Entering Link 1 = C:\G09W\l1.exe PID= 16864. 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 28-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc1 15_exoofb31.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.01962 0.6697 -0.66718 C -0.79757 1.29546 -0.02803 C -0.79761 -1.29545 -0.0282 C -2.01964 -0.66957 -0.66728 H -2.8253 1.27472 -1.07267 H -2.82534 -1.2745 -1.07285 C -0.69849 0.77703 1.4335 H 0.21169 1.17606 1.89105 H -1.54277 1.1682 2.00817 C -0.69852 -0.77721 1.43339 H 0.21165 -1.17633 1.89089 H -1.54282 -1.16842 2.00801 H -0.82207 -2.38833 -0.05108 H -0.82199 2.38834 -0.05076 C 0.42733 -0.77724 -0.82621 H 0.39871 -1.1843 -1.84151 C 0.42734 0.77731 -0.82614 H 0.39865 1.18448 -1.84139 O 1.68479 -1.14504 -0.2576 O 1.68484 1.14504 -0.25759 C 2.28946 -0.00002 0.30751 H 3.35874 -0.00003 0.06169 H 2.16773 -0.00003 1.40385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,4) 1.3393 estimate D2E/DX2 ! ! R3 R(1,5) 1.0861 estimate D2E/DX2 ! ! R4 R(2,7) 1.5539 estimate D2E/DX2 ! ! R5 R(2,14) 1.0934 estimate D2E/DX2 ! ! R6 R(2,17) 1.5511 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,10) 1.5539 estimate D2E/DX2 ! ! R9 R(3,13) 1.0934 estimate D2E/DX2 ! ! R10 R(3,15) 1.5511 estimate D2E/DX2 ! ! R11 R(4,6) 1.0861 estimate D2E/DX2 ! ! R12 R(7,8) 1.0941 estimate D2E/DX2 ! ! R13 R(7,9) 1.0937 estimate D2E/DX2 ! ! R14 R(7,10) 1.5542 estimate D2E/DX2 ! ! R15 R(10,11) 1.0941 estimate D2E/DX2 ! ! R16 R(10,12) 1.0937 estimate D2E/DX2 ! ! R17 R(15,16) 1.0942 estimate D2E/DX2 ! ! R18 R(15,17) 1.5546 estimate D2E/DX2 ! ! R19 R(15,19) 1.4282 estimate D2E/DX2 ! ! R20 R(17,18) 1.0942 estimate D2E/DX2 ! ! R21 R(17,20) 1.4282 estimate D2E/DX2 ! ! R22 R(19,21) 1.4128 estimate D2E/DX2 ! ! R23 R(20,21) 1.4128 estimate D2E/DX2 ! ! R24 R(21,22) 1.0972 estimate D2E/DX2 ! ! R25 R(21,23) 1.1031 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.4084 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.7352 estimate D2E/DX2 ! ! A3 A(4,1,5) 123.8503 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.0921 estimate D2E/DX2 ! ! A5 A(1,2,14) 112.7184 estimate D2E/DX2 ! ! A6 A(1,2,17) 106.3831 estimate D2E/DX2 ! ! A7 A(7,2,14) 110.7603 estimate D2E/DX2 ! ! A8 A(7,2,17) 108.793 estimate D2E/DX2 ! ! A9 A(14,2,17) 109.9282 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.0921 estimate D2E/DX2 ! ! A11 A(4,3,13) 112.7185 estimate D2E/DX2 ! ! A12 A(4,3,15) 106.384 estimate D2E/DX2 ! ! A13 A(10,3,13) 110.7599 estimate D2E/DX2 ! ! A14 A(10,3,15) 108.792 estimate D2E/DX2 ! ! A15 A(13,3,15) 109.9285 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.4084 estimate D2E/DX2 ! ! A17 A(1,4,6) 123.8502 estimate D2E/DX2 ! ! A18 A(3,4,6) 121.7352 estimate D2E/DX2 ! ! A19 A(2,7,8) 108.948 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.0062 estimate D2E/DX2 ! ! A21 A(2,7,10) 109.4856 estimate D2E/DX2 ! ! A22 A(8,7,9) 106.9788 estimate D2E/DX2 ! ! A23 A(8,7,10) 111.3928 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.9584 estimate D2E/DX2 ! ! A25 A(3,10,7) 109.4855 estimate D2E/DX2 ! ! A26 A(3,10,11) 108.9475 estimate D2E/DX2 ! ! A27 A(3,10,12) 109.0062 estimate D2E/DX2 ! ! A28 A(7,10,11) 111.3929 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.9584 estimate D2E/DX2 ! ! A30 A(11,10,12) 106.9794 estimate D2E/DX2 ! ! A31 A(3,15,16) 109.4159 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.5165 estimate D2E/DX2 ! ! A33 A(3,15,19) 113.8563 estimate D2E/DX2 ! ! A34 A(16,15,17) 111.8421 estimate D2E/DX2 ! ! A35 A(16,15,19) 107.2558 estimate D2E/DX2 ! ! A36 A(17,15,19) 104.922 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.5164 estimate D2E/DX2 ! ! A38 A(2,17,18) 109.4145 estimate D2E/DX2 ! ! A39 A(2,17,20) 113.8585 estimate D2E/DX2 ! ! A40 A(15,17,18) 111.8425 estimate D2E/DX2 ! ! A41 A(15,17,20) 104.9218 estimate D2E/DX2 ! ! A42 A(18,17,20) 107.2552 estimate D2E/DX2 ! ! A43 A(15,19,21) 109.108 estimate D2E/DX2 ! ! A44 A(17,20,21) 109.1079 estimate D2E/DX2 ! ! A45 A(19,21,20) 108.2826 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.1158 estimate D2E/DX2 ! ! A47 A(19,21,23) 110.5059 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.1148 estimate D2E/DX2 ! ! A49 A(20,21,23) 110.5072 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.2832 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -57.7502 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.4951 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 58.9484 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.3797 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -1.375 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -121.9217 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0003 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.1087 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.1087 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0003 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 176.8219 estimate D2E/DX2 ! ! D12 D(1,2,7,9) -66.7673 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 54.7783 estimate D2E/DX2 ! ! D14 D(14,2,7,8) -59.2368 estimate D2E/DX2 ! ! D15 D(14,2,7,9) 57.174 estimate D2E/DX2 ! ! D16 D(14,2,7,10) 178.7196 estimate D2E/DX2 ! ! D17 D(17,2,7,8) 61.6959 estimate D2E/DX2 ! ! D18 D(17,2,7,9) 178.1067 estimate D2E/DX2 ! ! D19 D(17,2,7,10) -60.3477 estimate D2E/DX2 ! ! D20 D(1,2,17,15) -55.8634 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 67.0555 estimate D2E/DX2 ! ! D22 D(1,2,17,20) -172.9594 estimate D2E/DX2 ! ! D23 D(7,2,17,15) 60.3656 estimate D2E/DX2 ! ! D24 D(7,2,17,18) -176.7155 estimate D2E/DX2 ! ! D25 D(7,2,17,20) -56.7304 estimate D2E/DX2 ! ! D26 D(14,2,17,15) -178.192 estimate D2E/DX2 ! ! D27 D(14,2,17,18) -55.2731 estimate D2E/DX2 ! ! D28 D(14,2,17,20) 64.712 estimate D2E/DX2 ! ! D29 D(10,3,4,1) 57.7497 estimate D2E/DX2 ! ! D30 D(10,3,4,6) -121.3796 estimate D2E/DX2 ! ! D31 D(13,3,4,1) -179.4959 estimate D2E/DX2 ! ! D32 D(13,3,4,6) 1.3747 estimate D2E/DX2 ! ! D33 D(15,3,4,1) -58.9481 estimate D2E/DX2 ! ! D34 D(15,3,4,6) 121.9225 estimate D2E/DX2 ! ! D35 D(4,3,10,7) -54.7785 estimate D2E/DX2 ! ! D36 D(4,3,10,11) -176.8217 estimate D2E/DX2 ! ! D37 D(4,3,10,12) 66.7671 estimate D2E/DX2 ! ! D38 D(13,3,10,7) -178.7197 estimate D2E/DX2 ! ! D39 D(13,3,10,11) 59.237 estimate D2E/DX2 ! ! D40 D(13,3,10,12) -57.1742 estimate D2E/DX2 ! ! D41 D(15,3,10,7) 60.3481 estimate D2E/DX2 ! ! D42 D(15,3,10,11) -61.6951 estimate D2E/DX2 ! ! D43 D(15,3,10,12) -178.1063 estimate D2E/DX2 ! ! D44 D(4,3,15,16) -67.0593 estimate D2E/DX2 ! ! D45 D(4,3,15,17) 55.8603 estimate D2E/DX2 ! ! D46 D(4,3,15,19) 172.9553 estimate D2E/DX2 ! ! D47 D(10,3,15,16) 176.7117 estimate D2E/DX2 ! ! D48 D(10,3,15,17) -60.3687 estimate D2E/DX2 ! ! D49 D(10,3,15,19) 56.7263 estimate D2E/DX2 ! ! D50 D(13,3,15,16) 55.2703 estimate D2E/DX2 ! ! D51 D(13,3,15,17) 178.1898 estimate D2E/DX2 ! ! D52 D(13,3,15,19) -64.7151 estimate D2E/DX2 ! ! D53 D(2,7,10,3) 0.0001 estimate D2E/DX2 ! ! D54 D(2,7,10,11) 120.5661 estimate D2E/DX2 ! ! D55 D(2,7,10,12) -120.3617 estimate D2E/DX2 ! ! D56 D(8,7,10,3) -120.5665 estimate D2E/DX2 ! ! D57 D(8,7,10,11) -0.0006 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 119.0716 estimate D2E/DX2 ! ! D59 D(9,7,10,3) 120.3621 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -119.0719 estimate D2E/DX2 ! ! D61 D(9,7,10,12) 0.0003 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 0.0022 estimate D2E/DX2 ! ! D63 D(3,15,17,18) -121.4648 estimate D2E/DX2 ! ! D64 D(3,15,17,20) 122.5882 estimate D2E/DX2 ! ! D65 D(16,15,17,2) 121.4709 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0039 estimate D2E/DX2 ! ! D67 D(16,15,17,20) -115.9431 estimate D2E/DX2 ! ! D68 D(19,15,17,2) -122.5814 estimate D2E/DX2 ! ! D69 D(19,15,17,18) 115.9516 estimate D2E/DX2 ! ! D70 D(19,15,17,20) 0.0046 estimate D2E/DX2 ! ! D71 D(3,15,19,21) -108.247 estimate D2E/DX2 ! ! D72 D(16,15,19,21) 130.5565 estimate D2E/DX2 ! ! D73 D(17,15,19,21) 11.4811 estimate D2E/DX2 ! ! D74 D(2,17,20,21) 108.2404 estimate D2E/DX2 ! ! D75 D(15,17,20,21) -11.4887 estimate D2E/DX2 ! ! D76 D(18,17,20,21) -130.5641 estimate D2E/DX2 ! ! D77 D(15,19,21,20) -19.1725 estimate D2E/DX2 ! ! D78 D(15,19,21,22) -137.8255 estimate D2E/DX2 ! ! D79 D(15,19,21,23) 101.9904 estimate D2E/DX2 ! ! D80 D(17,20,21,19) 19.1757 estimate D2E/DX2 ! ! D81 D(17,20,21,22) 137.8293 estimate D2E/DX2 ! ! D82 D(17,20,21,23) -101.9864 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019623 0.669704 -0.667183 2 6 0 -0.797568 1.295463 -0.028028 3 6 0 -0.797612 -1.295451 -0.028203 4 6 0 -2.019643 -0.669567 -0.667276 5 1 0 -2.825300 1.274721 -1.072673 6 1 0 -2.825341 -1.274503 -1.072847 7 6 0 -0.698489 0.777028 1.433495 8 1 0 0.211686 1.176057 1.891052 9 1 0 -1.542771 1.168195 2.008172 10 6 0 -0.698517 -0.777212 1.433393 11 1 0 0.211647 -1.176334 1.890888 12 1 0 -1.542816 -1.168424 2.008015 13 1 0 -0.822074 -2.388328 -0.051077 14 1 0 -0.821993 2.388343 -0.050764 15 6 0 0.427334 -0.777237 -0.826212 16 1 0 0.398706 -1.184297 -1.841509 17 6 0 0.427344 0.777314 -0.826136 18 1 0 0.398652 1.184479 -1.841388 19 8 0 1.684786 -1.145043 -0.257604 20 8 0 1.684842 1.145042 -0.257594 21 6 0 2.289460 -0.000015 0.307513 22 1 0 3.358736 -0.000028 0.061687 23 1 0 2.167727 -0.000030 1.403849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514435 0.000000 3 C 2.400717 2.590914 0.000000 4 C 1.339271 2.400718 1.514432 0.000000 5 H 1.086086 2.281099 3.436309 2.143289 0.000000 6 H 2.143289 3.436311 2.281097 1.086087 2.549224 7 C 2.483900 1.553912 2.538022 2.872512 3.324440 8 H 3.432157 2.171571 3.287944 3.863962 4.244607 9 H 2.762862 2.172012 3.282017 3.280670 3.338837 10 C 2.872509 2.538020 1.553916 2.483902 3.874791 11 H 3.863955 3.287938 2.171567 3.432153 4.900348 12 H 3.280662 3.282012 2.172015 2.762862 4.135742 13 H 3.341447 3.683945 1.093390 2.183578 4.298197 14 H 2.183577 1.093389 3.683944 3.341447 2.509520 15 C 2.847196 2.536448 1.551082 2.454496 3.853687 16 H 3.265682 3.296816 2.175227 2.737185 4.126996 17 C 2.454484 1.551085 2.536448 2.847182 3.299680 18 H 2.737116 2.175209 3.296777 3.265605 3.315559 19 O 4.145324 3.488675 2.497508 3.757220 5.182709 20 O 3.757229 2.497536 3.488725 4.145341 4.585036 21 C 4.468417 3.364609 3.364651 4.468432 5.448911 22 H 5.468687 4.354447 4.354472 5.468695 6.415143 23 H 4.719281 3.538580 3.538661 4.719312 5.717383 6 7 8 9 10 6 H 0.000000 7 C 3.874794 0.000000 8 H 4.900355 1.094075 0.000000 9 H 4.135751 1.093653 1.758379 0.000000 10 C 3.324442 1.554240 2.202994 2.197213 0.000000 11 H 4.244603 2.202993 2.352391 2.930624 1.094074 12 H 3.338837 2.197213 2.930623 2.336619 1.093654 13 H 2.509522 3.498386 4.188719 4.172381 2.194222 14 H 4.298197 2.194223 2.511728 2.499500 3.498386 15 C 3.299696 2.964708 3.353414 3.962291 2.524551 16 H 3.315638 3.971937 4.420210 4.911578 3.477729 17 C 3.853671 2.524566 2.754744 3.473823 2.964723 18 H 4.126909 3.477728 3.737129 4.311438 3.971927 19 O 4.585044 3.497738 3.489162 4.571863 2.945319 20 O 5.182720 2.945417 2.605346 3.943567 3.497842 21 C 5.448936 3.286255 2.864941 4.352350 3.286282 22 H 6.415159 4.352786 3.825399 5.401696 4.352803 23 H 5.717432 2.969830 2.333805 3.936718 2.969889 11 12 13 14 15 11 H 0.000000 12 H 1.758386 0.000000 13 H 2.511720 2.499499 0.000000 14 H 4.188717 4.172379 4.776671 0.000000 15 C 2.754711 3.473811 2.181162 3.490420 0.000000 16 H 3.737090 4.311449 2.479040 4.178592 1.094233 17 C 3.353429 3.962302 3.490423 2.181160 1.554551 18 H 4.420214 4.911553 4.178557 2.479031 2.209012 19 O 2.605213 3.943474 2.805844 4.337227 1.428209 20 O 3.489279 4.571967 4.337278 2.805851 2.366392 21 C 2.864980 4.352382 3.938816 3.938751 2.314502 22 H 3.825420 5.401718 4.816209 4.816166 3.159990 23 H 2.333912 3.936787 4.093860 4.093733 2.933631 16 17 18 19 20 16 H 0.000000 17 C 2.209009 0.000000 18 H 2.368776 1.094232 0.000000 19 O 2.040661 2.366399 3.096641 0.000000 20 O 3.096571 1.428203 2.040648 2.290085 0.000000 21 C 3.097704 2.314493 3.097734 1.412826 1.412821 22 H 3.713008 3.159992 3.713065 2.053074 2.053058 23 H 3.881272 2.933604 3.881269 2.074780 2.074792 21 22 23 21 C 0.000000 22 H 1.097170 0.000000 23 H 1.103074 1.794408 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 -2.019623 0.669704 -0.667183 2 6 0 -0.797568 1.295463 -0.028028 3 6 0 -0.797612 -1.295451 -0.028203 4 6 0 -2.019643 -0.669567 -0.667276 5 1 0 -2.825300 1.274721 -1.072673 6 1 0 -2.825341 -1.274503 -1.072847 7 6 0 -0.698489 0.777028 1.433495 8 1 0 0.211686 1.176057 1.891052 9 1 0 -1.542771 1.168195 2.008172 10 6 0 -0.698517 -0.777212 1.433393 11 1 0 0.211647 -1.176334 1.890888 12 1 0 -1.542816 -1.168424 2.008015 13 1 0 -0.822074 -2.388328 -0.051077 14 1 0 -0.821993 2.388343 -0.050764 15 6 0 0.427334 -0.777237 -0.826212 16 1 0 0.398706 -1.184297 -1.841509 17 6 0 0.427344 0.777314 -0.826136 18 1 0 0.398652 1.184479 -1.841388 19 8 0 1.684786 -1.145043 -0.257604 20 8 0 1.684842 1.145042 -0.257594 21 6 0 2.289460 -0.000015 0.307513 22 1 0 3.358736 -0.000028 0.061687 23 1 0 2.167727 -0.000030 1.403849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121964 1.1815891 1.0826853 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9820541648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.601678775 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15235 -19.15235 -10.27716 -10.23832 -10.23813 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18277 Alpha occ. eigenvalues -- -10.18259 -1.08236 -0.99203 -0.86303 -0.75248 Alpha occ. eigenvalues -- -0.74973 -0.74147 -0.64155 -0.61834 -0.59227 Alpha occ. eigenvalues -- -0.58763 -0.52746 -0.50923 -0.49721 -0.48505 Alpha occ. eigenvalues -- -0.44762 -0.43761 -0.43323 -0.40489 -0.40469 Alpha occ. eigenvalues -- -0.39464 -0.38549 -0.37625 -0.35213 -0.33599 Alpha occ. eigenvalues -- -0.32344 -0.30677 -0.29976 -0.26230 -0.26148 Alpha occ. eigenvalues -- -0.23802 Alpha virt. eigenvalues -- 0.01110 0.08126 0.10134 0.10917 0.12973 Alpha virt. eigenvalues -- 0.13588 0.13995 0.14505 0.15454 0.17170 Alpha virt. eigenvalues -- 0.17257 0.17581 0.20127 0.20550 0.20998 Alpha virt. eigenvalues -- 0.21932 0.22306 0.22756 0.23923 0.24599 Alpha virt. eigenvalues -- 0.25432 0.27882 0.31574 0.34381 0.39700 Alpha virt. eigenvalues -- 0.41997 0.48319 0.49676 0.51046 0.53450 Alpha virt. eigenvalues -- 0.54952 0.55038 0.56217 0.59403 0.59478 Alpha virt. eigenvalues -- 0.60466 0.61877 0.63370 0.63600 0.65989 Alpha virt. eigenvalues -- 0.66942 0.67599 0.70483 0.70610 0.76045 Alpha virt. eigenvalues -- 0.77797 0.79642 0.79669 0.81038 0.81875 Alpha virt. eigenvalues -- 0.82724 0.83066 0.83540 0.84272 0.84854 Alpha virt. eigenvalues -- 0.86534 0.88152 0.89963 0.90827 0.91623 Alpha virt. eigenvalues -- 0.92273 0.92600 0.94586 1.01294 1.02099 Alpha virt. eigenvalues -- 1.07890 1.08464 1.09629 1.13830 1.14061 Alpha virt. eigenvalues -- 1.17923 1.20651 1.23635 1.28389 1.29171 Alpha virt. eigenvalues -- 1.34651 1.37277 1.42601 1.42959 1.50381 Alpha virt. eigenvalues -- 1.51874 1.55128 1.56692 1.57225 1.62372 Alpha virt. eigenvalues -- 1.64468 1.67323 1.68783 1.70464 1.71746 Alpha virt. eigenvalues -- 1.73100 1.76986 1.78700 1.79600 1.84601 Alpha virt. eigenvalues -- 1.87185 1.88325 1.88680 1.93939 1.94043 Alpha virt. eigenvalues -- 1.95166 1.95884 1.96117 1.97970 1.98093 Alpha virt. eigenvalues -- 2.00591 2.00656 2.02364 2.03707 2.04411 Alpha virt. eigenvalues -- 2.08579 2.11774 2.12032 2.15573 2.15880 Alpha virt. eigenvalues -- 2.20559 2.24606 2.26403 2.27926 2.29869 Alpha virt. eigenvalues -- 2.31470 2.32705 2.35999 2.36072 2.37792 Alpha virt. eigenvalues -- 2.40036 2.40851 2.45019 2.45725 2.47651 Alpha virt. eigenvalues -- 2.49156 2.49747 2.52988 2.55150 2.56429 Alpha virt. eigenvalues -- 2.56592 2.58293 2.60757 2.60892 2.62753 Alpha virt. eigenvalues -- 2.64459 2.68522 2.70264 2.71902 2.76359 Alpha virt. eigenvalues -- 2.76399 2.77045 2.78397 2.82275 2.83775 Alpha virt. eigenvalues -- 2.83782 2.84609 2.86080 2.90884 2.93564 Alpha virt. eigenvalues -- 2.94185 2.97357 3.00013 3.02907 3.14024 Alpha virt. eigenvalues -- 3.18767 3.25604 3.26996 3.27821 3.35151 Alpha virt. eigenvalues -- 3.36460 3.41423 3.41718 3.43819 3.45487 Alpha virt. eigenvalues -- 3.45976 3.56255 3.67875 4.06219 4.30928 Alpha virt. eigenvalues -- 4.31564 4.39723 4.42144 4.58428 4.63807 Alpha virt. eigenvalues -- 4.69947 4.75831 4.85244 5.20887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934089 0.344784 -0.054268 0.646552 0.377215 -0.046139 2 C 0.344784 5.037881 0.008150 -0.054267 -0.040689 0.005385 3 C -0.054268 0.008150 5.037871 0.344791 0.005385 -0.040689 4 C 0.646552 -0.054267 0.344791 4.934078 -0.046139 0.377215 5 H 0.377215 -0.040689 0.005385 -0.046139 0.626297 -0.007133 6 H -0.046139 0.005385 -0.040689 0.377215 -0.007133 0.626298 7 C -0.028469 0.345229 -0.041338 -0.032380 0.003214 -0.000112 8 H 0.004989 -0.033026 0.001436 0.000977 -0.000193 0.000020 9 H -0.005004 -0.030033 0.001600 0.002062 0.000558 -0.000003 10 C -0.032380 -0.041337 0.345229 -0.028470 -0.000112 0.003214 11 H 0.000977 0.001436 -0.033026 0.004989 0.000020 -0.000193 12 H 0.002062 0.001600 -0.030034 -0.005003 -0.000003 0.000558 13 H 0.007098 -0.000135 0.380738 -0.034958 -0.000136 -0.006555 14 H -0.034957 0.380738 -0.000135 0.007098 -0.006555 -0.000136 15 C -0.017444 -0.049481 0.343505 -0.034646 0.000041 0.002044 16 H 0.001696 0.003113 -0.062440 0.001920 0.000012 0.000387 17 C -0.034646 0.343504 -0.049479 -0.017444 0.002044 0.000041 18 H 0.001921 -0.062443 0.003113 0.001695 0.000387 0.000012 19 O 0.000864 -0.000947 -0.044903 0.002463 0.000003 -0.000053 20 O 0.002463 -0.044900 -0.000946 0.000864 -0.000053 0.000003 21 C -0.000103 0.000868 0.000870 -0.000103 0.000000 0.000000 22 H 0.000015 -0.000404 -0.000404 0.000015 0.000000 0.000000 23 H -0.000114 0.002620 0.002620 -0.000114 0.000000 0.000000 7 8 9 10 11 12 1 C -0.028469 0.004989 -0.005004 -0.032380 0.000977 0.002062 2 C 0.345229 -0.033026 -0.030033 -0.041337 0.001436 0.001600 3 C -0.041338 0.001436 0.001600 0.345229 -0.033026 -0.030034 4 C -0.032380 0.000977 0.002062 -0.028470 0.004989 -0.005003 5 H 0.003214 -0.000193 0.000558 -0.000112 0.000020 -0.000003 6 H -0.000112 0.000020 -0.000003 0.003214 -0.000193 0.000558 7 C 4.975749 0.371780 0.377254 0.359869 -0.032784 -0.030653 8 H 0.371780 0.623378 -0.036260 -0.032785 -0.011461 0.004405 9 H 0.377254 -0.036260 0.627794 -0.030653 0.004405 -0.012163 10 C 0.359869 -0.032785 -0.030653 4.975752 0.371780 0.377254 11 H -0.032784 -0.011461 0.004405 0.371780 0.623370 -0.036259 12 H -0.030653 0.004405 -0.012163 0.377254 -0.036259 0.627794 13 H 0.005253 -0.000144 -0.000152 -0.039748 -0.001534 -0.002838 14 H -0.039748 -0.001534 -0.002838 0.005253 -0.000144 -0.000152 15 C -0.024467 0.002653 0.000252 -0.026454 -0.010730 0.004412 16 H 0.000159 -0.000041 0.000010 0.005979 0.000281 -0.000173 17 C -0.026453 -0.010729 0.004412 -0.024467 0.002653 0.000252 18 H 0.005979 0.000281 -0.000173 0.000159 -0.000041 0.000010 19 O 0.000932 -0.000396 -0.000018 -0.002393 0.009788 0.000157 20 O -0.002391 0.009785 0.000157 0.000931 -0.000396 -0.000018 21 C 0.000739 -0.000847 0.000001 0.000738 -0.000848 0.000001 22 H 0.000132 0.000120 -0.000002 0.000132 0.000120 -0.000002 23 H -0.001229 -0.000430 0.000022 -0.001229 -0.000430 0.000022 13 14 15 16 17 18 1 C 0.007098 -0.034957 -0.017444 0.001696 -0.034646 0.001921 2 C -0.000135 0.380738 -0.049481 0.003113 0.343504 -0.062443 3 C 0.380738 -0.000135 0.343505 -0.062440 -0.049479 0.003113 4 C -0.034958 0.007098 -0.034646 0.001920 -0.017444 0.001695 5 H -0.000136 -0.006555 0.000041 0.000012 0.002044 0.000387 6 H -0.006555 -0.000136 0.002044 0.000387 0.000041 0.000012 7 C 0.005253 -0.039748 -0.024467 0.000159 -0.026453 0.005979 8 H -0.000144 -0.001534 0.002653 -0.000041 -0.010729 0.000281 9 H -0.000152 -0.002838 0.000252 0.000010 0.004412 -0.000173 10 C -0.039748 0.005253 -0.026454 0.005979 -0.024467 0.000159 11 H -0.001534 -0.000144 -0.010730 0.000281 0.002653 -0.000041 12 H -0.002838 -0.000152 0.004412 -0.000173 0.000252 0.000010 13 H 0.643190 -0.000001 -0.036863 -0.005636 0.005671 -0.000175 14 H -0.000001 0.643191 0.005671 -0.000175 -0.036864 -0.005636 15 C -0.036863 0.005671 4.852209 0.385630 0.328108 -0.036629 16 H -0.005636 -0.000175 0.385630 0.647011 -0.036631 -0.007006 17 C 0.005671 -0.036864 0.328108 -0.036631 4.852200 0.385631 18 H -0.000175 -0.005636 -0.036629 -0.007006 0.385631 0.647009 19 O 0.000744 -0.000078 0.219708 -0.041433 -0.030761 0.002677 20 O -0.000078 0.000744 -0.030763 0.002677 0.219710 -0.041434 21 C -0.000338 -0.000339 -0.055851 0.005451 -0.055850 0.005451 22 H -0.000002 -0.000002 0.002673 0.000233 0.002674 0.000232 23 H 0.000081 0.000081 0.001902 -0.000610 0.001900 -0.000610 19 20 21 22 23 1 C 0.000864 0.002463 -0.000103 0.000015 -0.000114 2 C -0.000947 -0.044900 0.000868 -0.000404 0.002620 3 C -0.044903 -0.000946 0.000870 -0.000404 0.002620 4 C 0.002463 0.000864 -0.000103 0.000015 -0.000114 5 H 0.000003 -0.000053 0.000000 0.000000 0.000000 6 H -0.000053 0.000003 0.000000 0.000000 0.000000 7 C 0.000932 -0.002391 0.000739 0.000132 -0.001229 8 H -0.000396 0.009785 -0.000847 0.000120 -0.000430 9 H -0.000018 0.000157 0.000001 -0.000002 0.000022 10 C -0.002393 0.000931 0.000738 0.000132 -0.001229 11 H 0.009788 -0.000396 -0.000848 0.000120 -0.000430 12 H 0.000157 -0.000018 0.000001 -0.000002 0.000022 13 H 0.000744 -0.000078 -0.000338 -0.000002 0.000081 14 H -0.000078 0.000744 -0.000339 -0.000002 0.000081 15 C 0.219708 -0.030763 -0.055851 0.002673 0.001902 16 H -0.041433 0.002677 0.005451 0.000233 -0.000610 17 C -0.030761 0.219710 -0.055850 0.002674 0.001900 18 H 0.002677 -0.041434 0.005451 0.000232 -0.000610 19 O 8.277276 -0.048702 0.263812 -0.033091 -0.053245 20 O -0.048702 8.277262 0.263817 -0.033093 -0.053242 21 C 0.263812 0.263817 4.518282 0.382779 0.362891 22 H -0.033091 -0.033093 0.382779 0.651657 -0.075063 23 H -0.053245 -0.053242 0.362891 -0.075063 0.735540 Mulliken charges: 1 1 C -0.071197 2 C -0.117645 3 C -0.117644 4 C -0.071194 5 H 0.085836 6 H 0.085836 7 C -0.186264 8 H 0.108021 9 H 0.098772 10 C -0.186262 11 H 0.108025 12 H 0.098771 13 H 0.086517 14 H 0.086517 15 C 0.174519 16 H 0.099588 17 C 0.174523 18 H 0.099589 19 O -0.522403 20 O -0.522398 21 C 0.308575 22 H 0.101281 23 H 0.078636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014639 2 C -0.031128 3 C -0.031127 4 C 0.014642 7 C 0.020529 10 C 0.020535 15 C 0.274108 17 C 0.274111 19 O -0.522403 20 O -0.522398 21 C 0.488492 Electronic spatial extent (au): = 1323.2631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3803 Y= 0.0000 Z= 0.1184 Tot= 1.3854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4847 YY= -66.7117 ZZ= -63.4768 XY= -0.0001 XZ= 2.2473 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4064 YY= -1.8206 ZZ= 1.4143 XY= -0.0001 XZ= 2.2473 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2409 YYY= 0.0006 ZZZ= -2.8202 XYY= -8.7298 XXY= -0.0005 XXZ= 1.6821 XZZ= 5.9478 YZZ= -0.0002 YYZ= -2.1604 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6911 YYYY= -446.5308 ZZZZ= -383.1670 XXXY= -0.0019 XXXZ= 18.3793 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= -7.8687 ZZZY= 0.0007 XXYY= -234.4309 XXZZ= -209.8670 YYZZ= -135.9464 XXYZ= 0.0002 YYXZ= 4.0394 ZZXY= 0.0005 N-N= 6.769820541648D+02 E-N=-2.519209670015D+03 KE= 4.960456643857D+02 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 0.000068729 0.000044523 0.000039712 2 6 -0.000074211 -0.000031054 -0.000027522 3 6 -0.000074147 0.000030969 -0.000025646 4 6 0.000067875 -0.000044264 0.000039136 5 1 0.000001767 0.000009422 -0.000004485 6 1 0.000002152 -0.000009179 -0.000004386 7 6 -0.000001431 -0.000055195 0.000023420 8 1 -0.000047850 0.000009144 -0.000010490 9 1 0.000011011 0.000011085 0.000018566 10 6 -0.000002469 0.000054772 0.000021788 11 1 -0.000047876 -0.000009185 -0.000009821 12 1 0.000011533 -0.000011096 0.000018600 13 1 0.000001013 0.000014932 0.000004209 14 1 0.000000966 -0.000014388 0.000004575 15 6 0.000045723 -0.000086454 -0.000019259 16 1 0.000021090 0.000011569 0.000028123 17 6 0.000043630 0.000085622 -0.000021139 18 1 0.000021835 -0.000012416 0.000027420 19 8 -0.000064222 -0.000088276 -0.000087564 20 8 -0.000064928 0.000090558 -0.000083780 21 6 0.000232320 -0.000001081 0.000213611 22 1 -0.000089326 -0.000000694 -0.000031501 23 1 -0.000063182 0.000000687 -0.000113565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232320 RMS 0.000057922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106869 RMS 0.000024993 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.00649 0.01164 0.01567 0.01649 Eigenvalues --- 0.01865 0.01939 0.02843 0.03150 0.03652 Eigenvalues --- 0.04208 0.04423 0.04456 0.04936 0.04982 Eigenvalues --- 0.05170 0.05215 0.05521 0.06591 0.06984 Eigenvalues --- 0.07559 0.07649 0.07760 0.07761 0.08211 Eigenvalues --- 0.08289 0.08723 0.09581 0.10005 0.10286 Eigenvalues --- 0.11908 0.12081 0.12299 0.15988 0.15998 Eigenvalues --- 0.16326 0.19039 0.20816 0.23679 0.24352 Eigenvalues --- 0.25019 0.25607 0.27316 0.27359 0.28040 Eigenvalues --- 0.30210 0.33344 0.33997 0.34328 0.34328 Eigenvalues --- 0.34346 0.34346 0.34394 0.34394 0.34424 Eigenvalues --- 0.34424 0.35269 0.35269 0.38018 0.38940 Eigenvalues --- 0.41604 0.42818 0.51493 RFO step: Lambda=-4.78365327D-07 EMin= 3.73382535D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031824 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 -0.00009 0.00000 -0.00027 -0.00027 2.86160 R2 2.53086 0.00001 0.00000 0.00005 0.00005 2.53090 R3 2.05241 0.00001 0.00000 0.00002 0.00002 2.05242 R4 2.93647 0.00003 0.00000 0.00009 0.00009 2.93656 R5 2.06621 -0.00001 0.00000 -0.00004 -0.00004 2.06616 R6 2.93113 0.00005 0.00000 0.00019 0.00019 2.93131 R7 2.86186 -0.00009 0.00000 -0.00027 -0.00027 2.86160 R8 2.93648 0.00003 0.00000 0.00009 0.00009 2.93657 R9 2.06621 -0.00002 0.00000 -0.00004 -0.00004 2.06616 R10 2.93112 0.00005 0.00000 0.00019 0.00019 2.93131 R11 2.05241 0.00001 0.00000 0.00001 0.00001 2.05242 R12 2.06750 -0.00004 0.00000 -0.00012 -0.00012 2.06739 R13 2.06671 0.00000 0.00000 0.00001 0.00001 2.06672 R14 2.93709 -0.00002 0.00000 -0.00015 -0.00015 2.93694 R15 2.06750 -0.00004 0.00000 -0.00012 -0.00012 2.06738 R16 2.06671 0.00000 0.00000 0.00001 0.00001 2.06672 R17 2.06780 -0.00003 0.00000 -0.00009 -0.00009 2.06771 R18 2.93768 0.00008 0.00000 0.00020 0.00020 2.93788 R19 2.69892 -0.00004 0.00000 -0.00011 -0.00011 2.69881 R20 2.06780 -0.00003 0.00000 -0.00009 -0.00009 2.06771 R21 2.69891 -0.00004 0.00000 -0.00011 -0.00011 2.69881 R22 2.66985 0.00009 0.00000 0.00025 0.00025 2.67010 R23 2.66985 0.00009 0.00000 0.00025 0.00025 2.67009 R24 2.07335 -0.00008 0.00000 -0.00023 -0.00023 2.07312 R25 2.08451 -0.00011 0.00000 -0.00032 -0.00032 2.08419 A1 1.99680 0.00001 0.00000 -0.00001 -0.00001 1.99680 A2 2.12468 -0.00001 0.00000 -0.00004 -0.00004 2.12463 A3 2.16160 0.00000 0.00000 0.00005 0.00005 2.16165 A4 1.88656 -0.00002 0.00000 -0.00009 -0.00009 1.88648 A5 1.96731 0.00000 0.00000 -0.00002 -0.00002 1.96728 A6 1.85673 0.00000 0.00000 -0.00010 -0.00010 1.85664 A7 1.93313 0.00000 0.00000 -0.00007 -0.00007 1.93306 A8 1.89880 0.00004 0.00000 0.00033 0.00033 1.89913 A9 1.91861 -0.00002 0.00000 -0.00003 -0.00003 1.91858 A10 1.88656 -0.00002 0.00000 -0.00009 -0.00009 1.88648 A11 1.96731 0.00000 0.00000 -0.00002 -0.00002 1.96729 A12 1.85675 0.00000 0.00000 -0.00011 -0.00011 1.85665 A13 1.93313 0.00000 0.00000 -0.00007 -0.00007 1.93305 A14 1.89878 0.00004 0.00000 0.00034 0.00034 1.89912 A15 1.91861 -0.00002 0.00000 -0.00003 -0.00003 1.91858 A16 1.99680 0.00001 0.00000 -0.00001 -0.00001 1.99680 A17 2.16159 0.00000 0.00000 0.00005 0.00005 2.16165 A18 2.12468 -0.00001 0.00000 -0.00004 -0.00004 2.12463 A19 1.90150 -0.00001 0.00000 -0.00007 -0.00007 1.90144 A20 1.90252 0.00001 0.00000 0.00010 0.00010 1.90261 A21 1.91088 0.00000 0.00000 -0.00002 -0.00002 1.91086 A22 1.86713 -0.00001 0.00000 -0.00023 -0.00023 1.86690 A23 1.94417 0.00002 0.00000 0.00017 0.00017 1.94434 A24 1.93659 0.00000 0.00000 0.00005 0.00005 1.93664 A25 1.91088 0.00000 0.00000 -0.00002 -0.00002 1.91086 A26 1.90149 -0.00001 0.00000 -0.00006 -0.00006 1.90143 A27 1.90252 0.00001 0.00000 0.00010 0.00010 1.90261 A28 1.94417 0.00002 0.00000 0.00017 0.00017 1.94434 A29 1.93659 0.00000 0.00000 0.00005 0.00005 1.93664 A30 1.86714 -0.00001 0.00000 -0.00024 -0.00024 1.86690 A31 1.90967 0.00001 0.00000 0.00006 0.00006 1.90973 A32 1.91142 -0.00002 0.00000 -0.00010 -0.00010 1.91133 A33 1.98717 0.00001 0.00000 0.00025 0.00025 1.98742 A34 1.95201 0.00001 0.00000 -0.00005 -0.00005 1.95196 A35 1.87197 -0.00002 0.00000 -0.00022 -0.00022 1.87175 A36 1.83123 0.00002 0.00000 0.00005 0.00005 1.83128 A37 1.91142 -0.00002 0.00000 -0.00010 -0.00010 1.91133 A38 1.90964 0.00001 0.00000 0.00007 0.00007 1.90972 A39 1.98721 0.00001 0.00000 0.00024 0.00024 1.98745 A40 1.95202 0.00000 0.00000 -0.00005 -0.00005 1.95196 A41 1.83123 0.00002 0.00000 0.00005 0.00005 1.83128 A42 1.87196 -0.00002 0.00000 -0.00021 -0.00021 1.87174 A43 1.90429 -0.00001 0.00000 -0.00008 -0.00008 1.90421 A44 1.90429 -0.00001 0.00000 -0.00008 -0.00008 1.90421 A45 1.88989 0.00000 0.00000 -0.00001 -0.00001 1.88988 A46 1.90443 -0.00001 0.00000 -0.00007 -0.00007 1.90436 A47 1.92869 -0.00002 0.00000 -0.00024 -0.00024 1.92845 A48 1.90441 -0.00001 0.00000 -0.00006 -0.00006 1.90435 A49 1.92871 -0.00002 0.00000 -0.00025 -0.00025 1.92847 A50 1.90735 0.00006 0.00000 0.00062 0.00062 1.90797 D1 -1.00793 -0.00001 0.00000 -0.00009 -0.00009 -1.00802 D2 3.13278 0.00000 0.00000 0.00008 0.00008 3.13286 D3 1.02884 0.00002 0.00000 0.00020 0.00020 1.02904 D4 2.11848 -0.00001 0.00000 0.00002 0.00002 2.11850 D5 -0.02400 0.00000 0.00000 0.00019 0.00019 -0.02381 D6 -2.12794 0.00002 0.00000 0.00031 0.00031 -2.12762 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12604 0.00000 0.00000 0.00012 0.00012 3.12615 D9 -3.12604 0.00000 0.00000 -0.00012 -0.00012 -3.12616 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08613 0.00002 0.00000 0.00023 0.00023 3.08636 D12 -1.16531 0.00000 0.00000 -0.00003 -0.00003 -1.16534 D13 0.95606 0.00000 0.00000 0.00008 0.00008 0.95614 D14 -1.03388 0.00000 0.00000 0.00010 0.00010 -1.03378 D15 0.99787 -0.00001 0.00000 -0.00017 -0.00017 0.99771 D16 3.11925 -0.00001 0.00000 -0.00006 -0.00006 3.11919 D17 1.07680 0.00001 0.00000 0.00022 0.00022 1.07702 D18 3.10855 -0.00001 0.00000 -0.00004 -0.00004 3.10851 D19 -1.05327 0.00000 0.00000 0.00007 0.00007 -1.05320 D20 -0.97500 0.00000 0.00000 -0.00012 -0.00012 -0.97512 D21 1.17034 -0.00001 0.00000 -0.00020 -0.00020 1.17014 D22 -3.01871 -0.00002 0.00000 -0.00026 -0.00026 -3.01897 D23 1.05358 -0.00001 0.00000 -0.00011 -0.00011 1.05347 D24 -3.08427 -0.00001 0.00000 -0.00019 -0.00019 -3.08446 D25 -0.99013 -0.00002 0.00000 -0.00025 -0.00025 -0.99038 D26 -3.11004 0.00000 0.00000 -0.00001 -0.00001 -3.11005 D27 -0.96470 0.00000 0.00000 -0.00009 -0.00009 -0.96479 D28 1.12944 -0.00001 0.00000 -0.00015 -0.00015 1.12928 D29 1.00792 0.00001 0.00000 0.00010 0.00010 1.00802 D30 -2.11847 0.00001 0.00000 -0.00002 -0.00002 -2.11850 D31 -3.13279 0.00000 0.00000 -0.00007 -0.00007 -3.13287 D32 0.02399 0.00000 0.00000 -0.00019 -0.00019 0.02380 D33 -1.02884 -0.00003 0.00000 -0.00020 -0.00020 -1.02904 D34 2.12795 -0.00002 0.00000 -0.00032 -0.00032 2.12763 D35 -0.95606 0.00000 0.00000 -0.00008 -0.00008 -0.95614 D36 -3.08612 -0.00002 0.00000 -0.00023 -0.00023 -3.08635 D37 1.16531 0.00000 0.00000 0.00004 0.00004 1.16534 D38 -3.11925 0.00001 0.00000 0.00006 0.00006 -3.11919 D39 1.03388 0.00000 0.00000 -0.00010 -0.00010 1.03379 D40 -0.99788 0.00001 0.00000 0.00017 0.00017 -0.99771 D41 1.05327 0.00000 0.00000 -0.00007 -0.00007 1.05320 D42 -1.07678 -0.00001 0.00000 -0.00023 -0.00023 -1.07701 D43 -3.10854 0.00001 0.00000 0.00004 0.00004 -3.10850 D44 -1.17041 0.00001 0.00000 0.00023 0.00023 -1.17018 D45 0.97495 0.00000 0.00000 0.00014 0.00014 0.97509 D46 3.01864 0.00002 0.00000 0.00029 0.00029 3.01893 D47 3.08420 0.00001 0.00000 0.00021 0.00021 3.08442 D48 -1.05363 0.00001 0.00000 0.00013 0.00013 -1.05350 D49 0.99006 0.00002 0.00000 0.00028 0.00028 0.99034 D50 0.96465 0.00000 0.00000 0.00011 0.00011 0.96476 D51 3.11000 0.00000 0.00000 0.00003 0.00003 3.11002 D52 -1.12949 0.00001 0.00000 0.00018 0.00018 -1.12932 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.10428 0.00000 0.00000 0.00002 0.00002 2.10429 D55 -2.10071 -0.00001 0.00000 -0.00014 -0.00014 -2.10085 D56 -2.10428 0.00000 0.00000 -0.00001 -0.00001 -2.10430 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D58 2.07819 -0.00001 0.00000 -0.00015 -0.00015 2.07804 D59 2.10072 0.00001 0.00000 0.00014 0.00014 2.10085 D60 -2.07820 0.00001 0.00000 0.00016 0.00016 -2.07804 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D63 -2.11996 0.00000 0.00000 -0.00001 -0.00001 -2.11997 D64 2.13957 0.00001 0.00000 0.00025 0.00025 2.13981 D65 2.12007 0.00000 0.00000 -0.00004 -0.00004 2.12003 D66 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D67 -2.02359 0.00002 0.00000 0.00023 0.00023 -2.02336 D68 -2.13945 -0.00001 0.00000 -0.00029 -0.00029 -2.13974 D69 2.02374 -0.00002 0.00000 -0.00029 -0.00029 2.02345 D70 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 D71 -1.88927 0.00001 0.00000 0.00008 0.00008 -1.88918 D72 2.27864 0.00000 0.00000 0.00000 0.00000 2.27864 D73 0.20038 0.00000 0.00000 0.00014 0.00014 0.20052 D74 1.88915 -0.00001 0.00000 -0.00004 -0.00004 1.88911 D75 -0.20052 0.00000 0.00000 -0.00008 -0.00008 -0.20060 D76 -2.27877 0.00000 0.00000 0.00006 0.00006 -2.27872 D77 -0.33462 0.00001 0.00000 -0.00020 -0.00020 -0.33482 D78 -2.40551 0.00002 0.00000 -0.00008 -0.00008 -2.40559 D79 1.78007 -0.00004 0.00000 -0.00065 -0.00065 1.77942 D80 0.33468 -0.00001 0.00000 0.00017 0.00017 0.33485 D81 2.40558 -0.00002 0.00000 0.00005 0.00005 2.40563 D82 -1.78000 0.00004 0.00000 0.00062 0.00062 -1.77937 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001288 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-2.391755D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3393 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5539 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0934 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5511 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5144 -DE/DX = -0.0001 ! ! R8 R(3,10) 1.5539 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0934 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5511 -DE/DX = 0.0001 ! ! R11 R(4,6) 1.0861 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0937 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5542 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0941 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0937 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0942 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5546 -DE/DX = 0.0001 ! ! R19 R(15,19) 1.4282 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0942 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4282 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4128 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4128 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.0972 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.1031 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4084 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.7352 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8503 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.0921 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.7184 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.3831 -DE/DX = 0.0 ! ! A7 A(7,2,14) 110.7603 -DE/DX = 0.0 ! ! A8 A(7,2,17) 108.793 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.9282 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.0921 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.7185 -DE/DX = 0.0 ! ! A12 A(4,3,15) 106.384 -DE/DX = 0.0 ! ! A13 A(10,3,13) 110.7599 -DE/DX = 0.0 ! ! A14 A(10,3,15) 108.792 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.9285 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4084 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8502 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.7352 -DE/DX = 0.0 ! ! A19 A(2,7,8) 108.948 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.0062 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.4856 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.9788 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.3928 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.9584 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.4855 -DE/DX = 0.0 ! ! A26 A(3,10,11) 108.9475 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.0062 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.3929 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.9584 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.9794 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.4159 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5165 -DE/DX = 0.0 ! ! A33 A(3,15,19) 113.8563 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.8421 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2558 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.922 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5164 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.4145 -DE/DX = 0.0 ! ! A39 A(2,17,20) 113.8585 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.8425 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9218 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.2552 -DE/DX = 0.0 ! ! A43 A(15,19,21) 109.108 -DE/DX = 0.0 ! ! A44 A(17,20,21) 109.1079 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.2826 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.1158 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5059 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.1148 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5072 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.2832 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -57.7502 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.4951 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.9484 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.3797 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.375 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -121.9217 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.1087 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.1087 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.8219 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.7673 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.7783 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.2368 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.174 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.7196 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 61.6959 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 178.1067 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -60.3477 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -55.8634 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 67.0555 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -172.9594 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 60.3656 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -176.7155 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) -56.7304 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.192 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -55.2731 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) 64.712 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.7497 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -121.3796 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.4959 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3747 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -58.9481 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 121.9225 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7785 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.8217 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.7671 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.7197 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.237 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.1742 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 60.3481 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -61.6951 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -178.1063 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -67.0593 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 55.8603 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) 172.9553 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 176.7117 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -60.3687 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) 56.7263 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 55.2703 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.1898 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) -64.7151 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0001 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.5661 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.3617 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.5665 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0006 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 119.0716 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.3621 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -119.0719 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0003 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0022 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.4648 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) 122.5882 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 121.4709 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0039 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -115.9431 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) -122.5814 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 115.9516 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0046 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) -108.247 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) 130.5565 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 11.4811 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) 108.2404 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -11.4887 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) -130.5641 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -19.1725 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -137.8255 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 101.9904 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 19.1757 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 137.8293 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) -101.9864 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019623 0.669704 -0.667183 2 6 0 -0.797568 1.295463 -0.028028 3 6 0 -0.797612 -1.295451 -0.028203 4 6 0 -2.019643 -0.669567 -0.667276 5 1 0 -2.825300 1.274721 -1.072673 6 1 0 -2.825341 -1.274503 -1.072847 7 6 0 -0.698489 0.777028 1.433495 8 1 0 0.211686 1.176057 1.891052 9 1 0 -1.542771 1.168195 2.008172 10 6 0 -0.698517 -0.777212 1.433393 11 1 0 0.211647 -1.176334 1.890888 12 1 0 -1.542816 -1.168424 2.008015 13 1 0 -0.822074 -2.388328 -0.051077 14 1 0 -0.821993 2.388343 -0.050764 15 6 0 0.427334 -0.777237 -0.826212 16 1 0 0.398706 -1.184297 -1.841509 17 6 0 0.427344 0.777314 -0.826136 18 1 0 0.398652 1.184479 -1.841388 19 8 0 1.684786 -1.145043 -0.257604 20 8 0 1.684842 1.145042 -0.257594 21 6 0 2.289460 -0.000015 0.307513 22 1 0 3.358736 -0.000028 0.061687 23 1 0 2.167727 -0.000030 1.403849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514435 0.000000 3 C 2.400717 2.590914 0.000000 4 C 1.339271 2.400718 1.514432 0.000000 5 H 1.086086 2.281099 3.436309 2.143289 0.000000 6 H 2.143289 3.436311 2.281097 1.086087 2.549224 7 C 2.483900 1.553912 2.538022 2.872512 3.324440 8 H 3.432157 2.171571 3.287944 3.863962 4.244607 9 H 2.762862 2.172012 3.282017 3.280670 3.338837 10 C 2.872509 2.538020 1.553916 2.483902 3.874791 11 H 3.863955 3.287938 2.171567 3.432153 4.900348 12 H 3.280662 3.282012 2.172015 2.762862 4.135742 13 H 3.341447 3.683945 1.093390 2.183578 4.298197 14 H 2.183577 1.093389 3.683944 3.341447 2.509520 15 C 2.847196 2.536448 1.551082 2.454496 3.853687 16 H 3.265682 3.296816 2.175227 2.737185 4.126996 17 C 2.454484 1.551085 2.536448 2.847182 3.299680 18 H 2.737116 2.175209 3.296777 3.265605 3.315559 19 O 4.145324 3.488675 2.497508 3.757220 5.182709 20 O 3.757229 2.497536 3.488725 4.145341 4.585036 21 C 4.468417 3.364609 3.364651 4.468432 5.448911 22 H 5.468687 4.354447 4.354472 5.468695 6.415143 23 H 4.719281 3.538580 3.538661 4.719312 5.717383 6 7 8 9 10 6 H 0.000000 7 C 3.874794 0.000000 8 H 4.900355 1.094075 0.000000 9 H 4.135751 1.093653 1.758379 0.000000 10 C 3.324442 1.554240 2.202994 2.197213 0.000000 11 H 4.244603 2.202993 2.352391 2.930624 1.094074 12 H 3.338837 2.197213 2.930623 2.336619 1.093654 13 H 2.509522 3.498386 4.188719 4.172381 2.194222 14 H 4.298197 2.194223 2.511728 2.499500 3.498386 15 C 3.299696 2.964708 3.353414 3.962291 2.524551 16 H 3.315638 3.971937 4.420210 4.911578 3.477729 17 C 3.853671 2.524566 2.754744 3.473823 2.964723 18 H 4.126909 3.477728 3.737129 4.311438 3.971927 19 O 4.585044 3.497738 3.489162 4.571863 2.945319 20 O 5.182720 2.945417 2.605346 3.943567 3.497842 21 C 5.448936 3.286255 2.864941 4.352350 3.286282 22 H 6.415159 4.352786 3.825399 5.401696 4.352803 23 H 5.717432 2.969830 2.333805 3.936718 2.969889 11 12 13 14 15 11 H 0.000000 12 H 1.758386 0.000000 13 H 2.511720 2.499499 0.000000 14 H 4.188717 4.172379 4.776671 0.000000 15 C 2.754711 3.473811 2.181162 3.490420 0.000000 16 H 3.737090 4.311449 2.479040 4.178592 1.094233 17 C 3.353429 3.962302 3.490423 2.181160 1.554551 18 H 4.420214 4.911553 4.178557 2.479031 2.209012 19 O 2.605213 3.943474 2.805844 4.337227 1.428209 20 O 3.489279 4.571967 4.337278 2.805851 2.366392 21 C 2.864980 4.352382 3.938816 3.938751 2.314502 22 H 3.825420 5.401718 4.816209 4.816166 3.159990 23 H 2.333912 3.936787 4.093860 4.093733 2.933631 16 17 18 19 20 16 H 0.000000 17 C 2.209009 0.000000 18 H 2.368776 1.094232 0.000000 19 O 2.040661 2.366399 3.096641 0.000000 20 O 3.096571 1.428203 2.040648 2.290085 0.000000 21 C 3.097704 2.314493 3.097734 1.412826 1.412821 22 H 3.713008 3.159992 3.713065 2.053074 2.053058 23 H 3.881272 2.933604 3.881269 2.074780 2.074792 21 22 23 21 C 0.000000 22 H 1.097170 0.000000 23 H 1.103074 1.794408 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 -2.019623 0.669704 -0.667183 2 6 0 -0.797568 1.295463 -0.028028 3 6 0 -0.797612 -1.295451 -0.028203 4 6 0 -2.019643 -0.669567 -0.667276 5 1 0 -2.825300 1.274721 -1.072673 6 1 0 -2.825341 -1.274503 -1.072847 7 6 0 -0.698489 0.777028 1.433495 8 1 0 0.211686 1.176057 1.891052 9 1 0 -1.542771 1.168195 2.008172 10 6 0 -0.698517 -0.777212 1.433393 11 1 0 0.211647 -1.176334 1.890888 12 1 0 -1.542816 -1.168424 2.008015 13 1 0 -0.822074 -2.388328 -0.051077 14 1 0 -0.821993 2.388343 -0.050764 15 6 0 0.427334 -0.777237 -0.826212 16 1 0 0.398706 -1.184297 -1.841509 17 6 0 0.427344 0.777314 -0.826136 18 1 0 0.398652 1.184479 -1.841388 19 8 0 1.684786 -1.145043 -0.257604 20 8 0 1.684842 1.145042 -0.257594 21 6 0 2.289460 -0.000015 0.307513 22 1 0 3.358736 -0.000028 0.061687 23 1 0 2.167727 -0.000030 1.403849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121964 1.1815891 1.0826853 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|HRC115|2 8-Jan-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-2.019623,0.669704,-0.667183 |C,-0.797568,1.295463,-0.028028|C,-0.797612,-1.295451,-0.028203|C,-2.0 19643,-0.669567,-0.667276|H,-2.8253,1.274721,-1.072673|H,-2.825341,-1. 274503,-1.072847|C,-0.698489,0.777028,1.433495|H,0.211686,1.176057,1.8 91052|H,-1.542771,1.168195,2.008172|C,-0.698517,-0.777212,1.433393|H,0 .211647,-1.176334,1.890888|H,-1.542816,-1.168424,2.008015|H,-0.822074, -2.388328,-0.051077|H,-0.821993,2.388343,-0.050764|C,0.427334,-0.77723 7,-0.826212|H,0.398706,-1.184297,-1.841509|C,0.427344,0.777314,-0.8261 36|H,0.398652,1.184479,-1.841388|O,1.684786,-1.145043,-0.257604|O,1.68 4842,1.145042,-0.257594|C,2.28946,-0.000015,0.307513|H,3.358736,-0.000 028,0.061687|H,2.167727,-0.00003,1.403849||Version=EM64W-G09RevD.01|St ate=1-A|HF=-500.6016788|RMSD=5.361e-009|RMSF=5.792e-005|Dipole=-0.5430 684,0.0000164,0.0465926|Quadrupole=0.3021154,-1.3535883,1.0514729,-0.0 001083,1.6707812,0.0000551|PG=C01 [X(C9H12O2)]||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 5 minutes 41.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 18:18:35 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exoofb31.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.019623,0.669704,-0.667183 C,0,-0.797568,1.295463,-0.028028 C,0,-0.797612,-1.295451,-0.028203 C,0,-2.019643,-0.669567,-0.667276 H,0,-2.8253,1.274721,-1.072673 H,0,-2.825341,-1.274503,-1.072847 C,0,-0.698489,0.777028,1.433495 H,0,0.211686,1.176057,1.891052 H,0,-1.542771,1.168195,2.008172 C,0,-0.698517,-0.777212,1.433393 H,0,0.211647,-1.176334,1.890888 H,0,-1.542816,-1.168424,2.008015 H,0,-0.822074,-2.388328,-0.051077 H,0,-0.821993,2.388343,-0.050764 C,0,0.427334,-0.777237,-0.826212 H,0,0.398706,-1.184297,-1.841509 C,0,0.427344,0.777314,-0.826136 H,0,0.398652,1.184479,-1.841388 O,0,1.684786,-1.145043,-0.257604 O,0,1.684842,1.145042,-0.257594 C,0,2.28946,-0.000015,0.307513 H,0,3.358736,-0.000028,0.061687 H,0,2.167727,-0.00003,1.403849 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3393 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5539 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5511 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5539 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0934 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5511 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0937 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5542 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0937 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0942 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4282 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0942 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4282 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4128 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4128 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1031 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4084 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.7352 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8503 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.0921 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.7184 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.3831 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 110.7603 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 108.793 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 109.9282 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.0921 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 112.7185 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 106.384 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 110.7599 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 108.792 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.9285 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4084 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8502 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.7352 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 108.948 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.0062 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.4856 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.9788 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.3928 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.9584 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.4855 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 108.9475 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.0062 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 111.3929 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.9584 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.9794 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.4159 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5165 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 113.8563 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.8421 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.2558 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.922 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.5164 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.4145 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 113.8585 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.8425 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9218 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.2552 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 109.108 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 109.1079 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.2826 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.1158 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5059 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.1148 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5072 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.2832 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.7502 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.4951 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 58.9484 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.3797 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.375 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -121.9217 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.1087 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.1087 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0003 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.8219 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.7673 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.7783 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -59.2368 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.174 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.7196 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 61.6959 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 178.1067 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -60.3477 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -55.8634 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 67.0555 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) -172.9594 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 60.3656 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -176.7155 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) -56.7304 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.192 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -55.2731 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) 64.712 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.7497 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -121.3796 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.4959 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.3747 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -58.9481 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 121.9225 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -54.7785 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -176.8217 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.7671 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.7197 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 59.237 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.1742 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 60.3481 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -61.6951 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -178.1063 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -67.0593 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 55.8603 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) 172.9553 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 176.7117 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -60.3687 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) 56.7263 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 55.2703 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.1898 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) -64.7151 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0001 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.5661 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.3617 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -120.5665 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0006 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 119.0716 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.3621 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -119.0719 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0003 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0022 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -121.4648 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) 122.5882 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 121.4709 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0039 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -115.9431 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) -122.5814 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 115.9516 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0046 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) -108.247 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) 130.5565 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 11.4811 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) 108.2404 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -11.4887 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) -130.5641 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -19.1725 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) -137.8255 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) 101.9904 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 19.1757 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) 137.8293 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) -101.9864 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019623 0.669704 -0.667183 2 6 0 -0.797568 1.295463 -0.028028 3 6 0 -0.797612 -1.295451 -0.028203 4 6 0 -2.019643 -0.669567 -0.667276 5 1 0 -2.825300 1.274721 -1.072673 6 1 0 -2.825341 -1.274503 -1.072847 7 6 0 -0.698489 0.777028 1.433495 8 1 0 0.211686 1.176057 1.891052 9 1 0 -1.542771 1.168195 2.008172 10 6 0 -0.698517 -0.777212 1.433393 11 1 0 0.211647 -1.176334 1.890888 12 1 0 -1.542816 -1.168424 2.008015 13 1 0 -0.822074 -2.388328 -0.051077 14 1 0 -0.821993 2.388343 -0.050764 15 6 0 0.427334 -0.777237 -0.826212 16 1 0 0.398706 -1.184297 -1.841509 17 6 0 0.427344 0.777314 -0.826136 18 1 0 0.398652 1.184479 -1.841388 19 8 0 1.684786 -1.145043 -0.257604 20 8 0 1.684842 1.145042 -0.257594 21 6 0 2.289460 -0.000015 0.307513 22 1 0 3.358736 -0.000028 0.061687 23 1 0 2.167727 -0.000030 1.403849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514435 0.000000 3 C 2.400717 2.590914 0.000000 4 C 1.339271 2.400718 1.514432 0.000000 5 H 1.086086 2.281099 3.436309 2.143289 0.000000 6 H 2.143289 3.436311 2.281097 1.086087 2.549224 7 C 2.483900 1.553912 2.538022 2.872512 3.324440 8 H 3.432157 2.171571 3.287944 3.863962 4.244607 9 H 2.762862 2.172012 3.282017 3.280670 3.338837 10 C 2.872509 2.538020 1.553916 2.483902 3.874791 11 H 3.863955 3.287938 2.171567 3.432153 4.900348 12 H 3.280662 3.282012 2.172015 2.762862 4.135742 13 H 3.341447 3.683945 1.093390 2.183578 4.298197 14 H 2.183577 1.093389 3.683944 3.341447 2.509520 15 C 2.847196 2.536448 1.551082 2.454496 3.853687 16 H 3.265682 3.296816 2.175227 2.737185 4.126996 17 C 2.454484 1.551085 2.536448 2.847182 3.299680 18 H 2.737116 2.175209 3.296777 3.265605 3.315559 19 O 4.145324 3.488675 2.497508 3.757220 5.182709 20 O 3.757229 2.497536 3.488725 4.145341 4.585036 21 C 4.468417 3.364609 3.364651 4.468432 5.448911 22 H 5.468687 4.354447 4.354472 5.468695 6.415143 23 H 4.719281 3.538580 3.538661 4.719312 5.717383 6 7 8 9 10 6 H 0.000000 7 C 3.874794 0.000000 8 H 4.900355 1.094075 0.000000 9 H 4.135751 1.093653 1.758379 0.000000 10 C 3.324442 1.554240 2.202994 2.197213 0.000000 11 H 4.244603 2.202993 2.352391 2.930624 1.094074 12 H 3.338837 2.197213 2.930623 2.336619 1.093654 13 H 2.509522 3.498386 4.188719 4.172381 2.194222 14 H 4.298197 2.194223 2.511728 2.499500 3.498386 15 C 3.299696 2.964708 3.353414 3.962291 2.524551 16 H 3.315638 3.971937 4.420210 4.911578 3.477729 17 C 3.853671 2.524566 2.754744 3.473823 2.964723 18 H 4.126909 3.477728 3.737129 4.311438 3.971927 19 O 4.585044 3.497738 3.489162 4.571863 2.945319 20 O 5.182720 2.945417 2.605346 3.943567 3.497842 21 C 5.448936 3.286255 2.864941 4.352350 3.286282 22 H 6.415159 4.352786 3.825399 5.401696 4.352803 23 H 5.717432 2.969830 2.333805 3.936718 2.969889 11 12 13 14 15 11 H 0.000000 12 H 1.758386 0.000000 13 H 2.511720 2.499499 0.000000 14 H 4.188717 4.172379 4.776671 0.000000 15 C 2.754711 3.473811 2.181162 3.490420 0.000000 16 H 3.737090 4.311449 2.479040 4.178592 1.094233 17 C 3.353429 3.962302 3.490423 2.181160 1.554551 18 H 4.420214 4.911553 4.178557 2.479031 2.209012 19 O 2.605213 3.943474 2.805844 4.337227 1.428209 20 O 3.489279 4.571967 4.337278 2.805851 2.366392 21 C 2.864980 4.352382 3.938816 3.938751 2.314502 22 H 3.825420 5.401718 4.816209 4.816166 3.159990 23 H 2.333912 3.936787 4.093860 4.093733 2.933631 16 17 18 19 20 16 H 0.000000 17 C 2.209009 0.000000 18 H 2.368776 1.094232 0.000000 19 O 2.040661 2.366399 3.096641 0.000000 20 O 3.096571 1.428203 2.040648 2.290085 0.000000 21 C 3.097704 2.314493 3.097734 1.412826 1.412821 22 H 3.713008 3.159992 3.713065 2.053074 2.053058 23 H 3.881272 2.933604 3.881269 2.074780 2.074792 21 22 23 21 C 0.000000 22 H 1.097170 0.000000 23 H 1.103074 1.794408 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 -2.019623 0.669704 -0.667183 2 6 0 -0.797568 1.295463 -0.028028 3 6 0 -0.797612 -1.295451 -0.028203 4 6 0 -2.019643 -0.669567 -0.667276 5 1 0 -2.825300 1.274721 -1.072673 6 1 0 -2.825341 -1.274503 -1.072847 7 6 0 -0.698489 0.777028 1.433495 8 1 0 0.211686 1.176057 1.891052 9 1 0 -1.542771 1.168195 2.008172 10 6 0 -0.698517 -0.777212 1.433393 11 1 0 0.211647 -1.176334 1.890888 12 1 0 -1.542816 -1.168424 2.008015 13 1 0 -0.822074 -2.388328 -0.051077 14 1 0 -0.821993 2.388343 -0.050764 15 6 0 0.427334 -0.777237 -0.826212 16 1 0 0.398706 -1.184297 -1.841509 17 6 0 0.427344 0.777314 -0.826136 18 1 0 0.398652 1.184479 -1.841388 19 8 0 1.684786 -1.145043 -0.257604 20 8 0 1.684842 1.145042 -0.257594 21 6 0 2.289460 -0.000015 0.307513 22 1 0 3.358736 -0.000028 0.061687 23 1 0 2.167727 -0.000030 1.403849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121964 1.1815891 1.0826853 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.9820541648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 6.94D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 2\exo\6hrc115_exoofb31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329172976. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.601678775 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.66D+01 3.93D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.51D+01 9.03D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.13D-01 4.75D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 2.70D-04 2.30D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 3.78D-07 8.24D-05. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 3.43D-10 2.65D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.23D-13 6.55D-08. 1 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.31D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15235 -19.15235 -10.27715 -10.23832 -10.23813 Alpha occ. eigenvalues -- -10.19228 -10.19225 -10.18546 -10.18462 -10.18277 Alpha occ. eigenvalues -- -10.18259 -1.08236 -0.99203 -0.86303 -0.75248 Alpha occ. eigenvalues -- -0.74973 -0.74147 -0.64155 -0.61834 -0.59227 Alpha occ. eigenvalues -- -0.58763 -0.52746 -0.50923 -0.49721 -0.48505 Alpha occ. eigenvalues -- -0.44762 -0.43761 -0.43323 -0.40489 -0.40469 Alpha occ. eigenvalues -- -0.39464 -0.38549 -0.37625 -0.35213 -0.33599 Alpha occ. eigenvalues -- -0.32344 -0.30677 -0.29976 -0.26230 -0.26148 Alpha occ. eigenvalues -- -0.23802 Alpha virt. eigenvalues -- 0.01110 0.08126 0.10134 0.10917 0.12973 Alpha virt. eigenvalues -- 0.13588 0.13995 0.14505 0.15454 0.17170 Alpha virt. eigenvalues -- 0.17257 0.17581 0.20127 0.20550 0.20998 Alpha virt. eigenvalues -- 0.21932 0.22306 0.22756 0.23923 0.24599 Alpha virt. eigenvalues -- 0.25432 0.27882 0.31574 0.34381 0.39700 Alpha virt. eigenvalues -- 0.41997 0.48319 0.49676 0.51046 0.53450 Alpha virt. eigenvalues -- 0.54952 0.55038 0.56217 0.59403 0.59478 Alpha virt. eigenvalues -- 0.60466 0.61877 0.63370 0.63600 0.65989 Alpha virt. eigenvalues -- 0.66942 0.67599 0.70483 0.70610 0.76045 Alpha virt. eigenvalues -- 0.77797 0.79642 0.79669 0.81038 0.81875 Alpha virt. eigenvalues -- 0.82724 0.83066 0.83541 0.84272 0.84854 Alpha virt. eigenvalues -- 0.86534 0.88152 0.89963 0.90827 0.91623 Alpha virt. eigenvalues -- 0.92273 0.92600 0.94586 1.01294 1.02099 Alpha virt. eigenvalues -- 1.07890 1.08464 1.09629 1.13830 1.14061 Alpha virt. eigenvalues -- 1.17923 1.20651 1.23635 1.28389 1.29171 Alpha virt. eigenvalues -- 1.34651 1.37277 1.42601 1.42959 1.50381 Alpha virt. eigenvalues -- 1.51874 1.55128 1.56692 1.57225 1.62372 Alpha virt. eigenvalues -- 1.64468 1.67323 1.68783 1.70464 1.71746 Alpha virt. eigenvalues -- 1.73100 1.76986 1.78700 1.79600 1.84601 Alpha virt. eigenvalues -- 1.87185 1.88325 1.88680 1.93939 1.94043 Alpha virt. eigenvalues -- 1.95166 1.95884 1.96117 1.97970 1.98093 Alpha virt. eigenvalues -- 2.00591 2.00656 2.02364 2.03707 2.04411 Alpha virt. eigenvalues -- 2.08579 2.11774 2.12032 2.15573 2.15880 Alpha virt. eigenvalues -- 2.20559 2.24606 2.26403 2.27926 2.29869 Alpha virt. eigenvalues -- 2.31470 2.32705 2.35999 2.36072 2.37792 Alpha virt. eigenvalues -- 2.40036 2.40851 2.45019 2.45725 2.47651 Alpha virt. eigenvalues -- 2.49156 2.49747 2.52988 2.55150 2.56429 Alpha virt. eigenvalues -- 2.56592 2.58293 2.60757 2.60892 2.62753 Alpha virt. eigenvalues -- 2.64459 2.68522 2.70264 2.71902 2.76359 Alpha virt. eigenvalues -- 2.76399 2.77045 2.78397 2.82275 2.83775 Alpha virt. eigenvalues -- 2.83782 2.84609 2.86080 2.90884 2.93564 Alpha virt. eigenvalues -- 2.94185 2.97357 3.00013 3.02907 3.14024 Alpha virt. eigenvalues -- 3.18767 3.25604 3.26996 3.27821 3.35151 Alpha virt. eigenvalues -- 3.36460 3.41423 3.41718 3.43819 3.45487 Alpha virt. eigenvalues -- 3.45976 3.56255 3.67875 4.06219 4.30928 Alpha virt. eigenvalues -- 4.31564 4.39723 4.42144 4.58428 4.63807 Alpha virt. eigenvalues -- 4.69947 4.75831 4.85244 5.20887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934089 0.344784 -0.054268 0.646552 0.377215 -0.046139 2 C 0.344784 5.037881 0.008150 -0.054267 -0.040689 0.005385 3 C -0.054268 0.008150 5.037871 0.344791 0.005385 -0.040689 4 C 0.646552 -0.054267 0.344791 4.934077 -0.046139 0.377215 5 H 0.377215 -0.040689 0.005385 -0.046139 0.626298 -0.007133 6 H -0.046139 0.005385 -0.040689 0.377215 -0.007133 0.626298 7 C -0.028469 0.345229 -0.041338 -0.032380 0.003214 -0.000112 8 H 0.004989 -0.033027 0.001436 0.000977 -0.000193 0.000020 9 H -0.005004 -0.030033 0.001600 0.002062 0.000558 -0.000003 10 C -0.032380 -0.041337 0.345229 -0.028470 -0.000112 0.003214 11 H 0.000977 0.001436 -0.033026 0.004989 0.000020 -0.000193 12 H 0.002062 0.001600 -0.030034 -0.005003 -0.000003 0.000558 13 H 0.007098 -0.000135 0.380738 -0.034958 -0.000136 -0.006555 14 H -0.034957 0.380738 -0.000135 0.007098 -0.006555 -0.000136 15 C -0.017444 -0.049481 0.343505 -0.034646 0.000041 0.002044 16 H 0.001696 0.003113 -0.062440 0.001920 0.000012 0.000387 17 C -0.034646 0.343504 -0.049479 -0.017444 0.002044 0.000041 18 H 0.001921 -0.062443 0.003113 0.001695 0.000387 0.000012 19 O 0.000864 -0.000947 -0.044903 0.002463 0.000003 -0.000053 20 O 0.002463 -0.044900 -0.000946 0.000864 -0.000053 0.000003 21 C -0.000103 0.000868 0.000870 -0.000103 0.000000 0.000000 22 H 0.000015 -0.000404 -0.000404 0.000015 0.000000 0.000000 23 H -0.000114 0.002620 0.002620 -0.000114 0.000000 0.000000 7 8 9 10 11 12 1 C -0.028469 0.004989 -0.005004 -0.032380 0.000977 0.002062 2 C 0.345229 -0.033027 -0.030033 -0.041337 0.001436 0.001600 3 C -0.041338 0.001436 0.001600 0.345229 -0.033026 -0.030034 4 C -0.032380 0.000977 0.002062 -0.028470 0.004989 -0.005003 5 H 0.003214 -0.000193 0.000558 -0.000112 0.000020 -0.000003 6 H -0.000112 0.000020 -0.000003 0.003214 -0.000193 0.000558 7 C 4.975749 0.371780 0.377254 0.359869 -0.032784 -0.030653 8 H 0.371780 0.623378 -0.036260 -0.032785 -0.011461 0.004405 9 H 0.377254 -0.036260 0.627794 -0.030653 0.004405 -0.012163 10 C 0.359869 -0.032785 -0.030653 4.975752 0.371780 0.377254 11 H -0.032784 -0.011461 0.004405 0.371780 0.623370 -0.036259 12 H -0.030653 0.004405 -0.012163 0.377254 -0.036259 0.627794 13 H 0.005253 -0.000144 -0.000152 -0.039748 -0.001534 -0.002838 14 H -0.039748 -0.001534 -0.002838 0.005253 -0.000144 -0.000152 15 C -0.024467 0.002653 0.000252 -0.026454 -0.010730 0.004412 16 H 0.000159 -0.000041 0.000010 0.005979 0.000281 -0.000173 17 C -0.026453 -0.010729 0.004412 -0.024467 0.002653 0.000252 18 H 0.005979 0.000281 -0.000173 0.000159 -0.000041 0.000010 19 O 0.000932 -0.000396 -0.000018 -0.002393 0.009788 0.000157 20 O -0.002391 0.009785 0.000157 0.000931 -0.000396 -0.000018 21 C 0.000739 -0.000847 0.000001 0.000738 -0.000848 0.000001 22 H 0.000132 0.000120 -0.000002 0.000132 0.000120 -0.000002 23 H -0.001229 -0.000430 0.000022 -0.001229 -0.000430 0.000022 13 14 15 16 17 18 1 C 0.007098 -0.034957 -0.017444 0.001696 -0.034646 0.001921 2 C -0.000135 0.380738 -0.049481 0.003113 0.343504 -0.062443 3 C 0.380738 -0.000135 0.343505 -0.062440 -0.049479 0.003113 4 C -0.034958 0.007098 -0.034646 0.001920 -0.017444 0.001695 5 H -0.000136 -0.006555 0.000041 0.000012 0.002044 0.000387 6 H -0.006555 -0.000136 0.002044 0.000387 0.000041 0.000012 7 C 0.005253 -0.039748 -0.024467 0.000159 -0.026453 0.005979 8 H -0.000144 -0.001534 0.002653 -0.000041 -0.010729 0.000281 9 H -0.000152 -0.002838 0.000252 0.000010 0.004412 -0.000173 10 C -0.039748 0.005253 -0.026454 0.005979 -0.024467 0.000159 11 H -0.001534 -0.000144 -0.010730 0.000281 0.002653 -0.000041 12 H -0.002838 -0.000152 0.004412 -0.000173 0.000252 0.000010 13 H 0.643190 -0.000001 -0.036863 -0.005636 0.005671 -0.000175 14 H -0.000001 0.643191 0.005671 -0.000175 -0.036864 -0.005636 15 C -0.036863 0.005671 4.852209 0.385630 0.328108 -0.036629 16 H -0.005636 -0.000175 0.385630 0.647011 -0.036631 -0.007006 17 C 0.005671 -0.036864 0.328108 -0.036631 4.852200 0.385631 18 H -0.000175 -0.005636 -0.036629 -0.007006 0.385631 0.647009 19 O 0.000744 -0.000078 0.219707 -0.041433 -0.030761 0.002677 20 O -0.000078 0.000744 -0.030763 0.002677 0.219710 -0.041434 21 C -0.000338 -0.000339 -0.055851 0.005451 -0.055850 0.005451 22 H -0.000002 -0.000002 0.002673 0.000233 0.002674 0.000232 23 H 0.000081 0.000081 0.001902 -0.000610 0.001900 -0.000610 19 20 21 22 23 1 C 0.000864 0.002463 -0.000103 0.000015 -0.000114 2 C -0.000947 -0.044900 0.000868 -0.000404 0.002620 3 C -0.044903 -0.000946 0.000870 -0.000404 0.002620 4 C 0.002463 0.000864 -0.000103 0.000015 -0.000114 5 H 0.000003 -0.000053 0.000000 0.000000 0.000000 6 H -0.000053 0.000003 0.000000 0.000000 0.000000 7 C 0.000932 -0.002391 0.000739 0.000132 -0.001229 8 H -0.000396 0.009785 -0.000847 0.000120 -0.000430 9 H -0.000018 0.000157 0.000001 -0.000002 0.000022 10 C -0.002393 0.000931 0.000738 0.000132 -0.001229 11 H 0.009788 -0.000396 -0.000848 0.000120 -0.000430 12 H 0.000157 -0.000018 0.000001 -0.000002 0.000022 13 H 0.000744 -0.000078 -0.000338 -0.000002 0.000081 14 H -0.000078 0.000744 -0.000339 -0.000002 0.000081 15 C 0.219707 -0.030763 -0.055851 0.002673 0.001902 16 H -0.041433 0.002677 0.005451 0.000233 -0.000610 17 C -0.030761 0.219710 -0.055850 0.002674 0.001900 18 H 0.002677 -0.041434 0.005451 0.000232 -0.000610 19 O 8.277276 -0.048702 0.263812 -0.033091 -0.053245 20 O -0.048702 8.277262 0.263817 -0.033093 -0.053242 21 C 0.263812 0.263817 4.518282 0.382779 0.362891 22 H -0.033091 -0.033093 0.382779 0.651657 -0.075063 23 H -0.053245 -0.053242 0.362891 -0.075063 0.735540 Mulliken charges: 1 1 C -0.071197 2 C -0.117645 3 C -0.117644 4 C -0.071194 5 H 0.085836 6 H 0.085836 7 C -0.186264 8 H 0.108021 9 H 0.098772 10 C -0.186262 11 H 0.108025 12 H 0.098771 13 H 0.086517 14 H 0.086517 15 C 0.174519 16 H 0.099588 17 C 0.174522 18 H 0.099589 19 O -0.522403 20 O -0.522399 21 C 0.308576 22 H 0.101281 23 H 0.078636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014639 2 C -0.031128 3 C -0.031127 4 C 0.014642 7 C 0.020529 10 C 0.020535 15 C 0.274108 17 C 0.274111 19 O -0.522403 20 O -0.522399 21 C 0.488492 APT charges: 1 1 C -0.030746 2 C 0.043349 3 C 0.043355 4 C -0.030742 5 H 0.008609 6 H 0.008609 7 C 0.069569 8 H -0.021480 9 H -0.038010 10 C 0.069567 11 H -0.021474 12 H -0.038009 13 H -0.043821 14 H -0.043820 15 C 0.436598 16 H -0.063942 17 C 0.436608 18 H -0.063936 19 O -0.688715 20 O -0.688717 21 C 0.833512 22 H -0.073590 23 H -0.102774 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022137 2 C -0.000471 3 C -0.000466 4 C -0.022133 7 C 0.010078 10 C 0.010084 15 C 0.372656 17 C 0.372673 19 O -0.688715 20 O -0.688717 21 C 0.657148 Electronic spatial extent (au): = 1323.2631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3803 Y= 0.0000 Z= 0.1184 Tot= 1.3854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4847 YY= -66.7117 ZZ= -63.4768 XY= -0.0001 XZ= 2.2473 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4064 YY= -1.8206 ZZ= 1.4143 XY= -0.0001 XZ= 2.2473 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2409 YYY= 0.0006 ZZZ= -2.8202 XYY= -8.7298 XXY= -0.0005 XXZ= 1.6821 XZZ= 5.9478 YZZ= -0.0002 YYZ= -2.1604 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6912 YYYY= -446.5308 ZZZZ= -383.1671 XXXY= -0.0019 XXXZ= 18.3793 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= -7.8687 ZZZY= 0.0007 XXYY= -234.4309 XXZZ= -209.8670 YYZZ= -135.9464 XXYZ= 0.0002 YYXZ= 4.0394 ZZXY= 0.0005 N-N= 6.769820541648D+02 E-N=-2.519209667008D+03 KE= 4.960456631409D+02 Exact polarizability: 97.053 0.000 88.182 6.496 0.001 79.779 Approx polarizability: 133.163 0.000 144.611 10.760 0.002 115.936 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 --- -9.3465 -3.1540 -0.0002 0.0009 0.0011 6.2018 Low frequencies --- 109.3023 159.5361 236.2581 Diagonal vibrational polarizability: 12.1442179 3.4484691 9.8375698 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 -- 109.3005 159.5344 236.2574 Red. masses -- 5.2840 2.3073 4.1824 Frc consts -- 0.0372 0.0346 0.1375 IR Inten -- 0.0513 7.9340 4.6151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.06 2 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.06 5 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 6 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 7 6 -0.07 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 8 1 -0.12 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 9 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 10 6 0.07 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 11 1 0.12 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 12 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 13 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 14 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 15 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 16 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 17 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 18 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 19 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 20 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 23 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 4 5 6 A A A Frequencies -- 249.2391 349.7546 366.8531 Red. masses -- 1.8082 2.4568 4.4995 Frc consts -- 0.0662 0.1771 0.3568 IR Inten -- 0.0795 1.2762 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 2 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 3 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 4 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 5 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 6 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 7 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 8 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 9 1 0.40 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 10 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 11 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 12 1 -0.40 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 13 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 14 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 15 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 16 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 17 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 18 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 19 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 20 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 21 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 23 1 0.00 -0.03 0.00 0.06 0.00 0.01 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 396.9367 488.8837 583.6949 Red. masses -- 4.5360 4.1438 4.1043 Frc consts -- 0.4211 0.5835 0.8239 IR Inten -- 0.4172 1.9159 0.3555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.21 0.20 0.00 0.08 0.09 -0.13 0.18 2 6 -0.10 0.04 0.10 0.17 0.02 0.00 0.19 -0.09 0.01 3 6 0.10 0.04 -0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.01 4 6 0.14 0.02 -0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 5 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 0.13 0.04 0.35 6 1 0.26 -0.01 -0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 7 6 -0.03 0.16 0.09 -0.04 0.00 0.01 0.03 0.09 0.03 8 1 -0.01 0.17 0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 9 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 10 6 0.03 0.16 -0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 11 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 12 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 13 1 0.02 0.04 0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 14 1 -0.02 0.04 -0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 15 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.01 16 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.01 17 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 0.09 -0.03 -0.01 18 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 0.10 -0.04 -0.01 19 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 20 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 0.06 0.10 0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 22 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 620.5171 638.2675 717.2802 Red. masses -- 3.7086 5.9078 1.5306 Frc consts -- 0.8413 1.4180 0.4640 IR Inten -- 0.3727 3.9847 36.0057 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 -0.14 0.14 0.01 0.07 -0.04 0.00 0.12 2 6 0.02 -0.03 0.13 -0.03 0.29 -0.01 -0.02 0.03 0.02 3 6 -0.02 -0.03 -0.13 -0.03 -0.29 -0.01 -0.02 -0.03 0.02 4 6 -0.16 -0.06 0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 5 1 0.31 0.02 -0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.59 6 1 -0.31 0.02 0.33 -0.03 0.19 0.13 0.30 0.02 -0.59 7 6 0.01 0.11 0.14 -0.01 0.05 -0.22 0.00 0.01 -0.05 8 1 0.07 0.04 0.08 0.04 -0.09 -0.21 -0.06 0.01 0.05 9 1 0.07 0.09 0.24 0.07 -0.07 -0.03 -0.06 -0.06 -0.09 10 6 -0.01 0.11 -0.14 -0.01 -0.05 -0.22 0.00 -0.01 -0.05 11 1 -0.07 0.04 -0.08 0.04 0.09 -0.21 -0.06 -0.01 0.05 12 1 -0.07 0.09 -0.24 0.07 0.07 -0.03 -0.06 0.06 -0.09 13 1 -0.02 -0.03 0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 14 1 0.02 -0.03 -0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 15 6 0.05 -0.05 -0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 16 1 0.20 0.07 -0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 17 6 -0.05 -0.05 0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 18 1 -0.20 0.07 0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 19 8 0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.01 0.01 20 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 21 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 22 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 23 1 0.00 0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 13 14 15 A A A Frequencies -- 743.1594 792.4285 795.7014 Red. masses -- 9.8427 5.0962 3.8456 Frc consts -- 3.2028 1.8855 1.4346 IR Inten -- 0.2120 5.0709 0.0525 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 2 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 3 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 4 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 5 1 0.02 0.01 0.04 0.15 -0.03 0.05 -0.16 -0.15 0.11 6 1 0.02 -0.01 0.04 -0.15 -0.03 -0.05 -0.16 0.15 0.11 7 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.15 8 1 -0.01 -0.02 -0.01 -0.06 -0.07 0.31 0.07 -0.03 0.05 9 1 -0.02 0.00 -0.07 -0.10 -0.06 -0.19 0.08 0.14 0.28 10 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.15 11 1 -0.01 0.02 -0.01 0.06 -0.07 -0.31 0.07 0.03 0.05 12 1 -0.02 0.00 -0.07 0.09 -0.05 0.18 0.08 -0.14 0.28 13 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.19 -0.20 -0.04 14 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.19 0.20 -0.04 15 6 -0.12 0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 16 1 -0.03 0.05 0.05 -0.01 0.15 0.18 0.17 -0.25 -0.13 17 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 18 1 -0.03 -0.05 0.05 0.00 0.15 -0.18 0.17 0.25 -0.13 19 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.02 20 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.02 21 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.04 0.00 0.04 22 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 0.45 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 16 17 18 A A A Frequencies -- 828.4264 833.3680 867.3798 Red. masses -- 1.5170 2.6220 2.2066 Frc consts -- 0.6134 1.0729 0.9781 IR Inten -- 7.9667 4.6182 6.9283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 2 6 0.01 0.05 -0.02 0.00 0.11 -0.03 0.04 0.03 -0.10 3 6 0.01 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.03 -0.10 4 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 5 1 -0.08 0.01 -0.01 -0.14 -0.20 -0.13 0.07 -0.01 -0.20 6 1 -0.08 -0.01 -0.01 0.14 -0.20 0.13 0.07 0.01 -0.20 7 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 8 1 -0.19 0.34 0.34 0.02 -0.16 0.32 0.10 -0.02 -0.04 9 1 -0.23 -0.29 -0.22 -0.01 -0.16 0.24 0.09 0.31 0.14 10 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 11 1 -0.19 -0.34 0.34 -0.02 -0.16 -0.32 0.10 0.02 -0.04 12 1 -0.23 0.29 -0.22 0.01 -0.16 -0.24 0.09 -0.31 0.14 13 1 -0.01 -0.05 -0.07 -0.03 0.11 0.14 0.19 -0.02 -0.38 14 1 -0.01 0.05 -0.07 0.03 0.11 -0.14 0.19 0.02 -0.38 15 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 16 1 0.01 0.08 0.00 -0.15 -0.24 0.16 0.01 0.29 -0.02 17 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 18 1 0.01 -0.08 0.00 0.15 -0.24 -0.16 0.01 -0.29 -0.02 19 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 20 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 22 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 23 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 19 20 21 A A A Frequencies -- 949.9446 959.9500 966.0039 Red. masses -- 2.3504 2.4327 1.3985 Frc consts -- 1.2496 1.3208 0.7689 IR Inten -- 15.0848 0.2148 1.2002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.07 0.14 -0.04 0.06 0.09 0.00 -0.07 2 6 0.09 0.04 -0.02 -0.13 -0.11 -0.05 -0.02 0.02 -0.02 3 6 -0.09 0.04 0.02 -0.13 0.11 -0.05 0.02 0.02 0.02 4 6 0.08 -0.02 0.07 0.14 0.04 0.06 -0.09 0.00 0.07 5 1 -0.32 -0.23 0.10 0.14 -0.05 0.10 -0.20 0.07 0.61 6 1 0.32 -0.23 -0.10 0.14 0.05 0.10 0.20 0.07 -0.61 7 6 0.06 -0.01 -0.03 0.01 0.08 0.01 -0.04 -0.01 0.01 8 1 -0.03 -0.06 0.20 -0.06 0.36 -0.11 0.03 -0.02 -0.12 9 1 -0.05 0.01 -0.19 -0.08 -0.07 -0.04 0.05 -0.02 0.16 10 6 -0.06 -0.01 0.03 0.01 -0.08 0.01 0.04 -0.01 -0.01 11 1 0.03 -0.06 -0.20 -0.06 -0.36 -0.11 -0.03 -0.02 0.12 12 1 0.05 0.01 0.19 -0.08 0.07 -0.04 -0.05 -0.02 -0.16 13 1 -0.26 0.05 0.02 -0.41 0.12 -0.24 0.09 0.01 0.06 14 1 0.26 0.05 -0.02 -0.41 -0.12 -0.24 -0.09 0.01 -0.06 15 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 -0.03 -0.01 0.00 16 1 -0.07 0.19 -0.20 -0.02 -0.02 0.01 -0.06 -0.03 0.01 17 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 0.03 -0.01 0.00 18 1 0.07 0.19 0.20 -0.02 0.02 0.01 0.06 -0.03 -0.01 19 8 -0.01 -0.07 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 20 8 0.01 -0.07 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 21 6 0.00 0.16 0.00 0.04 0.00 0.03 0.00 0.03 0.00 22 1 0.00 0.27 0.00 0.04 0.00 0.02 0.00 0.05 0.00 23 1 0.00 0.07 0.00 0.02 0.00 0.02 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 985.3064 997.7259 1022.9867 Red. masses -- 2.5965 4.8947 4.5246 Frc consts -- 1.4852 2.8708 2.7898 IR Inten -- 35.9983 16.1591 10.7743 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.12 -0.02 -0.01 0.02 0.09 -0.09 0.05 2 6 -0.04 0.08 -0.04 -0.03 -0.01 -0.01 0.04 0.25 -0.01 3 6 0.04 0.08 0.04 -0.03 0.01 -0.01 -0.04 0.25 0.01 4 6 -0.04 -0.02 -0.12 -0.02 0.01 0.02 -0.09 -0.09 -0.05 5 1 0.31 0.10 -0.24 0.04 0.04 -0.02 0.07 -0.13 0.05 6 1 -0.31 0.10 0.24 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 7 6 -0.06 -0.03 -0.02 0.00 0.01 0.00 -0.01 -0.07 -0.12 8 1 0.03 -0.06 -0.19 -0.01 0.06 -0.01 -0.02 -0.14 -0.04 9 1 0.08 -0.06 0.20 0.00 -0.06 0.04 0.01 -0.10 -0.08 10 6 0.06 -0.03 0.02 0.00 -0.01 0.00 0.01 -0.07 0.12 11 1 -0.03 -0.06 0.19 -0.01 -0.06 -0.01 0.02 -0.14 0.04 12 1 -0.08 -0.06 -0.20 0.00 0.06 0.04 -0.01 -0.10 0.08 13 1 0.19 0.07 0.11 -0.29 0.01 0.03 -0.11 0.25 0.14 14 1 -0.19 0.07 -0.11 -0.29 -0.01 0.03 0.11 0.25 -0.14 15 6 -0.09 -0.04 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 16 1 -0.26 0.00 -0.06 0.34 -0.06 0.10 0.30 -0.20 -0.07 17 6 0.09 -0.04 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 18 1 0.26 0.00 0.06 0.34 0.06 0.10 -0.30 -0.20 0.07 19 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 20 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 21 6 0.00 0.20 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 0.29 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 23 1 0.00 0.12 0.00 -0.21 0.00 -0.20 0.00 -0.12 0.00 25 26 27 A A A Frequencies -- 1025.7120 1048.5829 1062.9728 Red. masses -- 2.4574 2.1290 3.0578 Frc consts -- 1.5233 1.3792 2.0356 IR Inten -- 8.1079 0.9665 10.5799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 0.00 0.04 0.03 0.04 0.02 -0.02 2 6 0.08 -0.05 0.07 -0.01 -0.05 -0.16 -0.10 0.00 0.02 3 6 0.08 0.05 0.07 0.01 -0.05 0.16 0.10 0.00 -0.02 4 6 -0.04 -0.01 -0.03 0.00 0.04 -0.03 -0.04 0.02 0.02 5 1 0.05 0.19 0.06 0.11 0.19 0.04 0.09 0.17 0.11 6 1 0.05 -0.19 0.06 -0.11 0.19 -0.04 -0.09 0.17 -0.11 7 6 -0.01 0.18 -0.06 0.02 -0.02 0.07 0.12 0.00 -0.01 8 1 0.03 0.16 -0.10 0.02 -0.11 0.14 -0.07 0.09 0.29 9 1 0.01 0.36 -0.15 -0.01 -0.12 0.09 -0.12 -0.06 -0.33 10 6 -0.01 -0.18 -0.06 -0.02 -0.02 -0.07 -0.12 0.00 0.01 11 1 0.03 -0.16 -0.10 -0.02 -0.11 -0.14 0.07 0.09 -0.29 12 1 0.01 -0.36 -0.15 0.01 -0.12 -0.09 0.12 -0.06 0.33 13 1 0.05 0.04 0.00 0.02 -0.06 0.54 0.36 0.00 -0.01 14 1 0.05 -0.04 0.00 -0.02 -0.06 -0.54 -0.36 0.00 0.01 15 6 -0.05 -0.10 0.01 0.07 0.05 -0.07 0.16 -0.05 0.06 16 1 -0.12 -0.41 0.13 0.09 0.17 -0.12 -0.02 -0.06 0.06 17 6 -0.05 0.10 0.01 -0.07 0.05 0.07 -0.16 -0.05 -0.06 18 1 -0.12 0.41 0.13 -0.09 0.17 0.12 0.02 -0.06 -0.06 19 8 0.02 0.02 0.01 0.00 0.01 0.02 -0.11 -0.04 -0.06 20 8 0.02 -0.02 0.01 0.00 0.01 -0.02 0.11 -0.04 0.06 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.15 0.00 22 1 -0.02 0.00 -0.04 0.00 0.01 0.00 0.00 -0.07 0.00 23 1 0.04 0.00 0.01 0.00 -0.07 0.00 0.00 -0.11 0.00 28 29 30 A A A Frequencies -- 1088.8249 1113.3114 1133.8407 Red. masses -- 2.7615 2.8934 2.0081 Frc consts -- 1.9289 2.1129 1.5211 IR Inten -- 24.2437 13.1168 117.3367 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 -0.01 0.01 2 6 -0.06 0.03 0.16 0.09 -0.01 0.00 -0.02 -0.01 -0.01 3 6 -0.06 -0.03 0.16 -0.09 -0.01 0.00 -0.02 0.01 -0.01 4 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 0.01 0.01 5 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 -0.13 -0.27 -0.08 6 1 -0.18 0.17 0.05 0.03 -0.08 0.01 -0.13 0.27 -0.08 7 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 0.01 8 1 -0.04 0.34 -0.22 0.06 -0.09 -0.26 -0.01 0.06 -0.06 9 1 -0.02 -0.11 0.08 0.10 0.12 0.26 -0.02 -0.15 0.07 10 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 0.01 11 1 -0.04 -0.34 -0.22 -0.06 -0.09 0.26 -0.01 -0.06 -0.06 12 1 -0.02 0.11 0.08 -0.10 0.12 -0.26 -0.02 0.15 0.07 13 1 0.26 -0.04 0.25 -0.40 0.00 0.04 0.29 0.01 -0.16 14 1 0.26 0.04 0.25 0.40 0.00 -0.04 0.29 -0.01 -0.16 15 6 0.11 0.13 -0.06 0.16 0.04 0.13 -0.07 0.04 -0.02 16 1 0.00 0.18 -0.08 0.13 0.23 0.05 -0.03 -0.28 0.12 17 6 0.11 -0.13 -0.06 -0.16 0.04 -0.13 -0.07 -0.04 -0.02 18 1 0.00 -0.18 -0.08 -0.13 0.23 -0.05 -0.03 0.28 0.12 19 8 -0.04 -0.01 0.00 -0.07 -0.04 -0.05 0.08 0.03 0.08 20 8 -0.04 0.01 0.00 0.07 -0.04 0.05 0.08 -0.03 0.08 21 6 0.02 0.00 -0.01 0.00 0.10 0.00 -0.06 0.00 -0.18 22 1 0.03 0.00 0.07 0.00 -0.05 0.00 0.05 0.00 0.23 23 1 -0.10 0.00 -0.03 0.00 -0.12 0.00 -0.39 0.00 -0.20 31 32 33 A A A Frequencies -- 1149.9392 1163.0646 1186.3637 Red. masses -- 1.3230 1.0847 2.0943 Frc consts -- 1.0308 0.8645 1.7367 IR Inten -- 29.3532 8.2492 119.2986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 2 6 -0.01 0.02 0.03 0.01 -0.02 -0.02 -0.02 0.01 0.02 3 6 -0.01 -0.02 0.03 0.01 0.02 -0.02 -0.02 -0.01 0.02 4 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 5 1 0.21 0.40 0.14 -0.17 -0.32 -0.09 0.06 0.11 0.05 6 1 0.21 -0.40 0.14 -0.17 0.32 -0.09 0.06 -0.11 0.05 7 6 0.00 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 8 1 0.01 -0.11 0.08 0.01 0.02 0.01 0.00 0.04 -0.04 9 1 0.00 0.07 -0.05 -0.02 0.33 -0.25 -0.01 0.04 -0.04 10 6 0.00 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 11 1 0.01 0.11 0.08 0.01 -0.02 0.01 0.00 -0.04 -0.04 12 1 0.00 -0.07 -0.05 -0.02 -0.33 -0.25 -0.01 -0.04 -0.04 13 1 -0.24 -0.02 0.03 -0.13 0.02 0.31 0.01 -0.01 0.09 14 1 -0.24 0.02 0.03 -0.13 -0.02 0.31 0.01 0.01 0.09 15 6 -0.02 0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 -0.04 16 1 0.04 0.23 -0.11 0.06 0.21 -0.09 0.07 0.18 -0.09 17 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 -0.04 18 1 0.04 -0.23 -0.11 0.06 -0.21 -0.09 0.07 -0.18 -0.09 19 8 0.02 0.02 0.05 0.01 0.01 0.01 0.11 0.00 0.02 20 8 0.02 -0.02 0.05 0.01 -0.01 0.01 0.11 0.00 0.02 21 6 0.02 0.00 -0.10 0.01 0.00 -0.03 -0.21 0.00 0.03 22 1 0.12 0.00 0.29 0.04 0.00 0.09 -0.36 0.00 -0.61 23 1 -0.31 0.00 -0.13 -0.09 0.00 -0.04 0.48 0.00 0.12 34 35 36 A A A Frequencies -- 1201.8489 1212.7626 1260.5019 Red. masses -- 1.2953 1.0615 1.1807 Frc consts -- 1.1023 0.9199 1.1053 IR Inten -- 3.5715 0.0208 0.2148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 2 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 3 6 0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 4 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 0.01 0.01 5 1 0.14 0.22 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 6 1 0.14 -0.22 0.02 0.00 0.00 0.00 0.02 0.02 0.01 7 6 -0.02 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.00 8 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 0.04 -0.40 0.14 9 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 0.04 0.40 -0.10 10 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.00 11 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 -0.04 -0.40 -0.14 12 1 -0.01 0.02 0.05 0.01 0.01 0.01 -0.04 0.40 0.10 13 1 0.20 -0.03 0.31 0.00 0.00 -0.04 0.34 -0.01 -0.06 14 1 0.20 0.03 0.31 0.00 0.00 0.04 -0.34 -0.01 0.06 15 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 16 1 0.06 0.05 -0.02 -0.01 -0.07 0.03 0.05 -0.14 0.03 17 6 -0.02 0.04 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 18 1 0.06 -0.05 -0.02 0.01 -0.07 -0.03 -0.05 -0.14 -0.03 19 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 0.04 0.00 0.05 0.00 0.70 0.00 0.00 -0.04 0.00 23 1 -0.06 0.00 -0.02 0.00 -0.70 0.00 0.00 0.02 0.00 37 38 39 A A A Frequencies -- 1281.8620 1296.4198 1317.7373 Red. masses -- 1.4951 1.6536 1.2655 Frc consts -- 1.4474 1.6375 1.2947 IR Inten -- 3.3718 0.5879 0.2978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 2 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 3 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 4 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 5 1 -0.08 -0.15 -0.07 -0.05 -0.04 -0.02 -0.11 -0.13 -0.05 6 1 -0.08 0.15 -0.07 0.05 -0.04 0.02 0.11 -0.13 0.05 7 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 8 1 0.00 0.10 -0.15 -0.02 -0.27 0.17 -0.01 0.22 -0.15 9 1 0.03 -0.30 0.31 0.03 -0.10 0.05 0.00 -0.21 0.11 10 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 11 1 0.00 -0.10 -0.15 0.02 -0.27 -0.17 0.01 0.22 0.15 12 1 0.03 0.30 0.31 -0.03 -0.10 -0.05 0.00 -0.21 -0.11 13 1 -0.27 0.03 -0.08 0.04 -0.02 0.52 0.33 -0.02 0.13 14 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.52 -0.33 -0.02 -0.13 15 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 16 1 -0.20 0.29 -0.16 0.11 0.24 -0.05 0.34 -0.26 0.09 17 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 18 1 -0.20 -0.29 -0.16 -0.11 0.24 0.05 -0.34 -0.26 -0.09 19 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 20 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 40 41 42 A A A Frequencies -- 1329.5073 1338.0718 1364.3384 Red. masses -- 1.3075 1.3151 1.6684 Frc consts -- 1.3617 1.3873 1.8297 IR Inten -- 0.7091 0.0056 0.3356 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 2 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.08 0.06 0.01 3 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.08 -0.06 0.01 4 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 5 1 -0.13 -0.22 -0.07 0.06 0.14 0.04 -0.03 -0.02 -0.03 6 1 0.13 -0.22 0.07 -0.06 0.14 -0.04 -0.03 0.02 -0.03 7 6 0.00 -0.02 0.03 0.00 0.07 -0.05 -0.01 -0.06 0.02 8 1 0.01 0.16 -0.13 0.00 -0.18 0.17 -0.01 0.20 -0.21 9 1 -0.02 0.05 -0.05 0.03 -0.36 0.29 0.00 0.11 -0.09 10 6 0.00 -0.02 -0.03 0.00 0.07 0.05 -0.01 0.06 0.02 11 1 -0.01 0.16 0.13 0.00 -0.18 -0.17 -0.01 -0.20 -0.21 12 1 0.02 0.05 0.05 -0.03 -0.36 -0.29 0.00 -0.11 -0.09 13 1 0.34 0.00 -0.03 0.13 0.00 -0.36 -0.46 -0.05 -0.04 14 1 -0.34 0.00 0.03 -0.13 0.00 0.36 -0.46 0.05 -0.04 15 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.01 0.12 0.00 16 1 -0.12 0.43 -0.17 0.07 0.14 -0.07 -0.01 -0.33 0.19 17 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.01 -0.12 0.00 18 1 0.12 0.43 0.17 -0.07 0.14 0.07 -0.01 0.33 0.19 19 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 20 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.12 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 23 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1369.8164 1386.2744 1386.8760 Red. masses -- 1.2566 1.4686 1.3196 Frc consts -- 1.3892 1.6628 1.4955 IR Inten -- 7.8224 0.1555 1.1445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.07 0.02 0.03 -0.01 -0.01 -0.01 2 6 0.03 -0.02 -0.02 -0.07 0.00 -0.06 0.01 0.00 0.09 3 6 0.03 0.02 -0.02 0.07 0.00 0.06 0.01 0.00 0.08 4 6 0.00 0.01 0.00 -0.07 0.02 -0.03 -0.01 0.01 -0.01 5 1 -0.01 -0.03 0.00 -0.08 -0.22 -0.04 -0.02 -0.02 0.00 6 1 -0.01 0.03 0.00 0.08 -0.22 0.04 -0.02 0.02 0.00 7 6 -0.01 0.06 -0.02 0.01 0.00 0.02 0.00 -0.06 0.01 8 1 0.01 -0.11 0.08 0.01 -0.08 0.09 0.01 0.14 -0.19 9 1 0.02 -0.19 0.20 -0.02 0.10 -0.08 -0.03 0.10 -0.15 10 6 -0.01 -0.06 -0.02 -0.01 0.00 -0.02 0.00 0.06 0.01 11 1 0.01 0.11 0.08 -0.01 -0.09 -0.09 0.01 -0.14 -0.19 12 1 0.02 0.19 0.20 0.02 0.10 0.08 -0.03 -0.11 -0.15 13 1 -0.08 0.03 0.22 -0.12 0.01 -0.18 0.08 0.01 -0.43 14 1 -0.08 -0.03 0.22 0.12 0.01 0.18 0.08 -0.01 -0.43 15 6 -0.06 0.03 0.01 -0.06 -0.02 0.02 -0.03 -0.05 0.00 16 1 0.57 -0.10 0.06 0.54 0.15 -0.05 0.42 0.14 -0.09 17 6 -0.06 -0.03 0.01 0.06 -0.02 -0.02 -0.03 0.05 0.00 18 1 0.57 0.10 0.06 -0.53 0.14 0.05 0.43 -0.14 -0.09 19 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 20 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.00 -0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.02 0.00 0.02 0.00 0.21 0.00 0.02 0.00 0.04 23 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1402.2006 1448.9921 1506.0269 Red. masses -- 1.5328 1.2765 1.0743 Frc consts -- 1.7756 1.5791 1.4356 IR Inten -- 0.7687 8.2001 1.1081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.02 0.05 0.01 0.02 0.00 0.01 0.00 0.00 -0.01 3 6 -0.02 0.05 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 4 6 0.09 -0.06 0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.21 0.45 0.11 0.01 0.02 0.00 -0.01 -0.02 0.00 6 1 -0.21 0.45 -0.11 -0.01 0.02 0.00 0.01 -0.02 0.00 7 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 8 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 9 1 0.00 0.15 -0.10 0.00 -0.01 0.01 0.32 0.24 0.28 10 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 11 1 0.01 0.16 0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 12 1 0.00 0.15 0.10 0.00 -0.01 -0.01 -0.32 0.24 -0.28 13 1 0.06 0.05 0.02 0.05 0.00 -0.01 0.00 -0.01 -0.01 14 1 -0.06 0.05 -0.02 -0.05 0.00 0.01 0.00 -0.01 0.01 15 6 -0.05 -0.03 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 16 1 0.31 0.18 -0.07 -0.18 0.08 -0.02 -0.01 0.00 0.00 17 6 0.05 -0.03 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 -0.31 0.18 0.07 0.18 0.08 0.02 0.01 0.00 0.00 19 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.00 0.62 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1524.1856 1575.1360 1685.8498 Red. masses -- 1.0983 1.0936 5.7921 Frc consts -- 1.5033 1.5986 9.6989 IR Inten -- 6.5313 4.2156 1.1148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 7 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 0.01 -0.01 8 1 0.29 -0.26 -0.31 0.05 -0.05 -0.04 -0.03 0.01 0.06 9 1 -0.32 -0.24 -0.27 -0.05 -0.03 -0.04 0.04 0.00 0.05 10 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 11 1 0.29 0.26 -0.31 0.05 0.05 -0.04 -0.03 -0.01 0.06 12 1 -0.32 0.24 -0.27 -0.05 0.03 -0.04 0.04 0.00 0.05 13 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 14 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 15 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 16 1 -0.03 0.00 0.01 0.01 0.00 -0.01 0.04 0.03 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 18 1 -0.03 0.00 0.01 0.01 0.00 -0.01 0.04 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.02 0.00 0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 23 1 0.11 0.00 0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2968.1927 3054.1816 3062.8963 Red. masses -- 1.0693 1.0963 1.0615 Frc consts -- 5.5506 6.0253 5.8670 IR Inten -- 102.9563 88.7469 18.3065 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 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.40 0.16 0.19 9 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.39 0.17 0.25 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 11 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.40 0.16 -0.19 12 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.39 0.17 -0.25 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 1 0.00 -0.01 -0.01 0.00 -0.03 -0.08 0.00 0.05 0.12 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.00 0.01 -0.01 0.00 0.03 -0.08 0.00 0.05 -0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.08 0.00 -0.04 0.00 0.00 0.00 22 1 -0.19 0.00 0.07 -0.94 0.00 0.23 0.00 0.00 0.00 23 1 0.14 0.00 -0.97 -0.01 0.00 0.18 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3066.5610 3072.3877 3080.2361 Red. masses -- 1.0866 1.0623 1.0873 Frc consts -- 6.0202 5.9080 6.0778 IR Inten -- 1.7261 32.7709 74.2430 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 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.00 0.01 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 8 1 -0.09 -0.03 -0.04 0.40 0.16 0.19 0.06 0.02 0.03 9 1 0.09 -0.04 -0.06 -0.38 0.16 0.24 -0.07 0.03 0.05 10 6 0.00 0.01 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 11 1 0.09 -0.03 0.04 0.40 -0.16 0.19 0.06 -0.02 0.03 12 1 -0.09 -0.04 0.06 -0.38 -0.16 0.24 -0.07 -0.03 0.05 13 1 0.00 -0.09 0.00 0.00 0.19 0.00 0.00 -0.21 -0.01 14 1 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 0.21 -0.01 15 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 16 1 0.01 0.25 0.63 0.00 -0.02 -0.05 0.01 0.25 0.61 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 -0.01 0.25 -0.63 0.00 0.02 -0.05 0.01 -0.25 0.61 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.03 0.00 -0.01 -0.11 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4542 3097.1581 3099.4777 Red. masses -- 1.0862 1.0877 1.1067 Frc consts -- 6.1243 6.1471 6.2643 IR Inten -- 74.8101 1.7258 0.1859 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 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.03 0.02 -0.03 0.03 -0.01 0.00 0.00 0.00 6 1 -0.04 -0.03 -0.02 -0.03 -0.03 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.01 0.01 -0.07 0.00 0.00 8 1 0.07 0.03 0.04 -0.10 -0.04 -0.05 0.42 0.18 0.21 9 1 -0.04 0.02 0.03 0.09 -0.04 -0.06 0.38 -0.17 -0.26 10 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.07 0.00 0.00 11 1 -0.07 0.03 -0.04 -0.10 0.04 -0.05 -0.42 0.18 -0.21 12 1 0.04 0.02 -0.03 0.09 0.04 -0.06 -0.38 -0.17 0.26 13 1 0.02 0.69 0.01 0.02 0.64 0.01 0.00 -0.02 0.00 14 1 -0.02 0.69 -0.01 0.02 -0.64 0.01 0.00 -0.02 0.00 15 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 16 1 0.00 0.04 0.10 0.00 0.09 0.21 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 18 1 0.00 0.04 -0.10 0.00 -0.09 0.21 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.03 0.00 0.01 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 -- 3118.1147 3181.3017 3203.8328 Red. masses -- 1.1059 1.0857 1.1022 Frc consts -- 6.3348 6.4739 6.6656 IR Inten -- 39.7043 6.8552 29.0893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 5 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 6 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.39 0.26 7 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.38 -0.18 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.38 0.18 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 14 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 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 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 896.901101527.384781666.91211 X 0.99994 0.00000 0.01127 Y 0.00000 1.00000 0.00000 Z -0.01127 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09657 0.05671 0.05196 Rotational constants (GHZ): 2.01220 1.18159 1.08269 Zero-point vibrational energy 524070.3 (Joules/Mol) 125.25581 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.26 229.53 339.92 358.60 503.22 (Kelvin) 527.82 571.10 703.39 839.81 892.78 918.32 1032.00 1069.24 1140.13 1144.84 1191.92 1199.03 1247.96 1366.76 1381.15 1389.86 1417.63 1435.50 1471.85 1475.77 1508.68 1529.38 1566.57 1601.80 1631.34 1654.50 1673.39 1706.91 1729.19 1744.89 1813.58 1844.31 1865.26 1895.93 1912.86 1925.18 1962.98 1970.86 1994.54 1995.40 2017.45 2084.77 2166.83 2192.96 2266.27 2425.56 4270.56 4394.28 4406.82 4412.09 4420.48 4431.77 4450.79 4456.11 4459.45 4486.27 4577.18 4609.60 Zero-point correction= 0.199608 (Hartree/Particle) Thermal correction to Energy= 0.207671 Thermal correction to Enthalpy= 0.208615 Thermal correction to Gibbs Free Energy= 0.166879 Sum of electronic and zero-point Energies= -500.402071 Sum of electronic and thermal Energies= -500.394008 Sum of electronic and thermal Enthalpies= -500.393064 Sum of electronic and thermal Free Energies= -500.434799 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.315 33.892 87.840 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.214 Vibrational 128.538 27.931 17.658 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 Vibration 3 0.655 1.785 1.831 Vibration 4 0.662 1.764 1.736 Vibration 5 0.727 1.576 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.763 1.477 0.974 Vibration 8 0.845 1.275 0.687 Vibration 9 0.941 1.067 0.479 Vibration 10 0.981 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.174163D-76 -76.759045 -176.744233 Total V=0 0.113238D+16 15.053992 34.663098 Vib (Bot) 0.436743D-90 -90.359774 -208.061068 Vib (Bot) 1 0.187412D+01 0.272797 0.628139 Vib (Bot) 2 0.126740D+01 0.102915 0.236971 Vib (Bot) 3 0.831352D+00 -0.080215 -0.184702 Vib (Bot) 4 0.783352D+00 -0.106043 -0.244173 Vib (Bot) 5 0.527596D+00 -0.277699 -0.639425 Vib (Bot) 6 0.497335D+00 -0.303351 -0.698491 Vib (Bot) 7 0.450034D+00 -0.346754 -0.798431 Vib (Bot) 8 0.339482D+00 -0.469183 -1.080333 Vib (Bot) 9 0.260098D+00 -0.584863 -1.346697 Vib (Bot) 10 0.235547D+00 -0.627922 -1.445845 Vib (V=0) 0.283964D+02 1.453264 3.346263 Vib (V=0) 1 0.243967D+01 0.387331 0.891863 Vib (V=0) 2 0.186247D+01 0.270088 0.621901 Vib (V=0) 3 0.147013D+01 0.167355 0.385349 Vib (V=0) 4 0.142932D+01 0.155130 0.357201 Vib (V=0) 5 0.122688D+01 0.088803 0.204476 Vib (V=0) 6 0.120523D+01 0.081068 0.186666 Vib (V=0) 7 0.117270D+01 0.069188 0.159312 Vib (V=0) 8 0.110436D+01 0.043110 0.099264 Vib (V=0) 9 0.106361D+01 0.026781 0.061664 Vib (V=0) 10 0.105270D+01 0.022307 0.051363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.540940D+06 5.733149 13.201064 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068724 0.000044440 0.000039706 2 6 -0.000074250 -0.000031033 -0.000027532 3 6 -0.000074188 0.000030948 -0.000025659 4 6 0.000067870 -0.000044184 0.000039131 5 1 0.000001780 0.000009419 -0.000004477 6 1 0.000002166 -0.000009174 -0.000004377 7 6 -0.000001452 -0.000055166 0.000023431 8 1 -0.000047840 0.000009145 -0.000010485 9 1 0.000011029 0.000011078 0.000018556 10 6 -0.000002490 0.000054742 0.000021798 11 1 -0.000047867 -0.000009186 -0.000009816 12 1 0.000011552 -0.000011089 0.000018590 13 1 0.000001019 0.000014947 0.000004210 14 1 0.000000972 -0.000014402 0.000004576 15 6 0.000045727 -0.000086488 -0.000019262 16 1 0.000021087 0.000011571 0.000028119 17 6 0.000043631 0.000085655 -0.000021143 18 1 0.000021832 -0.000012416 0.000027415 19 8 -0.000064195 -0.000088234 -0.000087543 20 8 -0.000064900 0.000090519 -0.000083759 21 6 0.000232346 -0.000001085 0.000213588 22 1 -0.000089362 -0.000000693 -0.000031492 23 1 -0.000063190 0.000000688 -0.000113575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232346 RMS 0.000057920 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106879 RMS 0.000024992 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00379 0.01037 0.01355 Eigenvalues --- 0.01957 0.02282 0.02426 0.02734 0.03415 Eigenvalues --- 0.03796 0.03985 0.04028 0.04253 0.04456 Eigenvalues --- 0.04537 0.04883 0.05622 0.06029 0.06484 Eigenvalues --- 0.06741 0.06797 0.07853 0.08192 0.08435 Eigenvalues --- 0.08587 0.08814 0.09471 0.09773 0.10094 Eigenvalues --- 0.10663 0.11025 0.11127 0.11417 0.12519 Eigenvalues --- 0.17337 0.17937 0.19543 0.19741 0.22067 Eigenvalues --- 0.22905 0.23660 0.24686 0.25445 0.26760 Eigenvalues --- 0.27026 0.29425 0.29930 0.31691 0.31838 Eigenvalues --- 0.33308 0.33349 0.33663 0.33810 0.33868 Eigenvalues --- 0.33910 0.34088 0.34333 0.34853 0.35897 Eigenvalues --- 0.35994 0.39302 0.53238 Angle between quadratic step and forces= 71.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053129 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 -0.00009 0.00000 -0.00032 -0.00032 2.86155 R2 2.53086 0.00001 0.00000 0.00006 0.00006 2.53091 R3 2.05241 0.00001 0.00000 0.00002 0.00002 2.05242 R4 2.93647 0.00003 0.00000 0.00011 0.00011 2.93658 R5 2.06621 -0.00001 0.00000 -0.00004 -0.00004 2.06617 R6 2.93113 0.00005 0.00000 0.00021 0.00021 2.93134 R7 2.86186 -0.00009 0.00000 -0.00031 -0.00031 2.86155 R8 2.93648 0.00003 0.00000 0.00010 0.00010 2.93658 R9 2.06621 -0.00002 0.00000 -0.00004 -0.00004 2.06617 R10 2.93112 0.00005 0.00000 0.00022 0.00022 2.93134 R11 2.05241 0.00001 0.00000 0.00002 0.00002 2.05242 R12 2.06750 -0.00004 0.00000 -0.00009 -0.00009 2.06741 R13 2.06671 0.00000 0.00000 0.00002 0.00002 2.06673 R14 2.93709 -0.00002 0.00000 -0.00025 -0.00025 2.93684 R15 2.06750 -0.00004 0.00000 -0.00009 -0.00009 2.06741 R16 2.06671 0.00000 0.00000 0.00002 0.00002 2.06673 R17 2.06780 -0.00003 0.00000 -0.00011 -0.00011 2.06769 R18 2.93768 0.00008 0.00000 0.00039 0.00039 2.93807 R19 2.69892 -0.00004 0.00000 -0.00016 -0.00016 2.69876 R20 2.06780 -0.00003 0.00000 -0.00010 -0.00010 2.06769 R21 2.69891 -0.00004 0.00000 -0.00015 -0.00015 2.69876 R22 2.66985 0.00009 0.00000 0.00041 0.00041 2.67026 R23 2.66985 0.00009 0.00000 0.00042 0.00042 2.67026 R24 2.07335 -0.00008 0.00000 -0.00036 -0.00036 2.07299 R25 2.08451 -0.00011 0.00000 -0.00043 -0.00043 2.08407 A1 1.99680 0.00001 0.00000 0.00000 0.00000 1.99680 A2 2.12468 -0.00001 0.00000 -0.00002 -0.00002 2.12465 A3 2.16160 0.00000 0.00000 0.00003 0.00003 2.16162 A4 1.88656 -0.00002 0.00000 -0.00004 -0.00004 1.88652 A5 1.96731 0.00000 0.00000 0.00004 0.00004 1.96734 A6 1.85673 0.00000 0.00000 -0.00011 -0.00011 1.85663 A7 1.93313 0.00000 0.00000 -0.00013 -0.00013 1.93300 A8 1.89880 0.00004 0.00000 0.00031 0.00031 1.89911 A9 1.91861 -0.00002 0.00000 -0.00005 -0.00005 1.91856 A10 1.88656 -0.00002 0.00000 -0.00004 -0.00004 1.88652 A11 1.96731 0.00000 0.00000 0.00003 0.00003 1.96734 A12 1.85675 0.00000 0.00000 -0.00012 -0.00012 1.85663 A13 1.93313 0.00000 0.00000 -0.00012 -0.00013 1.93300 A14 1.89878 0.00004 0.00000 0.00033 0.00033 1.89911 A15 1.91861 -0.00002 0.00000 -0.00006 -0.00006 1.91856 A16 1.99680 0.00001 0.00000 0.00000 0.00000 1.99680 A17 2.16159 0.00000 0.00000 0.00003 0.00003 2.16162 A18 2.12468 -0.00001 0.00000 -0.00002 -0.00002 2.12465 A19 1.90150 -0.00001 0.00000 -0.00006 -0.00006 1.90144 A20 1.90252 0.00001 0.00000 0.00002 0.00002 1.90254 A21 1.91088 0.00000 0.00000 -0.00001 -0.00001 1.91088 A22 1.86713 -0.00001 0.00000 -0.00031 -0.00031 1.86682 A23 1.94417 0.00002 0.00000 0.00024 0.00024 1.94441 A24 1.93659 0.00000 0.00000 0.00011 0.00011 1.93670 A25 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 A26 1.90149 -0.00001 0.00000 -0.00005 -0.00005 1.90144 A27 1.90252 0.00001 0.00000 0.00002 0.00002 1.90254 A28 1.94417 0.00002 0.00000 0.00024 0.00024 1.94441 A29 1.93659 0.00000 0.00000 0.00011 0.00011 1.93670 A30 1.86714 -0.00001 0.00000 -0.00033 -0.00033 1.86682 A31 1.90967 0.00001 0.00000 -0.00005 -0.00005 1.90962 A32 1.91142 -0.00002 0.00000 -0.00014 -0.00014 1.91129 A33 1.98717 0.00001 0.00000 0.00046 0.00046 1.98763 A34 1.95201 0.00001 0.00000 -0.00002 -0.00002 1.95199 A35 1.87197 -0.00002 0.00000 -0.00023 -0.00023 1.87174 A36 1.83123 0.00002 0.00000 -0.00002 -0.00002 1.83122 A37 1.91142 -0.00002 0.00000 -0.00013 -0.00013 1.91129 A38 1.90964 0.00001 0.00000 -0.00002 -0.00002 1.90962 A39 1.98721 0.00001 0.00000 0.00042 0.00042 1.98763 A40 1.95202 0.00000 0.00000 -0.00003 -0.00003 1.95199 A41 1.83123 0.00002 0.00000 -0.00001 -0.00001 1.83122 A42 1.87196 -0.00002 0.00000 -0.00022 -0.00022 1.87174 A43 1.90429 -0.00001 0.00000 -0.00029 -0.00029 1.90400 A44 1.90429 -0.00001 0.00000 -0.00029 -0.00029 1.90400 A45 1.88989 0.00000 0.00000 -0.00028 -0.00028 1.88961 A46 1.90443 -0.00001 0.00000 -0.00019 -0.00019 1.90425 A47 1.92869 -0.00002 0.00000 -0.00014 -0.00014 1.92855 A48 1.90441 -0.00001 0.00000 -0.00017 -0.00017 1.90425 A49 1.92871 -0.00002 0.00000 -0.00016 -0.00016 1.92855 A50 1.90735 0.00006 0.00000 0.00092 0.00092 1.90827 D1 -1.00793 -0.00001 0.00000 -0.00004 -0.00004 -1.00797 D2 3.13278 0.00000 0.00000 0.00014 0.00014 3.13292 D3 1.02884 0.00002 0.00000 0.00025 0.00025 1.02909 D4 2.11848 -0.00001 0.00000 0.00015 0.00015 2.11862 D5 -0.02400 0.00000 0.00000 0.00032 0.00032 -0.02368 D6 -2.12794 0.00002 0.00000 0.00043 0.00043 -2.12750 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.12604 0.00000 0.00000 0.00019 0.00019 3.12623 D9 -3.12604 0.00000 0.00000 -0.00019 -0.00019 -3.12623 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.08613 0.00002 0.00000 0.00029 0.00029 3.08641 D12 -1.16531 0.00000 0.00000 -0.00011 -0.00011 -1.16542 D13 0.95606 0.00000 0.00000 0.00003 0.00003 0.95610 D14 -1.03388 0.00000 0.00000 0.00022 0.00022 -1.03366 D15 0.99787 -0.00001 0.00000 -0.00018 -0.00018 0.99770 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