Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5684. 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 07-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\ENDOTSDJ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.08275 -0.77885 -0.70734 C -1.10283 -1.36639 0.28697 C -1.10284 1.3664 0.28694 C -2.08275 0.77882 -0.70736 H -1.88285 -1.1718 -1.71329 H -3.08779 -1.13989 -0.449 H -1.88284 1.17174 -1.71332 H -3.08779 1.13986 -0.44905 C 0.75579 -0.6917 -0.88993 C 0.75579 0.6917 -0.88993 H -0.96401 2.44534 0.23833 H -0.96398 -2.44534 0.23839 C -0.81362 0.70574 1.46674 H -0.37033 1.24537 2.29982 C -0.81361 -0.7057 1.46676 H -0.37031 -1.24531 2.29985 O 1.79716 1.14405 -0.0831 O 1.79716 -1.14405 -0.08309 H 0.45059 -1.34623 -1.69484 H 0.45059 1.34622 -1.69485 C 2.58746 0. 0.20754 H 2.85571 0. 1.2677 H 3.49463 0. -0.42256 Add virtual bond connecting atoms C9 and C2 Dist= 4.35D+00. Add virtual bond connecting atoms C10 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms H19 and H5 Dist= 4.42D+00. Add virtual bond connecting atoms H20 and H7 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5577 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.301 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.301 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.3828 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(5,19) 2.34 calculate D2E/DX2 analytically ! ! R15 R(7,20) 2.34 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3834 calculate D2E/DX2 analytically ! ! R17 R(9,18) 1.3929 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(10,17) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(10,20) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0871 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.4114 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.0871 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8254 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.1649 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.0581 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.9627 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.1841 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.3238 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 94.1906 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 115.9486 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 120.6689 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 99.4804 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 97.3165 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 119.0005 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 94.1906 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 115.9486 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 120.669 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 99.4805 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 97.3161 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 119.0005 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8254 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.9629 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.1841 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.1648 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.0581 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.3237 calculate D2E/DX2 analytically ! ! A25 A(1,5,19) 101.592 calculate D2E/DX2 analytically ! ! A26 A(4,7,20) 101.5923 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 107.0504 calculate D2E/DX2 analytically ! ! A28 A(2,9,18) 102.2632 calculate D2E/DX2 analytically ! ! A29 A(2,9,19) 88.5824 calculate D2E/DX2 analytically ! ! A30 A(10,9,18) 108.9512 calculate D2E/DX2 analytically ! ! A31 A(10,9,19) 127.2475 calculate D2E/DX2 analytically ! ! A32 A(18,9,19) 116.4617 calculate D2E/DX2 analytically ! ! A33 A(3,10,9) 107.0505 calculate D2E/DX2 analytically ! ! A34 A(3,10,17) 102.2636 calculate D2E/DX2 analytically ! ! A35 A(3,10,20) 88.582 calculate D2E/DX2 analytically ! ! A36 A(9,10,17) 108.9511 calculate D2E/DX2 analytically ! ! A37 A(9,10,20) 127.2475 calculate D2E/DX2 analytically ! ! A38 A(17,10,20) 116.4617 calculate D2E/DX2 analytically ! ! A39 A(3,13,14) 120.1309 calculate D2E/DX2 analytically ! ! A40 A(3,13,15) 118.5412 calculate D2E/DX2 analytically ! ! A41 A(14,13,15) 119.7621 calculate D2E/DX2 analytically ! ! A42 A(2,15,13) 118.5412 calculate D2E/DX2 analytically ! ! A43 A(2,15,16) 120.131 calculate D2E/DX2 analytically ! ! A44 A(13,15,16) 119.7621 calculate D2E/DX2 analytically ! ! A45 A(10,17,21) 105.8376 calculate D2E/DX2 analytically ! ! A46 A(9,18,21) 105.8375 calculate D2E/DX2 analytically ! ! A47 A(5,19,9) 104.0155 calculate D2E/DX2 analytically ! ! A48 A(7,20,10) 104.0148 calculate D2E/DX2 analytically ! ! A49 A(17,21,18) 107.2923 calculate D2E/DX2 analytically ! ! A50 A(17,21,22) 109.5611 calculate D2E/DX2 analytically ! ! A51 A(17,21,23) 109.8904 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 109.5611 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.8904 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.5835 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -69.5237 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -172.1929 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 31.5404 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 55.0918 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -47.5775 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 156.1558 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 169.6646 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 66.9953 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -89.2714 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0006 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.1776 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.168 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -124.1789 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0007 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 115.6537 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.1668 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -115.6551 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0006 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,19) -35.5122 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,19) 90.1665 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,19) -151.8091 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) 64.5764 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,18) 179.0509 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,19) -64.1563 calculate D2E/DX2 analytically ! ! D25 D(12,2,9,10) -178.2268 calculate D2E/DX2 analytically ! ! D26 D(12,2,9,18) -63.7523 calculate D2E/DX2 analytically ! ! D27 D(12,2,9,19) 53.0405 calculate D2E/DX2 analytically ! ! D28 D(15,2,9,10) -57.0952 calculate D2E/DX2 analytically ! ! D29 D(15,2,9,18) 57.3793 calculate D2E/DX2 analytically ! ! D30 D(15,2,9,19) 174.1721 calculate D2E/DX2 analytically ! ! D31 D(1,2,15,13) -33.2866 calculate D2E/DX2 analytically ! ! D32 D(1,2,15,16) 161.0115 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,13) 66.0246 calculate D2E/DX2 analytically ! ! D34 D(9,2,15,16) -99.6774 calculate D2E/DX2 analytically ! ! D35 D(12,2,15,13) 171.1564 calculate D2E/DX2 analytically ! ! D36 D(12,2,15,16) 5.4544 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,1) 69.5242 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,7) -55.0913 calculate D2E/DX2 analytically ! ! D39 D(10,3,4,8) -169.664 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 172.1936 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,7) 47.5781 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,8) -66.9946 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -31.5394 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,7) -156.155 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,8) 89.2724 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,9) -64.5751 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,17) -179.0497 calculate D2E/DX2 analytically ! ! D48 D(4,3,10,20) 64.1576 calculate D2E/DX2 analytically ! ! D49 D(11,3,10,9) 178.2281 calculate D2E/DX2 analytically ! ! D50 D(11,3,10,17) 63.7535 calculate D2E/DX2 analytically ! ! D51 D(11,3,10,20) -53.0392 calculate D2E/DX2 analytically ! ! D52 D(13,3,10,9) 57.0965 calculate D2E/DX2 analytically ! ! D53 D(13,3,10,17) -57.3781 calculate D2E/DX2 analytically ! ! D54 D(13,3,10,20) -174.1708 calculate D2E/DX2 analytically ! ! D55 D(4,3,13,14) -161.0117 calculate D2E/DX2 analytically ! ! D56 D(4,3,13,15) 33.2865 calculate D2E/DX2 analytically ! ! D57 D(10,3,13,14) 99.6773 calculate D2E/DX2 analytically ! ! D58 D(10,3,13,15) -66.0245 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,14) -5.4544 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,15) -171.1562 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,20) -90.1674 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,20) 35.5113 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,20) 151.8081 calculate D2E/DX2 analytically ! ! D64 D(1,5,19,9) -19.5651 calculate D2E/DX2 analytically ! ! D65 D(4,7,20,10) 19.567 calculate D2E/DX2 analytically ! ! D66 D(2,9,10,3) -0.0008 calculate D2E/DX2 analytically ! ! D67 D(2,9,10,17) 109.8894 calculate D2E/DX2 analytically ! ! D68 D(2,9,10,20) -101.5774 calculate D2E/DX2 analytically ! ! D69 D(18,9,10,3) -109.8904 calculate D2E/DX2 analytically ! ! D70 D(18,9,10,17) -0.0003 calculate D2E/DX2 analytically ! ! D71 D(18,9,10,20) 148.5329 calculate D2E/DX2 analytically ! ! D72 D(19,9,10,3) 101.5762 calculate D2E/DX2 analytically ! ! D73 D(19,9,10,17) -148.5336 calculate D2E/DX2 analytically ! ! D74 D(19,9,10,20) -0.0004 calculate D2E/DX2 analytically ! ! D75 D(2,9,18,21) -123.7958 calculate D2E/DX2 analytically ! ! D76 D(10,9,18,21) -10.7235 calculate D2E/DX2 analytically ! ! D77 D(19,9,18,21) 141.6208 calculate D2E/DX2 analytically ! ! D78 D(2,9,19,5) 37.1027 calculate D2E/DX2 analytically ! ! D79 D(10,9,19,5) -73.3626 calculate D2E/DX2 analytically ! ! D80 D(18,9,19,5) 140.1064 calculate D2E/DX2 analytically ! ! D81 D(3,10,17,21) 123.7965 calculate D2E/DX2 analytically ! ! D82 D(9,10,17,21) 10.724 calculate D2E/DX2 analytically ! ! D83 D(20,10,17,21) -141.6202 calculate D2E/DX2 analytically ! ! D84 D(3,10,20,7) -37.1036 calculate D2E/DX2 analytically ! ! D85 D(9,10,20,7) 73.3615 calculate D2E/DX2 analytically ! ! D86 D(17,10,20,7) -140.1076 calculate D2E/DX2 analytically ! ! D87 D(3,13,15,2) -0.0002 calculate D2E/DX2 analytically ! ! D88 D(3,13,15,16) 165.7558 calculate D2E/DX2 analytically ! ! D89 D(14,13,15,2) -165.756 calculate D2E/DX2 analytically ! ! D90 D(14,13,15,16) 0.0 calculate D2E/DX2 analytically ! ! D91 D(10,17,21,18) -17.271 calculate D2E/DX2 analytically ! ! D92 D(10,17,21,22) -136.1366 calculate D2E/DX2 analytically ! ! D93 D(10,17,21,23) 102.1728 calculate D2E/DX2 analytically ! ! D94 D(9,18,21,17) 17.2708 calculate D2E/DX2 analytically ! ! D95 D(9,18,21,22) 136.1364 calculate D2E/DX2 analytically ! ! D96 D(9,18,21,23) -102.173 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082746 -0.778846 -0.707338 2 6 0 -1.102826 -1.366390 0.286972 3 6 0 -1.102842 1.366395 0.286939 4 6 0 -2.082749 0.778815 -0.707363 5 1 0 -1.882846 -1.171798 -1.713289 6 1 0 -3.087785 -1.139889 -0.448997 7 1 0 -1.882839 1.171738 -1.713323 8 1 0 -3.087792 1.139863 -0.449045 9 6 0 0.755789 -0.691703 -0.889930 10 6 0 0.755789 0.691697 -0.889934 11 1 0 -0.964005 2.445341 0.238333 12 1 0 -0.963976 -2.445335 0.238391 13 6 0 -0.813623 0.705735 1.466744 14 1 0 -0.370332 1.245373 2.299824 15 6 0 -0.813613 -0.705699 1.466761 16 1 0 -0.370314 -1.245311 2.299853 17 8 0 1.797158 1.144046 -0.083095 18 8 0 1.797162 -1.144049 -0.083094 19 1 0 0.450587 -1.346234 -1.694836 20 1 0 0.450593 1.346224 -1.694846 21 6 0 2.587458 0.000002 0.207535 22 1 0 2.855706 0.000003 1.267695 23 1 0 3.494628 0.000004 -0.422562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514630 0.000000 3 C 2.559464 2.732785 0.000000 4 C 1.557661 2.559464 1.514630 0.000000 5 H 1.098321 2.155769 3.324416 2.203801 0.000000 6 H 1.098724 2.129088 3.280710 2.181347 1.746806 7 H 2.203803 3.324409 2.155768 1.098321 2.343536 8 H 2.181348 3.280719 2.129088 1.098724 2.897237 9 C 2.845736 2.301033 3.012523 3.202039 2.805496 10 C 3.202049 3.012520 2.301034 2.845737 3.333605 11 H 3.541364 3.814568 1.088927 2.218837 4.211507 12 H 2.218836 1.088927 3.814568 3.541362 2.505050 13 C 2.922548 2.401916 1.382772 2.518484 3.844604 14 H 4.009096 3.377784 2.145442 3.491879 4.922955 15 C 2.518483 1.382772 2.401917 2.922551 3.387215 16 H 3.491878 2.145443 3.377785 4.009098 4.289343 17 O 4.375025 3.853459 2.931956 3.946743 4.643608 18 O 3.946738 2.931947 3.853476 4.375023 4.025017 19 H 2.777563 2.518146 3.701207 3.450902 2.340017 20 H 3.450928 3.701214 2.518142 2.777570 3.433033 21 C 4.822282 3.935929 3.935943 4.822284 5.004628 22 H 5.375469 4.301026 4.301048 5.375476 5.719551 23 H 5.638688 4.848407 4.848417 5.638687 5.652992 6 7 8 9 10 6 H 0.000000 7 H 2.897246 0.000000 8 H 2.279752 1.746805 0.000000 9 C 3.894657 3.333579 4.280436 0.000000 10 C 4.280443 2.805489 3.894657 1.383400 0.000000 11 H 4.223356 2.505051 2.585968 3.751228 2.702951 12 H 2.585973 4.211498 4.223364 2.702947 3.751224 13 C 3.499743 3.387212 3.005089 3.157499 2.831463 14 H 4.542031 4.289341 3.866782 3.898069 3.427720 15 C 3.005080 3.844600 3.499757 2.831468 3.157491 16 H 3.866774 4.922950 4.542046 3.427726 3.898057 17 O 5.404897 4.025020 4.898640 2.259515 1.392860 18 O 4.898633 4.643589 5.404901 1.392860 2.259516 19 H 3.756963 3.432987 4.500311 1.081403 2.212279 20 H 4.500335 2.340020 3.756963 2.212280 1.081403 21 C 5.825699 5.004619 5.825705 2.244526 2.244525 22 H 6.290586 5.719549 6.290600 3.089248 3.089248 23 H 6.680435 5.652979 6.680437 2.863238 2.863235 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.134909 3.385365 0.000000 14 H 2.458072 4.268869 1.087078 0.000000 15 C 3.385366 2.134909 1.411434 2.167296 0.000000 16 H 4.268869 2.458072 2.167296 2.490684 1.087077 17 O 3.069317 4.539920 3.067620 3.222822 3.555241 18 O 4.539943 3.069296 3.555263 4.010694 3.067629 19 H 4.484892 2.635598 3.975474 4.831940 3.464705 20 H 2.635588 4.484900 3.464696 4.079397 3.975470 21 C 4.312020 4.311996 3.694728 3.831076 3.694719 22 H 4.650748 4.650711 3.741878 3.608817 3.741864 23 H 5.127949 5.127932 4.756949 4.888788 4.756942 16 17 18 19 20 16 H 0.000000 17 O 4.010661 0.000000 18 O 3.222831 2.288095 0.000000 19 H 4.079412 3.257677 2.109942 0.000000 20 H 4.831932 2.109942 3.257676 2.692458 0.000000 21 C 3.831059 1.420520 1.420523 3.161896 3.161892 22 H 3.608790 2.062521 2.062523 4.046423 4.046422 23 H 4.888776 2.074964 2.074967 3.563316 3.563308 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104527 1.806984 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 -2.082746 -0.778846 -0.707338 2 6 0 -1.102826 -1.366390 0.286972 3 6 0 -1.102842 1.366395 0.286939 4 6 0 -2.082749 0.778815 -0.707363 5 1 0 -1.882846 -1.171798 -1.713289 6 1 0 -3.087785 -1.139889 -0.448997 7 1 0 -1.882839 1.171738 -1.713323 8 1 0 -3.087792 1.139863 -0.449045 9 6 0 0.755789 -0.691703 -0.889930 10 6 0 0.755789 0.691697 -0.889934 11 1 0 -0.964005 2.445341 0.238333 12 1 0 -0.963976 -2.445335 0.238391 13 6 0 -0.813623 0.705735 1.466744 14 1 0 -0.370332 1.245373 2.299824 15 6 0 -0.813613 -0.705699 1.466761 16 1 0 -0.370314 -1.245311 2.299853 17 8 0 1.797158 1.144046 -0.083095 18 8 0 1.797162 -1.144049 -0.083094 19 1 0 0.450587 -1.346234 -1.694836 20 1 0 0.450593 1.346224 -1.694846 21 6 0 2.587458 0.000002 0.207535 22 1 0 2.855706 0.000003 1.267695 23 1 0 3.494628 0.000004 -0.422562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534244 0.9990710 0.9274449 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.935819842563 -1.471805066242 -1.336675149474 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.935819842563 -1.471805066242 -1.336675149474 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.935819842563 -1.471805066242 -1.336675149474 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.935819842563 -1.471805066242 -1.336675149474 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084039513687 -2.582102489483 0.542298441716 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.084039513687 -2.582102489483 0.542298441716 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.084039513687 -2.582102489483 0.542298441716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084039513687 -2.582102489483 0.542298441716 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084069269018 2.582112740578 0.542236080753 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084069269018 2.582112740578 0.542236080753 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084069269018 2.582112740578 0.542236080753 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084069269018 2.582112740578 0.542236080753 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935825237983 1.471747631636 -1.336722392627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.935825237983 1.471747631636 -1.336722392627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.935825237983 1.471747631636 -1.336722392627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935825237983 1.471747631636 -1.336722392627 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.558063657661 -2.214376764744 -3.237647042576 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -3.558063657661 -2.214376764744 -3.237647042576 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.835068368886 -2.154077281801 -0.848481410578 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.835068368886 -2.154077281801 -0.848481410578 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.558050017701 2.214264457813 -3.237711293265 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.558050017701 2.214264457813 -3.237711293265 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -5.835081196302 2.154029649098 -0.848572117433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -5.835081196302 2.154029649098 -0.848572117433 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.428233941363 -1.307129160716 -1.681724023530 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.428233941363 -1.307129160716 -1.681724023530 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.428233941363 -1.307129160716 -1.681724023530 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.428233941363 -1.307129160716 -1.681724023530 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.428234184495 1.307117971518 -1.681731582434 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.428234184495 1.307117971518 -1.681731582434 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.428234184495 1.307117971518 -1.681731582434 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.428234184495 1.307117971518 -1.681731582434 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.821705172281 4.621025168350 0.450384052338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.821705172281 4.621025168350 0.450384052338 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821651229761 -4.621013076332 0.450493656454 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.821651229761 -4.621013076332 0.450493656454 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.537524682702 1.333646222795 2.771744420962 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.537524682702 1.333646222795 2.771744420962 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.537524682702 1.333646222795 2.771744420962 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.537524682702 1.333646222795 2.771744420962 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.699826000687 2.353414175785 4.346037467747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.699826000687 2.353414175785 4.346037467747 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 -1.537506033500 -1.333577491850 2.771776546307 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 44 SP 3 bf 121 - 124 -1.537506033500 -1.333577491850 2.771776546307 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 45 SP 1 bf 125 - 128 -1.537506033500 -1.333577491850 2.771776546307 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 -1.537506033500 -1.333577491850 2.771776546307 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -0.699792423355 -2.353296467778 4.346092269805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -0.699792423355 -2.353296467778 4.346092269805 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.396136477273 2.161933514981 -0.157026839103 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 3.396136477273 2.161933514981 -0.157026839103 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 3.396136477273 2.161933514981 -0.157026839103 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.396136477273 2.161933514981 -0.157026839103 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 3.396143634044 -2.161939401044 -0.157024949377 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 54 SP 3 bf 153 - 156 3.396143634044 -2.161939401044 -0.157024949377 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 55 SP 1 bf 157 - 160 3.396143634044 -2.161939401044 -0.157024949377 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 3.396143634044 -2.161939401044 -0.157024949377 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.851485631120 -2.544013442561 -3.202775926246 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.851485631120 -2.544013442561 -3.202775926246 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 0.851497442676 2.543994801735 -3.202794823508 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 0.851497442676 2.543994801735 -3.202794823508 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889586839026 0.000003532115 0.392184266898 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889586839026 0.000003532115 0.392184266898 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889586839026 0.000003532115 0.392184266898 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889586839026 0.000003532115 0.392184266898 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.396502094721 0.000005374697 2.395596323938 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 5.396502094721 0.000005374697 2.395596323938 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.603889694996 0.000007152132 -0.798526500255 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.603889694996 0.000007152132 -0.798526500255 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1478283017 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164758057. 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) = -500.490586539 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-01 1.44D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 9.54D-03 2.13D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.73D-05 1.30D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-07 1.04D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-10 2.93D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.87D-13 5.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18123 2.18372 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00001 -0.00002 -0.00007 -0.00005 2 2S -0.00011 0.00008 -0.00005 -0.00009 -0.00007 3 2PX -0.00002 -0.00001 -0.00004 -0.00013 -0.00014 4 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 5 2PZ 0.00002 -0.00002 0.00000 0.00005 -0.00002 6 3S 0.00081 -0.00052 0.00003 0.00021 -0.00052 7 3PX 0.00042 -0.00021 0.00022 0.00031 0.00031 8 3PY 0.00016 0.00006 0.00017 -0.00004 -0.00019 9 3PZ 0.00012 -0.00012 0.00006 -0.00029 -0.00052 10 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 11 4YY -0.00002 0.00002 -0.00003 -0.00005 -0.00005 12 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 13 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 14 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 15 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 16 2 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 17 2S 0.00010 -0.00009 0.00008 -0.00040 -0.00093 18 2PX -0.00003 0.00004 0.00004 -0.00006 -0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 20 2PZ -0.00002 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00085 0.00059 -0.00054 0.00143 0.00418 22 3PX 0.00003 -0.00014 -0.00018 0.00077 0.00116 23 3PY -0.00036 0.00022 -0.00038 0.00028 0.00133 24 3PZ 0.00014 -0.00029 -0.00029 -0.00005 0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 29 4XZ -0.00001 0.00000 -0.00002 -0.00008 -0.00009 30 4YZ 0.00001 -0.00002 -0.00002 0.00000 -0.00001 31 3 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00011 -0.00009 0.00008 -0.00040 0.00093 33 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00002 0.00003 0.00002 -0.00002 0.00005 36 3S 0.00090 0.00052 -0.00054 0.00143 -0.00418 37 3PX -0.00004 -0.00014 -0.00018 0.00077 -0.00116 38 3PY -0.00038 -0.00019 0.00038 -0.00028 0.00133 39 3PZ -0.00016 -0.00028 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00002 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 45 4YZ 0.00001 0.00002 0.00002 0.00000 -0.00001 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 47 2S 0.00011 0.00007 -0.00005 -0.00009 0.00007 48 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 49 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 50 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 51 3S -0.00085 -0.00045 0.00003 0.00021 0.00052 52 3PX -0.00043 -0.00018 0.00022 0.00031 -0.00031 53 3PY 0.00015 -0.00008 -0.00017 0.00004 -0.00019 54 3PZ -0.00013 -0.00011 0.00006 -0.00029 0.00052 55 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 56 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 57 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 58 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 59 4XZ -0.00002 -0.00002 0.00002 -0.00002 0.00001 60 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 61 5 H 1S -0.00006 0.00003 -0.00002 -0.00003 -0.00004 62 2S 0.00002 -0.00001 0.00007 -0.00036 -0.00027 63 6 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 64 2S 0.00010 -0.00002 0.00011 0.00031 0.00036 65 7 H 1S 0.00006 0.00003 -0.00002 -0.00003 0.00004 66 2S -0.00002 -0.00001 0.00007 -0.00036 0.00027 67 8 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 68 2S -0.00010 -0.00002 0.00011 0.00031 -0.00036 69 9 C 1S -0.00001 0.00000 -0.00012 0.70201 0.70239 70 2S -0.00015 0.00025 -0.00037 0.03460 0.03562 71 2PX -0.00021 0.00015 0.00006 0.00042 0.00032 72 2PY 0.00008 -0.00013 -0.00013 -0.00028 0.00007 73 2PZ -0.00017 0.00015 0.00003 0.00052 0.00061 74 3S 0.00158 -0.00137 0.00100 -0.00727 -0.01891 75 3PX 0.00105 -0.00041 0.00084 0.00005 0.00002 76 3PY -0.00045 0.00051 0.00051 0.00055 -0.00447 77 3PZ 0.00095 -0.00040 0.00071 -0.00060 -0.00249 78 4XX -0.00008 0.00006 0.00012 -0.00638 -0.00611 79 4YY -0.00014 -0.00001 -0.00003 -0.00643 -0.00590 80 4ZZ -0.00007 0.00000 -0.00006 -0.00634 -0.00607 81 4XY 0.00003 -0.00007 0.00004 -0.00009 0.00004 82 4XZ -0.00006 0.00004 0.00017 0.00020 0.00020 83 4YZ 0.00003 -0.00007 -0.00001 0.00008 0.00001 84 10 C 1S 0.00001 0.00000 -0.00012 0.70205 -0.70235 85 2S 0.00017 0.00024 -0.00037 0.03460 -0.03562 86 2PX 0.00022 0.00013 0.00006 0.00042 -0.00032 87 2PY 0.00009 0.00012 0.00013 0.00028 0.00007 88 2PZ 0.00018 0.00013 0.00003 0.00052 -0.00061 89 3S -0.00168 -0.00125 0.00100 -0.00727 0.01891 90 3PX -0.00108 -0.00033 0.00084 0.00005 -0.00002 91 3PY -0.00049 -0.00047 -0.00051 -0.00055 -0.00447 92 3PZ -0.00098 -0.00033 0.00071 -0.00060 0.00249 93 4XX 0.00009 0.00005 0.00012 -0.00638 0.00611 94 4YY 0.00014 -0.00002 -0.00003 -0.00643 0.00590 95 4ZZ 0.00006 -0.00001 -0.00006 -0.00635 0.00607 96 4XY 0.00004 0.00007 -0.00004 0.00009 0.00004 97 4XZ 0.00006 0.00004 0.00017 0.00020 -0.00020 98 4YZ 0.00003 0.00007 0.00001 -0.00008 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 100 2S 0.00006 0.00003 -0.00012 -0.00010 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S -0.00006 0.00004 -0.00012 -0.00010 -0.00006 103 13 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 104 2S 0.00008 0.00001 -0.00003 -0.00021 0.00032 105 2PX 0.00006 0.00004 -0.00004 -0.00009 0.00005 106 2PY 0.00001 0.00001 0.00001 0.00005 0.00002 107 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 108 3S -0.00097 -0.00006 0.00056 0.00021 -0.00042 109 3PX -0.00010 -0.00002 0.00004 0.00015 -0.00041 110 3PY 0.00029 0.00002 0.00012 -0.00018 0.00110 111 3PZ 0.00032 0.00008 -0.00013 -0.00010 -0.00054 112 4XX 0.00008 0.00004 -0.00003 -0.00015 0.00015 113 4YY 0.00004 0.00003 -0.00001 -0.00013 0.00013 114 4ZZ 0.00003 0.00002 0.00000 -0.00014 0.00013 115 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 116 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 117 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 118 14 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 119 2S -0.00006 -0.00002 -0.00005 -0.00014 0.00013 120 15 C 1S -0.00003 0.00001 -0.00001 -0.00016 -0.00014 121 2S -0.00008 0.00002 -0.00003 -0.00021 -0.00032 122 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 123 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 124 2PZ 0.00002 -0.00002 -0.00004 0.00014 0.00014 125 3S 0.00096 -0.00013 0.00056 0.00021 0.00042 126 3PX 0.00010 -0.00003 0.00004 0.00015 0.00041 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-0.00014 -0.00015 0.00034 147 4YY -0.00606 -0.00566 -0.00049 -0.00001 0.00036 148 4ZZ -0.00605 -0.00554 0.00005 -0.00005 0.00033 149 4XY 0.00003 0.00002 0.00025 -0.00004 0.00016 150 4XZ -0.00001 -0.00003 -0.00017 -0.00030 0.00037 151 4YZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 152 18 O 1S -0.67443 0.72843 -0.00006 -0.00003 -0.00013 153 2S -0.01744 0.01895 0.00005 0.00011 -0.00031 154 2PX 0.00009 -0.00008 -0.00010 0.00010 0.00007 155 2PY -0.00061 0.00063 0.00000 0.00004 -0.00003 156 2PZ 0.00021 -0.00023 -0.00005 0.00003 0.00003 157 3S -0.00913 0.00948 0.00094 -0.00008 0.00324 158 3PX 0.00025 -0.00018 0.00058 -0.00043 -0.00052 159 3PY -0.00020 0.00034 -0.00045 -0.00072 0.00023 160 3PZ 0.00020 -0.00009 0.00039 0.00015 -0.00001 161 4XX 0.00559 -0.00603 -0.00014 -0.00015 -0.00034 162 4YY 0.00560 -0.00610 -0.00049 -0.00001 -0.00036 163 4ZZ 0.00561 -0.00598 0.00005 -0.00005 -0.00033 164 4XY 0.00002 -0.00002 -0.00025 0.00004 0.00016 165 4XZ 0.00001 -0.00003 -0.00017 -0.00030 -0.00037 166 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0.89849 154 2PX 0.90462 155 2PY 0.96624 156 2PZ 1.04402 157 3S 1.01131 158 3PX 0.48633 159 3PY 0.56109 160 3PZ 0.60066 161 4XX 0.00299 162 4YY -0.00142 163 4ZZ -0.00756 164 4XY 0.00877 165 4XZ 0.00462 166 4YZ 0.00584 167 19 H 1S 0.52886 168 2S 0.31107 169 20 H 1S 0.52886 170 2S 0.31107 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67632 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44897 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01632 185 4YZ 0.01270 186 22 H 1S 0.54105 187 2S 0.30638 188 23 H 1S 0.54065 189 2S 0.33334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075081 0.371239 -0.035091 0.329148 0.356911 0.368641 2 C 0.371239 4.996746 -0.023076 -0.035091 -0.037708 -0.034290 3 C -0.035091 -0.023076 4.996746 0.371239 0.001629 0.002205 4 C 0.329148 -0.035091 0.371239 5.075081 -0.028744 -0.035154 5 H 0.356911 -0.037708 0.001629 -0.028744 0.625246 -0.043450 6 H 0.368641 -0.034290 0.002205 -0.035154 -0.043450 0.601474 7 H -0.028744 0.001629 -0.037709 0.356911 -0.011487 0.004711 8 H -0.035154 0.002205 -0.034290 0.368641 0.004711 -0.010679 9 C -0.016331 0.108681 -0.005099 -0.008677 -0.005288 0.002106 10 C -0.008677 -0.005098 0.108681 -0.016331 0.000464 0.000388 11 H 0.005215 0.000197 0.361728 -0.053191 -0.000165 -0.000109 12 H -0.053191 0.361728 0.000197 0.005215 -0.001211 -0.000542 13 C -0.030117 -0.040452 0.567560 -0.024796 0.000899 0.001827 14 H -0.000116 0.005863 -0.049076 0.005622 0.000016 -0.000002 15 C -0.024796 0.567559 -0.040452 -0.030117 0.003489 -0.005806 16 H 0.005622 -0.049076 0.005863 -0.000116 -0.000185 -0.000064 17 O 0.000172 -0.000063 -0.020445 0.000367 -0.000004 -0.000001 18 O 0.000367 -0.020446 -0.000063 0.000172 0.000142 -0.000024 19 H -0.002066 -0.025385 0.001566 0.000177 0.007912 -0.000275 20 H 0.000177 0.001566 -0.025385 -0.002066 -0.000511 0.000014 21 C 0.000003 0.001062 0.001062 0.000003 -0.000011 0.000000 22 H -0.000003 0.000223 0.000223 -0.000003 -0.000001 0.000000 23 H 0.000003 -0.000104 -0.000104 0.000003 0.000001 0.000000 7 8 9 10 11 12 1 C -0.028744 -0.035154 -0.016331 -0.008677 0.005215 -0.053191 2 C 0.001629 0.002205 0.108681 -0.005098 0.000197 0.361728 3 C -0.037709 -0.034290 -0.005099 0.108681 0.361728 0.000197 4 C 0.356911 0.368641 -0.008677 -0.016331 -0.053191 0.005215 5 H -0.011487 0.004711 -0.005288 0.000464 -0.000165 -0.001211 6 H 0.004711 -0.010679 0.002106 0.000388 -0.000109 -0.000542 7 H 0.625247 -0.043450 0.000464 -0.005288 -0.001211 -0.000165 8 H -0.043450 0.601474 0.000388 0.002106 -0.000542 -0.000109 9 C 0.000464 0.000388 4.925826 0.511383 0.000944 -0.008925 10 C -0.005288 0.002106 0.511383 4.925827 -0.008925 0.000944 11 H -0.001211 -0.000542 0.000944 -0.008925 0.610156 -0.000003 12 H -0.000165 -0.000109 -0.008925 0.000944 -0.000003 0.610155 13 C 0.003489 -0.005806 -0.027138 -0.014278 -0.038391 0.007059 14 H -0.000185 -0.000064 0.000247 0.000046 -0.007911 -0.000146 15 C 0.000899 0.001827 -0.014278 -0.027139 0.007059 -0.038391 16 H 0.000016 -0.000002 0.000046 0.000247 -0.000146 -0.007911 17 O 0.000142 -0.000024 -0.040897 0.232651 0.000694 -0.000014 18 O -0.000004 -0.000001 0.232650 -0.040897 -0.000014 0.000694 19 H -0.000511 0.000014 0.363412 -0.045551 -0.000045 0.000007 20 H 0.007912 -0.000275 -0.045551 0.363412 0.000007 -0.000045 21 C -0.000011 0.000000 -0.062514 -0.062514 -0.000074 -0.000074 22 H -0.000001 0.000000 0.005086 0.005086 0.000003 0.000003 23 H 0.000001 0.000000 0.005053 0.005053 0.000000 0.000000 13 14 15 16 17 18 1 C -0.030117 -0.000116 -0.024796 0.005622 0.000172 0.000367 2 C -0.040452 0.005863 0.567559 -0.049076 -0.000063 -0.020446 3 C 0.567560 -0.049076 -0.040452 0.005863 -0.020445 -0.000063 4 C -0.024796 0.005622 -0.030117 -0.000116 0.000367 0.000172 5 H 0.000899 0.000016 0.003489 -0.000185 -0.000004 0.000142 6 H 0.001827 -0.000002 -0.005806 -0.000064 -0.000001 -0.000024 7 H 0.003489 -0.000185 0.000899 0.000016 0.000142 -0.000004 8 H -0.005806 -0.000064 0.001827 -0.000002 -0.000024 -0.000001 9 C -0.027138 0.000247 -0.014278 0.000046 -0.040897 0.232650 10 C -0.014278 0.000046 -0.027139 0.000247 0.232651 -0.040897 11 H -0.038391 -0.007911 0.007059 -0.000146 0.000694 -0.000014 12 H 0.007059 -0.000146 -0.038391 -0.007911 -0.000014 0.000694 13 C 4.863740 0.366954 0.513841 -0.050070 0.001624 0.002495 14 H 0.366954 0.612034 -0.050070 -0.007056 0.000455 -0.000013 15 C 0.513841 -0.050070 4.863741 0.366954 0.002495 0.001624 16 H -0.050070 -0.007056 0.366954 0.612034 -0.000013 0.000455 17 O 0.001624 0.000455 0.002495 -0.000013 8.198868 -0.046016 18 O 0.002495 -0.000013 0.001624 0.000455 -0.046016 8.198871 19 H 0.001155 0.000012 -0.000241 -0.000105 0.002095 -0.034866 20 H -0.000242 -0.000105 0.001155 0.000012 -0.034866 0.002095 21 C 0.002093 0.000109 0.002094 0.000109 0.265670 0.265669 22 H -0.000027 0.000088 -0.000027 0.000088 -0.034081 -0.034081 23 H 0.000173 0.000002 0.000173 0.000002 -0.050471 -0.050471 19 20 21 22 23 1 C -0.002066 0.000177 0.000003 -0.000003 0.000003 2 C -0.025385 0.001566 0.001062 0.000223 -0.000104 3 C 0.001566 -0.025385 0.001062 0.000223 -0.000104 4 C 0.000177 -0.002066 0.000003 -0.000003 0.000003 5 H 0.007912 -0.000511 -0.000011 -0.000001 0.000001 6 H -0.000275 0.000014 0.000000 0.000000 0.000000 7 H -0.000511 0.007912 -0.000011 -0.000001 0.000001 8 H 0.000014 -0.000275 0.000000 0.000000 0.000000 9 C 0.363412 -0.045551 -0.062514 0.005086 0.005053 10 C -0.045551 0.363412 -0.062514 0.005086 0.005053 11 H -0.000045 0.000007 -0.000074 0.000003 0.000000 12 H 0.000007 -0.000045 -0.000074 0.000003 0.000000 13 C 0.001155 -0.000242 0.002093 -0.000027 0.000173 14 H 0.000012 -0.000105 0.000109 0.000088 0.000002 15 C -0.000241 0.001155 0.002094 -0.000027 0.000173 16 H -0.000105 0.000012 0.000109 0.000088 0.000002 17 O 0.002095 -0.034866 0.265670 -0.034081 -0.050471 18 O -0.034866 0.002095 0.265669 -0.034081 -0.050471 19 H 0.566950 -0.000242 0.005511 -0.000316 0.000721 20 H -0.000242 0.566950 0.005511 -0.000316 0.000721 21 C 0.005511 0.005511 4.653401 0.370048 0.344924 22 H -0.000316 -0.000316 0.370048 0.603075 -0.067647 23 H 0.000721 0.000721 0.344924 -0.067647 0.685954 Mulliken charges: 1 1 C -0.278294 2 C -0.147908 3 C -0.147908 4 C -0.278294 5 H 0.127345 6 H 0.149026 7 H 0.127345 8 H 0.149026 9 C 0.078411 10 C 0.078410 11 H 0.124724 12 H 0.124724 13 C -0.101593 14 H 0.123298 15 C -0.101593 16 H 0.123298 17 O -0.478337 18 O -0.478338 19 H 0.160069 20 H 0.160069 21 C 0.207926 22 H 0.152578 23 H 0.126015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001922 2 C -0.023184 3 C -0.023184 4 C -0.001922 9 C 0.238480 10 C 0.238479 13 C 0.021705 15 C 0.021705 17 O -0.478337 18 O -0.478338 21 C 0.486518 APT charges: 1 1 C -0.928965 2 C -0.547896 3 C -0.547897 4 C -0.928964 5 H 0.388679 6 H 0.582115 7 H 0.388676 8 H 0.582117 9 C -0.367710 10 C -0.367715 11 H 0.474792 12 H 0.474791 13 C -0.457300 14 H 0.484418 15 C -0.457301 16 H 0.484417 17 O -0.293029 18 O -0.293031 19 H 0.471990 20 H 0.471991 21 C -0.634925 22 H 0.467187 23 H 0.553560 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041829 2 C -0.073106 3 C -0.073104 4 C 0.041829 9 C 0.104280 10 C 0.104276 13 C 0.027118 15 C 0.027116 17 O -0.293029 18 O -0.293031 21 C 0.385822 Electronic spatial extent (au): = 1485.1497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0000 XZ= 2.8242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7692 YYY= 0.0000 ZZZ= -0.9040 XYY= -4.0792 XXY= 0.0001 XXZ= 0.4501 XZZ= 11.0206 YZZ= 0.0000 YYZ= -2.8064 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8803 YYYY= -453.5189 ZZZZ= -374.8198 XXXY= 0.0003 XXXZ= 18.8571 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 10.3961 ZZZY= 0.0001 XXYY= -281.2181 XXZZ= -255.2237 YYZZ= -134.5003 XXYZ= -0.0002 YYXZ= 1.1865 ZZXY= 0.0000 N-N= 6.491478283017D+02 E-N=-2.463403422247D+03 KE= 4.958692881991D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026201 2 O -19.168145 29.026418 3 O -10.286020 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887771 8 O -10.184998 15.891302 9 O -10.184983 15.885114 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290468 13 O -1.006406 2.783781 14 O -0.830583 1.393775 15 O -0.761099 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511906 18 O -0.641462 1.871425 19 O -0.607850 1.696618 20 O -0.606735 1.505271 21 O -0.585295 1.405904 22 O -0.528810 1.344193 23 O -0.500669 1.235645 24 O -0.494693 0.988539 25 O -0.470843 1.372461 26 O -0.453094 1.129711 27 O -0.451443 1.558045 28 O -0.439882 1.455841 29 O -0.408474 1.373782 30 O -0.397518 1.222881 31 O -0.388483 1.335192 32 O -0.379531 1.738072 33 O -0.362682 1.577282 34 O -0.351210 2.030389 35 O -0.345827 1.372141 36 O -0.328501 2.080125 37 O -0.322521 1.474667 38 O -0.317248 1.376125 39 O -0.274648 1.485707 40 O -0.196482 1.364460 41 O -0.190516 1.731264 42 V -0.004620 1.485932 43 V 0.015432 1.609500 44 V 0.081002 0.915248 45 V 0.109309 1.687709 46 V 0.112676 1.183765 47 V 0.119650 0.934082 48 V 0.130578 1.027786 49 V 0.133834 1.168540 50 V 0.145665 1.769716 51 V 0.154505 1.476265 52 V 0.169648 1.340511 53 V 0.171651 1.165970 54 V 0.175192 1.480699 55 V 0.180017 1.673963 56 V 0.197235 1.280013 57 V 0.202998 1.210213 58 V 0.212508 2.247443 59 V 0.242898 1.377322 60 V 0.243185 1.426398 61 V 0.247893 1.298381 62 V 0.305768 1.659867 63 V 0.317430 1.461582 64 V 0.328670 1.784394 65 V 0.375845 2.420547 66 V 0.435525 1.974861 67 V 0.470780 1.836070 68 V 0.482678 1.849506 69 V 0.487318 1.723754 70 V 0.505736 1.943597 71 V 0.530408 2.089102 72 V 0.534098 2.108768 73 V 0.546822 2.682768 74 V 0.570172 2.010600 75 V 0.573647 2.105146 76 V 0.582500 1.892899 77 V 0.582920 2.333195 78 V 0.605967 2.037509 79 V 0.626449 1.941505 80 V 0.646685 2.544748 81 V 0.651716 2.585749 82 V 0.680284 2.396480 83 V 0.691771 2.207455 84 V 0.725479 2.419980 85 V 0.738150 2.502926 86 V 0.747106 2.102214 87 V 0.763058 2.595418 88 V 0.804860 2.689972 89 V 0.813029 2.493357 90 V 0.824739 2.636232 91 V 0.835676 2.550320 92 V 0.847816 2.543837 93 V 0.849114 2.717498 94 V 0.859115 2.467532 95 V 0.866605 2.758926 96 V 0.882300 2.477141 97 V 0.888054 2.763389 98 V 0.891082 2.716572 99 V 0.897251 2.421031 100 V 0.904017 2.640412 101 V 0.919499 2.645896 102 V 0.950552 2.581710 103 V 0.962275 2.723180 104 V 0.973370 2.502660 105 V 0.985603 2.701793 106 V 1.011356 2.626864 107 V 1.053439 2.444078 108 V 1.076119 2.863417 109 V 1.120433 2.670323 110 V 1.129674 2.448769 111 V 1.140317 2.491335 112 V 1.148109 2.912327 113 V 1.199615 2.731653 114 V 1.202988 2.409996 115 V 1.251519 2.443009 116 V 1.289973 2.614693 117 V 1.314327 3.088214 118 V 1.329330 2.513772 119 V 1.399916 2.550917 120 V 1.415036 2.593791 121 V 1.441400 2.613818 122 V 1.462978 2.614752 123 V 1.486728 2.665685 124 V 1.533139 2.751279 125 V 1.563868 2.815553 126 V 1.584149 2.784678 127 V 1.629002 2.826461 128 V 1.644026 2.794674 129 V 1.679852 2.875085 130 V 1.732425 2.883881 131 V 1.746844 2.873349 132 V 1.759801 3.108725 133 V 1.792161 3.008150 134 V 1.857995 3.081152 135 V 1.870894 3.167637 136 V 1.893815 3.375206 137 V 1.898637 3.266027 138 V 1.944174 3.272837 139 V 1.961285 3.454028 140 V 1.963134 3.439938 141 V 1.988868 3.731243 142 V 2.013163 3.677570 143 V 2.015462 3.676386 144 V 2.023242 3.500488 145 V 2.059258 3.569056 146 V 2.077818 3.498400 147 V 2.098817 3.469750 148 V 2.113565 3.535466 149 V 2.181231 3.674440 150 V 2.183725 3.631555 151 V 2.237845 3.551368 152 V 2.261895 3.625859 153 V 2.278226 3.580938 154 V 2.279629 3.533981 155 V 2.316285 3.724501 156 V 2.318615 3.591504 157 V 2.372399 3.754122 158 V 2.414593 3.847201 159 V 2.448604 3.809397 160 V 2.459893 3.794915 161 V 2.464063 3.874413 162 V 2.482329 3.840160 163 V 2.510893 4.035287 164 V 2.550408 3.953408 165 V 2.590777 4.382845 166 V 2.633655 4.414813 167 V 2.648749 4.252936 168 V 2.674129 4.230541 169 V 2.691906 4.389540 170 V 2.701511 4.314826 171 V 2.754759 4.306827 172 V 2.767591 4.287606 173 V 2.803461 4.638541 174 V 2.888683 4.501861 175 V 2.896748 4.660082 176 V 2.943394 4.756896 177 V 3.132758 4.935425 178 V 3.137585 4.878524 179 V 4.011881 10.923887 180 V 4.124321 10.774094 181 V 4.127734 10.127352 182 V 4.223121 10.317901 183 V 4.288361 10.231835 184 V 4.360765 10.435642 185 V 4.379914 10.329782 186 V 4.448625 10.394576 187 V 4.509003 10.502704 188 V 4.603261 10.567488 189 V 4.870960 11.529688 Total kinetic energy from orbitals= 4.958692881991D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.474 0.000 176.000 -16.889 0.000 166.126 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000118 0.000000118 -0.000001049 2 6 0.000000073 -0.000000094 -0.000000493 3 6 0.000000209 -0.000000086 -0.000000227 4 6 0.000000065 0.000000247 -0.000000586 5 1 0.000000972 -0.000000111 -0.000000802 6 1 0.000000465 0.000000048 -0.000001772 7 1 0.000001027 -0.000000006 -0.000001150 8 1 0.000000392 -0.000000088 -0.000001745 9 6 0.000000717 -0.000000226 0.000001135 10 6 0.000000490 0.000000436 0.000000301 11 1 -0.000000271 -0.000000274 -0.000000406 12 1 -0.000000200 -0.000000017 -0.000000424 13 6 -0.000000976 0.000000461 -0.000000095 14 1 -0.000001392 -0.000000096 -0.000000274 15 6 -0.000001133 -0.000000100 -0.000000573 16 1 -0.000001250 -0.000000032 -0.000000057 17 8 -0.000000543 0.000000670 0.000000889 18 8 0.000000394 0.000000566 0.000001044 19 1 0.000000983 -0.000000091 0.000000275 20 1 0.000000925 -0.000000102 0.000000439 21 6 -0.000000601 -0.000000992 0.000002271 22 1 -0.000000707 -0.000000044 0.000001406 23 1 0.000000478 -0.000000187 0.000001892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002271 RMS 0.000000759 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000776 RMS 0.000000117 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17379 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35380 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R5 R9 D71 D73 D83 1 0.54416 0.54416 0.15998 -0.15998 -0.14212 D77 D56 D31 D3 D43 1 0.14212 -0.12527 0.12527 -0.11899 0.11899 RFO step: Lambda0=1.647466885D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R2 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R3 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R4 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R5 4.34832 0.00000 0.00000 0.00000 0.00000 4.34832 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 4.34832 0.00000 0.00000 0.00000 0.00000 4.34832 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 4.42199 0.00000 0.00000 0.00000 0.00000 4.42199 R15 4.42200 0.00000 0.00000 -0.00001 -0.00001 4.42199 R16 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R17 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R18 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R23 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R24 2.68439 0.00000 0.00000 0.00000 0.00000 2.68440 R25 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R26 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R27 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A2 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A3 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A4 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A5 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A6 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A7 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A8 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A9 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A10 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A11 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A12 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A13 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A14 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A15 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A16 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A17 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A18 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A19 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A22 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A23 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A24 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A25 1.77311 0.00000 0.00000 0.00000 0.00000 1.77312 A26 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A27 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A28 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A29 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A30 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A31 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A32 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A33 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A34 1.78484 0.00000 0.00000 0.00000 0.00000 1.78483 A35 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A36 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A37 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A38 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A39 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A40 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A41 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A42 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A43 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A44 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A45 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A46 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A47 1.81541 0.00000 0.00000 -0.00001 -0.00001 1.81541 A48 1.81540 0.00000 0.00000 0.00001 0.00001 1.81541 A49 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A50 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A51 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A52 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A53 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A54 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.21342 0.00000 0.00000 -0.00001 -0.00001 -1.21342 D2 -3.00533 0.00000 0.00000 -0.00001 -0.00001 -3.00534 D3 0.55048 0.00000 0.00000 -0.00001 -0.00001 0.55048 D4 0.96153 0.00000 0.00000 -0.00001 -0.00001 0.96153 D5 -0.83038 0.00000 0.00000 -0.00001 -0.00001 -0.83039 D6 2.72543 0.00000 0.00000 -0.00001 -0.00001 2.72543 D7 2.96121 0.00000 0.00000 -0.00001 -0.00001 2.96120 D8 1.16929 0.00000 0.00000 -0.00001 -0.00001 1.16928 D9 -1.55808 0.00000 0.00000 -0.00001 -0.00001 -1.55809 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.16731 0.00000 0.00000 0.00001 0.00001 2.16732 D12 -2.09733 0.00000 0.00000 0.00001 0.00001 -2.09732 D13 -2.16733 0.00000 0.00000 0.00001 0.00001 -2.16732 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 2.01854 0.00000 0.00000 0.00001 0.00001 2.01855 D16 2.09731 0.00000 0.00000 0.00001 0.00001 2.09732 D17 -2.01856 0.00000 0.00000 0.00001 0.00001 -2.01855 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 -0.61981 0.00000 0.00000 0.00001 0.00001 -0.61980 D20 1.57370 0.00000 0.00000 0.00001 0.00001 1.57371 D21 -2.64957 0.00000 0.00000 0.00001 0.00001 -2.64956 D22 1.12707 0.00000 0.00000 -0.00001 -0.00001 1.12706 D23 3.12503 0.00000 0.00000 -0.00001 -0.00001 3.12502 D24 -1.11974 0.00000 0.00000 -0.00001 -0.00001 -1.11975 D25 -3.11064 0.00000 0.00000 -0.00001 -0.00001 -3.11066 D26 -1.11269 0.00000 0.00000 -0.00001 -0.00001 -1.11270 D27 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D28 -0.99650 0.00000 0.00000 -0.00001 -0.00001 -0.99651 D29 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D30 3.03988 0.00000 0.00000 -0.00001 -0.00001 3.03987 D31 -0.58096 0.00000 0.00000 0.00000 0.00000 -0.58096 D32 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D33 1.15235 0.00000 0.00000 0.00000 0.00000 1.15234 D34 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D35 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D36 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D37 1.21343 0.00000 0.00000 0.00000 0.00000 1.21342 D38 -0.96152 0.00000 0.00000 0.00000 0.00000 -0.96153 D39 -2.96119 0.00000 0.00000 0.00000 0.00000 -2.96120 D40 3.00535 0.00000 0.00000 -0.00001 -0.00001 3.00534 D41 0.83039 0.00000 0.00000 0.00000 0.00000 0.83039 D42 -1.16928 0.00000 0.00000 -0.00001 -0.00001 -1.16928 D43 -0.55047 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D44 -2.72542 0.00000 0.00000 -0.00001 -0.00001 -2.72543 D45 1.55810 0.00000 0.00000 -0.00001 -0.00001 1.55809 D46 -1.12705 0.00000 0.00000 -0.00001 -0.00001 -1.12706 D47 -3.12501 0.00000 0.00000 -0.00001 -0.00001 -3.12502 D48 1.11976 0.00000 0.00000 -0.00001 -0.00001 1.11975 D49 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D50 1.11271 0.00000 0.00000 -0.00001 -0.00001 1.11270 D51 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D52 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D53 -1.00144 0.00000 0.00000 -0.00001 -0.00001 -1.00145 D54 -3.03985 0.00000 0.00000 -0.00001 -0.00001 -3.03987 D55 -2.81018 0.00000 0.00000 0.00000 0.00000 -2.81018 D56 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D57 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D58 -1.15234 0.00000 0.00000 0.00000 0.00000 -1.15234 D59 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D60 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D61 -1.57372 0.00000 0.00000 0.00001 0.00001 -1.57371 D62 0.61979 0.00000 0.00000 0.00001 0.00001 0.61980 D63 2.64955 0.00000 0.00000 0.00001 0.00001 2.64956 D64 -0.34148 0.00000 0.00000 -0.00002 -0.00002 -0.34149 D65 0.34151 0.00000 0.00000 -0.00002 -0.00002 0.34149 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 1.91793 0.00000 0.00000 0.00001 0.00001 1.91794 D68 -1.77286 0.00000 0.00000 0.00001 0.00001 -1.77285 D69 -1.91795 0.00000 0.00000 0.00001 0.00001 -1.91794 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D71 2.59239 0.00000 0.00000 0.00001 0.00001 2.59239 D72 1.77284 0.00000 0.00000 0.00001 0.00001 1.77285 D73 -2.59240 0.00000 0.00000 0.00001 0.00001 -2.59239 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 -2.16064 0.00000 0.00000 -0.00001 -0.00001 -2.16065 D76 -0.18716 0.00000 0.00000 -0.00001 -0.00001 -0.18717 D77 2.47175 0.00000 0.00000 -0.00001 -0.00001 2.47174 D78 0.64756 0.00000 0.00000 0.00001 0.00001 0.64757 D79 -1.28042 0.00000 0.00000 0.00001 0.00001 -1.28041 D80 2.44532 0.00000 0.00000 0.00001 0.00001 2.44533 D81 2.16066 0.00000 0.00000 0.00000 0.00000 2.16065 D82 0.18717 0.00000 0.00000 0.00000 0.00000 0.18717 D83 -2.47174 0.00000 0.00000 0.00000 0.00000 -2.47174 D84 -0.64758 0.00000 0.00000 0.00001 0.00001 -0.64757 D85 1.28040 0.00000 0.00000 0.00001 0.00001 1.28041 D86 -2.44534 0.00000 0.00000 0.00001 0.00001 -2.44533 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D89 -2.89299 0.00000 0.00000 0.00000 0.00000 -2.89298 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.30144 0.00000 0.00000 0.00000 0.00000 -0.30144 D92 -2.37603 0.00000 0.00000 0.00000 0.00000 -2.37604 D93 1.78325 0.00000 0.00000 0.00000 0.00000 1.78325 D94 0.30143 0.00000 0.00000 0.00001 0.00001 0.30144 D95 2.37603 0.00000 0.00000 0.00001 0.00001 2.37604 D96 -1.78325 0.00000 0.00000 0.00001 0.00001 -1.78325 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.024611D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5577 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,9) 2.301 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,15) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,10) 2.301 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,13) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0983 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,19) 2.34 -DE/DX = 0.0 ! ! R15 R(7,20) 2.34 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3834 -DE/DX = 0.0 ! ! R17 R(9,18) 1.3929 -DE/DX = 0.0 ! ! R18 R(9,19) 1.0814 -DE/DX = 0.0 ! ! R19 R(10,17) 1.3929 -DE/DX = 0.0 ! ! R20 R(10,20) 1.0814 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0871 -DE/DX = 0.0 ! ! R22 R(13,15) 1.4114 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R24 R(17,21) 1.4205 -DE/DX = 0.0 ! ! R25 R(18,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8254 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.1649 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.0581 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.9627 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.1841 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.3238 -DE/DX = 0.0 ! ! A7 A(1,2,9) 94.1906 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.9486 -DE/DX = 0.0 ! ! A9 A(1,2,15) 120.6689 -DE/DX = 0.0 ! ! A10 A(9,2,12) 99.4804 -DE/DX = 0.0 ! ! A11 A(9,2,15) 97.3165 -DE/DX = 0.0 ! ! A12 A(12,2,15) 119.0005 -DE/DX = 0.0 ! ! A13 A(4,3,10) 94.1906 -DE/DX = 0.0 ! ! A14 A(4,3,11) 115.9486 -DE/DX = 0.0 ! ! A15 A(4,3,13) 120.669 -DE/DX = 0.0 ! ! A16 A(10,3,11) 99.4805 -DE/DX = 0.0 ! ! A17 A(10,3,13) 97.3161 -DE/DX = 0.0 ! ! A18 A(11,3,13) 119.0005 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8254 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.9629 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.1841 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.1648 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.0581 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.3237 -DE/DX = 0.0 ! ! A25 A(1,5,19) 101.592 -DE/DX = 0.0 ! ! A26 A(4,7,20) 101.5923 -DE/DX = 0.0 ! ! A27 A(2,9,10) 107.0504 -DE/DX = 0.0 ! ! A28 A(2,9,18) 102.2632 -DE/DX = 0.0 ! ! A29 A(2,9,19) 88.5824 -DE/DX = 0.0 ! ! A30 A(10,9,18) 108.9512 -DE/DX = 0.0 ! ! A31 A(10,9,19) 127.2475 -DE/DX = 0.0 ! ! A32 A(18,9,19) 116.4617 -DE/DX = 0.0 ! ! A33 A(3,10,9) 107.0505 -DE/DX = 0.0 ! ! A34 A(3,10,17) 102.2636 -DE/DX = 0.0 ! ! A35 A(3,10,20) 88.582 -DE/DX = 0.0 ! ! A36 A(9,10,17) 108.9511 -DE/DX = 0.0 ! ! A37 A(9,10,20) 127.2475 -DE/DX = 0.0 ! ! A38 A(17,10,20) 116.4617 -DE/DX = 0.0 ! ! A39 A(3,13,14) 120.1309 -DE/DX = 0.0 ! ! A40 A(3,13,15) 118.5412 -DE/DX = 0.0 ! ! A41 A(14,13,15) 119.7621 -DE/DX = 0.0 ! ! A42 A(2,15,13) 118.5412 -DE/DX = 0.0 ! ! A43 A(2,15,16) 120.131 -DE/DX = 0.0 ! ! A44 A(13,15,16) 119.7621 -DE/DX = 0.0 ! ! A45 A(10,17,21) 105.8376 -DE/DX = 0.0 ! ! A46 A(9,18,21) 105.8375 -DE/DX = 0.0 ! ! A47 A(5,19,9) 104.0155 -DE/DX = 0.0 ! ! A48 A(7,20,10) 104.0148 -DE/DX = 0.0 ! ! A49 A(17,21,18) 107.2923 -DE/DX = 0.0 ! ! A50 A(17,21,22) 109.5611 -DE/DX = 0.0 ! ! A51 A(17,21,23) 109.8904 -DE/DX = 0.0 ! ! A52 A(18,21,22) 109.5611 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.8904 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -69.5237 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -172.1929 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 31.5404 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 55.0918 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -47.5775 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 156.1558 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 169.6646 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 66.9953 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -89.2714 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0006 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.1776 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.168 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.1789 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0007 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 115.6537 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.1668 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -115.6551 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0006 -DE/DX = 0.0 ! ! D19 D(2,1,5,19) -35.5122 -DE/DX = 0.0 ! ! D20 D(4,1,5,19) 90.1665 -DE/DX = 0.0 ! ! D21 D(6,1,5,19) -151.8091 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) 64.5764 -DE/DX = 0.0 ! ! D23 D(1,2,9,18) 179.0509 -DE/DX = 0.0 ! ! D24 D(1,2,9,19) -64.1563 -DE/DX = 0.0 ! ! D25 D(12,2,9,10) -178.2268 -DE/DX = 0.0 ! ! D26 D(12,2,9,18) -63.7523 -DE/DX = 0.0 ! ! D27 D(12,2,9,19) 53.0405 -DE/DX = 0.0 ! ! D28 D(15,2,9,10) -57.0952 -DE/DX = 0.0 ! ! D29 D(15,2,9,18) 57.3793 -DE/DX = 0.0 ! ! D30 D(15,2,9,19) 174.1721 -DE/DX = 0.0 ! ! D31 D(1,2,15,13) -33.2866 -DE/DX = 0.0 ! ! D32 D(1,2,15,16) 161.0115 -DE/DX = 0.0 ! ! D33 D(9,2,15,13) 66.0246 -DE/DX = 0.0 ! ! D34 D(9,2,15,16) -99.6774 -DE/DX = 0.0 ! ! D35 D(12,2,15,13) 171.1564 -DE/DX = 0.0 ! ! D36 D(12,2,15,16) 5.4544 -DE/DX = 0.0 ! ! D37 D(10,3,4,1) 69.5242 -DE/DX = 0.0 ! ! D38 D(10,3,4,7) -55.0913 -DE/DX = 0.0 ! ! D39 D(10,3,4,8) -169.664 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 172.1936 -DE/DX = 0.0 ! ! D41 D(11,3,4,7) 47.5781 -DE/DX = 0.0 ! ! D42 D(11,3,4,8) -66.9946 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -31.5394 -DE/DX = 0.0 ! ! D44 D(13,3,4,7) -156.155 -DE/DX = 0.0 ! ! D45 D(13,3,4,8) 89.2724 -DE/DX = 0.0 ! ! D46 D(4,3,10,9) -64.5751 -DE/DX = 0.0 ! ! D47 D(4,3,10,17) -179.0497 -DE/DX = 0.0 ! ! D48 D(4,3,10,20) 64.1576 -DE/DX = 0.0 ! ! D49 D(11,3,10,9) 178.2281 -DE/DX = 0.0 ! ! D50 D(11,3,10,17) 63.7535 -DE/DX = 0.0 ! ! D51 D(11,3,10,20) -53.0392 -DE/DX = 0.0 ! ! D52 D(13,3,10,9) 57.0965 -DE/DX = 0.0 ! ! D53 D(13,3,10,17) -57.3781 -DE/DX = 0.0 ! ! D54 D(13,3,10,20) -174.1708 -DE/DX = 0.0 ! ! D55 D(4,3,13,14) -161.0117 -DE/DX = 0.0 ! ! D56 D(4,3,13,15) 33.2865 -DE/DX = 0.0 ! ! D57 D(10,3,13,14) 99.6773 -DE/DX = 0.0 ! ! D58 D(10,3,13,15) -66.0245 -DE/DX = 0.0 ! ! D59 D(11,3,13,14) -5.4544 -DE/DX = 0.0 ! ! D60 D(11,3,13,15) -171.1562 -DE/DX = 0.0 ! ! D61 D(1,4,7,20) -90.1674 -DE/DX = 0.0 ! ! D62 D(3,4,7,20) 35.5113 -DE/DX = 0.0 ! ! D63 D(8,4,7,20) 151.8081 -DE/DX = 0.0 ! ! D64 D(1,5,19,9) -19.5651 -DE/DX = 0.0 ! ! D65 D(4,7,20,10) 19.567 -DE/DX = 0.0 ! ! D66 D(2,9,10,3) -0.0008 -DE/DX = 0.0 ! ! D67 D(2,9,10,17) 109.8894 -DE/DX = 0.0 ! ! D68 D(2,9,10,20) -101.5774 -DE/DX = 0.0 ! ! D69 D(18,9,10,3) -109.8904 -DE/DX = 0.0 ! ! D70 D(18,9,10,17) -0.0003 -DE/DX = 0.0 ! ! D71 D(18,9,10,20) 148.5329 -DE/DX = 0.0 ! ! D72 D(19,9,10,3) 101.5762 -DE/DX = 0.0 ! ! D73 D(19,9,10,17) -148.5336 -DE/DX = 0.0 ! ! D74 D(19,9,10,20) -0.0004 -DE/DX = 0.0 ! ! D75 D(2,9,18,21) -123.7958 -DE/DX = 0.0 ! ! D76 D(10,9,18,21) -10.7235 -DE/DX = 0.0 ! ! D77 D(19,9,18,21) 141.6208 -DE/DX = 0.0 ! ! D78 D(2,9,19,5) 37.1027 -DE/DX = 0.0 ! ! D79 D(10,9,19,5) -73.3626 -DE/DX = 0.0 ! ! D80 D(18,9,19,5) 140.1064 -DE/DX = 0.0 ! ! D81 D(3,10,17,21) 123.7965 -DE/DX = 0.0 ! ! D82 D(9,10,17,21) 10.724 -DE/DX = 0.0 ! ! D83 D(20,10,17,21) -141.6202 -DE/DX = 0.0 ! ! D84 D(3,10,20,7) -37.1036 -DE/DX = 0.0 ! ! D85 D(9,10,20,7) 73.3615 -DE/DX = 0.0 ! ! D86 D(17,10,20,7) -140.1076 -DE/DX = 0.0 ! ! D87 D(3,13,15,2) -0.0002 -DE/DX = 0.0 ! ! D88 D(3,13,15,16) 165.7558 -DE/DX = 0.0 ! ! D89 D(14,13,15,2) -165.756 -DE/DX = 0.0 ! ! D90 D(14,13,15,16) 0.0 -DE/DX = 0.0 ! ! D91 D(10,17,21,18) -17.271 -DE/DX = 0.0 ! ! D92 D(10,17,21,22) -136.1366 -DE/DX = 0.0 ! ! D93 D(10,17,21,23) 102.1728 -DE/DX = 0.0 ! ! D94 D(9,18,21,17) 17.2708 -DE/DX = 0.0 ! ! D95 D(9,18,21,22) 136.1364 -DE/DX = 0.0 ! ! D96 D(9,18,21,23) -102.173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082746 -0.778846 -0.707338 2 6 0 -1.102826 -1.366390 0.286972 3 6 0 -1.102842 1.366395 0.286939 4 6 0 -2.082749 0.778815 -0.707363 5 1 0 -1.882846 -1.171798 -1.713289 6 1 0 -3.087785 -1.139889 -0.448997 7 1 0 -1.882839 1.171738 -1.713323 8 1 0 -3.087792 1.139863 -0.449045 9 6 0 0.755789 -0.691703 -0.889930 10 6 0 0.755789 0.691697 -0.889934 11 1 0 -0.964005 2.445341 0.238333 12 1 0 -0.963976 -2.445335 0.238391 13 6 0 -0.813623 0.705735 1.466744 14 1 0 -0.370332 1.245373 2.299824 15 6 0 -0.813613 -0.705699 1.466761 16 1 0 -0.370314 -1.245311 2.299853 17 8 0 1.797158 1.144046 -0.083095 18 8 0 1.797162 -1.144049 -0.083094 19 1 0 0.450587 -1.346234 -1.694836 20 1 0 0.450593 1.346224 -1.694846 21 6 0 2.587458 0.000002 0.207535 22 1 0 2.855706 0.000003 1.267695 23 1 0 3.494628 0.000004 -0.422562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514630 0.000000 3 C 2.559464 2.732785 0.000000 4 C 1.557661 2.559464 1.514630 0.000000 5 H 1.098321 2.155769 3.324416 2.203801 0.000000 6 H 1.098724 2.129088 3.280710 2.181347 1.746806 7 H 2.203803 3.324409 2.155768 1.098321 2.343536 8 H 2.181348 3.280719 2.129088 1.098724 2.897237 9 C 2.845736 2.301033 3.012523 3.202039 2.805496 10 C 3.202049 3.012520 2.301034 2.845737 3.333605 11 H 3.541364 3.814568 1.088927 2.218837 4.211507 12 H 2.218836 1.088927 3.814568 3.541362 2.505050 13 C 2.922548 2.401916 1.382772 2.518484 3.844604 14 H 4.009096 3.377784 2.145442 3.491879 4.922955 15 C 2.518483 1.382772 2.401917 2.922551 3.387215 16 H 3.491878 2.145443 3.377785 4.009098 4.289343 17 O 4.375025 3.853459 2.931956 3.946743 4.643608 18 O 3.946738 2.931947 3.853476 4.375023 4.025017 19 H 2.777563 2.518146 3.701207 3.450902 2.340017 20 H 3.450928 3.701214 2.518142 2.777570 3.433033 21 C 4.822282 3.935929 3.935943 4.822284 5.004628 22 H 5.375469 4.301026 4.301048 5.375476 5.719551 23 H 5.638688 4.848407 4.848417 5.638687 5.652992 6 7 8 9 10 6 H 0.000000 7 H 2.897246 0.000000 8 H 2.279752 1.746805 0.000000 9 C 3.894657 3.333579 4.280436 0.000000 10 C 4.280443 2.805489 3.894657 1.383400 0.000000 11 H 4.223356 2.505051 2.585968 3.751228 2.702951 12 H 2.585973 4.211498 4.223364 2.702947 3.751224 13 C 3.499743 3.387212 3.005089 3.157499 2.831463 14 H 4.542031 4.289341 3.866782 3.898069 3.427720 15 C 3.005080 3.844600 3.499757 2.831468 3.157491 16 H 3.866774 4.922950 4.542046 3.427726 3.898057 17 O 5.404897 4.025020 4.898640 2.259515 1.392860 18 O 4.898633 4.643589 5.404901 1.392860 2.259516 19 H 3.756963 3.432987 4.500311 1.081403 2.212279 20 H 4.500335 2.340020 3.756963 2.212280 1.081403 21 C 5.825699 5.004619 5.825705 2.244526 2.244525 22 H 6.290586 5.719549 6.290600 3.089248 3.089248 23 H 6.680435 5.652979 6.680437 2.863238 2.863235 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.134909 3.385365 0.000000 14 H 2.458072 4.268869 1.087078 0.000000 15 C 3.385366 2.134909 1.411434 2.167296 0.000000 16 H 4.268869 2.458072 2.167296 2.490684 1.087077 17 O 3.069317 4.539920 3.067620 3.222822 3.555241 18 O 4.539943 3.069296 3.555263 4.010694 3.067629 19 H 4.484892 2.635598 3.975474 4.831940 3.464705 20 H 2.635588 4.484900 3.464696 4.079397 3.975470 21 C 4.312020 4.311996 3.694728 3.831076 3.694719 22 H 4.650748 4.650711 3.741878 3.608817 3.741864 23 H 5.127949 5.127932 4.756949 4.888788 4.756942 16 17 18 19 20 16 H 0.000000 17 O 4.010661 0.000000 18 O 3.222831 2.288095 0.000000 19 H 4.079412 3.257677 2.109942 0.000000 20 H 4.831932 2.109942 3.257676 2.692458 0.000000 21 C 3.831059 1.420520 1.420523 3.161896 3.161892 22 H 3.608790 2.062521 2.062523 4.046423 4.046422 23 H 4.888776 2.074964 2.074967 3.563316 3.563308 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104527 1.806984 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 -2.082746 -0.778846 -0.707338 2 6 0 -1.102826 -1.366390 0.286972 3 6 0 -1.102842 1.366395 0.286939 4 6 0 -2.082749 0.778815 -0.707363 5 1 0 -1.882846 -1.171798 -1.713289 6 1 0 -3.087785 -1.139889 -0.448997 7 1 0 -1.882839 1.171738 -1.713323 8 1 0 -3.087792 1.139863 -0.449045 9 6 0 0.755789 -0.691703 -0.889930 10 6 0 0.755789 0.691697 -0.889934 11 1 0 -0.964005 2.445341 0.238333 12 1 0 -0.963976 -2.445335 0.238391 13 6 0 -0.813623 0.705735 1.466744 14 1 0 -0.370332 1.245373 2.299824 15 6 0 -0.813613 -0.705699 1.466761 16 1 0 -0.370314 -1.245311 2.299853 17 8 0 1.797158 1.144046 -0.083095 18 8 0 1.797162 -1.144049 -0.083094 19 1 0 0.450587 -1.346234 -1.694836 20 1 0 0.450593 1.346224 -1.694846 21 6 0 2.587458 0.000002 0.207535 22 1 0 2.855706 0.000003 1.267695 23 1 0 3.494628 0.000004 -0.422562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534244 0.9990710 0.9274449 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RB3LYP|6-31G(d)|C9H12O2|JDN15|07-Ma r-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1 |C,-2.082746,-0.778846,-0.707338|C,-1.102826,-1.36639,0.286972|C,-1.10 2842,1.366395,0.286939|C,-2.082749,0.778815,-0.707363|H,-1.882846,-1.1 71798,-1.713289|H,-3.087785,-1.139889,-0.448997|H,-1.882839,1.171738,- 1.713323|H,-3.087792,1.139863,-0.449045|C,0.755789,-0.691703,-0.88993| C,0.755789,0.691697,-0.889934|H,-0.964005,2.445341,0.238333|H,-0.96397 6,-2.445335,0.238391|C,-0.813623,0.705735,1.466744|H,-0.370332,1.24537 3,2.299824|C,-0.813613,-0.705699,1.466761|H,-0.370314,-1.245311,2.2998 53|O,1.797158,1.144046,-0.083095|O,1.797162,-1.144049,-0.083094|H,0.45 0587,-1.346234,-1.694836|H,0.450593,1.346224,-1.694846|C,2.587458,0.00 0002,0.207535|H,2.855706,0.000003,1.267695|H,3.494628,0.000004,-0.4225 62||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=3.992e-009 |RMSF=7.592e-007|Dipole=-0.0502429,0.0000023,-0.4264817|Polar=0.,0.,0. ,0.,0.,0.|Quadrupole=0.3300421,-1.7111736,1.3811315,0.0000312,2.099760 3,-0.0000036|PG=C01 [X(C9H12O2)]||@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 9 minutes 58.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 12:03:08 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\ENDOTSDJ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.082746,-0.778846,-0.707338 C,0,-1.102826,-1.36639,0.286972 C,0,-1.102842,1.366395,0.286939 C,0,-2.082749,0.778815,-0.707363 H,0,-1.882846,-1.171798,-1.713289 H,0,-3.087785,-1.139889,-0.448997 H,0,-1.882839,1.171738,-1.713323 H,0,-3.087792,1.139863,-0.449045 C,0,0.755789,-0.691703,-0.88993 C,0,0.755789,0.691697,-0.889934 H,0,-0.964005,2.445341,0.238333 H,0,-0.963976,-2.445335,0.238391 C,0,-0.813623,0.705735,1.466744 H,0,-0.370332,1.245373,2.299824 C,0,-0.813613,-0.705699,1.466761 H,0,-0.370314,-1.245311,2.299853 O,0,1.797158,1.144046,-0.083095 O,0,1.797162,-1.144049,-0.083094 H,0,0.450587,-1.346234,-1.694836 H,0,0.450593,1.346224,-1.694846 C,0,2.587458,0.000002,0.207535 H,0,2.855706,0.000003,1.267695 H,0,3.494628,0.000004,-0.422562 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5577 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.301 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.301 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.3828 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(5,19) 2.34 calculate D2E/DX2 analytically ! ! R15 R(7,20) 2.34 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3834 calculate D2E/DX2 analytically ! ! R17 R(9,18) 1.3929 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(10,17) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(10,20) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0871 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.4114 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.0871 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8254 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.1649 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.0581 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.9627 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.1841 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.3238 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 94.1906 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 115.9486 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 120.6689 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 99.4804 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 97.3165 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 119.0005 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 94.1906 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 115.9486 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 120.669 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 99.4805 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 97.3161 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 119.0005 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8254 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.9629 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.1841 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.1648 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.0581 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.3237 calculate D2E/DX2 analytically ! ! A25 A(1,5,19) 101.592 calculate D2E/DX2 analytically ! ! A26 A(4,7,20) 101.5923 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 107.0504 calculate D2E/DX2 analytically ! ! A28 A(2,9,18) 102.2632 calculate D2E/DX2 analytically ! ! A29 A(2,9,19) 88.5824 calculate D2E/DX2 analytically ! ! A30 A(10,9,18) 108.9512 calculate D2E/DX2 analytically ! ! A31 A(10,9,19) 127.2475 calculate D2E/DX2 analytically ! ! A32 A(18,9,19) 116.4617 calculate D2E/DX2 analytically ! ! A33 A(3,10,9) 107.0505 calculate D2E/DX2 analytically ! ! A34 A(3,10,17) 102.2636 calculate D2E/DX2 analytically ! ! A35 A(3,10,20) 88.582 calculate D2E/DX2 analytically ! ! A36 A(9,10,17) 108.9511 calculate D2E/DX2 analytically ! ! A37 A(9,10,20) 127.2475 calculate D2E/DX2 analytically ! ! A38 A(17,10,20) 116.4617 calculate D2E/DX2 analytically ! ! A39 A(3,13,14) 120.1309 calculate D2E/DX2 analytically ! ! A40 A(3,13,15) 118.5412 calculate D2E/DX2 analytically ! ! A41 A(14,13,15) 119.7621 calculate D2E/DX2 analytically ! ! A42 A(2,15,13) 118.5412 calculate D2E/DX2 analytically ! ! A43 A(2,15,16) 120.131 calculate D2E/DX2 analytically ! ! A44 A(13,15,16) 119.7621 calculate D2E/DX2 analytically ! ! A45 A(10,17,21) 105.8376 calculate D2E/DX2 analytically ! ! A46 A(9,18,21) 105.8375 calculate D2E/DX2 analytically ! ! A47 A(5,19,9) 104.0155 calculate D2E/DX2 analytically ! ! A48 A(7,20,10) 104.0148 calculate D2E/DX2 analytically ! ! A49 A(17,21,18) 107.2923 calculate D2E/DX2 analytically ! ! A50 A(17,21,22) 109.5611 calculate D2E/DX2 analytically ! ! A51 A(17,21,23) 109.8904 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 109.5611 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.8904 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.5835 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -69.5237 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -172.1929 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 31.5404 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 55.0918 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -47.5775 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 156.1558 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 169.6646 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 66.9953 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) -89.2714 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0006 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.1776 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.168 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -124.1789 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0007 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 115.6537 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.1668 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -115.6551 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0006 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,19) -35.5122 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,19) 90.1665 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,19) -151.8091 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) 64.5764 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,18) 179.0509 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,19) -64.1563 calculate D2E/DX2 analytically ! ! D25 D(12,2,9,10) -178.2268 calculate D2E/DX2 analytically ! ! D26 D(12,2,9,18) -63.7523 calculate D2E/DX2 analytically ! ! D27 D(12,2,9,19) 53.0405 calculate D2E/DX2 analytically ! ! D28 D(15,2,9,10) -57.0952 calculate D2E/DX2 analytically ! ! D29 D(15,2,9,18) 57.3793 calculate D2E/DX2 analytically ! ! D30 D(15,2,9,19) 174.1721 calculate D2E/DX2 analytically ! ! D31 D(1,2,15,13) -33.2866 calculate D2E/DX2 analytically ! ! D32 D(1,2,15,16) 161.0115 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,13) 66.0246 calculate D2E/DX2 analytically ! ! D34 D(9,2,15,16) -99.6774 calculate D2E/DX2 analytically ! ! D35 D(12,2,15,13) 171.1564 calculate D2E/DX2 analytically ! ! D36 D(12,2,15,16) 5.4544 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,1) 69.5242 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,7) -55.0913 calculate D2E/DX2 analytically ! ! D39 D(10,3,4,8) -169.664 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 172.1936 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,7) 47.5781 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,8) -66.9946 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -31.5394 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,7) -156.155 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,8) 89.2724 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,9) -64.5751 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,17) -179.0497 calculate D2E/DX2 analytically ! ! D48 D(4,3,10,20) 64.1576 calculate D2E/DX2 analytically ! ! D49 D(11,3,10,9) 178.2281 calculate D2E/DX2 analytically ! ! D50 D(11,3,10,17) 63.7535 calculate D2E/DX2 analytically ! ! D51 D(11,3,10,20) -53.0392 calculate D2E/DX2 analytically ! ! D52 D(13,3,10,9) 57.0965 calculate D2E/DX2 analytically ! ! D53 D(13,3,10,17) -57.3781 calculate D2E/DX2 analytically ! ! D54 D(13,3,10,20) -174.1708 calculate D2E/DX2 analytically ! ! D55 D(4,3,13,14) -161.0117 calculate D2E/DX2 analytically ! ! D56 D(4,3,13,15) 33.2865 calculate D2E/DX2 analytically ! ! D57 D(10,3,13,14) 99.6773 calculate D2E/DX2 analytically ! ! D58 D(10,3,13,15) -66.0245 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,14) -5.4544 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,15) -171.1562 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,20) -90.1674 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,20) 35.5113 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,20) 151.8081 calculate D2E/DX2 analytically ! ! D64 D(1,5,19,9) -19.5651 calculate D2E/DX2 analytically ! ! D65 D(4,7,20,10) 19.567 calculate D2E/DX2 analytically ! ! D66 D(2,9,10,3) -0.0008 calculate D2E/DX2 analytically ! ! D67 D(2,9,10,17) 109.8894 calculate D2E/DX2 analytically ! ! D68 D(2,9,10,20) -101.5774 calculate D2E/DX2 analytically ! ! D69 D(18,9,10,3) -109.8904 calculate D2E/DX2 analytically ! ! D70 D(18,9,10,17) -0.0003 calculate D2E/DX2 analytically ! ! D71 D(18,9,10,20) 148.5329 calculate D2E/DX2 analytically ! ! D72 D(19,9,10,3) 101.5762 calculate D2E/DX2 analytically ! ! D73 D(19,9,10,17) -148.5336 calculate D2E/DX2 analytically ! ! D74 D(19,9,10,20) -0.0004 calculate D2E/DX2 analytically ! ! D75 D(2,9,18,21) -123.7958 calculate D2E/DX2 analytically ! ! D76 D(10,9,18,21) -10.7235 calculate D2E/DX2 analytically ! ! D77 D(19,9,18,21) 141.6208 calculate D2E/DX2 analytically ! ! D78 D(2,9,19,5) 37.1027 calculate D2E/DX2 analytically ! ! D79 D(10,9,19,5) -73.3626 calculate D2E/DX2 analytically ! ! D80 D(18,9,19,5) 140.1064 calculate D2E/DX2 analytically ! ! D81 D(3,10,17,21) 123.7965 calculate D2E/DX2 analytically ! ! D82 D(9,10,17,21) 10.724 calculate D2E/DX2 analytically ! ! D83 D(20,10,17,21) -141.6202 calculate D2E/DX2 analytically ! ! D84 D(3,10,20,7) -37.1036 calculate D2E/DX2 analytically ! ! D85 D(9,10,20,7) 73.3615 calculate D2E/DX2 analytically ! ! D86 D(17,10,20,7) -140.1076 calculate D2E/DX2 analytically ! ! D87 D(3,13,15,2) -0.0002 calculate D2E/DX2 analytically ! ! D88 D(3,13,15,16) 165.7558 calculate D2E/DX2 analytically ! ! D89 D(14,13,15,2) -165.756 calculate D2E/DX2 analytically ! ! D90 D(14,13,15,16) 0.0 calculate D2E/DX2 analytically ! ! D91 D(10,17,21,18) -17.271 calculate D2E/DX2 analytically ! ! D92 D(10,17,21,22) -136.1366 calculate D2E/DX2 analytically ! ! D93 D(10,17,21,23) 102.1728 calculate D2E/DX2 analytically ! ! D94 D(9,18,21,17) 17.2708 calculate D2E/DX2 analytically ! ! D95 D(9,18,21,22) 136.1364 calculate D2E/DX2 analytically ! ! D96 D(9,18,21,23) -102.173 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082746 -0.778846 -0.707338 2 6 0 -1.102826 -1.366390 0.286972 3 6 0 -1.102842 1.366395 0.286939 4 6 0 -2.082749 0.778815 -0.707363 5 1 0 -1.882846 -1.171798 -1.713289 6 1 0 -3.087785 -1.139889 -0.448997 7 1 0 -1.882839 1.171738 -1.713323 8 1 0 -3.087792 1.139863 -0.449045 9 6 0 0.755789 -0.691703 -0.889930 10 6 0 0.755789 0.691697 -0.889934 11 1 0 -0.964005 2.445341 0.238333 12 1 0 -0.963976 -2.445335 0.238391 13 6 0 -0.813623 0.705735 1.466744 14 1 0 -0.370332 1.245373 2.299824 15 6 0 -0.813613 -0.705699 1.466761 16 1 0 -0.370314 -1.245311 2.299853 17 8 0 1.797158 1.144046 -0.083095 18 8 0 1.797162 -1.144049 -0.083094 19 1 0 0.450587 -1.346234 -1.694836 20 1 0 0.450593 1.346224 -1.694846 21 6 0 2.587458 0.000002 0.207535 22 1 0 2.855706 0.000003 1.267695 23 1 0 3.494628 0.000004 -0.422562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514630 0.000000 3 C 2.559464 2.732785 0.000000 4 C 1.557661 2.559464 1.514630 0.000000 5 H 1.098321 2.155769 3.324416 2.203801 0.000000 6 H 1.098724 2.129088 3.280710 2.181347 1.746806 7 H 2.203803 3.324409 2.155768 1.098321 2.343536 8 H 2.181348 3.280719 2.129088 1.098724 2.897237 9 C 2.845736 2.301033 3.012523 3.202039 2.805496 10 C 3.202049 3.012520 2.301034 2.845737 3.333605 11 H 3.541364 3.814568 1.088927 2.218837 4.211507 12 H 2.218836 1.088927 3.814568 3.541362 2.505050 13 C 2.922548 2.401916 1.382772 2.518484 3.844604 14 H 4.009096 3.377784 2.145442 3.491879 4.922955 15 C 2.518483 1.382772 2.401917 2.922551 3.387215 16 H 3.491878 2.145443 3.377785 4.009098 4.289343 17 O 4.375025 3.853459 2.931956 3.946743 4.643608 18 O 3.946738 2.931947 3.853476 4.375023 4.025017 19 H 2.777563 2.518146 3.701207 3.450902 2.340017 20 H 3.450928 3.701214 2.518142 2.777570 3.433033 21 C 4.822282 3.935929 3.935943 4.822284 5.004628 22 H 5.375469 4.301026 4.301048 5.375476 5.719551 23 H 5.638688 4.848407 4.848417 5.638687 5.652992 6 7 8 9 10 6 H 0.000000 7 H 2.897246 0.000000 8 H 2.279752 1.746805 0.000000 9 C 3.894657 3.333579 4.280436 0.000000 10 C 4.280443 2.805489 3.894657 1.383400 0.000000 11 H 4.223356 2.505051 2.585968 3.751228 2.702951 12 H 2.585973 4.211498 4.223364 2.702947 3.751224 13 C 3.499743 3.387212 3.005089 3.157499 2.831463 14 H 4.542031 4.289341 3.866782 3.898069 3.427720 15 C 3.005080 3.844600 3.499757 2.831468 3.157491 16 H 3.866774 4.922950 4.542046 3.427726 3.898057 17 O 5.404897 4.025020 4.898640 2.259515 1.392860 18 O 4.898633 4.643589 5.404901 1.392860 2.259516 19 H 3.756963 3.432987 4.500311 1.081403 2.212279 20 H 4.500335 2.340020 3.756963 2.212280 1.081403 21 C 5.825699 5.004619 5.825705 2.244526 2.244525 22 H 6.290586 5.719549 6.290600 3.089248 3.089248 23 H 6.680435 5.652979 6.680437 2.863238 2.863235 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.134909 3.385365 0.000000 14 H 2.458072 4.268869 1.087078 0.000000 15 C 3.385366 2.134909 1.411434 2.167296 0.000000 16 H 4.268869 2.458072 2.167296 2.490684 1.087077 17 O 3.069317 4.539920 3.067620 3.222822 3.555241 18 O 4.539943 3.069296 3.555263 4.010694 3.067629 19 H 4.484892 2.635598 3.975474 4.831940 3.464705 20 H 2.635588 4.484900 3.464696 4.079397 3.975470 21 C 4.312020 4.311996 3.694728 3.831076 3.694719 22 H 4.650748 4.650711 3.741878 3.608817 3.741864 23 H 5.127949 5.127932 4.756949 4.888788 4.756942 16 17 18 19 20 16 H 0.000000 17 O 4.010661 0.000000 18 O 3.222831 2.288095 0.000000 19 H 4.079412 3.257677 2.109942 0.000000 20 H 4.831932 2.109942 3.257676 2.692458 0.000000 21 C 3.831059 1.420520 1.420523 3.161896 3.161892 22 H 3.608790 2.062521 2.062523 4.046423 4.046422 23 H 4.888776 2.074964 2.074967 3.563316 3.563308 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104527 1.806984 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 -2.082746 -0.778846 -0.707338 2 6 0 -1.102826 -1.366390 0.286972 3 6 0 -1.102842 1.366395 0.286939 4 6 0 -2.082749 0.778815 -0.707363 5 1 0 -1.882846 -1.171798 -1.713289 6 1 0 -3.087785 -1.139889 -0.448997 7 1 0 -1.882839 1.171738 -1.713323 8 1 0 -3.087792 1.139863 -0.449045 9 6 0 0.755789 -0.691703 -0.889930 10 6 0 0.755789 0.691697 -0.889934 11 1 0 -0.964005 2.445341 0.238333 12 1 0 -0.963976 -2.445335 0.238391 13 6 0 -0.813623 0.705735 1.466744 14 1 0 -0.370332 1.245373 2.299824 15 6 0 -0.813613 -0.705699 1.466761 16 1 0 -0.370314 -1.245311 2.299853 17 8 0 1.797158 1.144046 -0.083095 18 8 0 1.797162 -1.144049 -0.083094 19 1 0 0.450587 -1.346234 -1.694836 20 1 0 0.450593 1.346224 -1.694846 21 6 0 2.587458 0.000002 0.207535 22 1 0 2.855706 0.000003 1.267695 23 1 0 3.494628 0.000004 -0.422562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534244 0.9990710 0.9274449 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.935819842563 -1.471805066242 -1.336675149474 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.935819842563 -1.471805066242 -1.336675149474 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.935819842563 -1.471805066242 -1.336675149474 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.935819842563 -1.471805066242 -1.336675149474 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084039513687 -2.582102489483 0.542298441716 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.084039513687 -2.582102489483 0.542298441716 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.084039513687 -2.582102489483 0.542298441716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084039513687 -2.582102489483 0.542298441716 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084069269018 2.582112740578 0.542236080753 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084069269018 2.582112740578 0.542236080753 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084069269018 2.582112740578 0.542236080753 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084069269018 2.582112740578 0.542236080753 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935825237983 1.471747631636 -1.336722392627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.935825237983 1.471747631636 -1.336722392627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.935825237983 1.471747631636 -1.336722392627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935825237983 1.471747631636 -1.336722392627 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.558063657661 -2.214376764744 -3.237647042576 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -3.558063657661 -2.214376764744 -3.237647042576 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.835068368886 -2.154077281801 -0.848481410578 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.835068368886 -2.154077281801 -0.848481410578 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.558050017701 2.214264457813 -3.237711293265 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.558050017701 2.214264457813 -3.237711293265 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -5.835081196302 2.154029649098 -0.848572117433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -5.835081196302 2.154029649098 -0.848572117433 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.428233941363 -1.307129160716 -1.681724023530 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.428233941363 -1.307129160716 -1.681724023530 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.428233941363 -1.307129160716 -1.681724023530 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.428233941363 -1.307129160716 -1.681724023530 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.428234184495 1.307117971518 -1.681731582434 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.428234184495 1.307117971518 -1.681731582434 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.428234184495 1.307117971518 -1.681731582434 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.428234184495 1.307117971518 -1.681731582434 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.821705172281 4.621025168350 0.450384052338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.821705172281 4.621025168350 0.450384052338 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821651229761 -4.621013076332 0.450493656454 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.821651229761 -4.621013076332 0.450493656454 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.537524682702 1.333646222795 2.771744420962 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.537524682702 1.333646222795 2.771744420962 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.537524682702 1.333646222795 2.771744420962 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.537524682702 1.333646222795 2.771744420962 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.699826000687 2.353414175785 4.346037467747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.699826000687 2.353414175785 4.346037467747 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 -1.537506033500 -1.333577491850 2.771776546307 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 44 SP 3 bf 121 - 124 -1.537506033500 -1.333577491850 2.771776546307 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 45 SP 1 bf 125 - 128 -1.537506033500 -1.333577491850 2.771776546307 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 -1.537506033500 -1.333577491850 2.771776546307 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -0.699792423355 -2.353296467778 4.346092269805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -0.699792423355 -2.353296467778 4.346092269805 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.396136477273 2.161933514981 -0.157026839103 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 3.396136477273 2.161933514981 -0.157026839103 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 3.396136477273 2.161933514981 -0.157026839103 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.396136477273 2.161933514981 -0.157026839103 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 3.396143634044 -2.161939401044 -0.157024949377 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 54 SP 3 bf 153 - 156 3.396143634044 -2.161939401044 -0.157024949377 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 55 SP 1 bf 157 - 160 3.396143634044 -2.161939401044 -0.157024949377 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 3.396143634044 -2.161939401044 -0.157024949377 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 0.851485631120 -2.544013442561 -3.202775926246 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 0.851485631120 -2.544013442561 -3.202775926246 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 0.851497442676 2.543994801735 -3.202794823508 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 0.851497442676 2.543994801735 -3.202794823508 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889586839026 0.000003532115 0.392184266898 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889586839026 0.000003532115 0.392184266898 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889586839026 0.000003532115 0.392184266898 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889586839026 0.000003532115 0.392184266898 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.396502094721 0.000005374697 2.395596323938 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 5.396502094721 0.000005374697 2.395596323938 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.603889694996 0.000007152132 -0.798526500255 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.603889694996 0.000007152132 -0.798526500255 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1478283017 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX2\ENDOTSDJ.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=164758057. 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) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.90D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.80D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18123 2.18372 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00001 -0.00002 -0.00007 -0.00005 2 2S -0.00011 0.00008 -0.00005 -0.00009 -0.00007 3 2PX -0.00002 -0.00001 -0.00004 -0.00013 -0.00014 4 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 5 2PZ 0.00002 -0.00002 0.00000 0.00005 -0.00002 6 3S 0.00081 -0.00052 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-0.00004 0.00019 -0.00003 182 4ZZ 0.00002 -0.00006 0.00004 -0.00002 -0.00001 183 4XY 0.00000 0.00028 -0.00007 0.00001 0.00001 184 4XZ -0.00001 0.00007 -0.00001 0.00000 -0.00001 185 4YZ -0.00002 0.00003 -0.00001 0.00005 0.00000 186 22 H 1S 0.00001 0.00000 0.00005 0.00001 0.00006 187 2S -0.00005 -0.00021 0.00068 0.00002 0.00016 188 23 H 1S 0.00008 0.00000 -0.00001 0.00002 0.00001 189 2S 0.00050 -0.00032 -0.00031 -0.00016 0.00003 166 167 168 169 170 166 4YZ 0.00156 167 19 H 1S 0.00001 0.21512 168 2S 0.00004 0.10465 0.14252 169 20 H 1S 0.00000 0.00000 -0.00011 0.21512 170 2S 0.00000 -0.00011 -0.00002 0.10465 0.14252 171 21 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 172 2S 0.00013 0.00000 0.00019 0.00000 0.00019 173 2PX 0.00010 0.00000 0.00031 0.00000 0.00031 174 2PY -0.00003 0.00000 0.00014 0.00000 0.00014 175 2PZ 0.00064 0.00000 0.00020 0.00000 0.00020 176 3S 0.00005 0.00014 0.00130 0.00014 0.00130 177 3PX 0.00004 0.00027 0.00224 0.00027 0.00224 178 3PY 0.00001 0.00014 0.00069 0.00014 0.00069 179 3PZ 0.00047 -0.00003 -0.00005 -0.00003 -0.00005 180 4XX 0.00000 0.00000 0.00003 0.00000 0.00003 181 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00001 0.00000 -0.00003 0.00000 -0.00003 183 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00006 0.00000 -0.00002 0.00000 -0.00002 185 4YZ 0.00011 0.00000 -0.00001 0.00000 -0.00001 186 22 H 1S 0.00003 0.00000 -0.00001 0.00000 -0.00001 187 2S -0.00006 -0.00001 -0.00030 -0.00001 -0.00030 188 23 H 1S 0.00000 0.00000 0.00002 0.00000 0.00002 189 2S -0.00002 0.00002 0.00068 0.00002 0.00068 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38992 174 2PY 0.00000 0.00000 0.00000 0.29478 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46072 176 3S -0.02752 0.21127 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00195 0.03454 0.00450 0.00000 0.09811 187 2S -0.00120 0.01835 0.00137 0.00000 0.05859 188 23 H 1S -0.00180 0.03145 0.06349 0.00000 0.03566 189 2S -0.00075 0.01103 0.03863 0.00000 0.02491 176 177 178 179 180 176 3S 0.23162 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03952 0.00464 0.00000 0.04427 -0.00138 187 2S 0.02207 0.00351 0.00000 0.03579 -0.00403 188 23 H 1S 0.04236 0.02814 0.00000 0.01372 0.00400 189 2S 0.02201 0.01757 0.00000 0.00989 0.00634 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 187 2S -0.00220 0.00715 0.00000 0.00041 0.00000 188 23 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 189 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 186 187 188 189 186 22 H 1S 0.22384 187 2S 0.11188 0.15548 188 23 H 1S -0.00071 -0.01130 0.22403 189 2S -0.01252 -0.04313 0.12519 0.21156 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.68146 3 2PX 0.70886 4 2PY 0.68425 5 2PZ 0.71024 6 3S 0.58576 7 3PX 0.31162 8 3PY 0.27242 9 3PZ 0.30475 10 4XX 0.00442 11 4YY -0.00230 12 4ZZ 0.00462 13 4XY 0.00713 14 4XZ 0.00536 15 4YZ 0.00752 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60226 19 2PY 0.72574 20 2PZ 0.69717 21 3S 0.58678 22 3PX 0.33970 23 3PY 0.24543 24 3PZ 0.24618 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60226 34 2PY 0.72574 35 2PZ 0.69717 36 3S 0.58678 37 3PX 0.33970 38 3PY 0.24543 39 3PZ 0.24618 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70886 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31162 53 3PY 0.27242 54 3PZ 0.30475 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00713 59 4XZ 0.00536 60 4YZ 0.00752 61 5 H 1S 0.53342 62 2S 0.33924 63 6 H 1S 0.52925 64 2S 0.32172 65 7 H 1S 0.53342 66 2S 0.33924 67 8 H 1S 0.52925 68 2S 0.32172 69 9 C 1S 1.99220 70 2S 0.70368 71 2PX 0.60644 72 2PY 0.75457 73 2PZ 0.64391 74 3S 0.48907 75 3PX 0.27373 76 3PY 0.17607 77 3PZ 0.24779 78 4XX -0.00674 79 4YY 0.00492 80 4ZZ -0.00147 81 4XY 0.01211 82 4XZ 0.01183 83 4YZ 0.01347 84 10 C 1S 1.99220 85 2S 0.70368 86 2PX 0.60644 87 2PY 0.75457 88 2PZ 0.64391 89 3S 0.48907 90 3PX 0.27373 91 3PY 0.17607 92 3PZ 0.24779 93 4XX -0.00674 94 4YY 0.00492 95 4ZZ -0.00147 96 4XY 0.01211 97 4XZ 0.01183 98 4YZ 0.01347 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99196 104 2S 0.70788 105 2PX 0.60696 106 2PY 0.74878 107 2PZ 0.72128 108 3S 0.49775 109 3PX 0.40281 110 3PY 0.20002 111 3PZ 0.21533 112 4XX -0.01975 113 4YY 0.00166 114 4ZZ 0.00312 115 4XY 0.00646 116 4XZ 0.00532 117 4YZ 0.01200 118 14 H 1S 0.53326 119 2S 0.34344 120 15 C 1S 1.99196 121 2S 0.70788 122 2PX 0.60696 123 2PY 0.74878 124 2PZ 0.72128 125 3S 0.49775 126 3PX 0.40281 127 3PY 0.20002 128 3PZ 0.21533 129 4XX -0.01975 130 4YY 0.00166 131 4ZZ 0.00312 132 4XY 0.00646 133 4XZ 0.00532 134 4YZ 0.01200 135 16 H 1S 0.53326 136 2S 0.34344 137 17 O 1S 1.99235 138 2S 0.89849 139 2PX 0.90462 140 2PY 0.96624 141 2PZ 1.04402 142 3S 1.01130 143 3PX 0.48633 144 3PY 0.56109 145 3PZ 0.60066 146 4XX 0.00299 147 4YY -0.00142 148 4ZZ -0.00756 149 4XY 0.00877 150 4XZ 0.00462 151 4YZ 0.00584 152 18 O 1S 1.99235 153 2S 0.89849 154 2PX 0.90462 155 2PY 0.96624 156 2PZ 1.04402 157 3S 1.01131 158 3PX 0.48633 159 3PY 0.56109 160 3PZ 0.60066 161 4XX 0.00299 162 4YY -0.00142 163 4ZZ -0.00756 164 4XY 0.00877 165 4XZ 0.00462 166 4YZ 0.00584 167 19 H 1S 0.52886 168 2S 0.31107 169 20 H 1S 0.52886 170 2S 0.31107 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67632 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44897 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01632 185 4YZ 0.01270 186 22 H 1S 0.54105 187 2S 0.30638 188 23 H 1S 0.54065 189 2S 0.33334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075081 0.371239 -0.035091 0.329148 0.356911 0.368641 2 C 0.371239 4.996746 -0.023076 -0.035091 -0.037708 -0.034290 3 C -0.035091 -0.023076 4.996746 0.371239 0.001629 0.002205 4 C 0.329148 -0.035091 0.371239 5.075081 -0.028744 -0.035154 5 H 0.356911 -0.037708 0.001629 -0.028744 0.625246 -0.043450 6 H 0.368641 -0.034290 0.002205 -0.035154 -0.043450 0.601474 7 H -0.028744 0.001629 -0.037709 0.356911 -0.011487 0.004711 8 H -0.035154 0.002205 -0.034290 0.368641 0.004711 -0.010679 9 C -0.016331 0.108681 -0.005099 -0.008677 -0.005288 0.002106 10 C -0.008677 -0.005098 0.108681 -0.016331 0.000464 0.000388 11 H 0.005215 0.000197 0.361728 -0.053191 -0.000165 -0.000109 12 H -0.053191 0.361728 0.000197 0.005215 -0.001211 -0.000542 13 C -0.030117 -0.040452 0.567560 -0.024796 0.000899 0.001827 14 H -0.000116 0.005863 -0.049076 0.005622 0.000016 -0.000002 15 C -0.024796 0.567559 -0.040452 -0.030117 0.003489 -0.005806 16 H 0.005622 -0.049076 0.005863 -0.000116 -0.000185 -0.000064 17 O 0.000172 -0.000063 -0.020445 0.000367 -0.000004 -0.000001 18 O 0.000367 -0.020446 -0.000063 0.000172 0.000142 -0.000024 19 H -0.002066 -0.025385 0.001566 0.000177 0.007912 -0.000275 20 H 0.000177 0.001566 -0.025385 -0.002066 -0.000511 0.000014 21 C 0.000003 0.001062 0.001062 0.000003 -0.000011 0.000000 22 H -0.000003 0.000223 0.000223 -0.000003 -0.000001 0.000000 23 H 0.000003 -0.000104 -0.000104 0.000003 0.000001 0.000000 7 8 9 10 11 12 1 C -0.028744 -0.035154 -0.016331 -0.008677 0.005215 -0.053191 2 C 0.001629 0.002205 0.108681 -0.005098 0.000197 0.361728 3 C -0.037709 -0.034290 -0.005099 0.108681 0.361728 0.000197 4 C 0.356911 0.368641 -0.008677 -0.016331 -0.053191 0.005215 5 H -0.011487 0.004711 -0.005288 0.000464 -0.000165 -0.001211 6 H 0.004711 -0.010679 0.002106 0.000388 -0.000109 -0.000542 7 H 0.625247 -0.043450 0.000464 -0.005288 -0.001211 -0.000165 8 H -0.043450 0.601474 0.000388 0.002106 -0.000542 -0.000109 9 C 0.000464 0.000388 4.925826 0.511383 0.000944 -0.008925 10 C -0.005288 0.002106 0.511383 4.925826 -0.008925 0.000944 11 H -0.001211 -0.000542 0.000944 -0.008925 0.610156 -0.000003 12 H -0.000165 -0.000109 -0.008925 0.000944 -0.000003 0.610155 13 C 0.003489 -0.005806 -0.027138 -0.014278 -0.038391 0.007059 14 H -0.000185 -0.000064 0.000247 0.000046 -0.007911 -0.000146 15 C 0.000899 0.001827 -0.014278 -0.027139 0.007059 -0.038391 16 H 0.000016 -0.000002 0.000046 0.000247 -0.000146 -0.007911 17 O 0.000142 -0.000024 -0.040897 0.232651 0.000694 -0.000014 18 O -0.000004 -0.000001 0.232650 -0.040897 -0.000014 0.000694 19 H -0.000511 0.000014 0.363412 -0.045551 -0.000045 0.000007 20 H 0.007912 -0.000275 -0.045551 0.363412 0.000007 -0.000045 21 C -0.000011 0.000000 -0.062514 -0.062514 -0.000074 -0.000074 22 H -0.000001 0.000000 0.005086 0.005086 0.000003 0.000003 23 H 0.000001 0.000000 0.005053 0.005053 0.000000 0.000000 13 14 15 16 17 18 1 C -0.030117 -0.000116 -0.024796 0.005622 0.000172 0.000367 2 C -0.040452 0.005863 0.567559 -0.049076 -0.000063 -0.020446 3 C 0.567560 -0.049076 -0.040452 0.005863 -0.020445 -0.000063 4 C -0.024796 0.005622 -0.030117 -0.000116 0.000367 0.000172 5 H 0.000899 0.000016 0.003489 -0.000185 -0.000004 0.000142 6 H 0.001827 -0.000002 -0.005806 -0.000064 -0.000001 -0.000024 7 H 0.003489 -0.000185 0.000899 0.000016 0.000142 -0.000004 8 H -0.005806 -0.000064 0.001827 -0.000002 -0.000024 -0.000001 9 C -0.027138 0.000247 -0.014278 0.000046 -0.040897 0.232650 10 C -0.014278 0.000046 -0.027139 0.000247 0.232651 -0.040897 11 H -0.038391 -0.007911 0.007059 -0.000146 0.000694 -0.000014 12 H 0.007059 -0.000146 -0.038391 -0.007911 -0.000014 0.000694 13 C 4.863740 0.366954 0.513841 -0.050070 0.001624 0.002495 14 H 0.366954 0.612034 -0.050070 -0.007056 0.000455 -0.000013 15 C 0.513841 -0.050070 4.863741 0.366954 0.002495 0.001624 16 H -0.050070 -0.007056 0.366954 0.612034 -0.000013 0.000455 17 O 0.001624 0.000455 0.002495 -0.000013 8.198868 -0.046016 18 O 0.002495 -0.000013 0.001624 0.000455 -0.046016 8.198871 19 H 0.001155 0.000012 -0.000241 -0.000105 0.002095 -0.034866 20 H -0.000242 -0.000105 0.001155 0.000012 -0.034866 0.002095 21 C 0.002093 0.000109 0.002094 0.000109 0.265670 0.265669 22 H -0.000027 0.000088 -0.000027 0.000088 -0.034081 -0.034081 23 H 0.000173 0.000002 0.000173 0.000002 -0.050471 -0.050471 19 20 21 22 23 1 C -0.002066 0.000177 0.000003 -0.000003 0.000003 2 C -0.025385 0.001566 0.001062 0.000223 -0.000104 3 C 0.001566 -0.025385 0.001062 0.000223 -0.000104 4 C 0.000177 -0.002066 0.000003 -0.000003 0.000003 5 H 0.007912 -0.000511 -0.000011 -0.000001 0.000001 6 H -0.000275 0.000014 0.000000 0.000000 0.000000 7 H -0.000511 0.007912 -0.000011 -0.000001 0.000001 8 H 0.000014 -0.000275 0.000000 0.000000 0.000000 9 C 0.363412 -0.045551 -0.062514 0.005086 0.005053 10 C -0.045551 0.363412 -0.062514 0.005086 0.005053 11 H -0.000045 0.000007 -0.000074 0.000003 0.000000 12 H 0.000007 -0.000045 -0.000074 0.000003 0.000000 13 C 0.001155 -0.000242 0.002093 -0.000027 0.000173 14 H 0.000012 -0.000105 0.000109 0.000088 0.000002 15 C -0.000241 0.001155 0.002094 -0.000027 0.000173 16 H -0.000105 0.000012 0.000109 0.000088 0.000002 17 O 0.002095 -0.034866 0.265670 -0.034081 -0.050471 18 O -0.034866 0.002095 0.265669 -0.034081 -0.050471 19 H 0.566950 -0.000242 0.005511 -0.000316 0.000721 20 H -0.000242 0.566950 0.005511 -0.000316 0.000721 21 C 0.005511 0.005511 4.653401 0.370048 0.344924 22 H -0.000316 -0.000316 0.370048 0.603075 -0.067647 23 H 0.000721 0.000721 0.344924 -0.067647 0.685954 Mulliken charges: 1 1 C -0.278294 2 C -0.147908 3 C -0.147909 4 C -0.278294 5 H 0.127345 6 H 0.149026 7 H 0.127345 8 H 0.149026 9 C 0.078411 10 C 0.078410 11 H 0.124724 12 H 0.124724 13 C -0.101593 14 H 0.123298 15 C -0.101593 16 H 0.123298 17 O -0.478337 18 O -0.478338 19 H 0.160069 20 H 0.160069 21 C 0.207926 22 H 0.152578 23 H 0.126015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001922 2 C -0.023184 3 C -0.023184 4 C -0.001922 9 C 0.238480 10 C 0.238480 13 C 0.021705 15 C 0.021705 17 O -0.478337 18 O -0.478338 21 C 0.486518 APT charges: 1 1 C 0.094288 2 C 0.096362 3 C 0.096363 4 C 0.094286 5 H -0.045913 6 H -0.051917 7 H -0.045913 8 H -0.051917 9 C 0.311545 10 C 0.311545 11 H -0.023347 12 H -0.023347 13 C -0.068051 14 H 0.007986 15 C -0.068052 16 H 0.007986 17 O -0.647132 18 O -0.647131 19 H 0.010279 20 H 0.010278 21 C 0.812940 22 H -0.052744 23 H -0.128396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003542 2 C 0.073015 3 C 0.073016 4 C -0.003543 9 C 0.321824 10 C 0.321823 13 C -0.060065 15 C -0.060065 17 O -0.647132 18 O -0.647131 21 C 0.631801 Electronic spatial extent (au): = 1485.1497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0000 XZ= 2.8242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7691 YYY= 0.0000 ZZZ= -0.9040 XYY= -4.0792 XXY= 0.0001 XXZ= 0.4501 XZZ= 11.0206 YZZ= 0.0000 YYZ= -2.8064 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8802 YYYY= -453.5189 ZZZZ= -374.8198 XXXY= 0.0003 XXXZ= 18.8571 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 10.3961 ZZZY= 0.0001 XXYY= -281.2181 XXZZ= -255.2237 YYZZ= -134.5003 XXYZ= -0.0002 YYXZ= 1.1865 ZZXY= 0.0000 N-N= 6.491478283017D+02 E-N=-2.463403423196D+03 KE= 4.958692885569D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026201 2 O -19.168145 29.026418 3 O -10.286020 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887770 8 O -10.184998 15.891302 9 O -10.184983 15.885114 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290468 13 O -1.006406 2.783781 14 O -0.830583 1.393775 15 O -0.761099 1.732923 16 O -0.735993 1.473514 17 O -0.729959 1.511906 18 O -0.641462 1.871425 19 O -0.607850 1.696612 20 O -0.606735 1.505276 21 O -0.585295 1.405904 22 O -0.528810 1.344193 23 O -0.500669 1.235645 24 O -0.494693 0.988539 25 O -0.470843 1.372461 26 O -0.453094 1.129710 27 O -0.451443 1.558045 28 O -0.439882 1.455841 29 O -0.408474 1.373782 30 O -0.397518 1.222881 31 O -0.388483 1.335190 32 O -0.379531 1.738073 33 O -0.362682 1.577281 34 O -0.351210 2.030390 35 O -0.345827 1.372141 36 O -0.328501 2.080124 37 O -0.322521 1.474667 38 O -0.317248 1.376125 39 O -0.274648 1.485707 40 O -0.196482 1.364460 41 O -0.190516 1.731264 42 V -0.004620 1.485932 43 V 0.015432 1.609500 44 V 0.081002 0.915248 45 V 0.109309 1.687709 46 V 0.112676 1.183765 47 V 0.119650 0.934082 48 V 0.130578 1.027786 49 V 0.133834 1.168539 50 V 0.145665 1.769716 51 V 0.154505 1.476265 52 V 0.169648 1.340511 53 V 0.171651 1.165970 54 V 0.175192 1.480698 55 V 0.180017 1.673964 56 V 0.197235 1.280013 57 V 0.202998 1.210213 58 V 0.212508 2.247443 59 V 0.242898 1.377322 60 V 0.243185 1.426398 61 V 0.247893 1.298381 62 V 0.305768 1.659867 63 V 0.317429 1.461582 64 V 0.328670 1.784394 65 V 0.375845 2.420547 66 V 0.435525 1.974861 67 V 0.470780 1.836070 68 V 0.482678 1.849506 69 V 0.487318 1.723753 70 V 0.505736 1.943597 71 V 0.530408 2.089099 72 V 0.534098 2.108771 73 V 0.546822 2.682768 74 V 0.570172 2.010600 75 V 0.573647 2.105146 76 V 0.582500 1.892899 77 V 0.582920 2.333195 78 V 0.605967 2.037509 79 V 0.626449 1.941505 80 V 0.646685 2.544748 81 V 0.651716 2.585749 82 V 0.680284 2.396479 83 V 0.691771 2.207455 84 V 0.725479 2.419980 85 V 0.738150 2.502926 86 V 0.747106 2.102214 87 V 0.763058 2.595418 88 V 0.804860 2.689972 89 V 0.813029 2.493357 90 V 0.824739 2.636232 91 V 0.835676 2.550320 92 V 0.847816 2.543838 93 V 0.849114 2.717499 94 V 0.859115 2.467532 95 V 0.866605 2.758926 96 V 0.882300 2.477141 97 V 0.888054 2.763389 98 V 0.891082 2.716572 99 V 0.897251 2.421031 100 V 0.904017 2.640412 101 V 0.919499 2.645896 102 V 0.950552 2.581710 103 V 0.962275 2.723180 104 V 0.973370 2.502659 105 V 0.985603 2.701794 106 V 1.011356 2.626864 107 V 1.053439 2.444078 108 V 1.076119 2.863417 109 V 1.120433 2.670323 110 V 1.129674 2.448769 111 V 1.140317 2.491335 112 V 1.148109 2.912327 113 V 1.199615 2.731653 114 V 1.202988 2.409996 115 V 1.251519 2.443009 116 V 1.289973 2.614693 117 V 1.314327 3.088214 118 V 1.329330 2.513772 119 V 1.399916 2.550917 120 V 1.415036 2.593791 121 V 1.441400 2.613818 122 V 1.462978 2.614752 123 V 1.486728 2.665685 124 V 1.533139 2.751279 125 V 1.563868 2.815553 126 V 1.584149 2.784678 127 V 1.629002 2.826461 128 V 1.644026 2.794674 129 V 1.679852 2.875085 130 V 1.732425 2.883882 131 V 1.746844 2.873349 132 V 1.759801 3.108725 133 V 1.792161 3.008150 134 V 1.857995 3.081152 135 V 1.870894 3.167636 136 V 1.893815 3.375206 137 V 1.898637 3.266027 138 V 1.944174 3.272837 139 V 1.961285 3.454028 140 V 1.963134 3.439938 141 V 1.988868 3.731243 142 V 2.013163 3.677570 143 V 2.015462 3.676386 144 V 2.023242 3.500488 145 V 2.059258 3.569056 146 V 2.077818 3.498400 147 V 2.098817 3.469750 148 V 2.113565 3.535466 149 V 2.181231 3.674440 150 V 2.183725 3.631554 151 V 2.237845 3.551368 152 V 2.261895 3.625859 153 V 2.278226 3.580938 154 V 2.279629 3.533981 155 V 2.316285 3.724502 156 V 2.318615 3.591504 157 V 2.372399 3.754122 158 V 2.414593 3.847201 159 V 2.448604 3.809397 160 V 2.459893 3.794915 161 V 2.464063 3.874413 162 V 2.482329 3.840160 163 V 2.510893 4.035287 164 V 2.550408 3.953408 165 V 2.590777 4.382845 166 V 2.633655 4.414813 167 V 2.648749 4.252936 168 V 2.674129 4.230541 169 V 2.691906 4.389540 170 V 2.701511 4.314826 171 V 2.754759 4.306827 172 V 2.767591 4.287606 173 V 2.803461 4.638541 174 V 2.888683 4.501861 175 V 2.896748 4.660082 176 V 2.943394 4.756896 177 V 3.132758 4.935424 178 V 3.137585 4.878525 179 V 4.011881 10.923887 180 V 4.124321 10.774094 181 V 4.127734 10.127352 182 V 4.223121 10.317901 183 V 4.288361 10.231835 184 V 4.360765 10.435642 185 V 4.379914 10.329782 186 V 4.448625 10.394576 187 V 4.509003 10.502704 188 V 4.603261 10.567488 189 V 4.870960 11.529688 Total kinetic energy from orbitals= 4.958692885569D+02 Exact polarizability: 113.355 0.000 96.187 -1.770 0.000 95.221 Approx polarizability: 162.474 0.000 176.000 -16.889 0.000 166.126 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 --- -520.9331 -6.3983 -4.6822 -4.6006 -0.0002 0.0006 Low frequencies --- 0.0008 65.8845 111.1181 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1840835 6.7624368 5.4542538 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 -- -520.9331 65.8741 111.1174 Red. masses -- 7.0574 3.4204 2.2872 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 2 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 4 6 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 5 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 6 1 0.06 -0.02 0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 7 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 8 1 0.06 0.02 0.15 0.01 0.01 0.33 -0.01 0.00 0.08 9 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 10 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 11 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 12 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 13 6 0.01 -0.06 0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 14 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 15 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 16 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 17 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 18 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 19 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 20 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 21 6 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 22 1 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.55 0.00 0.35 23 1 -0.01 0.00 0.01 0.00 0.03 0.00 0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8468 162.6230 167.6378 Red. masses -- 4.4020 2.6032 4.6582 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0838 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 2 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 3 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 5 1 0.22 0.16 -0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 6 1 0.20 -0.18 -0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 7 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 8 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 9 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 11 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 12 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 13 6 -0.08 0.04 0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 14 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 15 6 0.08 0.04 -0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 16 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 17 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 18 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 19 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 20 1 0.00 -0.04 -0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 23 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 7 8 9 A A A Frequencies -- 232.5604 264.5682 391.1468 Red. masses -- 4.1728 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 2 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 4 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 5 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 6 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 7 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 8 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 9 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 10 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 11 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 12 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 13 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 14 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 15 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 16 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 17 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 18 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 19 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 20 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 23 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 10 11 12 A A A Frequencies -- 527.5280 549.2875 582.5755 Red. masses -- 3.2828 5.4809 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0239 0.0082 1.1338 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 2 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 3 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 4 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 5 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 6 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 7 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 8 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 10 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 11 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 12 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 13 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 14 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 0.00 0.09 15 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 16 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 17 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 18 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 19 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 20 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 23 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 597.3791 700.9945 744.6218 Red. masses -- 5.4916 1.1696 6.5795 Frc consts -- 1.1546 0.3386 2.1494 IR Inten -- 2.4053 19.8457 1.5314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 2 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 3 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 4 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 5 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 6 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 7 1 0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 8 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 9 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 11 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 12 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 13 6 0.08 -0.03 0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 14 1 0.04 0.22 0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 15 6 0.08 0.03 0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 16 1 0.04 -0.22 0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 17 8 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 0.39 -0.01 18 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 19 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 20 1 0.20 0.01 -0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 23 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 16 17 18 A A A Frequencies -- 781.1988 817.5867 818.3785 Red. masses -- 1.1467 1.6033 1.5533 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4361 0.9416 26.6233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 2 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 3 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 4 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 5 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 6 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 7 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 8 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 9 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 11 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 12 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 13 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 14 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 15 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 16 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 17 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 18 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 19 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 0.40 0.20 -0.48 20 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 -0.40 0.20 0.48 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 20 21 A A A Frequencies -- 837.5997 849.3890 866.8325 Red. masses -- 1.9909 1.6200 3.8475 Frc consts -- 0.8230 0.6886 1.7033 IR Inten -- 0.6362 1.7941 11.9649 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 2 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 3 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 4 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 5 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 6 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 7 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 8 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 11 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 12 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 13 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 14 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 15 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 16 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 19 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 20 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8626 961.4583 961.7346 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6567 0.1785 0.7977 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 2 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 4 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 5 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 6 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 7 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 8 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 9 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 10 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 11 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.05 -0.11 -0.11 12 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.04 -0.11 0.11 13 6 0.02 -0.04 0.05 0.05 0.02 -0.01 0.12 0.04 0.03 14 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 -0.53 0.12 0.32 15 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 -0.12 0.04 -0.03 16 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 17 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 19 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.01 0.01 20 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.00 -0.01 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 972.1231 1008.1361 1016.8902 Red. masses -- 3.5434 1.7772 5.8221 Frc consts -- 1.9729 1.0642 3.5472 IR Inten -- 62.0245 6.3567 2.3031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.06 0.03 0.06 -0.02 0.03 -0.01 2 6 0.00 0.04 -0.01 -0.06 -0.08 0.02 0.03 -0.02 -0.02 3 6 0.00 0.04 0.01 0.06 -0.08 -0.02 0.03 0.02 -0.02 4 6 0.03 -0.02 0.01 -0.06 0.03 -0.06 -0.02 -0.03 -0.01 5 1 0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 0.09 -0.05 6 1 -0.02 -0.03 -0.02 0.05 0.05 0.05 0.01 -0.04 0.02 7 1 -0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 -0.09 -0.05 8 1 0.02 -0.03 0.02 -0.05 0.05 -0.05 0.01 0.04 0.02 9 6 0.05 0.00 0.08 -0.02 -0.02 0.02 0.21 0.04 0.18 10 6 -0.05 0.00 -0.08 0.02 -0.02 -0.02 0.21 -0.04 0.18 11 1 0.07 0.03 0.00 -0.51 0.01 0.25 -0.12 0.05 -0.04 12 1 -0.07 0.03 0.00 0.51 0.01 -0.25 -0.12 -0.05 -0.04 13 6 -0.02 -0.02 -0.02 0.00 0.06 0.10 -0.01 0.04 0.03 14 1 -0.01 -0.02 -0.02 0.33 -0.04 -0.01 0.08 0.05 -0.02 15 6 0.02 -0.02 0.02 0.00 0.06 -0.10 -0.01 -0.04 0.03 16 1 0.01 -0.02 0.02 -0.33 -0.04 0.01 0.08 -0.05 -0.02 17 8 -0.06 0.17 0.02 -0.01 0.02 0.00 0.00 -0.18 -0.07 18 8 0.06 0.17 -0.02 0.01 0.02 0.00 0.00 0.18 -0.07 19 1 0.38 -0.25 0.15 0.12 0.01 -0.07 0.22 0.12 0.13 20 1 -0.38 -0.25 -0.15 -0.12 0.01 0.07 0.22 -0.12 0.13 21 6 0.00 -0.35 0.00 0.00 -0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.50 0.00 0.00 -0.05 0.00 -0.32 0.00 -0.16 23 1 0.00 -0.23 0.00 0.00 -0.01 0.00 -0.42 0.00 -0.20 28 29 30 A A A Frequencies -- 1024.9488 1051.8558 1072.3423 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6113 5.3945 82.5906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 2 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 3 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 4 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 5 1 -0.18 0.30 -0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 6 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 7 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 8 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 0.05 0.14 0.04 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.06 0.10 0.05 10 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 11 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 12 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 13 6 0.01 0.12 0.13 0.04 0.02 0.05 -0.01 0.03 0.01 14 1 0.17 0.11 0.07 0.06 0.02 0.04 0.03 0.10 -0.05 15 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 16 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 17 8 0.01 0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 18 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 19 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 20 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 21 6 0.03 0.00 0.02 0.00 0.01 0.00 0.13 0.00 0.01 22 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 23 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.11 31 32 33 A A A Frequencies -- 1080.2120 1111.3754 1163.9655 Red. masses -- 3.0194 1.7462 1.5058 Frc consts -- 2.0758 1.2708 1.2019 IR Inten -- 1.4124 4.7887 9.4444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 3 6 0.01 0.01 0.00 -0.04 0.00 -0.06 -0.01 0.00 0.00 4 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 5 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 0.02 -0.04 0.02 6 1 0.01 0.03 0.05 0.08 -0.24 0.07 -0.01 0.02 -0.01 7 1 0.03 -0.03 0.01 0.11 0.18 0.08 0.02 0.04 0.02 8 1 -0.01 0.03 -0.05 0.08 0.24 0.07 -0.01 -0.02 -0.01 9 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 0.02 -0.03 0.01 10 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 0.02 0.03 0.01 11 1 0.02 0.01 0.02 -0.19 0.02 -0.24 -0.01 0.00 -0.05 12 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 -0.01 0.00 -0.05 13 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 14 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 -0.03 0.02 15 6 0.01 0.00 0.01 0.01 -0.10 0.04 0.00 0.00 0.00 16 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 0.03 0.02 17 8 0.12 -0.05 0.09 0.01 0.00 0.00 -0.03 0.02 0.04 18 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 -0.03 -0.02 0.04 19 1 0.60 0.07 -0.07 0.05 -0.08 0.02 0.07 -0.13 0.07 20 1 -0.60 0.07 0.07 0.05 0.08 0.02 0.07 0.13 0.07 21 6 0.00 0.14 0.00 -0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 -0.01 23 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6600 1191.3273 1198.8551 Red. masses -- 1.1790 1.1627 1.9781 Frc consts -- 0.9798 0.9723 1.6750 IR Inten -- 65.2590 0.0072 235.7016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.02 0.02 0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 0.04 -0.06 0.01 0.00 0.00 4 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 5 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 0.05 -0.12 0.05 6 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 0.04 -0.10 0.02 7 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 0.05 0.12 0.05 8 1 0.03 0.01 0.04 0.04 0.09 0.02 0.04 0.10 0.02 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 11 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 -0.13 0.01 -0.19 12 1 0.22 0.02 0.34 0.24 0.05 0.49 -0.13 -0.01 -0.19 13 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 0.01 14 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 0.03 -0.21 0.13 15 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 16 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 0.03 0.21 0.13 17 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 18 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 19 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 -0.37 0.35 -0.20 20 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 -0.37 -0.35 -0.20 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 -0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 -0.04 23 1 0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 0.05 37 38 39 A A A Frequencies -- 1212.5751 1233.9273 1290.5960 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3207 4.8123 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 2 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 5 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 6 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 7 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 8 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 9 6 0.02 0.00 0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 10 6 -0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 -0.01 0.01 12 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 13 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 14 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 16 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 17 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 18 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 19 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 20 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 40 41 42 A A A Frequencies -- 1305.0117 1324.0192 1370.2922 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5260 9.8582 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 2 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 4 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 5 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 6 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 7 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 8 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 12 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 13 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 14 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 15 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 16 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 17 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 20 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1417 1459.6409 1461.2545 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7883 5.4394 58.7506 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 2 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.05 3 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.05 4 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 5 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 6 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 7 1 0.11 0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 8 1 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 10 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 11 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 12 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 13 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 14 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 15 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 16 1 0.06 0.40 0.25 0.00 0.01 0.01 -0.01 0.12 0.08 17 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 18 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 19 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 20 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 22 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 23 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 46 47 48 A A A Frequencies -- 1483.5666 1518.1598 1539.0057 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7027 0.8049 9.8829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 2 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 3 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 4 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 5 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 6 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 7 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 8 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 11 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 12 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 13 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 14 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 15 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 16 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 20 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 23 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 49 50 51 A A A Frequencies -- 1568.9748 1573.4688 1613.1446 Red. masses -- 2.6951 1.2344 3.8025 Frc consts -- 3.9089 1.8006 5.8299 IR Inten -- 18.6356 1.2009 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 2 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 3 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 4 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 5 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 6 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 7 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 8 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 9 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 10 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 11 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 12 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 13 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 14 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 15 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 16 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 17 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 20 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 23 1 -0.23 0.00 -0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7249 3016.4983 3032.3267 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6991 36.2115 76.5051 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 -0.03 -0.03 -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 -0.03 0.03 -0.02 5 1 0.00 0.00 -0.01 -0.09 0.13 0.36 -0.10 0.15 0.42 6 1 -0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 7 1 0.00 0.00 -0.01 0.09 0.13 -0.36 -0.10 -0.15 0.42 8 1 -0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 0.01 55 56 57 A A A Frequencies -- 3033.4180 3058.2834 3111.4690 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7238 54.7741 40.9690 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 5 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 6 1 -0.36 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 7 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 8 1 0.36 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3517 3163.3292 3182.8038 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0061 2.4062 29.6847 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 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 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 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 6 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 8 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.09 0.62 -0.03 0.09 0.66 -0.03 0.04 0.31 -0.02 12 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 -0.04 0.31 0.02 13 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 14 1 -0.13 -0.16 -0.24 -0.08 -0.10 -0.16 0.26 0.31 0.49 15 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 16 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 -0.26 0.31 -0.49 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6363 3240.2306 3259.6129 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2845 0.3587 8.2290 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 10 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 11 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 20 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 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 -- 923.885891806.419391945.92823 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.3 (Joules/Mol) 121.38773 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.87 189.70 233.98 241.19 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.20 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.18 1599.02 1674.68 1708.78 1714.05 1724.88 1744.62 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.45 4340.06 4362.84 4364.41 4400.18 4476.70 4547.04 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133065D-72 -72.875936 -167.803043 Total V=0 0.126411D+17 16.101786 37.075732 Vib (Bot) 0.279806D-86 -86.553143 -199.295977 Vib (Bot) 1 0.313257D+01 0.495900 1.141852 Vib (Bot) 2 0.184276D+01 0.265469 0.611265 Vib (Bot) 3 0.154551D+01 0.189072 0.435353 Vib (Bot) 4 0.124214D+01 0.094172 0.216840 Vib (Bot) 5 0.120307D+01 0.080292 0.184878 Vib (Bot) 6 0.845960D+00 -0.072650 -0.167283 Vib (Bot) 7 0.732485D+00 -0.135201 -0.311313 Vib (Bot) 8 0.458610D+00 -0.338557 -0.779556 Vib (Bot) 9 0.303864D+00 -0.517320 -1.191174 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252122 Vib (Bot) 11 0.260891D+00 -0.583540 -1.343651 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383771 Vib (V=0) 0.265814D+03 2.424578 5.582798 Vib (V=0) 1 0.367222D+01 0.564928 1.300796 Vib (V=0) 2 0.240939D+01 0.381907 0.879374 Vib (V=0) 3 0.212438D+01 0.327231 0.753478 Vib (V=0) 4 0.183900D+01 0.264582 0.609223 Vib (V=0) 5 0.180284D+01 0.255956 0.589361 Vib (V=0) 6 0.148267D+01 0.171046 0.393847 Vib (V=0) 7 0.138687D+01 0.142035 0.327048 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645102D+06 5.809628 13.377163 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000136 0.000000122 -0.000001058 2 6 0.000000081 -0.000000102 -0.000000511 3 6 0.000000217 -0.000000077 -0.000000246 4 6 0.000000046 0.000000242 -0.000000596 5 1 0.000000975 -0.000000112 -0.000000803 6 1 0.000000467 0.000000049 -0.000001770 7 1 0.000001030 -0.000000005 -0.000001151 8 1 0.000000394 -0.000000089 -0.000001743 9 6 0.000000737 -0.000000176 0.000001129 10 6 0.000000508 0.000000386 0.000000294 11 1 -0.000000272 -0.000000268 -0.000000406 12 1 -0.000000200 -0.000000022 -0.000000424 13 6 -0.000000975 0.000000465 -0.000000066 14 1 -0.000001391 -0.000000092 -0.000000272 15 6 -0.000001132 -0.000000105 -0.000000544 16 1 -0.000001248 -0.000000036 -0.000000055 17 8 -0.000000564 0.000000657 0.000000874 18 8 0.000000373 0.000000580 0.000001028 19 1 0.000000985 -0.000000089 0.000000287 20 1 0.000000926 -0.000000104 0.000000451 21 6 -0.000000584 -0.000000992 0.000002269 22 1 -0.000000708 -0.000000044 0.000001412 23 1 0.000000471 -0.000000187 0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002269 RMS 0.000000759 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000770 RMS 0.000000116 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14699 0.17379 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35380 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R5 R9 D71 D73 D83 1 0.54416 0.54416 0.15998 -0.15998 -0.14212 D77 D56 D31 D3 D43 1 0.14212 -0.12527 0.12527 -0.11899 0.11899 Angle between quadratic step and forces= 81.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R2 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R3 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R4 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R5 4.34832 0.00000 0.00000 0.00000 0.00000 4.34832 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 4.34832 0.00000 0.00000 0.00000 0.00000 4.34832 R10 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R11 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R12 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 4.42199 0.00000 0.00000 0.00000 0.00000 4.42199 R15 4.42200 0.00000 0.00000 -0.00001 -0.00001 4.42199 R16 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R17 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R18 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R19 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R23 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R24 2.68439 0.00000 0.00000 0.00000 0.00000 2.68440 R25 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R26 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R27 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A2 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A3 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A4 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A5 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A6 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A7 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A8 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A9 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A10 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A11 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A12 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A13 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A14 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A15 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A16 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A17 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A18 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A19 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A22 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A23 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A24 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A25 1.77311 0.00000 0.00000 0.00000 0.00000 1.77312 A26 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A27 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A28 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A29 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A30 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A31 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A32 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A33 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A34 1.78484 0.00000 0.00000 0.00000 0.00000 1.78483 A35 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A36 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A37 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A38 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A39 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A40 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A41 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A42 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A43 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A44 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A45 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A46 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A47 1.81541 0.00000 0.00000 -0.00001 -0.00001 1.81541 A48 1.81540 0.00000 0.00000 0.00001 0.00001 1.81541 A49 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A50 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A51 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A52 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A53 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A54 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.21342 0.00000 0.00000 -0.00001 -0.00001 -1.21342 D2 -3.00533 0.00000 0.00000 -0.00001 -0.00001 -3.00534 D3 0.55048 0.00000 0.00000 -0.00001 -0.00001 0.55048 D4 0.96153 0.00000 0.00000 -0.00001 -0.00001 0.96153 D5 -0.83038 0.00000 0.00000 -0.00001 -0.00001 -0.83039 D6 2.72543 0.00000 0.00000 -0.00001 -0.00001 2.72543 D7 2.96121 0.00000 0.00000 -0.00001 -0.00001 2.96120 D8 1.16929 0.00000 0.00000 -0.00001 -0.00001 1.16928 D9 -1.55808 0.00000 0.00000 -0.00001 -0.00001 -1.55809 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.16731 0.00000 0.00000 0.00001 0.00001 2.16732 D12 -2.09733 0.00000 0.00000 0.00001 0.00001 -2.09732 D13 -2.16733 0.00000 0.00000 0.00001 0.00001 -2.16732 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 2.01854 0.00000 0.00000 0.00001 0.00001 2.01855 D16 2.09731 0.00000 0.00000 0.00001 0.00001 2.09732 D17 -2.01856 0.00000 0.00000 0.00001 0.00001 -2.01855 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 -0.61981 0.00000 0.00000 0.00001 0.00001 -0.61980 D20 1.57370 0.00000 0.00000 0.00001 0.00001 1.57371 D21 -2.64957 0.00000 0.00000 0.00001 0.00001 -2.64956 D22 1.12707 0.00000 0.00000 -0.00001 -0.00001 1.12706 D23 3.12503 0.00000 0.00000 -0.00001 -0.00001 3.12502 D24 -1.11974 0.00000 0.00000 -0.00001 -0.00001 -1.11975 D25 -3.11064 0.00000 0.00000 -0.00001 -0.00001 -3.11066 D26 -1.11269 0.00000 0.00000 -0.00001 -0.00001 -1.11270 D27 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D28 -0.99650 0.00000 0.00000 -0.00001 -0.00001 -0.99651 D29 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D30 3.03988 0.00000 0.00000 -0.00001 -0.00001 3.03987 D31 -0.58096 0.00000 0.00000 0.00000 0.00000 -0.58096 D32 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D33 1.15235 0.00000 0.00000 0.00000 0.00000 1.15234 D34 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D35 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D36 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D37 1.21343 0.00000 0.00000 0.00000 0.00000 1.21342 D38 -0.96152 0.00000 0.00000 0.00000 0.00000 -0.96153 D39 -2.96119 0.00000 0.00000 0.00000 0.00000 -2.96120 D40 3.00535 0.00000 0.00000 -0.00001 -0.00001 3.00534 D41 0.83039 0.00000 0.00000 0.00000 0.00000 0.83039 D42 -1.16928 0.00000 0.00000 -0.00001 -0.00001 -1.16928 D43 -0.55047 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D44 -2.72542 0.00000 0.00000 -0.00001 -0.00001 -2.72543 D45 1.55810 0.00000 0.00000 -0.00001 -0.00001 1.55809 D46 -1.12705 0.00000 0.00000 -0.00001 -0.00001 -1.12706 D47 -3.12501 0.00000 0.00000 -0.00001 -0.00001 -3.12502 D48 1.11976 0.00000 0.00000 -0.00001 -0.00001 1.11975 D49 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D50 1.11271 0.00000 0.00000 -0.00001 -0.00001 1.11270 D51 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D52 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D53 -1.00144 0.00000 0.00000 -0.00001 -0.00001 -1.00145 D54 -3.03985 0.00000 0.00000 -0.00001 -0.00001 -3.03987 D55 -2.81018 0.00000 0.00000 0.00000 0.00000 -2.81018 D56 0.58096 0.00000 0.00000 0.00000 0.00000 0.58096 D57 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D58 -1.15234 0.00000 0.00000 0.00000 0.00000 -1.15234 D59 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D60 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D61 -1.57372 0.00000 0.00000 0.00001 0.00001 -1.57371 D62 0.61979 0.00000 0.00000 0.00001 0.00001 0.61980 D63 2.64955 0.00000 0.00000 0.00001 0.00001 2.64956 D64 -0.34148 0.00000 0.00000 -0.00002 -0.00002 -0.34149 D65 0.34151 0.00000 0.00000 -0.00002 -0.00002 0.34149 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 1.91793 0.00000 0.00000 0.00001 0.00001 1.91794 D68 -1.77286 0.00000 0.00000 0.00001 0.00001 -1.77285 D69 -1.91795 0.00000 0.00000 0.00001 0.00001 -1.91794 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D71 2.59239 0.00000 0.00000 0.00001 0.00001 2.59239 D72 1.77284 0.00000 0.00000 0.00001 0.00001 1.77285 D73 -2.59240 0.00000 0.00000 0.00001 0.00001 -2.59239 D74 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D75 -2.16064 0.00000 0.00000 -0.00001 -0.00001 -2.16065 D76 -0.18716 0.00000 0.00000 -0.00001 -0.00001 -0.18717 D77 2.47175 0.00000 0.00000 -0.00001 -0.00001 2.47174 D78 0.64756 0.00000 0.00000 0.00001 0.00001 0.64757 D79 -1.28042 0.00000 0.00000 0.00001 0.00001 -1.28041 D80 2.44532 0.00000 0.00000 0.00001 0.00001 2.44533 D81 2.16066 0.00000 0.00000 0.00000 0.00000 2.16065 D82 0.18717 0.00000 0.00000 0.00000 0.00000 0.18717 D83 -2.47174 0.00000 0.00000 0.00000 0.00000 -2.47174 D84 -0.64758 0.00000 0.00000 0.00001 0.00001 -0.64757 D85 1.28040 0.00000 0.00000 0.00001 0.00001 1.28041 D86 -2.44534 0.00000 0.00000 0.00001 0.00001 -2.44533 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D89 -2.89299 0.00000 0.00000 0.00000 0.00000 -2.89298 D90 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D91 -0.30144 0.00000 0.00000 0.00000 0.00000 -0.30144 D92 -2.37603 0.00000 0.00000 0.00000 0.00000 -2.37603 D93 1.78325 0.00000 0.00000 0.00000 0.00000 1.78325 D94 0.30143 0.00000 0.00000 0.00001 0.00001 0.30144 D95 2.37603 0.00000 0.00000 0.00001 0.00001 2.37604 D96 -1.78325 0.00000 0.00000 0.00001 0.00001 -1.78325 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.011946D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5577 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0983 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,9) 2.301 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,15) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,10) 2.301 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R11 R(3,13) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0983 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,19) 2.34 -DE/DX = 0.0 ! ! R15 R(7,20) 2.34 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3834 -DE/DX = 0.0 ! ! R17 R(9,18) 1.3929 -DE/DX = 0.0 ! ! R18 R(9,19) 1.0814 -DE/DX = 0.0 ! ! R19 R(10,17) 1.3929 -DE/DX = 0.0 ! ! R20 R(10,20) 1.0814 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0871 -DE/DX = 0.0 ! ! R22 R(13,15) 1.4114 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R24 R(17,21) 1.4205 -DE/DX = 0.0 ! ! R25 R(18,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.8254 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.1649 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.0581 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.9627 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.1841 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.3238 -DE/DX = 0.0 ! ! A7 A(1,2,9) 94.1906 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.9486 -DE/DX = 0.0 ! ! A9 A(1,2,15) 120.6689 -DE/DX = 0.0 ! ! A10 A(9,2,12) 99.4804 -DE/DX = 0.0 ! ! A11 A(9,2,15) 97.3165 -DE/DX = 0.0 ! ! A12 A(12,2,15) 119.0005 -DE/DX = 0.0 ! ! A13 A(4,3,10) 94.1906 -DE/DX = 0.0 ! ! A14 A(4,3,11) 115.9486 -DE/DX = 0.0 ! ! A15 A(4,3,13) 120.669 -DE/DX = 0.0 ! ! A16 A(10,3,11) 99.4805 -DE/DX = 0.0 ! ! A17 A(10,3,13) 97.3161 -DE/DX = 0.0 ! ! A18 A(11,3,13) 119.0005 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.8254 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.9629 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.1841 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.1648 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.0581 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.3237 -DE/DX = 0.0 ! ! A25 A(1,5,19) 101.592 -DE/DX = 0.0 ! ! A26 A(4,7,20) 101.5923 -DE/DX = 0.0 ! ! A27 A(2,9,10) 107.0504 -DE/DX = 0.0 ! ! A28 A(2,9,18) 102.2632 -DE/DX = 0.0 ! ! A29 A(2,9,19) 88.5824 -DE/DX = 0.0 ! ! A30 A(10,9,18) 108.9512 -DE/DX = 0.0 ! ! A31 A(10,9,19) 127.2475 -DE/DX = 0.0 ! ! A32 A(18,9,19) 116.4617 -DE/DX = 0.0 ! ! A33 A(3,10,9) 107.0505 -DE/DX = 0.0 ! ! A34 A(3,10,17) 102.2636 -DE/DX = 0.0 ! ! A35 A(3,10,20) 88.582 -DE/DX = 0.0 ! ! A36 A(9,10,17) 108.9511 -DE/DX = 0.0 ! ! A37 A(9,10,20) 127.2475 -DE/DX = 0.0 ! ! A38 A(17,10,20) 116.4617 -DE/DX = 0.0 ! ! A39 A(3,13,14) 120.1309 -DE/DX = 0.0 ! ! A40 A(3,13,15) 118.5412 -DE/DX = 0.0 ! ! A41 A(14,13,15) 119.7621 -DE/DX = 0.0 ! ! A42 A(2,15,13) 118.5412 -DE/DX = 0.0 ! ! A43 A(2,15,16) 120.131 -DE/DX = 0.0 ! ! A44 A(13,15,16) 119.7621 -DE/DX = 0.0 ! ! A45 A(10,17,21) 105.8376 -DE/DX = 0.0 ! ! A46 A(9,18,21) 105.8375 -DE/DX = 0.0 ! ! A47 A(5,19,9) 104.0155 -DE/DX = 0.0 ! ! A48 A(7,20,10) 104.0148 -DE/DX = 0.0 ! ! A49 A(17,21,18) 107.2923 -DE/DX = 0.0 ! ! A50 A(17,21,22) 109.5611 -DE/DX = 0.0 ! ! A51 A(17,21,23) 109.8904 -DE/DX = 0.0 ! ! A52 A(18,21,22) 109.5611 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.8904 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -69.5237 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -172.1929 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 31.5404 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 55.0918 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -47.5775 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 156.1558 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 169.6646 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 66.9953 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) -89.2714 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0006 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.1776 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.168 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.1789 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0007 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 115.6537 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.1668 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -115.6551 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0006 -DE/DX = 0.0 ! ! D19 D(2,1,5,19) -35.5122 -DE/DX = 0.0 ! ! D20 D(4,1,5,19) 90.1665 -DE/DX = 0.0 ! ! D21 D(6,1,5,19) -151.8091 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) 64.5764 -DE/DX = 0.0 ! ! D23 D(1,2,9,18) 179.0509 -DE/DX = 0.0 ! ! D24 D(1,2,9,19) -64.1563 -DE/DX = 0.0 ! ! D25 D(12,2,9,10) -178.2268 -DE/DX = 0.0 ! ! D26 D(12,2,9,18) -63.7523 -DE/DX = 0.0 ! ! D27 D(12,2,9,19) 53.0405 -DE/DX = 0.0 ! ! D28 D(15,2,9,10) -57.0952 -DE/DX = 0.0 ! ! D29 D(15,2,9,18) 57.3793 -DE/DX = 0.0 ! ! D30 D(15,2,9,19) 174.1721 -DE/DX = 0.0 ! ! D31 D(1,2,15,13) -33.2866 -DE/DX = 0.0 ! ! D32 D(1,2,15,16) 161.0115 -DE/DX = 0.0 ! ! D33 D(9,2,15,13) 66.0246 -DE/DX = 0.0 ! ! D34 D(9,2,15,16) -99.6774 -DE/DX = 0.0 ! ! D35 D(12,2,15,13) 171.1564 -DE/DX = 0.0 ! ! D36 D(12,2,15,16) 5.4544 -DE/DX = 0.0 ! ! D37 D(10,3,4,1) 69.5242 -DE/DX = 0.0 ! ! D38 D(10,3,4,7) -55.0913 -DE/DX = 0.0 ! ! D39 D(10,3,4,8) -169.664 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 172.1936 -DE/DX = 0.0 ! ! D41 D(11,3,4,7) 47.5781 -DE/DX = 0.0 ! ! D42 D(11,3,4,8) -66.9946 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -31.5394 -DE/DX = 0.0 ! ! D44 D(13,3,4,7) -156.155 -DE/DX = 0.0 ! ! D45 D(13,3,4,8) 89.2724 -DE/DX = 0.0 ! ! D46 D(4,3,10,9) -64.5751 -DE/DX = 0.0 ! ! D47 D(4,3,10,17) -179.0497 -DE/DX = 0.0 ! ! D48 D(4,3,10,20) 64.1576 -DE/DX = 0.0 ! ! D49 D(11,3,10,9) 178.2281 -DE/DX = 0.0 ! ! D50 D(11,3,10,17) 63.7535 -DE/DX = 0.0 ! ! D51 D(11,3,10,20) -53.0392 -DE/DX = 0.0 ! ! D52 D(13,3,10,9) 57.0965 -DE/DX = 0.0 ! ! D53 D(13,3,10,17) -57.3781 -DE/DX = 0.0 ! ! D54 D(13,3,10,20) -174.1708 -DE/DX = 0.0 ! ! D55 D(4,3,13,14) -161.0117 -DE/DX = 0.0 ! ! D56 D(4,3,13,15) 33.2865 -DE/DX = 0.0 ! ! D57 D(10,3,13,14) 99.6773 -DE/DX = 0.0 ! ! D58 D(10,3,13,15) -66.0245 -DE/DX = 0.0 ! ! D59 D(11,3,13,14) -5.4544 -DE/DX = 0.0 ! ! D60 D(11,3,13,15) -171.1562 -DE/DX = 0.0 ! ! D61 D(1,4,7,20) -90.1674 -DE/DX = 0.0 ! ! D62 D(3,4,7,20) 35.5113 -DE/DX = 0.0 ! ! D63 D(8,4,7,20) 151.8081 -DE/DX = 0.0 ! ! D64 D(1,5,19,9) -19.5651 -DE/DX = 0.0 ! ! D65 D(4,7,20,10) 19.567 -DE/DX = 0.0 ! ! D66 D(2,9,10,3) -0.0008 -DE/DX = 0.0 ! ! D67 D(2,9,10,17) 109.8894 -DE/DX = 0.0 ! ! D68 D(2,9,10,20) -101.5774 -DE/DX = 0.0 ! ! D69 D(18,9,10,3) -109.8904 -DE/DX = 0.0 ! ! D70 D(18,9,10,17) -0.0003 -DE/DX = 0.0 ! ! D71 D(18,9,10,20) 148.5329 -DE/DX = 0.0 ! ! D72 D(19,9,10,3) 101.5762 -DE/DX = 0.0 ! ! D73 D(19,9,10,17) -148.5336 -DE/DX = 0.0 ! ! D74 D(19,9,10,20) -0.0004 -DE/DX = 0.0 ! ! D75 D(2,9,18,21) -123.7958 -DE/DX = 0.0 ! ! D76 D(10,9,18,21) -10.7235 -DE/DX = 0.0 ! ! D77 D(19,9,18,21) 141.6208 -DE/DX = 0.0 ! ! D78 D(2,9,19,5) 37.1027 -DE/DX = 0.0 ! ! D79 D(10,9,19,5) -73.3626 -DE/DX = 0.0 ! ! D80 D(18,9,19,5) 140.1064 -DE/DX = 0.0 ! ! D81 D(3,10,17,21) 123.7965 -DE/DX = 0.0 ! ! D82 D(9,10,17,21) 10.724 -DE/DX = 0.0 ! ! D83 D(20,10,17,21) -141.6202 -DE/DX = 0.0 ! ! D84 D(3,10,20,7) -37.1036 -DE/DX = 0.0 ! ! D85 D(9,10,20,7) 73.3615 -DE/DX = 0.0 ! ! D86 D(17,10,20,7) -140.1076 -DE/DX = 0.0 ! ! D87 D(3,13,15,2) -0.0002 -DE/DX = 0.0 ! ! D88 D(3,13,15,16) 165.7558 -DE/DX = 0.0 ! ! D89 D(14,13,15,2) -165.756 -DE/DX = 0.0 ! ! D90 D(14,13,15,16) 0.0 -DE/DX = 0.0 ! ! D91 D(10,17,21,18) -17.271 -DE/DX = 0.0 ! ! D92 D(10,17,21,22) -136.1366 -DE/DX = 0.0 ! ! D93 D(10,17,21,23) 102.1728 -DE/DX = 0.0 ! ! D94 D(9,18,21,17) 17.2708 -DE/DX = 0.0 ! ! D95 D(9,18,21,22) 136.1364 -DE/DX = 0.0 ! ! D96 D(9,18,21,23) -102.173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d)|C9H12O2|JDN15|07-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-2.082746,-0.778846,-0.707338|C, -1.102826,-1.36639,0.286972|C,-1.102842,1.366395,0.286939|C,-2.082749, 0.778815,-0.707363|H,-1.882846,-1.171798,-1.713289|H,-3.087785,-1.1398 89,-0.448997|H,-1.882839,1.171738,-1.713323|H,-3.087792,1.139863,-0.44 9045|C,0.755789,-0.691703,-0.88993|C,0.755789,0.691697,-0.889934|H,-0. 964005,2.445341,0.238333|H,-0.963976,-2.445335,0.238391|C,-0.813623,0. 705735,1.466744|H,-0.370332,1.245373,2.299824|C,-0.813613,-0.705699,1. 466761|H,-0.370314,-1.245311,2.299853|O,1.797158,1.144046,-0.083095|O, 1.797162,-1.144049,-0.083094|H,0.450587,-1.346234,-1.694836|H,0.450593 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 12:12:55 2018.