D55 1.52797 0.00000 0.00000 0.00015 0.00015 1.52812 D56 -1.20836 0.00000 0.00000 0.00002 0.00002 -1.20835 D57 -2.99470 0.00000 0.00000 0.00004 0.00004 -2.99466 D58 1.01687 0.00000 0.00000 0.00002 0.00002 1.01689 D59 -1.31390 0.00000 0.00000 0.00000 0.00000 -1.31390 D60 3.02756 0.00000 0.00000 -0.00001 -0.00001 3.02754 D61 -1.10290 0.00000 0.00000 0.00002 0.00002 -1.10289 D62 2.84951 0.00000 0.00000 0.00000 0.00000 2.84951 D63 0.90778 0.00000 0.00000 -0.00002 -0.00002 0.90777 D64 -3.13483 0.00000 0.00000 0.00002 0.00002 -3.13481 D65 0.81758 0.00000 0.00000 0.00000 0.00000 0.81758 D66 -1.12414 0.00000 0.00000 -0.00001 -0.00001 -1.12416 D67 0.73481 0.00000 0.00000 -0.00004 -0.00004 0.73477 D68 0.04194 0.00000 0.00000 0.00006 0.00006 0.04201 D69 -1.83237 0.00000 0.00000 0.00006 0.00006 -1.83231 D70 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D71 1.80705 0.00000 0.00000 -0.00011 -0.00011 1.80694 D72 -1.93363 0.00000 0.00000 0.00007 0.00007 -1.93356 D73 1.93344 0.00000 0.00000 -0.00003 -0.00003 1.93341 D74 -2.54271 0.00000 0.00000 -0.00012 -0.00012 -2.54284 D75 -0.00020 0.00000 0.00000 0.00005 0.00005 -0.00015 D76 -1.80591 0.00000 0.00000 -0.00017 -0.00017 -1.80608 D77 0.00112 0.00000 0.00000 -0.00026 -0.00026 0.00086 D78 2.54363 0.00000 0.00000 -0.00008 -0.00008 2.54355 D79 0.42761 0.00000 0.00000 -0.00003 -0.00003 0.42757 D80 1.95628 0.00000 0.00000 -0.00005 -0.00005 1.95622 D81 -1.56461 0.00000 0.00000 -0.00007 -0.00007 -1.56467 D82 -0.03593 0.00000 0.00000 -0.00009 -0.00009 -0.03602 D83 2.04336 0.00000 0.00000 0.00003 0.00003 2.04339 D84 -2.71116 0.00000 0.00000 0.00001 0.00001 -2.71115 D85 2.28978 0.00000 0.00000 0.00016 0.00016 2.28994 D86 -1.45843 0.00000 0.00000 0.00003 0.00003 -1.45840 D87 -1.95635 0.00000 0.00000 0.00009 0.00009 -1.95626 D88 0.03626 0.00000 0.00000 0.00001 0.00001 0.03626 D89 2.71039 0.00000 0.00000 0.00015 0.00015 2.71054 D90 -2.62866 0.00000 0.00000 0.00011 0.00011 -2.62855 D91 2.08549 0.00000 0.00000 0.00009 0.00009 2.08558 D92 1.62607 0.00000 0.00000 0.00012 0.00012 1.62619 D93 0.05705 0.00000 0.00000 0.00009 0.00009 0.05714 D94 -0.41797 0.00000 0.00000 0.00012 0.00012 -0.41784 D95 -1.98700 0.00000 0.00000 0.00010 0.00010 -1.98690 D96 -0.05717 0.00000 0.00000 -0.00006 -0.00006 -0.05723 D97 -2.08560 0.00000 0.00000 -0.00006 -0.00006 -2.08566 D98 1.98684 0.00000 0.00000 -0.00006 -0.00006 1.98678 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000464 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-3.967887D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3906 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5074 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0896 -DE/DX = 0.0 ! ! R8 R(3,15) 2.1452 -DE/DX = 0.0 ! ! R9 R(3,19) 2.3617 -DE/DX = 0.0 ! ! R10 R(4,5) 1.541 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1086 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1101 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5075 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1086 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1101 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0896 -DE/DX = 0.0 ! ! R17 R(6,16) 2.1439 -DE/DX = 0.0 ! ! R18 R(9,19) 2.4131 -DE/DX = 0.0 ! ! R19 R(10,18) 2.3975 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4009 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4123 -DE/DX = 0.0 ! ! R22 R(15,19) 1.0734 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0735 -DE/DX = 0.0 ! ! R24 R(16,22) 1.4124 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4524 -DE/DX = 0.0 ! ! R26 R(17,21) 1.0982 -DE/DX = 0.0 ! ! R27 R(17,22) 1.4524 -DE/DX = 0.0 ! ! R28 R(17,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9412 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1496 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.155 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.946 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1466 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.154 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1948 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.6871 -DE/DX = 0.0 ! ! A9 A(2,3,15) 95.6148 -DE/DX = 0.0 ! ! A10 A(2,3,19) 88.414 -DE/DX = 0.0 ! ! A11 A(4,3,9) 114.8032 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.2157 -DE/DX = 0.0 ! ! A13 A(4,3,19) 122.9145 -DE/DX = 0.0 ! ! A14 A(9,3,15) 98.0362 -DE/DX = 0.0 ! ! A15 A(3,4,5) 112.8086 -DE/DX = 0.0 ! ! A16 A(3,4,10) 109.9025 -DE/DX = 0.0 ! ! A17 A(3,4,14) 107.9333 -DE/DX = 0.0 ! ! A18 A(5,4,10) 110.5876 -DE/DX = 0.0 ! ! A19 A(5,4,14) 109.5673 -DE/DX = 0.0 ! ! A20 A(10,4,14) 105.7643 -DE/DX = 0.0 ! ! A21 A(4,5,6) 112.8077 -DE/DX = 0.0 ! ! A22 A(4,5,11) 110.5886 -DE/DX = 0.0 ! ! A23 A(4,5,13) 109.5667 -DE/DX = 0.0 ! ! A24 A(6,5,11) 109.905 -DE/DX = 0.0 ! ! A25 A(6,5,13) 107.93 -DE/DX = 0.0 ! ! A26 A(11,5,13) 105.7657 -DE/DX = 0.0 ! ! A27 A(1,6,5) 120.1811 -DE/DX = 0.0 ! ! A28 A(1,6,12) 120.6826 -DE/DX = 0.0 ! ! A29 A(1,6,16) 95.6403 -DE/DX = 0.0 ! ! A30 A(5,6,12) 114.8002 -DE/DX = 0.0 ! ! A31 A(5,6,16) 97.2495 -DE/DX = 0.0 ! ! A32 A(12,6,16) 98.0284 -DE/DX = 0.0 ! ! A33 A(4,10,18) 107.6188 -DE/DX = 0.0 ! ! A34 A(3,15,16) 107.757 -DE/DX = 0.0 ! ! A35 A(3,15,18) 102.6317 -DE/DX = 0.0 ! ! A36 A(16,15,18) 109.2087 -DE/DX = 0.0 ! ! A37 A(16,15,19) 131.8564 -DE/DX = 0.0 ! ! A38 A(18,15,19) 111.2141 -DE/DX = 0.0 ! ! A39 A(6,16,15) 107.7774 -DE/DX = 0.0 ! ! A40 A(6,16,20) 87.8444 -DE/DX = 0.0 ! ! A41 A(6,16,22) 102.6369 -DE/DX = 0.0 ! ! A42 A(15,16,20) 131.838 -DE/DX = 0.0 ! ! A43 A(15,16,22) 109.2013 -DE/DX = 0.0 ! ! A44 A(20,16,22) 111.2035 -DE/DX = 0.0 ! ! A45 A(18,17,21) 108.2052 -DE/DX = 0.0 ! ! A46 A(18,17,22) 106.673 -DE/DX = 0.0 ! ! A47 A(18,17,23) 108.7388 -DE/DX = 0.0 ! ! A48 A(21,17,22) 108.2065 -DE/DX = 0.0 ! ! A49 A(21,17,23) 115.8995 -DE/DX = 0.0 ! ! A50 A(22,17,23) 108.7416 -DE/DX = 0.0 ! ! A51 A(10,18,15) 90.6502 -DE/DX = 0.0 ! ! A52 A(10,18,17) 87.5025 -DE/DX = 0.0 ! ! A53 A(15,18,17) 107.4018 -DE/DX = 0.0 ! ! A54 A(9,19,15) 84.0977 -DE/DX = 0.0 ! ! A55 A(16,22,17) 107.4024 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0095 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.1639 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -170.1773 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0039 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 35.3057 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -169.2866 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -66.4726 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -154.6303 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.7773 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 103.5914 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -35.2753 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 169.2589 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 66.4505 -DE/DX = 0.0 ! ! D14 D(1,2,3,19) 92.5181 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 154.6552 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -0.8106 -DE/DX = 0.0 ! ! D17 D(8,2,3,15) -103.6189 -DE/DX = 0.0 ! ! D18 D(8,2,3,19) -77.5514 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 33.5895 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) 157.5037 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -87.6072 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -169.5753 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) -45.6611 -DE/DX = 0.0 ! ! D24 D(9,3,4,14) 69.228 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -67.2335 -DE/DX = 0.0 ! ! D26 D(15,3,4,10) 56.6808 -DE/DX = 0.0 ! ! D27 D(15,3,4,14) 171.5698 -DE/DX = 0.0 ! ! D28 D(19,3,4,5) -76.1965 -DE/DX = 0.0 ! ! D29 D(19,3,4,10) 47.7178 -DE/DX = 0.0 ! ! D30 D(19,3,4,14) 162.6068 -DE/DX = 0.0 ! ! D31 D(2,3,15,16) -58.2626 -DE/DX = 0.0 ! ! D32 D(2,3,15,18) -173.4643 -DE/DX = 0.0 ! ! D33 D(4,3,15,16) 63.1937 -DE/DX = 0.0 ! ! D34 D(4,3,15,18) -52.008 -DE/DX = 0.0 ! ! D35 D(9,3,15,16) 179.6119 -DE/DX = 0.0 ! ! D36 D(9,3,15,18) 64.4102 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.0341 -DE/DX = 0.0 ! ! D38 D(3,4,5,11) 123.5732 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) -120.2242 -DE/DX = 0.0 ! ! D40 D(10,4,5,6) -123.5016 -DE/DX = 0.0 ! ! D41 D(10,4,5,11) 0.0375 -DE/DX = 0.0 ! ! D42 D(10,4,5,13) 116.24 -DE/DX = 0.0 ! ! D43 D(14,4,5,6) 120.2977 -DE/DX = 0.0 ! ! D44 D(14,4,5,11) -116.1632 -DE/DX = 0.0 ! ! D45 D(14,4,5,13) 0.0394 -DE/DX = 0.0 ! ! D46 D(3,4,10,18) -41.928 -DE/DX = 0.0 ! ! D47 D(5,4,10,18) 83.2696 -DE/DX = 0.0 ! ! D48 D(14,4,10,18) -158.1897 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) -33.6471 -DE/DX = 0.0 ! ! D50 D(4,5,6,12) 169.5728 -DE/DX = 0.0 ! ! D51 D(4,5,6,16) 67.2235 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) -157.5639 -DE/DX = 0.0 ! ! D53 D(11,5,6,12) 45.656 -DE/DX = 0.0 ! ! D54 D(11,5,6,16) -56.6934 -DE/DX = 0.0 ! ! D55 D(13,5,6,1) 87.5459 -DE/DX = 0.0 ! ! D56 D(13,5,6,12) -69.2342 -DE/DX = 0.0 ! ! D57 D(13,5,6,16) -171.5835 -DE/DX = 0.0 ! ! D58 D(1,6,16,15) 58.2623 -DE/DX = 0.0 ! ! D59 D(1,6,16,20) -75.2809 -DE/DX = 0.0 ! ! D60 D(1,6,16,22) 173.4662 -DE/DX = 0.0 ! ! D61 D(5,6,16,15) -63.1917 -DE/DX = 0.0 ! ! D62 D(5,6,16,20) 163.2651 -DE/DX = 0.0 ! ! D63 D(5,6,16,22) 52.0122 -DE/DX = 0.0 ! ! D64 D(12,6,16,15) -179.6126 -DE/DX = 0.0 ! ! D65 D(12,6,16,20) 46.8441 -DE/DX = 0.0 ! ! D66 D(12,6,16,22) -64.4087 -DE/DX = 0.0 ! ! D67 D(15,9,19,3) 42.1015 -DE/DX = 0.0 ! ! D68 D(4,10,18,15) 2.4032 -DE/DX = 0.0 ! ! D69 D(4,10,18,17) -104.9872 -DE/DX = 0.0 ! ! D70 D(3,15,16,6) 0.0009 -DE/DX = 0.0 ! ! D71 D(3,15,16,20) 103.5361 -DE/DX = 0.0 ! ! D72 D(3,15,16,22) -110.7888 -DE/DX = 0.0 ! ! D73 D(18,15,16,6) 110.7781 -DE/DX = 0.0 ! ! D74 D(18,15,16,20) -145.6867 -DE/DX = 0.0 ! ! D75 D(18,15,16,22) -0.0117 -DE/DX = 0.0 ! ! D76 D(19,15,16,6) -103.4708 -DE/DX = 0.0 ! ! D77 D(19,15,16,20) 0.0644 -DE/DX = 0.0 ! ! D78 D(19,15,16,22) 145.7394 -DE/DX = 0.0 ! ! D79 D(3,15,18,10) 24.5001 -DE/DX = 0.0 ! ! D80 D(3,15,18,17) 112.0865 -DE/DX = 0.0 ! ! D81 D(16,15,18,10) -89.6453 -DE/DX = 0.0 ! ! D82 D(16,15,18,17) -2.0589 -DE/DX = 0.0 ! ! D83 D(19,15,18,10) 117.0757 -DE/DX = 0.0 ! ! D84 D(19,15,18,17) -155.3379 -DE/DX = 0.0 ! ! D85 D(16,15,19,9) 131.1948 -DE/DX = 0.0 ! ! D86 D(18,15,19,9) -83.5616 -DE/DX = 0.0 ! ! D87 D(6,16,22,17) -112.0905 -DE/DX = 0.0 ! ! D88 D(15,16,22,17) 2.0775 -DE/DX = 0.0 ! ! D89 D(20,16,22,17) 155.294 -DE/DX = 0.0 ! ! D90 D(21,17,18,10) -150.6114 -DE/DX = 0.0 ! ! D91 D(21,17,18,15) 119.4899 -DE/DX = 0.0 ! ! D92 D(22,17,18,10) 93.1672 -DE/DX = 0.0 ! ! D93 D(22,17,18,15) 3.2685 -DE/DX = 0.0 ! ! D94 D(23,17,18,10) -23.9477 -DE/DX = 0.0 ! ! D95 D(23,17,18,15) -113.8465 -DE/DX = 0.0 ! ! D96 D(18,17,22,16) -3.2754 -DE/DX = 0.0 ! ! D97 D(21,17,22,16) -119.496 -DE/DX = 0.0 ! ! D98 D(23,17,22,16) 113.8376 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011907 1.574081 0.007163 2 6 0 0.013879 0.167752 0.002748 3 6 0 -0.918301 -0.487759 0.799719 4 6 0 -1.317051 0.091831 2.132896 5 6 0 -1.318898 1.632784 2.137852 6 6 0 -0.922327 2.221890 0.808149 7 1 0 0.609414 2.122308 -0.714222 8 1 0 0.612893 -0.374218 -0.722130 9 1 0 -1.075800 -1.561502 0.702601 10 1 0 -2.309621 -0.300153 2.433146 11 1 0 -2.312189 2.020463 2.441255 12 1 0 -1.082516 3.295870 0.718055 13 1 0 -0.604233 2.002969 2.902443 14 1 0 -0.602023 -0.281564 2.895582 15 6 0 -2.636609 0.168444 -0.304159 16 6 0 -2.638075 1.569290 -0.299384 17 6 0 -4.377222 0.862358 1.044843 18 8 0 -3.709024 -0.300047 0.486483 19 1 0 -2.371499 -0.544950 -1.061117 20 1 0 -2.375225 2.288155 -1.052005 21 1 0 -5.417392 0.862313 0.692604 22 8 0 -3.711751 2.029996 0.494301 23 1 0 -4.239819 0.858840 2.133768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406337 0.000000 3 C 2.396792 1.390617 0.000000 4 C 2.912376 2.512900 1.507411 0.000000 5 C 2.512832 2.912265 2.539249 1.540962 0.000000 6 C 1.390694 2.396797 2.709664 2.539273 1.507456 7 H 1.085341 2.165410 3.382067 3.992516 3.477405 8 H 2.165391 1.085356 2.161821 3.477508 3.992415 9 H 3.390961 2.160443 1.089570 2.199422 3.510343 10 H 3.845469 3.394764 2.153846 1.108601 2.192026 11 H 3.394920 3.845705 3.305864 2.192032 1.108591 12 H 2.160483 3.390999 3.788071 3.510363 2.199444 13 H 2.991023 3.486877 3.274723 2.180082 1.110127 14 H 3.487591 2.991606 2.129599 1.110126 2.180090 15 C 3.014527 2.668198 2.145164 2.772425 3.137527 16 C 2.667657 3.014706 2.897774 3.137511 2.772072 17 C 4.565937 4.566203 3.721161 3.337996 3.337900 18 O 4.193737 3.783232 2.814514 2.930150 3.489350 19 H 3.363352 2.707357 2.361729 3.423313 4.010474 20 H 2.707422 3.363991 3.641044 4.010881 3.423526 21 H 5.518490 5.518788 4.698509 4.413715 4.413618 22 O 3.782961 4.194032 3.773027 3.489422 2.929981 23 H 4.807410 4.807577 3.824330 3.021734 3.021719 6 7 8 9 10 6 C 0.000000 7 H 2.161888 0.000000 8 H 3.382075 2.496541 0.000000 9 H 3.787974 4.291596 2.508224 0.000000 10 H 3.305434 4.928996 4.301434 2.471457 0.000000 11 H 2.153908 4.301531 4.929260 4.169178 2.320631 12 H 1.089592 2.508245 4.291630 4.857402 4.168778 13 H 2.129595 3.816732 4.502215 4.215108 2.903956 14 H 3.275248 4.502984 3.817387 2.582997 1.769204 15 C 2.897004 3.810827 3.320910 2.538188 2.796309 16 C 2.143900 3.320257 3.811132 3.639579 3.327073 17 C 3.720303 5.435837 5.436227 4.109941 2.748417 18 O 3.772177 5.094939 4.488342 2.927771 2.397462 19 H 3.640008 4.015028 3.008431 2.413071 3.503373 20 H 2.361245 3.008268 4.015706 4.425721 4.341649 21 H 4.697596 6.315785 6.316235 4.972364 3.746873 22 O 2.813576 4.487930 5.095341 4.459875 3.339863 23 H 3.823731 5.763893 5.764148 4.232884 2.271246 11 12 13 14 15 11 H 0.000000 12 H 2.471473 0.000000 13 H 1.769213 2.583002 0.000000 14 H 2.903517 4.215511 2.284544 0.000000 15 C 3.327540 3.638808 4.216436 3.818428 0.000000 16 C 2.796580 2.536933 3.817891 4.216512 1.400855 17 C 2.748734 4.108998 4.357422 4.357284 2.308908 18 O 3.340217 4.459013 4.558560 3.931610 1.412329 19 H 4.341828 4.424798 5.032388 4.342336 1.073405 20 H 3.504069 2.412406 4.342281 5.033006 2.262912 21 H 3.747183 4.971318 5.417655 5.417504 3.034427 22 O 2.397811 2.926668 3.931482 4.558495 2.293218 23 H 2.271492 4.232248 3.888108 3.887730 2.998402 16 17 18 19 20 16 C 0.000000 17 C 2.308968 0.000000 18 O 2.293238 1.452391 0.000000 19 H 2.263031 3.230868 2.060101 0.000000 20 H 1.073450 3.230737 3.293138 2.833122 0.000000 21 H 3.034545 1.098192 2.076557 3.785947 3.785692 22 O 1.412433 1.452352 2.330058 3.293319 2.060100 23 H 2.998425 1.097566 2.082861 3.958350 3.958384 21 22 23 21 H 0.000000 22 O 2.076540 0.000000 23 H 1.861086 2.082862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023226 0.703782 -0.702327 2 6 0 2.023736 -0.702555 -0.702780 3 6 0 1.094832 -1.354848 0.100629 4 6 0 0.703264 -0.771089 1.434117 5 6 0 0.703021 0.769873 1.434731 6 6 0 1.093624 1.354816 0.101429 7 1 0 2.617725 1.249354 -1.428196 8 1 0 2.618607 -1.247187 -1.429073 9 1 0 0.935755 -2.428697 0.007322 10 1 0 -0.288211 -1.161195 1.740367 11 1 0 -0.288361 1.159436 1.741937 12 1 0 0.934092 2.428704 0.009095 13 1 0 1.421832 1.141468 2.194737 14 1 0 1.421668 -1.143076 2.194316 15 6 0 -0.628233 -0.699975 -0.996602 16 6 0 -0.628241 0.700879 -0.995776 17 6 0 -2.361452 -0.000454 0.359009 18 8 0 -1.697210 -1.165122 -0.199357 19 1 0 -0.367596 -1.415775 -1.752842 20 1 0 -0.368374 1.417347 -1.751712 21 1 0 -3.403348 -0.000412 0.011911 22 8 0 -1.697512 1.164936 -0.198105 23 1 0 -2.218676 -0.001046 1.447248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000545 1.0977734 1.0231447 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78359 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62453 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201508 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201239 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258233 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258278 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080666 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857857 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857875 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870175 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857447 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857453 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870185 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.862203 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862208 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993130 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993064 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.791317 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425773 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823232 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823267 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871851 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425897 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876214 Mulliken charges: 1 1 C -0.201508 2 C -0.201239 3 C -0.080927 4 C -0.258233 5 C -0.258278 6 C -0.080666 7 H 0.142143 8 H 0.142125 9 H 0.129825 10 H 0.142553 11 H 0.142547 12 H 0.129815 13 H 0.137797 14 H 0.137792 15 C 0.006870 16 C 0.006936 17 C 0.208683 18 O -0.425773 19 H 0.176768 20 H 0.176733 21 H 0.128149 22 O -0.425897 23 H 0.123786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059365 2 C -0.059114 3 C 0.048898 4 C 0.022112 5 C 0.022066 6 C 0.049148 15 C 0.183638 16 C 0.183669 17 C 0.460618 18 O -0.425773 22 O -0.425897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0681 Y= -0.0005 Z= 0.2345 Tot= 0.2442 N-N= 3.833632364200D+02 E-N=-6.904603912521D+02 KE=-3.754902689957D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C9H12O2|GCF14|02-Mar-2017| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,0.0119065849,1.5740806335,0.0071 626725|C,0.013879251,0.1677515213,0.0027483196|C,-0.9183009529,-0.4877 586013,0.7997186005|C,-1.3170511784,0.0918314905,2.1328959751|C,-1.318 8980299,1.6327844325,2.1378524741|C,-0.9223270193,2.2218897008,0.80814 94489|H,0.609413951,2.1223082033,-0.7142218121|H,0.6128929588,-0.37421 763,-0.7221300889|H,-1.0758004755,-1.5615020914,0.7026007551|H,-2.3096 207905,-0.3001530397,2.4331458475|H,-2.3121886496,2.0204628363,2.44125 48493|H,-1.0825159123,3.2958702826,0.7180550679|H,-0.6042327886,2.0029 689424,2.902442985|H,-0.6020227786,-0.2815640498,2.8955821017|C,-2.636 6088301,0.1684437783,-0.3041590822|C,-2.6380749081,1.5692896499,-0.299 384086|C,-4.3772223166,0.8623580947,1.0448426323|O,-3.709024065,-0.300 047365,0.4864833936|H,-2.3714992214,-0.5449504451,-1.0611166704|H,-2.3 752251645,2.2881545298,-1.0520053826|H,-5.4173920863,0.8623134136,0.69 26043677|O,-3.7117514285,2.0299961361,0.4943008282|H,-4.2398190296,0.8 588398868,2.1337678033||Version=EM64W-G09RevD.01|State=1-A|HF=-0.00543 3|RMSD=4.602e-009|RMSF=5.169e-006|Dipole=-0.0272564,-0.0005029,0.09213 44|PG=C01 [X(C9H12O2)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 16:11:18 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0119065849,1.5740806335,0.0071626725 C,0,0.013879251,0.1677515213,0.0027483196 C,0,-0.9183009529,-0.4877586013,0.7997186005 C,0,-1.3170511784,0.0918314905,2.1328959751 C,0,-1.3188980299,1.6327844325,2.1378524741 C,0,-0.9223270193,2.2218897008,0.8081494489 H,0,0.609413951,2.1223082033,-0.7142218121 H,0,0.6128929588,-0.37421763,-0.7221300889 H,0,-1.0758004755,-1.5615020914,0.7026007551 H,0,-2.3096207905,-0.3001530397,2.4331458475 H,0,-2.3121886496,2.0204628363,2.4412548493 H,0,-1.0825159123,3.2958702826,0.7180550679 H,0,-0.6042327886,2.0029689424,2.902442985 H,0,-0.6020227786,-0.2815640498,2.8955821017 C,0,-2.6366088301,0.1684437783,-0.3041590822 C,0,-2.6380749081,1.5692896499,-0.299384086 C,0,-4.3772223166,0.8623580947,1.0448426323 O,0,-3.709024065,-0.300047365,0.4864833936 H,0,-2.3714992214,-0.5449504451,-1.0611166704 H,0,-2.3752251645,2.2881545298,-1.0520053826 H,0,-5.4173920863,0.8623134136,0.6926043677 O,0,-3.7117514285,2.0299961361,0.4943008282 H,0,-4.2398190296,0.8588398868,2.1337678033 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.1452 calculate D2E/DX2 analytically ! ! R9 R(3,19) 2.3617 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1086 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5075 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1101 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(6,16) 2.1439 calculate D2E/DX2 analytically ! ! R18 R(9,19) 2.4131 calculate D2E/DX2 analytically ! ! R19 R(10,18) 2.3975 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4009 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4123 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0735 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.4124 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4524 calculate D2E/DX2 analytically ! ! R28 R(17,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9412 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1496 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.155 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.946 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1466 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.154 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1948 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6871 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 95.6148 calculate D2E/DX2 analytically ! ! A10 A(2,3,19) 88.414 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 114.8032 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.2157 calculate D2E/DX2 analytically ! ! A13 A(4,3,19) 122.9145 calculate D2E/DX2 analytically ! ! A14 A(9,3,15) 98.0362 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 112.8086 calculate D2E/DX2 analytically ! ! A16 A(3,4,10) 109.9025 calculate D2E/DX2 analytically ! ! A17 A(3,4,14) 107.9333 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 110.5876 calculate D2E/DX2 analytically ! ! A19 A(5,4,14) 109.5673 calculate D2E/DX2 analytically ! ! A20 A(10,4,14) 105.7643 calculate D2E/DX2 analytically ! ! A21 A(4,5,6) 112.8077 calculate D2E/DX2 analytically ! ! A22 A(4,5,11) 110.5886 calculate D2E/DX2 analytically ! ! A23 A(4,5,13) 109.5667 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 109.905 calculate D2E/DX2 analytically ! ! A25 A(6,5,13) 107.93 calculate D2E/DX2 analytically ! ! A26 A(11,5,13) 105.7657 calculate D2E/DX2 analytically ! ! A27 A(1,6,5) 120.1811 calculate D2E/DX2 analytically ! ! A28 A(1,6,12) 120.6826 calculate D2E/DX2 analytically ! ! A29 A(1,6,16) 95.6403 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 114.8002 calculate D2E/DX2 analytically ! ! A31 A(5,6,16) 97.2495 calculate D2E/DX2 analytically ! ! A32 A(12,6,16) 98.0284 calculate D2E/DX2 analytically ! ! A33 A(4,10,18) 107.6188 calculate D2E/DX2 analytically ! ! A34 A(3,15,16) 107.757 calculate D2E/DX2 analytically ! ! A35 A(3,15,18) 102.6317 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 109.2087 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 131.8564 calculate D2E/DX2 analytically ! ! A38 A(18,15,19) 111.2141 calculate D2E/DX2 analytically ! ! A39 A(6,16,15) 107.7774 calculate D2E/DX2 analytically ! ! A40 A(6,16,20) 87.8444 calculate D2E/DX2 analytically ! ! A41 A(6,16,22) 102.6369 calculate D2E/DX2 analytically ! ! A42 A(15,16,20) 131.838 calculate D2E/DX2 analytically ! ! A43 A(15,16,22) 109.2013 calculate D2E/DX2 analytically ! ! A44 A(20,16,22) 111.2035 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 108.2052 calculate D2E/DX2 analytically ! ! A46 A(18,17,22) 106.673 calculate D2E/DX2 analytically ! ! A47 A(18,17,23) 108.7388 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 108.2065 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 115.8995 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 108.7416 calculate D2E/DX2 analytically ! ! A51 A(10,18,15) 90.6502 calculate D2E/DX2 analytically ! ! A52 A(10,18,17) 87.5025 calculate D2E/DX2 analytically ! ! A53 A(15,18,17) 107.4018 calculate D2E/DX2 analytically ! ! A54 A(9,19,15) 84.0977 calculate D2E/DX2 analytically ! ! A55 A(16,22,17) 107.4024 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0095 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.1639 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.1773 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0039 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.3057 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.2866 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -66.4726 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -154.6303 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.7773 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 103.5914 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.2753 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.2589 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 66.4505 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,19) 92.5181 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 154.6552 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -0.8106 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,15) -103.6189 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,19) -77.5514 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 33.5895 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) 157.5037 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) -87.6072 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -169.5753 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) -45.6611 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,14) 69.228 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) -67.2335 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,10) 56.6808 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,14) 171.5698 calculate D2E/DX2 analytically ! ! D28 D(19,3,4,5) -76.1965 calculate D2E/DX2 analytically ! ! D29 D(19,3,4,10) 47.7178 calculate D2E/DX2 analytically ! ! D30 D(19,3,4,14) 162.6068 calculate D2E/DX2 analytically ! ! D31 D(2,3,15,16) -58.2626 calculate D2E/DX2 analytically ! ! D32 D(2,3,15,18) -173.4643 calculate D2E/DX2 analytically ! ! D33 D(4,3,15,16) 63.1937 calculate D2E/DX2 analytically ! ! D34 D(4,3,15,18) -52.008 calculate D2E/DX2 analytically ! ! D35 D(9,3,15,16) 179.6119 calculate D2E/DX2 analytically ! ! D36 D(9,3,15,18) 64.4102 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 0.0341 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,11) 123.5732 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,13) -120.2242 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,6) -123.5016 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,11) 0.0375 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,13) 116.24 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,6) 120.2977 calculate D2E/DX2 analytically ! ! D44 D(14,4,5,11) -116.1632 calculate D2E/DX2 analytically ! ! D45 D(14,4,5,13) 0.0394 calculate D2E/DX2 analytically ! ! D46 D(3,4,10,18) -41.928 calculate D2E/DX2 analytically ! ! D47 D(5,4,10,18) 83.2696 calculate D2E/DX2 analytically ! ! D48 D(14,4,10,18) -158.1897 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,1) -33.6471 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,12) 169.5728 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,16) 67.2235 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,1) -157.5639 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,12) 45.656 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,16) -56.6934 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,1) 87.5459 calculate D2E/DX2 analytically ! ! D56 D(13,5,6,12) -69.2342 calculate D2E/DX2 analytically ! ! D57 D(13,5,6,16) -171.5835 calculate D2E/DX2 analytically ! ! D58 D(1,6,16,15) 58.2623 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,20) -75.2809 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,22) 173.4662 calculate D2E/DX2 analytically ! ! D61 D(5,6,16,15) -63.1917 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,20) 163.2651 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,22) 52.0122 calculate D2E/DX2 analytically ! ! D64 D(12,6,16,15) -179.6126 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,20) 46.8441 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,22) -64.4087 calculate D2E/DX2 analytically ! ! D67 D(15,9,19,3) 42.1015 calculate D2E/DX2 analytically ! ! D68 D(4,10,18,15) 2.4032 calculate D2E/DX2 analytically ! ! D69 D(4,10,18,17) -104.9872 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,6) 0.0009 calculate D2E/DX2 analytically ! ! D71 D(3,15,16,20) 103.5361 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,22) -110.7888 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,6) 110.7781 calculate D2E/DX2 analytically ! ! D74 D(18,15,16,20) -145.6867 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,22) -0.0117 calculate D2E/DX2 analytically ! ! D76 D(19,15,16,6) -103.4708 calculate D2E/DX2 analytically ! ! D77 D(19,15,16,20) 0.0644 calculate D2E/DX2 analytically ! ! D78 D(19,15,16,22) 145.7394 calculate D2E/DX2 analytically ! ! D79 D(3,15,18,10) 24.5001 calculate D2E/DX2 analytically ! ! D80 D(3,15,18,17) 112.0865 calculate D2E/DX2 analytically ! ! D81 D(16,15,18,10) -89.6453 calculate D2E/DX2 analytically ! ! D82 D(16,15,18,17) -2.0589 calculate D2E/DX2 analytically ! ! D83 D(19,15,18,10) 117.0757 calculate D2E/DX2 analytically ! ! D84 D(19,15,18,17) -155.3379 calculate D2E/DX2 analytically ! ! D85 D(16,15,19,9) 131.1948 calculate D2E/DX2 analytically ! ! D86 D(18,15,19,9) -83.5616 calculate D2E/DX2 analytically ! ! D87 D(6,16,22,17) -112.0905 calculate D2E/DX2 analytically ! ! D88 D(15,16,22,17) 2.0775 calculate D2E/DX2 analytically ! ! D89 D(20,16,22,17) 155.294 calculate D2E/DX2 analytically ! ! D90 D(21,17,18,10) -150.6114 calculate D2E/DX2 analytically ! ! D91 D(21,17,18,15) 119.4899 calculate D2E/DX2 analytically ! ! D92 D(22,17,18,10) 93.1672 calculate D2E/DX2 analytically ! ! D93 D(22,17,18,15) 3.2685 calculate D2E/DX2 analytically ! ! D94 D(23,17,18,10) -23.9477 calculate D2E/DX2 analytically ! ! D95 D(23,17,18,15) -113.8465 calculate D2E/DX2 analytically ! ! D96 D(18,17,22,16) -3.2754 calculate D2E/DX2 analytically ! ! D97 D(21,17,22,16) -119.496 calculate D2E/DX2 analytically ! ! D98 D(23,17,22,16) 113.8376 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011907 1.574081 0.007163 2 6 0 0.013879 0.167752 0.002748 3 6 0 -0.918301 -0.487759 0.799719 4 6 0 -1.317051 0.091831 2.132896 5 6 0 -1.318898 1.632784 2.137852 6 6 0 -0.922327 2.221890 0.808149 7 1 0 0.609414 2.122308 -0.714222 8 1 0 0.612893 -0.374218 -0.722130 9 1 0 -1.075800 -1.561502 0.702601 10 1 0 -2.309621 -0.300153 2.433146 11 1 0 -2.312189 2.020463 2.441255 12 1 0 -1.082516 3.295870 0.718055 13 1 0 -0.604233 2.002969 2.902443 14 1 0 -0.602023 -0.281564 2.895582 15 6 0 -2.636609 0.168444 -0.304159 16 6 0 -2.638075 1.569290 -0.299384 17 6 0 -4.377222 0.862358 1.044843 18 8 0 -3.709024 -0.300047 0.486483 19 1 0 -2.371499 -0.544950 -1.061117 20 1 0 -2.375225 2.288155 -1.052005 21 1 0 -5.417392 0.862313 0.692604 22 8 0 -3.711751 2.029996 0.494301 23 1 0 -4.239819 0.858840 2.133768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406337 0.000000 3 C 2.396792 1.390617 0.000000 4 C 2.912376 2.512900 1.507411 0.000000 5 C 2.512832 2.912265 2.539249 1.540962 0.000000 6 C 1.390694 2.396797 2.709664 2.539273 1.507456 7 H 1.085341 2.165410 3.382067 3.992516 3.477405 8 H 2.165391 1.085356 2.161821 3.477508 3.992415 9 H 3.390961 2.160443 1.089570 2.199422 3.510343 10 H 3.845469 3.394764 2.153846 1.108601 2.192026 11 H 3.394920 3.845705 3.305864 2.192032 1.108591 12 H 2.160483 3.390999 3.788071 3.510363 2.199444 13 H 2.991023 3.486877 3.274723 2.180082 1.110127 14 H 3.487591 2.991606 2.129599 1.110126 2.180090 15 C 3.014527 2.668198 2.145164 2.772425 3.137527 16 C 2.667657 3.014706 2.897774 3.137511 2.772072 17 C 4.565937 4.566203 3.721161 3.337996 3.337900 18 O 4.193737 3.783232 2.814514 2.930150 3.489350 19 H 3.363352 2.707357 2.361729 3.423313 4.010474 20 H 2.707422 3.363991 3.641044 4.010881 3.423526 21 H 5.518490 5.518788 4.698509 4.413715 4.413618 22 O 3.782961 4.194032 3.773027 3.489422 2.929981 23 H 4.807410 4.807577 3.824330 3.021734 3.021719 6 7 8 9 10 6 C 0.000000 7 H 2.161888 0.000000 8 H 3.382075 2.496541 0.000000 9 H 3.787974 4.291596 2.508224 0.000000 10 H 3.305434 4.928996 4.301434 2.471457 0.000000 11 H 2.153908 4.301531 4.929260 4.169178 2.320631 12 H 1.089592 2.508245 4.291630 4.857402 4.168778 13 H 2.129595 3.816732 4.502215 4.215108 2.903956 14 H 3.275248 4.502984 3.817387 2.582997 1.769204 15 C 2.897004 3.810827 3.320910 2.538188 2.796309 16 C 2.143900 3.320257 3.811132 3.639579 3.327073 17 C 3.720303 5.435837 5.436227 4.109941 2.748417 18 O 3.772177 5.094939 4.488342 2.927771 2.397462 19 H 3.640008 4.015028 3.008431 2.413071 3.503373 20 H 2.361245 3.008268 4.015706 4.425721 4.341649 21 H 4.697596 6.315785 6.316235 4.972364 3.746873 22 O 2.813576 4.487930 5.095341 4.459875 3.339863 23 H 3.823731 5.763893 5.764148 4.232884 2.271246 11 12 13 14 15 11 H 0.000000 12 H 2.471473 0.000000 13 H 1.769213 2.583002 0.000000 14 H 2.903517 4.215511 2.284544 0.000000 15 C 3.327540 3.638808 4.216436 3.818428 0.000000 16 C 2.796580 2.536933 3.817891 4.216512 1.400855 17 C 2.748734 4.108998 4.357422 4.357284 2.308908 18 O 3.340217 4.459013 4.558560 3.931610 1.412329 19 H 4.341828 4.424798 5.032388 4.342336 1.073405 20 H 3.504069 2.412406 4.342281 5.033006 2.262912 21 H 3.747183 4.971318 5.417655 5.417504 3.034427 22 O 2.397811 2.926668 3.931482 4.558495 2.293218 23 H 2.271492 4.232248 3.888108 3.887730 2.998402 16 17 18 19 20 16 C 0.000000 17 C 2.308968 0.000000 18 O 2.293238 1.452391 0.000000 19 H 2.263031 3.230868 2.060101 0.000000 20 H 1.073450 3.230737 3.293138 2.833122 0.000000 21 H 3.034545 1.098192 2.076557 3.785947 3.785692 22 O 1.412433 1.452352 2.330058 3.293319 2.060100 23 H 2.998425 1.097566 2.082861 3.958350 3.958384 21 22 23 21 H 0.000000 22 O 2.076540 0.000000 23 H 1.861086 2.082862 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023226 0.703782 -0.702327 2 6 0 2.023736 -0.702555 -0.702780 3 6 0 1.094832 -1.354848 0.100629 4 6 0 0.703264 -0.771089 1.434117 5 6 0 0.703021 0.769873 1.434731 6 6 0 1.093624 1.354816 0.101429 7 1 0 2.617725 1.249354 -1.428196 8 1 0 2.618607 -1.247187 -1.429073 9 1 0 0.935755 -2.428697 0.007322 10 1 0 -0.288211 -1.161195 1.740367 11 1 0 -0.288361 1.159436 1.741937 12 1 0 0.934092 2.428704 0.009095 13 1 0 1.421832 1.141468 2.194737 14 1 0 1.421668 -1.143076 2.194316 15 6 0 -0.628233 -0.699975 -0.996602 16 6 0 -0.628241 0.700879 -0.995776 17 6 0 -2.361452 -0.000454 0.359009 18 8 0 -1.697210 -1.165122 -0.199357 19 1 0 -0.367596 -1.415775 -1.752842 20 1 0 -0.368374 1.417347 -1.751712 21 1 0 -3.403348 -0.000412 0.011911 22 8 0 -1.697512 1.164936 -0.198105 23 1 0 -2.218676 -0.001046 1.447248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000545 1.0977734 1.0231447 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3632364200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\exo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543299810721E-02 A.U. after 2 cycles NFock= 1 Conv=0.44D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.36D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.31D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.18D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.06D-06 Max=8.52D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.26D-07 Max=1.63D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=3.58D-08 Max=7.09D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.17D-08 Max=2.01D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.29D-09 Max=2.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78359 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62453 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201508 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201239 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258233 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258278 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080666 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857857 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857875 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870175 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857447 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857453 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870185 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.862203 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862208 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993130 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993064 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.791317 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425773 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823232 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823267 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871851 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425897 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876214 Mulliken charges: 1 1 C -0.201508 2 C -0.201239 3 C -0.080927 4 C -0.258233 5 C -0.258278 6 C -0.080666 7 H 0.142143 8 H 0.142125 9 H 0.129825 10 H 0.142553 11 H 0.142547 12 H 0.129815 13 H 0.137797 14 H 0.137792 15 C 0.006870 16 C 0.006936 17 C 0.208683 18 O -0.425773 19 H 0.176768 20 H 0.176733 21 H 0.128149 22 O -0.425897 23 H 0.123786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059365 2 C -0.059114 3 C 0.048898 4 C 0.022112 5 C 0.022066 6 C 0.049148 15 C 0.183638 16 C 0.183669 17 C 0.460618 18 O -0.425773 22 O -0.425897 APT charges: 1 1 C -0.240142 2 C -0.239453 3 C -0.040724 4 C -0.258923 5 C -0.258915 6 C -0.040332 7 H 0.168998 8 H 0.168937 9 H 0.120321 10 H 0.127610 11 H 0.127626 12 H 0.120406 13 H 0.131494 14 H 0.131510 15 C 0.174207 16 C 0.173440 17 C 0.403174 18 O -0.612169 19 H 0.142912 20 H 0.143016 21 H 0.102908 22 O -0.611667 23 H 0.065665 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.071144 2 C -0.070515 3 C 0.079597 4 C 0.000198 5 C 0.000205 6 C 0.080074 15 C 0.317119 16 C 0.316456 17 C 0.571748 18 O -0.612169 22 O -0.611667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0681 Y= -0.0005 Z= 0.2345 Tot= 0.2442 N-N= 3.833632364200D+02 E-N=-6.904603912517D+02 KE=-3.754902690012D+01 Exact polarizability: 101.001 0.015 86.917 -7.308 0.002 62.028 Approx polarizability: 81.512 0.018 83.843 -10.171 0.007 46.266 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -959.2555 -2.8556 -2.0879 -0.5781 -0.0067 1.0306 Low frequencies --- 3.4722 90.7425 111.8161 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9810113 7.8736275 13.0185484 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -959.2555 90.7425 111.8160 Red. masses -- 6.6449 4.4317 5.2232 Frc consts -- 3.6025 0.0215 0.0385 IR Inten -- 15.8003 0.2245 0.7015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.05 -0.08 0.07 0.02 -0.09 -0.06 -0.09 2 6 -0.04 -0.11 0.05 0.08 0.07 -0.02 0.09 -0.06 0.09 3 6 0.31 -0.07 0.12 0.20 -0.07 -0.01 0.23 -0.09 0.19 4 6 -0.01 0.00 -0.02 0.08 -0.15 -0.02 0.00 0.01 0.06 5 6 -0.01 0.00 -0.02 -0.08 -0.15 0.02 0.00 0.01 -0.06 6 6 0.31 0.07 0.12 -0.20 -0.07 0.01 -0.23 -0.09 -0.19 7 1 -0.15 -0.05 -0.16 -0.13 0.17 0.05 -0.15 -0.07 -0.14 8 1 -0.15 0.05 -0.16 0.13 0.17 -0.05 0.15 -0.07 0.14 9 1 0.01 -0.02 0.02 0.29 -0.07 -0.07 0.23 -0.09 0.21 10 1 -0.01 -0.01 -0.07 0.10 -0.26 -0.08 -0.06 0.03 -0.09 11 1 -0.01 0.01 -0.07 -0.10 -0.26 0.08 0.06 0.03 0.09 12 1 0.01 0.02 0.02 -0.29 -0.07 0.07 -0.23 -0.09 -0.21 13 1 -0.04 -0.02 0.04 -0.07 -0.10 -0.02 0.15 0.07 -0.23 14 1 -0.04 0.02 0.04 0.07 -0.10 0.01 -0.15 0.07 0.23 15 6 -0.26 0.14 -0.19 -0.05 -0.04 0.06 -0.05 0.11 -0.10 16 6 -0.26 -0.14 -0.19 0.05 -0.04 -0.05 0.05 0.11 0.10 17 6 -0.02 0.00 0.01 0.00 0.18 0.00 0.00 -0.02 0.00 18 8 0.00 -0.01 0.01 -0.01 0.09 0.17 -0.03 0.03 -0.18 19 1 0.30 -0.13 0.28 -0.03 -0.16 0.18 0.21 0.12 0.01 20 1 0.30 0.13 0.28 0.03 -0.16 -0.18 -0.21 0.12 -0.01 21 1 -0.02 0.00 0.01 0.00 0.13 0.00 0.00 0.05 0.00 22 8 0.00 0.01 0.01 0.01 0.09 -0.17 0.03 0.03 0.18 23 1 -0.01 0.00 0.01 0.00 0.32 0.00 0.00 -0.21 0.00 4 5 6 A A A Frequencies -- 166.4730 207.8551 214.5122 Red. masses -- 2.4616 4.3843 1.9837 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9372 9.8872 0.0537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 -0.07 0.00 -0.03 0.03 -0.06 0.02 2 6 0.01 0.00 -0.04 -0.07 0.00 -0.03 -0.03 -0.06 -0.02 3 6 0.04 0.00 0.00 0.01 0.00 0.08 -0.01 -0.03 0.01 4 6 0.08 0.00 0.01 0.20 0.00 0.13 0.15 -0.01 0.05 5 6 0.08 0.00 0.01 0.20 0.00 0.13 -0.15 -0.01 -0.05 6 6 0.04 0.00 0.00 0.01 0.00 0.08 0.01 -0.03 -0.01 7 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 0.08 -0.07 0.06 8 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 -0.08 -0.07 -0.06 9 1 0.05 0.00 0.01 -0.01 0.00 0.10 -0.10 -0.02 0.01 10 1 0.07 0.02 0.02 0.24 0.01 0.27 0.30 -0.17 0.29 11 1 0.07 -0.02 0.02 0.24 -0.01 0.27 -0.30 -0.17 -0.29 12 1 0.05 0.00 0.01 -0.01 0.00 0.10 0.10 -0.02 -0.01 13 1 0.08 0.01 0.00 0.32 0.00 0.03 -0.41 0.19 0.09 14 1 0.08 -0.01 0.00 0.32 0.00 0.03 0.41 0.19 -0.09 15 6 0.00 0.00 0.07 0.02 0.00 0.04 0.02 0.08 -0.01 16 6 0.00 0.00 0.07 0.02 0.00 0.04 -0.02 0.08 0.01 17 6 -0.22 0.00 -0.20 -0.01 0.00 -0.01 0.00 -0.01 0.00 18 8 -0.01 0.00 0.07 -0.15 0.01 -0.19 0.06 0.02 0.00 19 1 0.00 0.00 0.07 0.09 0.01 0.05 0.04 0.11 -0.03 20 1 0.01 0.00 0.07 0.09 -0.01 0.05 -0.04 0.11 0.03 21 1 -0.09 0.00 -0.61 -0.09 0.00 0.25 0.00 -0.06 0.00 22 8 -0.01 0.00 0.07 -0.15 -0.01 -0.19 -0.06 0.02 0.00 23 1 -0.65 0.00 -0.15 0.27 0.00 -0.05 0.00 -0.01 0.00 7 8 9 A A A Frequencies -- 226.8011 258.4326 357.8203 Red. masses -- 4.7465 4.7860 2.7924 Frc consts -- 0.1439 0.1883 0.2106 IR Inten -- 0.4107 0.8412 1.8016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 0.13 2 6 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 3 6 0.01 0.04 -0.02 0.09 0.01 -0.09 -0.11 0.02 -0.05 4 6 0.12 0.04 0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 5 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 6 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 -0.11 -0.02 -0.05 7 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 8 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 9 1 0.04 0.04 0.00 0.11 0.01 -0.12 -0.26 0.05 -0.14 10 1 0.22 -0.09 0.18 -0.02 -0.01 -0.17 0.19 0.00 0.24 11 1 -0.22 -0.09 -0.19 -0.02 0.01 -0.17 0.19 0.00 0.24 12 1 -0.04 0.04 0.00 0.11 -0.01 -0.12 -0.26 -0.05 -0.14 13 1 -0.31 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 14 1 0.31 0.18 -0.09 -0.06 0.00 -0.06 0.30 0.01 -0.15 15 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 16 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 -0.11 -0.01 -0.13 17 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 18 8 -0.25 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 19 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 20 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 21 1 0.00 0.31 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 22 8 0.25 -0.02 0.13 -0.19 -0.01 -0.04 0.02 0.01 0.03 23 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 10 11 12 A A A Frequencies -- 452.5373 517.8608 558.1865 Red. masses -- 2.6284 4.4175 4.9170 Frc consts -- 0.3171 0.6980 0.9026 IR Inten -- 1.7746 0.6695 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 0.16 0.13 -0.04 -0.03 -0.11 0.16 2 6 -0.14 0.00 -0.15 -0.16 0.13 0.04 0.03 -0.11 -0.15 3 6 0.08 -0.02 0.04 -0.04 0.03 0.13 0.08 -0.05 -0.05 4 6 0.00 0.05 -0.01 -0.04 -0.17 0.17 0.02 0.09 -0.09 5 6 0.00 0.05 0.01 0.05 -0.17 -0.17 -0.02 0.09 0.09 6 6 -0.08 -0.02 -0.04 0.04 0.03 -0.13 -0.08 -0.04 0.05 7 1 0.42 0.06 0.43 0.37 0.06 0.10 0.07 0.00 0.30 8 1 -0.42 0.06 -0.43 -0.37 0.06 -0.10 -0.07 0.00 -0.30 9 1 0.03 -0.01 0.07 0.09 0.01 0.01 0.11 -0.07 0.11 10 1 -0.06 0.08 -0.13 -0.06 -0.12 0.17 -0.04 0.10 -0.24 11 1 0.06 0.08 0.13 0.06 -0.12 -0.17 0.04 0.10 0.24 12 1 -0.03 -0.01 -0.07 -0.09 0.01 -0.01 -0.11 -0.07 -0.11 13 1 0.12 0.05 -0.10 0.11 -0.14 -0.23 0.10 0.05 0.01 14 1 -0.12 0.05 0.10 -0.10 -0.14 0.23 -0.10 0.05 -0.01 15 6 -0.10 -0.01 -0.08 0.12 0.01 0.13 0.23 0.00 0.22 16 6 0.10 -0.01 0.08 -0.12 0.01 -0.13 -0.23 0.00 -0.22 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.02 -0.02 0.03 -0.01 0.01 -0.04 -0.02 0.04 -0.08 19 1 -0.04 -0.02 -0.03 0.16 -0.03 0.16 0.25 -0.05 0.24 20 1 0.04 -0.03 0.03 -0.16 -0.03 -0.16 -0.25 -0.05 -0.24 21 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 22 8 -0.02 -0.02 -0.03 0.01 0.01 0.04 0.02 0.04 0.08 23 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 571.8312 696.3179 770.5301 Red. masses -- 5.9360 6.8904 5.6680 Frc consts -- 1.1436 1.9684 1.9827 IR Inten -- 1.9421 0.6827 4.7886 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 -0.16 -0.01 0.00 0.01 -0.06 -0.04 0.03 2 6 0.15 0.02 -0.16 -0.01 0.00 0.01 0.06 -0.04 -0.03 3 6 0.03 0.35 0.03 0.00 -0.02 0.01 0.04 0.07 0.02 4 6 -0.05 0.04 0.19 0.02 0.00 0.01 0.02 -0.02 0.03 5 6 -0.05 -0.04 0.19 0.02 0.00 0.01 -0.01 -0.02 -0.03 6 6 0.03 -0.35 0.03 0.00 0.02 0.01 -0.04 0.07 -0.02 7 1 0.00 0.19 -0.10 -0.01 -0.01 0.00 0.00 -0.03 0.08 8 1 0.00 -0.19 -0.11 -0.01 0.01 0.00 0.00 -0.03 -0.08 9 1 -0.02 0.33 0.04 0.05 -0.03 0.04 -0.31 0.13 -0.18 10 1 -0.09 -0.05 -0.02 -0.02 0.05 -0.04 -0.02 -0.03 -0.08 11 1 -0.09 0.05 -0.02 -0.02 -0.05 -0.04 0.02 -0.04 0.07 12 1 -0.02 -0.33 0.04 0.05 0.03 0.04 0.31 0.13 0.18 13 1 -0.16 0.12 0.20 -0.03 0.03 0.03 0.09 -0.04 -0.11 14 1 -0.17 -0.12 0.20 -0.03 -0.03 0.03 -0.10 -0.05 0.11 15 6 -0.07 0.00 -0.09 0.14 0.02 -0.14 -0.12 0.25 0.17 16 6 -0.07 0.00 -0.09 0.14 -0.02 -0.14 0.12 0.25 -0.17 17 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 -0.17 0.00 18 8 -0.01 0.01 0.01 0.01 0.37 0.00 -0.16 -0.15 0.10 19 1 -0.11 -0.03 -0.08 -0.17 -0.31 0.08 -0.15 0.27 0.15 20 1 -0.11 0.03 -0.08 -0.17 0.31 0.08 0.14 0.27 -0.15 21 1 -0.02 0.00 0.01 -0.24 0.00 0.19 0.00 0.13 0.00 22 8 -0.01 0.00 0.01 0.01 -0.37 0.00 0.16 -0.15 -0.10 23 1 -0.02 0.00 0.01 -0.36 0.00 0.21 0.00 0.09 0.00 16 17 18 A A A Frequencies -- 772.0507 792.4331 829.4439 Red. masses -- 1.2638 1.1543 2.3434 Frc consts -- 0.4438 0.4271 0.9499 IR Inten -- 8.7561 63.8874 11.0738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 2 6 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 3 6 0.00 -0.04 0.01 0.02 -0.02 0.02 0.03 0.12 0.02 4 6 0.09 0.00 0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 5 6 0.09 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 6 6 0.00 0.04 0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 7 1 0.07 -0.01 0.07 0.33 0.05 0.30 0.02 -0.03 0.16 8 1 0.07 0.01 0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 9 1 0.06 -0.05 0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 10 1 -0.15 0.24 -0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 11 1 -0.15 -0.24 -0.31 0.06 0.09 0.12 0.04 -0.05 0.09 12 1 0.06 0.05 0.04 0.39 0.09 0.24 0.30 0.17 0.13 13 1 -0.30 0.25 0.23 0.11 -0.09 -0.06 0.16 -0.05 -0.24 14 1 -0.30 -0.25 0.22 0.11 0.09 -0.06 -0.16 -0.05 0.24 15 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 16 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 19 1 -0.22 0.08 -0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 20 1 -0.22 -0.08 -0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 21 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.00 22 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 23 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 858.8883 860.6512 933.2901 Red. masses -- 1.3218 1.1751 1.7244 Frc consts -- 0.5745 0.5129 0.8849 IR Inten -- 20.4669 19.5014 3.0739 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 0.05 -0.01 0.04 0.01 -0.04 0.12 2 6 -0.03 0.03 0.02 0.05 0.01 0.03 -0.01 -0.04 -0.12 3 6 0.01 -0.07 0.01 0.03 -0.02 0.01 -0.01 0.08 -0.01 4 6 0.00 0.02 -0.01 -0.03 -0.02 0.00 -0.06 -0.03 0.04 5 6 -0.01 0.02 0.01 -0.03 0.01 0.00 0.06 -0.03 -0.05 6 6 -0.01 -0.07 0.00 0.03 0.03 0.02 0.01 0.08 0.00 7 1 -0.04 0.04 -0.07 -0.28 -0.06 -0.27 -0.31 -0.08 -0.19 8 1 -0.01 0.04 0.03 -0.28 0.05 -0.28 0.30 -0.08 0.18 9 1 0.21 -0.10 0.09 0.15 -0.04 0.02 0.43 -0.02 0.30 10 1 0.00 0.03 0.00 0.05 -0.12 0.09 0.01 -0.06 0.20 11 1 0.01 0.05 0.01 0.05 0.12 0.08 -0.01 -0.06 -0.20 12 1 -0.18 -0.10 -0.08 0.17 0.05 0.03 -0.43 -0.02 -0.30 13 1 0.00 0.05 -0.01 0.08 -0.14 -0.02 -0.07 -0.04 0.07 14 1 0.01 0.07 0.01 0.08 0.13 -0.02 0.07 -0.04 -0.07 15 6 0.06 0.00 0.02 0.00 -0.02 -0.02 -0.02 0.02 -0.01 16 6 -0.06 0.01 -0.02 0.01 0.02 -0.01 0.02 0.02 0.01 17 6 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 18 8 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.45 0.29 -0.43 -0.33 0.14 -0.29 -0.05 -0.01 0.01 20 1 0.39 0.26 0.38 -0.39 -0.18 -0.35 0.05 -0.01 -0.01 21 1 0.00 0.08 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.00 22 8 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 945.8614 957.8804 978.2357 Red. masses -- 1.4046 1.4637 2.1228 Frc consts -- 0.7404 0.7912 1.1969 IR Inten -- 0.1635 1.4337 45.9756 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 -0.10 -0.03 -0.07 0.01 0.00 0.01 2 6 0.02 0.01 0.06 0.10 -0.03 0.07 -0.01 0.00 -0.01 3 6 -0.06 0.05 -0.01 -0.01 0.04 0.00 0.00 0.01 0.00 4 6 0.03 0.05 -0.05 -0.06 -0.01 -0.02 0.00 -0.01 -0.01 5 6 0.03 -0.05 -0.05 0.06 -0.01 0.02 0.00 0.00 0.01 6 6 -0.06 -0.05 -0.01 0.01 0.04 0.00 0.00 0.01 0.00 7 1 -0.24 -0.01 -0.16 0.40 0.01 0.38 -0.03 -0.02 -0.04 8 1 -0.25 0.01 -0.16 -0.40 0.01 -0.38 0.03 -0.02 0.04 9 1 0.41 -0.05 0.32 0.26 -0.02 0.14 0.05 0.00 0.05 10 1 -0.02 0.15 -0.05 0.03 -0.04 0.18 0.00 -0.02 0.00 11 1 -0.02 -0.15 -0.05 -0.03 -0.04 -0.18 0.00 -0.02 0.00 12 1 0.41 0.05 0.32 -0.26 -0.02 -0.14 -0.05 0.00 -0.05 13 1 -0.01 0.08 -0.08 -0.13 -0.03 0.18 -0.03 -0.02 0.03 14 1 -0.01 -0.08 -0.07 0.13 -0.03 -0.18 0.03 -0.02 -0.03 15 6 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.03 0.01 -0.03 16 6 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.03 0.01 0.03 17 6 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.23 0.00 18 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.13 0.01 19 1 0.13 -0.18 0.19 -0.02 0.03 -0.03 0.43 0.29 -0.14 20 1 0.13 0.18 0.19 0.02 0.03 0.03 -0.43 0.29 0.14 21 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.56 0.00 22 8 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.13 -0.01 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 25 26 27 A A A Frequencies -- 986.9218 1001.0008 1008.2540 Red. masses -- 1.4889 2.3662 1.6368 Frc consts -- 0.8545 1.3969 0.9804 IR Inten -- 1.2126 10.6453 2.0308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 0.01 0.02 -0.02 -0.05 2 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.02 0.05 3 6 0.00 0.00 0.00 0.02 0.07 0.09 -0.06 0.07 -0.01 4 6 0.00 0.00 0.00 0.03 0.16 -0.13 0.13 -0.01 -0.04 5 6 0.00 0.00 0.00 0.03 -0.16 -0.13 -0.13 -0.01 0.04 6 6 0.00 0.00 0.00 0.02 -0.07 0.09 0.06 0.07 0.01 7 1 0.00 0.00 0.00 0.01 0.13 0.14 0.15 -0.20 -0.07 8 1 0.00 0.00 0.00 0.01 -0.13 0.14 -0.15 -0.20 0.07 9 1 0.00 0.00 -0.01 -0.33 0.11 0.25 0.28 -0.02 0.25 10 1 0.00 -0.01 0.00 0.03 0.13 -0.08 0.01 -0.13 -0.43 11 1 0.00 0.01 0.00 0.03 -0.13 -0.09 0.00 -0.13 0.43 12 1 0.00 0.00 -0.01 -0.33 -0.11 0.25 -0.28 -0.02 -0.25 13 1 -0.01 0.01 0.01 0.04 -0.24 -0.05 0.15 -0.12 -0.14 14 1 -0.01 -0.01 0.01 0.04 0.24 -0.05 -0.15 -0.12 0.14 15 6 -0.01 0.00 0.00 0.01 0.01 0.03 -0.01 0.01 0.00 16 6 -0.01 0.00 0.00 0.01 -0.01 0.03 0.01 0.01 0.00 17 6 0.13 0.00 0.14 -0.03 0.00 0.03 0.00 -0.01 0.00 18 8 -0.03 0.00 -0.04 0.01 0.01 -0.02 0.00 0.00 0.00 19 1 0.01 0.01 0.00 -0.09 0.26 -0.24 -0.01 -0.01 0.02 20 1 0.01 -0.01 0.00 -0.09 -0.26 -0.24 0.01 -0.02 -0.02 21 1 0.32 0.00 -0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 22 8 -0.03 0.00 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 23 1 -0.66 0.00 0.18 -0.06 0.00 0.03 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1029.7585 1045.1218 1052.9711 Red. masses -- 1.0700 1.8260 2.1232 Frc consts -- 0.6685 1.1751 1.3870 IR Inten -- 0.3708 41.2280 14.0615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 3 6 0.00 -0.01 -0.01 0.02 0.00 0.03 0.08 0.08 0.11 4 6 0.00 0.00 0.01 0.00 0.02 -0.02 -0.04 -0.02 -0.13 5 6 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.04 -0.01 0.13 6 6 0.00 -0.01 0.01 0.02 0.00 0.03 -0.08 0.08 -0.11 7 1 0.00 0.02 0.01 0.02 0.02 0.03 0.08 -0.30 -0.21 8 1 0.00 0.02 -0.01 0.02 -0.02 0.03 -0.08 -0.30 0.21 9 1 0.01 -0.01 -0.01 -0.16 0.03 -0.01 -0.23 0.12 -0.05 10 1 -0.01 0.02 0.00 0.02 -0.03 -0.03 0.08 -0.25 -0.04 11 1 0.01 0.02 0.00 0.02 0.03 -0.03 -0.08 -0.26 0.04 12 1 -0.01 -0.01 0.01 -0.16 -0.03 -0.01 0.23 0.12 0.05 13 1 0.01 0.00 -0.02 -0.01 -0.14 0.06 -0.18 -0.13 0.32 14 1 -0.01 0.00 0.02 -0.01 0.14 0.06 0.18 -0.13 -0.32 15 6 -0.01 0.00 0.02 0.00 -0.03 0.01 0.05 -0.01 -0.01 16 6 0.01 0.00 -0.02 0.00 0.03 0.01 -0.05 -0.02 0.01 17 6 0.00 -0.03 0.00 0.17 0.00 -0.14 0.00 -0.04 0.00 18 8 0.02 0.02 0.02 -0.06 0.05 0.04 -0.02 0.02 0.02 19 1 -0.07 -0.06 0.05 -0.41 -0.40 0.21 -0.05 0.01 -0.06 20 1 0.07 -0.06 -0.05 -0.41 0.40 0.22 0.05 0.01 0.06 21 1 0.00 0.62 0.00 0.14 0.00 -0.13 0.00 0.09 0.00 22 8 -0.02 0.02 -0.02 -0.06 -0.05 0.04 0.02 0.02 -0.02 23 1 0.00 -0.77 0.00 0.16 0.00 -0.11 0.00 -0.05 0.00 31 32 33 A A A Frequencies -- 1068.6700 1086.3452 1108.8446 Red. masses -- 4.2523 3.3632 1.4944 Frc consts -- 2.8613 2.3385 1.0826 IR Inten -- 1.8326 30.9532 2.3785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 0.01 0.06 0.06 -0.04 2 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.06 -0.06 -0.04 3 6 0.02 0.03 0.02 0.00 0.03 -0.03 0.01 -0.07 -0.02 4 6 -0.02 0.00 -0.03 -0.01 -0.01 0.01 -0.05 0.05 0.04 5 6 0.02 0.00 0.03 -0.01 0.01 0.01 -0.05 -0.05 0.04 6 6 -0.02 0.03 -0.02 0.00 -0.03 -0.03 0.01 0.07 -0.02 7 1 0.03 -0.08 -0.03 -0.01 -0.01 0.00 0.04 0.01 -0.09 8 1 -0.03 -0.08 0.03 -0.01 0.01 0.00 0.04 -0.01 -0.09 9 1 -0.04 0.04 -0.04 0.16 0.00 -0.02 -0.22 -0.05 0.27 10 1 0.02 -0.06 0.01 -0.04 0.16 0.11 -0.07 0.35 0.31 11 1 -0.02 -0.06 -0.01 -0.04 -0.16 0.11 -0.07 -0.35 0.31 12 1 0.04 0.04 0.04 0.17 0.00 -0.02 -0.22 0.05 0.27 13 1 -0.04 -0.03 0.08 0.02 0.31 -0.18 0.03 0.28 -0.19 14 1 0.04 -0.03 -0.08 0.02 -0.31 -0.18 0.03 -0.28 -0.19 15 6 -0.16 -0.03 0.21 -0.15 0.04 0.15 0.03 0.00 -0.01 16 6 0.16 -0.03 -0.21 -0.15 -0.04 0.14 0.03 0.00 -0.01 17 6 0.00 0.22 0.00 0.12 0.00 -0.11 0.00 0.00 0.00 18 8 0.14 -0.05 -0.12 0.07 0.17 -0.04 -0.02 -0.02 0.01 19 1 -0.48 0.09 -0.10 0.02 0.38 -0.12 -0.06 -0.04 -0.01 20 1 0.48 0.09 0.10 0.02 -0.38 -0.12 -0.06 0.04 -0.01 21 1 0.00 -0.36 0.00 0.12 0.00 -0.16 -0.01 0.00 0.02 22 8 -0.14 -0.05 0.12 0.07 -0.17 -0.04 -0.02 0.02 0.01 23 1 0.00 -0.22 0.00 0.21 0.00 -0.10 -0.03 0.00 0.01 34 35 36 A A A Frequencies -- 1142.5831 1143.5633 1168.6143 Red. masses -- 1.1135 1.4774 2.0581 Frc consts -- 0.8565 1.1384 1.6560 IR Inten -- 1.0339 15.3080 118.7002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.04 0.02 0.02 0.01 -0.01 2 6 0.00 0.00 0.00 -0.05 0.04 0.02 0.02 -0.01 -0.01 3 6 0.01 0.00 0.02 0.05 0.06 0.06 -0.01 -0.01 0.02 4 6 0.06 0.00 0.01 -0.01 -0.04 -0.05 0.01 -0.03 -0.01 5 6 -0.07 0.00 -0.01 -0.01 0.04 -0.05 0.01 0.03 -0.01 6 6 -0.01 0.00 -0.02 0.05 -0.06 0.06 -0.01 0.01 0.02 7 1 -0.01 0.02 0.01 -0.06 0.11 0.12 -0.13 0.30 0.08 8 1 0.01 0.02 -0.01 -0.06 -0.11 0.12 -0.13 -0.30 0.08 9 1 -0.05 0.00 0.09 0.13 0.07 -0.36 0.03 -0.02 -0.02 10 1 -0.07 0.41 0.13 -0.05 0.22 0.13 -0.01 0.02 0.02 11 1 0.07 0.41 -0.13 -0.05 -0.22 0.13 -0.01 -0.02 0.02 12 1 0.05 0.00 -0.09 0.13 -0.07 -0.36 0.03 0.02 -0.02 13 1 -0.01 -0.50 0.19 0.11 0.33 -0.29 -0.01 -0.04 0.03 14 1 0.01 -0.51 -0.20 0.11 -0.33 -0.29 -0.01 0.04 0.03 15 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 16 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 17 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.11 0.00 -0.09 18 8 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.11 0.04 0.09 19 1 0.00 0.02 -0.02 -0.16 -0.06 -0.02 0.44 0.33 -0.20 20 1 0.00 0.02 0.02 -0.16 0.06 -0.02 0.44 -0.33 -0.20 21 1 0.00 -0.01 0.00 -0.01 0.00 0.03 0.03 0.00 0.05 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 -0.11 -0.04 0.09 23 1 0.00 0.00 0.00 -0.04 0.00 0.01 -0.04 0.00 -0.03 37 38 39 A A A Frequencies -- 1173.5843 1189.7036 1192.1847 Red. masses -- 1.3210 1.0305 1.3216 Frc consts -- 1.0720 0.8593 1.1067 IR Inten -- 54.9003 0.2396 0.7281 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.04 -0.04 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 4 6 0.01 -0.05 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.05 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 6 6 -0.02 0.03 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.25 0.60 0.17 -0.13 0.31 0.11 0.00 0.00 0.00 8 1 -0.25 -0.60 0.17 0.13 0.31 -0.11 0.00 0.00 0.00 9 1 0.00 -0.04 0.04 -0.30 -0.01 0.49 -0.01 0.00 0.02 10 1 0.00 0.01 0.02 0.04 -0.18 -0.06 -0.01 0.01 0.00 11 1 0.00 -0.01 0.02 -0.04 -0.18 0.06 0.01 0.01 0.00 12 1 0.00 0.04 0.03 0.30 -0.01 -0.49 0.01 0.00 -0.02 13 1 -0.03 -0.06 0.07 0.00 -0.05 0.03 -0.02 -0.01 0.01 14 1 -0.03 0.06 0.07 0.00 -0.05 -0.03 0.02 -0.01 -0.01 15 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.05 0.06 -0.04 16 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.05 0.06 0.04 17 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 18 8 0.04 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 19 1 -0.10 -0.10 0.08 -0.01 0.01 -0.01 -0.38 -0.39 0.22 20 1 -0.10 0.10 0.08 0.01 0.01 0.01 0.38 -0.39 -0.22 21 1 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.38 0.00 22 8 0.04 0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 23 1 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.38 0.00 40 41 42 A A A Frequencies -- 1201.3616 1271.8279 1282.0700 Red. masses -- 1.0819 1.1163 1.3945 Frc consts -- 0.9200 1.0638 1.3505 IR Inten -- 8.0431 15.4830 2.9462 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 4 6 0.00 0.04 -0.01 0.02 0.03 -0.06 0.00 0.12 0.01 5 6 0.00 -0.04 -0.01 -0.02 0.03 0.06 0.00 -0.12 0.01 6 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.02 7 1 0.02 -0.05 -0.03 0.00 0.00 0.00 -0.06 0.11 0.04 8 1 0.02 0.05 -0.03 0.00 0.00 0.00 -0.06 -0.11 0.04 9 1 0.14 0.00 -0.28 0.02 0.00 -0.04 0.08 -0.01 -0.20 10 1 -0.04 0.37 0.29 0.24 -0.19 0.41 0.19 -0.29 0.17 11 1 -0.04 -0.37 0.29 -0.24 -0.19 -0.41 0.19 0.29 0.17 12 1 0.14 0.00 -0.28 -0.02 0.00 0.04 0.08 0.01 -0.20 13 1 -0.11 -0.32 0.23 0.38 -0.18 -0.23 -0.23 0.24 0.08 14 1 -0.11 0.32 0.23 -0.38 -0.18 0.23 -0.23 -0.24 0.08 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 16 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.06 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 20 1 0.06 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 21 1 0.00 0.00 0.01 0.00 0.06 0.00 0.10 0.00 -0.38 22 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 -0.01 0.00 0.00 0.00 0.06 0.00 0.39 0.00 -0.03 43 44 45 A A A Frequencies -- 1284.7788 1287.6861 1301.6432 Red. masses -- 1.5399 1.1844 1.5577 Frc consts -- 1.4976 1.1570 1.5550 IR Inten -- 5.0830 36.5287 5.4423 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 2 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 3 6 -0.01 0.03 0.04 0.00 -0.02 -0.02 0.01 -0.01 -0.02 4 6 0.01 -0.12 -0.06 -0.02 0.04 0.07 0.00 -0.01 0.00 5 6 0.01 0.12 -0.06 -0.02 -0.04 0.07 0.00 -0.01 0.00 6 6 -0.01 -0.03 0.04 0.00 0.02 -0.02 -0.01 -0.01 0.02 7 1 0.07 -0.14 -0.05 -0.03 0.07 0.02 0.06 -0.13 -0.05 8 1 0.07 0.14 -0.05 -0.03 -0.06 0.02 -0.06 -0.13 0.05 9 1 -0.11 0.02 0.23 0.05 -0.01 -0.12 -0.05 -0.01 0.09 10 1 0.00 0.09 0.16 -0.19 0.18 -0.34 0.02 0.02 0.09 11 1 0.00 -0.09 0.15 -0.19 -0.18 -0.34 -0.02 0.02 -0.09 12 1 -0.11 -0.02 0.23 0.05 0.01 -0.12 0.05 -0.01 -0.09 13 1 -0.07 -0.03 0.08 0.30 -0.18 -0.18 0.05 0.02 -0.05 14 1 -0.07 0.03 0.08 0.30 0.18 -0.18 -0.05 0.02 0.05 15 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.06 0.05 -0.05 16 6 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.06 0.05 0.05 17 6 -0.06 0.00 0.05 -0.03 0.00 0.03 0.00 0.14 0.00 18 8 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.05 -0.04 0.03 19 1 0.03 0.01 -0.02 0.02 0.01 -0.01 -0.11 -0.15 0.09 20 1 0.03 -0.01 -0.02 0.02 -0.01 -0.01 0.11 -0.15 -0.09 21 1 0.15 0.00 -0.56 0.10 0.00 -0.35 0.00 -0.64 0.00 22 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.05 -0.04 -0.03 23 1 0.58 0.00 -0.04 0.36 0.00 -0.02 0.00 -0.61 0.00 46 47 48 A A A Frequencies -- 1305.0326 1346.7350 1384.7969 Red. masses -- 1.3363 1.8656 4.6636 Frc consts -- 1.3409 1.9936 5.2692 IR Inten -- 0.2850 20.1917 28.2936 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 -0.01 0.03 0.00 -0.07 0.16 0.06 2 6 -0.03 -0.06 0.02 0.01 0.03 0.00 -0.07 -0.16 0.06 3 6 -0.04 0.02 0.07 0.03 -0.05 -0.07 0.01 0.08 -0.15 4 6 0.01 0.04 0.00 -0.04 0.11 0.13 0.01 -0.03 0.03 5 6 -0.01 0.04 0.00 0.04 0.11 -0.13 0.01 0.03 0.03 6 6 0.04 0.02 -0.07 -0.03 -0.05 0.07 0.01 -0.08 -0.15 7 1 -0.20 0.41 0.15 0.10 -0.20 -0.07 0.02 0.06 0.07 8 1 0.19 0.41 -0.15 -0.10 -0.20 0.07 0.02 -0.06 0.07 9 1 0.21 0.01 -0.33 -0.02 -0.03 -0.01 0.19 0.02 0.08 10 1 0.03 -0.16 -0.13 0.09 -0.42 -0.17 -0.01 0.13 0.12 11 1 -0.03 -0.16 0.13 -0.09 -0.42 0.17 -0.01 -0.13 0.12 12 1 -0.21 0.01 0.33 0.02 -0.03 0.01 0.19 -0.02 0.08 13 1 -0.03 -0.16 0.10 -0.01 -0.39 0.19 -0.09 -0.22 0.21 14 1 0.03 -0.16 -0.10 0.01 -0.39 -0.19 -0.09 0.22 0.21 15 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.10 0.30 0.02 16 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.10 -0.30 0.02 17 6 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 18 8 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 19 1 -0.04 -0.04 0.02 0.01 0.00 0.01 -0.38 0.11 0.02 20 1 0.04 -0.04 -0.02 -0.01 0.00 -0.01 -0.38 -0.11 0.02 21 1 0.00 -0.16 0.00 0.00 0.01 0.00 0.03 0.00 -0.03 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.03 0.01 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 49 50 51 A A A Frequencies -- 1443.8189 1549.3832 1598.3493 Red. masses -- 3.5456 8.6811 7.9385 Frc consts -- 4.3548 12.2784 11.9491 IR Inten -- 2.2770 20.7736 6.8992 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 -0.07 0.14 -0.35 -0.12 -0.26 0.19 0.23 2 6 0.07 -0.23 -0.07 0.14 0.35 -0.11 0.26 0.19 -0.23 3 6 -0.14 -0.01 0.18 -0.12 -0.13 0.16 -0.24 -0.15 0.28 4 6 0.02 0.01 -0.04 0.00 0.02 -0.02 0.02 0.01 -0.05 5 6 0.02 -0.01 -0.04 0.00 -0.02 -0.02 -0.02 0.01 0.05 6 6 -0.14 0.01 0.18 -0.12 0.13 0.16 0.24 -0.15 -0.28 7 1 0.23 -0.19 -0.20 -0.02 -0.04 -0.06 0.06 -0.32 0.00 8 1 0.23 0.19 -0.20 -0.02 0.04 -0.06 -0.06 -0.32 0.00 9 1 0.27 -0.06 -0.35 -0.07 -0.09 0.09 0.03 -0.15 -0.10 10 1 0.01 -0.13 -0.15 -0.01 -0.10 -0.11 -0.02 -0.10 -0.16 11 1 0.01 0.13 -0.15 -0.01 0.10 -0.11 0.02 -0.10 0.16 12 1 0.27 0.06 -0.35 -0.07 0.09 0.09 -0.03 -0.15 0.10 13 1 0.03 0.08 -0.07 0.04 0.10 -0.09 -0.04 -0.05 0.05 14 1 0.03 -0.08 -0.07 0.04 -0.10 -0.09 0.04 -0.05 -0.06 15 6 0.00 0.03 0.00 -0.01 0.37 -0.02 -0.01 0.01 -0.01 16 6 0.00 -0.03 0.00 -0.01 -0.37 -0.02 0.01 0.01 0.01 17 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 19 1 -0.04 0.00 0.01 -0.16 0.09 0.22 0.00 -0.01 0.02 20 1 -0.04 0.00 0.01 -0.16 -0.09 0.22 0.00 -0.01 -0.02 21 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 2651.0618 2657.0484 2673.2247 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1839 25.9149 76.3050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 5 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.43 0.18 -0.16 -0.02 -0.01 0.01 0.43 0.18 -0.16 11 1 -0.43 0.18 0.16 -0.02 0.01 0.01 0.43 -0.18 -0.16 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.31 -0.17 -0.36 -0.01 0.00 -0.01 0.30 0.18 0.36 14 1 0.31 -0.18 0.36 -0.01 0.00 -0.01 0.30 -0.18 0.36 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.64 0.00 0.17 0.05 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.05 0.00 0.74 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1553 2732.6510 2733.9113 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3669 9.0317 43.2336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.02 0.03 5 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 8 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 9 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 -0.02 -0.12 -0.01 10 1 -0.01 0.00 0.00 0.45 0.17 -0.13 0.44 0.16 -0.13 11 1 -0.01 0.00 0.00 -0.44 0.17 0.13 0.45 -0.17 -0.13 12 1 0.00 0.00 0.00 0.02 -0.13 0.01 -0.02 0.12 -0.01 13 1 -0.02 -0.01 -0.02 0.32 0.15 0.33 -0.32 -0.16 -0.33 14 1 -0.02 0.01 -0.02 -0.32 0.16 -0.33 -0.32 0.15 -0.33 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 20 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 21 1 0.70 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 58 59 60 A A A Frequencies -- 2737.3175 2741.4439 2747.5040 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7245 4.7444 4.7794 IR Inten -- 32.1972 38.6894 176.3775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.00 -0.01 0.05 0.00 -0.01 0.02 0.00 7 1 -0.08 -0.07 0.09 0.07 0.06 -0.08 0.04 0.03 -0.04 8 1 0.08 -0.07 -0.09 0.07 -0.07 -0.09 -0.04 0.03 0.04 9 1 0.10 0.62 0.05 0.10 0.65 0.06 -0.04 -0.23 -0.02 10 1 0.09 0.03 -0.03 0.09 0.03 -0.03 -0.02 -0.01 0.01 11 1 -0.09 0.03 0.03 0.09 -0.03 -0.03 0.02 -0.01 -0.01 12 1 -0.10 0.63 -0.05 0.10 -0.64 0.06 0.04 -0.23 0.02 13 1 0.06 0.03 0.06 -0.05 -0.02 -0.05 -0.01 0.00 -0.01 14 1 -0.06 0.03 -0.06 -0.05 0.02 -0.05 0.01 0.00 0.01 15 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.04 0.03 16 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.04 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.06 -0.16 -0.17 0.05 -0.13 -0.13 0.17 -0.43 -0.46 20 1 -0.06 -0.16 0.17 0.05 0.12 -0.13 -0.18 -0.44 0.47 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6122 2759.1057 2770.1317 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5692 75.1454 144.5063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.03 -0.03 0.03 0.02 -0.04 2 6 -0.01 0.00 0.01 -0.03 0.03 0.03 0.03 -0.02 -0.04 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 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 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.10 0.09 -0.12 -0.38 -0.34 0.46 -0.37 -0.34 0.44 8 1 0.10 -0.09 -0.12 0.38 -0.34 -0.46 -0.37 0.34 0.44 9 1 0.02 0.15 0.01 -0.03 -0.15 -0.01 0.03 0.16 0.01 10 1 0.02 0.01 -0.01 -0.01 0.00 0.00 0.03 0.01 -0.01 11 1 0.02 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 -0.01 12 1 0.02 -0.15 0.01 0.03 -0.15 0.01 0.03 -0.16 0.01 13 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 14 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 15 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 16 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.17 0.44 0.47 0.00 -0.01 -0.01 -0.04 0.09 0.10 20 1 -0.17 -0.43 0.46 0.00 -0.01 0.01 -0.04 -0.09 0.10 21 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.836521644.001651763.91586 X 0.99984 0.00000 -0.01797 Y 0.00000 1.00000 -0.00014 Z 0.01797 0.00014 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05268 0.04910 Rotational constants (GHZ): 1.90005 1.09777 1.02314 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.7 (Joules/Mol) 112.13450 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.56 160.88 239.52 299.06 308.63 (Kelvin) 326.32 371.83 514.82 651.10 745.09 803.10 822.74 1001.84 1108.62 1110.81 1140.13 1193.38 1235.75 1238.28 1342.79 1360.88 1378.17 1407.46 1419.96 1440.22 1450.65 1481.59 1503.70 1514.99 1537.58 1563.01 1595.38 1643.92 1645.33 1681.37 1688.52 1711.72 1715.29 1728.49 1829.87 1844.61 1848.51 1852.69 1872.77 1877.65 1937.65 1992.41 2077.33 2229.21 2299.67 3814.28 3822.90 3846.17 3880.60 3931.67 3933.48 3938.38 3944.32 3953.04 3960.39 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.749 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407377D-66 -66.390003 -152.868632 Total V=0 0.638348D+16 15.805057 36.392490 Vib (Bot) 0.930158D-80 -80.031443 -184.279209 Vib (Bot) 1 0.226551D+01 0.355167 0.817801 Vib (Bot) 2 0.183097D+01 0.262682 0.604847 Vib (Bot) 3 0.121194D+01 0.083482 0.192224 Vib (Bot) 4 0.956369D+00 -0.019374 -0.044611 Vib (Bot) 5 0.924207D+00 -0.034231 -0.078819 Vib (Bot) 6 0.869627D+00 -0.060667 -0.139691 Vib (Bot) 7 0.752154D+00 -0.123693 -0.284814 Vib (Bot) 8 0.512984D+00 -0.289896 -0.667510 Vib (Bot) 9 0.378165D+00 -0.422319 -0.972425 Vib (Bot) 10 0.312304D+00 -0.505422 -1.163777 Vib (Bot) 11 0.278933D+00 -0.554499 -1.276782 Vib (Bot) 12 0.268658D+00 -0.570801 -1.314317 Vib (V=0) 0.145753D+03 2.163617 4.981913 Vib (V=0) 1 0.282003D+01 0.450254 1.036748 Vib (V=0) 2 0.239801D+01 0.379852 0.874641 Vib (V=0) 3 0.181103D+01 0.257926 0.593897 Vib (V=0) 4 0.157919D+01 0.198433 0.456910 Vib (V=0) 5 0.155079D+01 0.190553 0.438764 Vib (V=0) 6 0.150312D+01 0.176994 0.407543 Vib (V=0) 7 0.140318D+01 0.147114 0.338742 Vib (V=0) 8 0.121635D+01 0.085057 0.195852 Vib (V=0) 9 0.112690D+01 0.051887 0.119474 Vib (V=0) 10 0.108952D+01 0.037235 0.085737 Vib (V=0) 11 0.107254D+01 0.030414 0.070031 Vib (V=0) 12 0.106761D+01 0.028411 0.065419 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594102D+06 5.773861 13.294806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006602 0.000007900 0.000008262 2 6 0.000000366 -0.000003153 0.000003396 3 6 0.000004790 -0.000001869 0.000004959 4 6 -0.000001511 -0.000000323 -0.000000391 5 6 -0.000002123 0.000000768 -0.000001879 6 6 0.000023902 -0.000001285 0.000006121 7 1 -0.000001790 -0.000000318 -0.000001297 8 1 -0.000001817 0.000000537 -0.000001362 9 1 -0.000003651 0.000002059 -0.000003164 10 1 0.000000366 -0.000002693 0.000002249 11 1 0.000000251 0.000000748 0.000000332 12 1 -0.000003494 -0.000001704 -0.000001442 13 1 0.000000461 -0.000000611 -0.000000154 14 1 0.000001416 0.000001420 -0.000000790 15 6 -0.000006554 0.000011466 -0.000009952 16 6 -0.000015428 -0.000010392 -0.000014118 17 6 0.000000643 -0.000000297 0.000001847 18 8 0.000001587 0.000000000 0.000000851 19 1 0.000004132 -0.000001422 0.000005120 20 1 -0.000000486 -0.000000217 0.000001874 21 1 -0.000000071 -0.000000110 0.000000350 22 8 0.000004999 -0.000000774 -0.000000693 23 1 0.000000617 0.000000268 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023902 RMS 0.000005169 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013229 RMS 0.000001792 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 --- -0.08848 0.00099 0.00222 0.00271 0.00351 Eigenvalues --- 0.00687 0.00954 0.01013 0.01079 0.01487 Eigenvalues --- 0.01512 0.01841 0.01895 0.02196 0.02397 Eigenvalues --- 0.02490 0.02872 0.02987 0.03014 0.03124 Eigenvalues --- 0.03370 0.03965 0.04456 0.04589 0.04665 Eigenvalues --- 0.04703 0.05143 0.05298 0.05806 0.06825 Eigenvalues --- 0.07320 0.07735 0.08084 0.08234 0.09533 Eigenvalues --- 0.10100 0.10274 0.10503 0.13218 0.16835 Eigenvalues --- 0.20955 0.22439 0.22969 0.23342 0.23897 Eigenvalues --- 0.24942 0.25127 0.25398 0.26309 0.26423 Eigenvalues --- 0.26709 0.27176 0.27527 0.28846 0.30743 Eigenvalues --- 0.31200 0.32241 0.33864 0.34533 0.41499 Eigenvalues --- 0.48265 0.49321 0.58095 Eigenvectors required to have negative eigenvalues: R17 R8 R20 R9 R1 1 -0.61106 -0.43606 0.15847 -0.15779 -0.15533 D78 D83 D74 R2 R4 1 -0.15246 0.14955 0.14428 0.14275 0.13455 Angle between quadratic step and forces= 78.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020055 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65759 0.00000 0.00000 -0.00002 -0.00002 2.65757 R2 2.62803 -0.00001 0.00000 -0.00006 -0.00006 2.62797 R3 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R4 2.62788 0.00000 0.00000 0.00009 0.00009 2.62797 R5 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 R6 2.84859 0.00000 0.00000 0.00004 0.00004 2.84863 R7 2.05899 0.00000 0.00000 0.00002 0.00002 2.05901 R8 4.05377 0.00000 0.00000 -0.00128 -0.00128 4.05249 R9 4.46302 0.00000 0.00000 -0.00046 -0.00046 4.46256 R10 2.91200 0.00000 0.00000 0.00001 0.00001 2.91200 R11 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R12 2.09783 0.00000 0.00000 0.00000 0.00000 2.09784 R13 2.84868 0.00000 0.00000 -0.00004 -0.00004 2.84863 R14 2.09493 0.00000 0.00000 0.00000 0.00000 2.09494 R15 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R16 2.05903 0.00000 0.00000 -0.00003 -0.00003 2.05901 R17 4.05138 0.00001 0.00000 0.00111 0.00111 4.05249 R18 4.56004 0.00000 0.00000 -0.00081 -0.00081 4.55924 R19 4.53055 0.00000 0.00000 0.00052 0.00052 4.53106 R20 2.64723 -0.00001 0.00000 0.00001 0.00001 2.64724 R21 2.66892 0.00000 0.00000 0.00010 0.00010 2.66901 R22 2.02844 0.00000 0.00000 0.00004 0.00004 2.02848 R23 2.02853 0.00000 0.00000 -0.00005 -0.00005 2.02848 R24 2.66911 0.00000 0.00000 -0.00010 -0.00010 2.66901 R25 2.74462 0.00000 0.00000 -0.00004 -0.00004 2.74458 R26 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R27 2.74455 0.00000 0.00000 0.00004 0.00004 2.74458 R28 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.05846 0.00000 0.00000 0.00003 0.00003 2.05849 A2 2.09701 0.00000 0.00000 -0.00002 -0.00002 2.09698 A3 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A4 2.05855 0.00000 0.00000 -0.00005 -0.00005 2.05849 A5 2.09695 0.00000 0.00000 0.00003 0.00003 2.09698 A6 2.11454 0.00000 0.00000 0.00001 0.00001 2.11454 A7 2.09780 0.00000 0.00000 -0.00015 -0.00015 2.09765 A8 2.10639 0.00000 0.00000 -0.00003 -0.00003 2.10636 A9 1.66879 0.00000 0.00000 0.00022 0.00022 1.66902 A10 1.54312 0.00000 0.00000 0.00019 0.00019 1.54331 A11 2.00369 0.00000 0.00000 -0.00001 -0.00001 2.00368 A12 1.69673 0.00000 0.00000 0.00037 0.00037 1.69711 A13 2.14526 0.00000 0.00000 0.00044 0.00044 2.14570 A14 1.71106 0.00000 0.00000 -0.00015 -0.00015 1.71090 A15 1.96888 0.00000 0.00000 -0.00002 -0.00002 1.96886 A16 1.91816 0.00000 0.00000 0.00004 0.00004 1.91820 A17 1.88379 0.00000 0.00000 -0.00004 -0.00004 1.88375 A18 1.93012 0.00000 0.00000 0.00004 0.00004 1.93016 A19 1.91231 0.00000 0.00000 -0.00003 -0.00003 1.91228 A20 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A21 1.96887 0.00000 0.00000 0.00000 0.00000 1.96886 A22 1.93014 0.00000 0.00000 0.00002 0.00002 1.93016 A23 1.91230 0.00000 0.00000 -0.00002 -0.00002 1.91228 A24 1.91820 0.00000 0.00000 -0.00001 -0.00001 1.91820 A25 1.88373 0.00000 0.00000 0.00002 0.00002 1.88375 A26 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A27 2.09756 0.00000 0.00000 0.00009 0.00009 2.09765 A28 2.10631 0.00000 0.00000 0.00005 0.00005 2.10636 A29 1.66924 0.00000 0.00000 -0.00022 -0.00022 1.66902 A30 2.00364 0.00000 0.00000 0.00004 0.00004 2.00368 A31 1.69732 0.00000 0.00000 -0.00022 -0.00022 1.69711 A32 1.71092 0.00000 0.00000 -0.00002 -0.00002 1.71090 A33 1.87830 0.00000 0.00000 -0.00039 -0.00039 1.87791 A34 1.88071 0.00000 0.00000 0.00018 0.00018 1.88089 A35 1.79126 0.00000 0.00000 -0.00001 -0.00001 1.79125 A36 1.90605 0.00000 0.00000 -0.00007 -0.00007 1.90598 A37 2.30133 0.00000 0.00000 -0.00015 -0.00015 2.30118 A38 1.94105 0.00000 0.00000 -0.00009 -0.00009 1.94096 A39 1.88107 0.00000 0.00000 -0.00018 -0.00018 1.88089 A40 1.53317 0.00000 0.00000 -0.00028 -0.00028 1.53290 A41 1.79135 0.00000 0.00000 -0.00010 -0.00010 1.79125 A42 2.30101 0.00000 0.00000 0.00017 0.00017 2.30118 A43 1.90592 0.00000 0.00000 0.00006 0.00006 1.90598 A44 1.94087 0.00000 0.00000 0.00009 0.00009 1.94096 A45 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A46 1.86180 0.00000 0.00000 0.00000 0.00000 1.86179 A47 1.89785 0.00000 0.00000 0.00002 0.00002 1.89787 A48 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A49 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A50 1.89790 0.00000 0.00000 -0.00002 -0.00002 1.89787 A51 1.58214 0.00000 0.00000 0.00002 0.00002 1.58216 A52 1.52721 0.00000 0.00000 -0.00007 -0.00007 1.52713 A53 1.87452 0.00000 0.00000 0.00001 0.00001 1.87452 A54 1.46778 0.00000 0.00000 -0.00036 -0.00036 1.46742 A55 1.87453 0.00000 0.00000 0.00000 0.00000 1.87452 D1 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D2 2.96992 0.00000 0.00000 0.00005 0.00005 2.96997 D3 -2.97015 0.00000 0.00000 0.00018 0.00018 -2.96997 D4 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D5 0.61620 0.00000 0.00000 -0.00018 -0.00018 0.61602 D6 -2.95461 0.00000 0.00000 0.00034 0.00034 -2.95427 D7 -1.16016 0.00000 0.00000 0.00019 0.00019 -1.15998 D8 -2.69881 0.00000 0.00000 -0.00020 -0.00020 -2.69900 D9 0.01357 0.00000 0.00000 0.00032 0.00032 0.01389 D10 1.80801 0.00000 0.00000 0.00017 0.00017 1.80818 D11 -0.61567 0.00000 0.00000 -0.00035 -0.00035 -0.61602 D12 2.95412 0.00000 0.00000 0.00015 0.00015 2.95427 D13 1.15978 0.00000 0.00000 0.00020 0.00020 1.15998 D14 1.61475 0.00000 0.00000 0.00026 0.00026 1.61501 D15 2.69924 0.00000 0.00000 -0.00024 -0.00024 2.69900 D16 -0.01415 0.00000 0.00000 0.00026 0.00026 -0.01389 D17 -1.80849 0.00000 0.00000 0.00031 0.00031 -1.80818 D18 -1.35353 0.00000 0.00000 0.00037 0.00037 -1.35315 D19 0.58625 0.00000 0.00000 0.00058 0.00058 0.58683 D20 2.74896 0.00000 0.00000 0.00065 0.00065 2.74961 D21 -1.52903 0.00000 0.00000 0.00066 0.00066 -1.52837 D22 -2.95965 0.00000 0.00000 0.00011 0.00011 -2.95954 D23 -0.79694 0.00000 0.00000 0.00018 0.00018 -0.79676 D24 1.20826 0.00000 0.00000 0.00019 0.00019 1.20844 D25 -1.17345 0.00000 0.00000 0.00012 0.00012 -1.17332 D26 0.98927 0.00000 0.00000 0.00019 0.00019 0.98945 D27 2.99446 0.00000 0.00000 0.00020 0.00020 2.99466 D28 -1.32988 0.00000 0.00000 0.00006 0.00006 -1.32982 D29 0.83283 0.00000 0.00000 0.00013 0.00013 0.83296 D30 2.83802 0.00000 0.00000 0.00014 0.00014 2.83816 D31 -1.01687 0.00000 0.00000 -0.00001 -0.00001 -1.01688 D32 -3.02752 0.00000 0.00000 0.00000 0.00000 -3.02752 D33 1.10294 0.00000 0.00000 -0.00004 -0.00004 1.10290 D34 -0.90771 0.00000 0.00000 -0.00003 -0.00003 -0.90774 D35 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D36 1.12417 0.00000 0.00000 0.00001 0.00001 1.12418 D37 0.00060 0.00000 0.00000 -0.00060 -0.00060 0.00000 D38 2.15676 0.00000 0.00000 -0.00059 -0.00059 2.15617 D39 -2.09831 0.00000 0.00000 -0.00060 -0.00060 -2.09891 D40 -2.15551 0.00000 0.00000 -0.00066 -0.00066 -2.15617 D41 0.00065 0.00000 0.00000 -0.00065 -0.00065 0.00000 D42 2.02877 0.00000 0.00000 -0.00067 -0.00067 2.02810 D43 2.09959 0.00000 0.00000 -0.00068 -0.00068 2.09891 D44 -2.02743 0.00000 0.00000 -0.00067 -0.00067 -2.02810 D45 0.00069 0.00000 0.00000 -0.00069 -0.00069 0.00000 D46 -0.73178 0.00000 0.00000 0.00021 0.00021 -0.73157 D47 1.45333 0.00000 0.00000 0.00024 0.00024 1.45357 D48 -2.76093 0.00000 0.00000 0.00024 0.00024 -2.76069 D49 -0.58725 0.00000 0.00000 0.00042 0.00042 -0.58683 D50 2.95960 0.00000 0.00000 -0.00007 -0.00007 2.95954 D51 1.17327 0.00000 0.00000 0.00005 0.00005 1.17332 D52 -2.75001 0.00000 0.00000 0.00040 0.00040 -2.74961 D53 0.79685 0.00000 0.00000 -0.00009 -0.00009 0.79676 D54 -0.98949 0.00000 0.00000 0.00003 0.00003 -0.98945 D55 1.52797 0.00000 0.00000 0.00041 0.00041 1.52837 D56 -1.20836 0.00000 0.00000 -0.00008 -0.00008 -1.20844 D57 -2.99470 0.00000 0.00000 0.00004 0.00004 -2.99466 D58 1.01687 0.00000 0.00000 0.00001 0.00001 1.01688 D59 -1.31390 0.00000 0.00000 -0.00001 -0.00001 -1.31391 D60 3.02756 0.00000 0.00000 -0.00003 -0.00003 3.02752 D61 -1.10290 0.00000 0.00000 0.00000 0.00000 -1.10290 D62 2.84951 0.00000 0.00000 -0.00002 -0.00002 2.84949 D63 0.90778 0.00000 0.00000 -0.00004 -0.00004 0.90774 D64 -3.13483 0.00000 0.00000 0.00001 0.00001 -3.13482 D65 0.81758 0.00000 0.00000 -0.00001 -0.00001 0.81757 D66 -1.12414 0.00000 0.00000 -0.00003 -0.00003 -1.12418 D67 0.73481 0.00000 0.00000 -0.00011 -0.00011 0.73470 D68 0.04194 0.00000 0.00000 0.00002 0.00002 0.04197 D69 -1.83237 0.00000 0.00000 0.00002 0.00002 -1.83236 D70 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D71 1.80705 0.00000 0.00000 -0.00051 -0.00051 1.80654 D72 -1.93363 0.00000 0.00000 0.00016 0.00016 -1.93347 D73 1.93344 0.00000 0.00000 0.00003 0.00003 1.93347 D74 -2.54271 0.00000 0.00000 -0.00046 -0.00046 -2.54317 D75 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D76 -1.80591 0.00000 0.00000 -0.00063 -0.00063 -1.80654 D77 0.00112 0.00000 0.00000 -0.00112 -0.00112 0.00000 D78 2.54363 0.00000 0.00000 -0.00046 -0.00046 2.54318 D79 0.42761 0.00000 0.00000 0.00000 0.00000 0.42761 D80 1.95628 0.00000 0.00000 -0.00007 -0.00007 1.95621 D81 -1.56461 0.00000 0.00000 -0.00016 -0.00016 -1.56477 D82 -0.03593 0.00000 0.00000 -0.00024 -0.00024 -0.03617 D83 2.04336 0.00000 0.00000 0.00038 0.00038 2.04373 D84 -2.71116 0.00000 0.00000 0.00030 0.00030 -2.71085 D85 2.28978 0.00000 0.00000 0.00062 0.00062 2.29040 D86 -1.45843 0.00000 0.00000 -0.00005 -0.00005 -1.45848 D87 -1.95635 0.00000 0.00000 0.00014 0.00014 -1.95621 D88 0.03626 0.00000 0.00000 -0.00009 -0.00009 0.03617 D89 2.71039 0.00000 0.00000 0.00046 0.00046 2.71085 D90 -2.62866 0.00000 0.00000 0.00017 0.00017 -2.62850 D91 2.08549 0.00000 0.00000 0.00017 0.00017 2.08566 D92 1.62607 0.00000 0.00000 0.00017 0.00017 1.62625 D93 0.05705 0.00000 0.00000 0.00018 0.00018 0.05722 D94 -0.41797 0.00000 0.00000 0.00019 0.00019 -0.41777 D95 -1.98700 0.00000 0.00000 0.00020 0.00020 -1.98680 D96 -0.05717 0.00000 0.00000 -0.00006 -0.00006 -0.05722 D97 -2.08560 0.00000 0.00000 -0.00006 -0.00006 -2.08566 D98 1.98684 0.00000 0.00000 -0.00004 -0.00004 1.98680 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001035 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-9.686844D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3906 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5074 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0896 -DE/DX = 0.0 ! ! R8 R(3,15) 2.1452 -DE/DX = 0.0 ! ! R9 R(3,19) 2.3617 -DE/DX = 0.0 ! ! R10 R(4,5) 1.541 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1086 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1101 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5075 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1086 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1101 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0896 -DE/DX = 0.0 ! ! R17 R(6,16) 2.1439 -DE/DX = 0.0 ! ! R18 R(9,19) 2.4131 -DE/DX = 0.0 ! ! R19 R(10,18) 2.3975 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4009 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4123 -DE/DX = 0.0 ! ! R22 R(15,19) 1.0734 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0735 -DE/DX = 0.0 ! ! R24 R(16,22) 1.4124 -DE/DX = 0.0 ! ! R25 R(17,18) 1.4524 -DE/DX = 0.0 ! ! R26 R(17,21) 1.0982 -DE/DX = 0.0 ! ! R27 R(17,22) 1.4524 -DE/DX = 0.0 ! ! R28 R(17,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9412 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1496 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.155 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.946 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1466 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.154 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1948 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.6871 -DE/DX = 0.0 ! ! A9 A(2,3,15) 95.6148 -DE/DX = 0.0 ! ! A10 A(2,3,19) 88.414 -DE/DX = 0.0 ! ! A11 A(4,3,9) 114.8032 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.2157 -DE/DX = 0.0 ! ! A13 A(4,3,19) 122.9145 -DE/DX = 0.0 ! ! A14 A(9,3,15) 98.0362 -DE/DX = 0.0 ! ! A15 A(3,4,5) 112.8086 -DE/DX = 0.0 ! ! A16 A(3,4,10) 109.9025 -DE/DX = 0.0 ! ! A17 A(3,4,14) 107.9333 -DE/DX = 0.0 ! ! A18 A(5,4,10) 110.5876 -DE/DX = 0.0 ! ! A19 A(5,4,14) 109.5673 -DE/DX = 0.0 ! ! A20 A(10,4,14) 105.7643 -DE/DX = 0.0 ! ! A21 A(4,5,6) 112.8077 -DE/DX = 0.0 ! ! A22 A(4,5,11) 110.5886 -DE/DX = 0.0 ! ! A23 A(4,5,13) 109.5667 -DE/DX = 0.0 ! ! A24 A(6,5,11) 109.905 -DE/DX = 0.0 ! ! A25 A(6,5,13) 107.93 -DE/DX = 0.0 ! ! A26 A(11,5,13) 105.7657 -DE/DX = 0.0 ! ! A27 A(1,6,5) 120.1811 -DE/DX = 0.0 ! ! A28 A(1,6,12) 120.6826 -DE/DX = 0.0 ! ! A29 A(1,6,16) 95.6403 -DE/DX = 0.0 ! ! A30 A(5,6,12) 114.8002 -DE/DX = 0.0 ! ! A31 A(5,6,16) 97.2495 -DE/DX = 0.0 ! ! A32 A(12,6,16) 98.0284 -DE/DX = 0.0 ! ! A33 A(4,10,18) 107.6188 -DE/DX = 0.0 ! ! A34 A(3,15,16) 107.757 -DE/DX = 0.0 ! ! A35 A(3,15,18) 102.6317 -DE/DX = 0.0 ! ! A36 A(16,15,18) 109.2087 -DE/DX = 0.0 ! ! A37 A(16,15,19) 131.8564 -DE/DX = 0.0 ! ! A38 A(18,15,19) 111.2141 -DE/DX = 0.0 ! ! A39 A(6,16,15) 107.7774 -DE/DX = 0.0 ! ! A40 A(6,16,20) 87.8444 -DE/DX = 0.0 ! ! A41 A(6,16,22) 102.6369 -DE/DX = 0.0 ! ! A42 A(15,16,20) 131.838 -DE/DX = 0.0 ! ! A43 A(15,16,22) 109.2013 -DE/DX = 0.0 ! ! A44 A(20,16,22) 111.2035 -DE/DX = 0.0 ! ! A45 A(18,17,21) 108.2052 -DE/DX = 0.0 ! ! A46 A(18,17,22) 106.673 -DE/DX = 0.0 ! ! A47 A(18,17,23) 108.7388 -DE/DX = 0.0 ! ! A48 A(21,17,22) 108.2065 -DE/DX = 0.0 ! ! A49 A(21,17,23) 115.8995 -DE/DX = 0.0 ! ! A50 A(22,17,23) 108.7416 -DE/DX = 0.0 ! ! A51 A(10,18,15) 90.6502 -DE/DX = 0.0 ! ! A52 A(10,18,17) 87.5025 -DE/DX = 0.0 ! ! A53 A(15,18,17) 107.4018 -DE/DX = 0.0 ! ! A54 A(9,19,15) 84.0977 -DE/DX = 0.0 ! ! A55 A(16,22,17) 107.4024 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0095 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.1639 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -170.1773 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0039 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 35.3057 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -169.2866 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -66.4726 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -154.6303 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.7773 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 103.5914 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -35.2753 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 169.2589 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 66.4505 -DE/DX = 0.0 ! ! D14 D(1,2,3,19) 92.5181 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 154.6552 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -0.8106 -DE/DX = 0.0 ! ! D17 D(8,2,3,15) -103.6189 -DE/DX = 0.0 ! ! D18 D(8,2,3,19) -77.5514 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 33.5895 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) 157.5037 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -87.6072 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -169.5753 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) -45.6611 -DE/DX = 0.0 ! ! D24 D(9,3,4,14) 69.228 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -67.2335 -DE/DX = 0.0 ! ! D26 D(15,3,4,10) 56.6808 -DE/DX = 0.0 ! ! D27 D(15,3,4,14) 171.5698 -DE/DX = 0.0 ! ! D28 D(19,3,4,5) -76.1965 -DE/DX = 0.0 ! ! D29 D(19,3,4,10) 47.7178 -DE/DX = 0.0 ! ! D30 D(19,3,4,14) 162.6068 -DE/DX = 0.0 ! ! D31 D(2,3,15,16) -58.2626 -DE/DX = 0.0 ! ! D32 D(2,3,15,18) -173.4643 -DE/DX = 0.0 ! ! D33 D(4,3,15,16) 63.1937 -DE/DX = 0.0 ! ! D34 D(4,3,15,18) -52.008 -DE/DX = 0.0 ! ! D35 D(9,3,15,16) 179.6119 -DE/DX = 0.0 ! ! D36 D(9,3,15,18) 64.4102 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.0341 -DE/DX = 0.0 ! ! D38 D(3,4,5,11) 123.5732 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) -120.2242 -DE/DX = 0.0 ! ! D40 D(10,4,5,6) -123.5016 -DE/DX = 0.0 ! ! D41 D(10,4,5,11) 0.0375 -DE/DX = 0.0 ! ! D42 D(10,4,5,13) 116.24 -DE/DX = 0.0 ! ! D43 D(14,4,5,6) 120.2977 -DE/DX = 0.0 ! ! D44 D(14,4,5,11) -116.1632 -DE/DX = 0.0 ! ! D45 D(14,4,5,13) 0.0394 -DE/DX = 0.0 ! ! D46 D(3,4,10,18) -41.928 -DE/DX = 0.0 ! ! D47 D(5,4,10,18) 83.2696 -DE/DX = 0.0 ! ! D48 D(14,4,10,18) -158.1897 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) -33.6471 -DE/DX = 0.0 ! ! D50 D(4,5,6,12) 169.5728 -DE/DX = 0.0 ! ! D51 D(4,5,6,16) 67.2235 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) -157.5639 -DE/DX = 0.0 ! ! D53 D(11,5,6,12) 45.656 -DE/DX = 0.0 ! ! D54 D(11,5,6,16) -56.6934 -DE/DX = 0.0 ! ! D55 D(13,5,6,1) 87.5459 -DE/DX = 0.0 ! ! D56 D(13,5,6,12) -69.2342 -DE/DX = 0.0 ! ! D57 D(13,5,6,16) -171.5835 -DE/DX = 0.0 ! ! D58 D(1,6,16,15) 58.2623 -DE/DX = 0.0 ! ! D59 D(1,6,16,20) -75.2809 -DE/DX = 0.0 ! ! D60 D(1,6,16,22) 173.4662 -DE/DX = 0.0 ! ! D61 D(5,6,16,15) -63.1917 -DE/DX = 0.0 ! ! D62 D(5,6,16,20) 163.2651 -DE/DX = 0.0 ! ! D63 D(5,6,16,22) 52.0122 -DE/DX = 0.0 ! ! D64 D(12,6,16,15) -179.6126 -DE/DX = 0.0 ! ! D65 D(12,6,16,20) 46.8441 -DE/DX = 0.0 ! ! D66 D(12,6,16,22) -64.4087 -DE/DX = 0.0 ! ! D67 D(15,9,19,3) 42.1015 -DE/DX = 0.0 ! ! D68 D(4,10,18,15) 2.4032 -DE/DX = 0.0 ! ! D69 D(4,10,18,17) -104.9872 -DE/DX = 0.0 ! ! D70 D(3,15,16,6) 0.0009 -DE/DX = 0.0 ! ! D71 D(3,15,16,20) 103.5361 -DE/DX = 0.0 ! ! D72 D(3,15,16,22) -110.7888 -DE/DX = 0.0 ! ! D73 D(18,15,16,6) 110.7781 -DE/DX = 0.0 ! ! D74 D(18,15,16,20) -145.6867 -DE/DX = 0.0 ! ! D75 D(18,15,16,22) -0.0117 -DE/DX = 0.0 ! ! D76 D(19,15,16,6) -103.4708 -DE/DX = 0.0 ! ! D77 D(19,15,16,20) 0.0644 -DE/DX = 0.0 ! ! D78 D(19,15,16,22) 145.7394 -DE/DX = 0.0 ! ! D79 D(3,15,18,10) 24.5001 -DE/DX = 0.0 ! ! D80 D(3,15,18,17) 112.0865 -DE/DX = 0.0 ! ! D81 D(16,15,18,10) -89.6453 -DE/DX = 0.0 ! ! D82 D(16,15,18,17) -2.0589 -DE/DX = 0.0 ! ! D83 D(19,15,18,10) 117.0757 -DE/DX = 0.0 ! ! D84 D(19,15,18,17) -155.3379 -DE/DX = 0.0 ! ! D85 D(16,15,19,9) 131.1948 -DE/DX = 0.0 ! ! D86 D(18,15,19,9) -83.5616 -DE/DX = 0.0 ! ! D87 D(6,16,22,17) -112.0905 -DE/DX = 0.0 ! ! D88 D(15,16,22,17) 2.0775 -DE/DX = 0.0 ! ! D89 D(20,16,22,17) 155.294 -DE/DX = 0.0 ! ! D90 D(21,17,18,10) -150.6114 -DE/DX = 0.0 ! ! D91 D(21,17,18,15) 119.4899 -DE/DX = 0.0 ! ! D92 D(22,17,18,10) 93.1672 -DE/DX = 0.0 ! ! D93 D(22,17,18,15) 3.2685 -DE/DX = 0.0 ! ! D94 D(23,17,18,10) -23.9477 -DE/DX = 0.0 ! ! D95 D(23,17,18,15) -113.8465 -DE/DX = 0.0 ! ! D96 D(18,17,22,16) -3.2754 -DE/DX = 0.0 ! ! D97 D(21,17,22,16) -119.496 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 16:11:25 2017.