Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1800. 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 22-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\b3lyp _ts_recalc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 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; --------------- b3lyp_ts_recalc --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.8159 -0.70998 1.4649 C -0.81066 0.70181 1.46822 C -1.09765 1.36584 0.28999 C -1.10941 -1.36738 0.28501 H -0.37371 -1.25295 2.29643 H -0.36442 1.23772 2.30212 H -0.95552 2.44448 0.24386 H -0.97336 -2.44653 0.2335 C -2.08472 -0.77372 -0.70995 H -1.88312 -1.16381 -1.7167 H -3.09155 -1.13297 -0.45599 C -2.08077 0.78393 -0.70458 H -3.08432 1.14665 -0.44295 H -1.88182 1.17969 -1.70961 C 2.58734 -0.00223 0.20769 C 0.75687 -0.68997 -0.89309 C 0.75596 0.69293 -0.8882 H 3.49449 -0.00135 -0.42245 H 0.4484 -1.34372 -1.69719 H 0.45114 1.34991 -1.69127 H 2.8555 -0.00549 1.26785 O 1.79627 -1.14522 -0.08608 O 1.79772 1.14285 -0.07986 Add virtual bond connecting atoms C16 and C4 Dist= 4.36D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.34D+00. Add virtual bond connecting atoms H19 and H10 Dist= 4.42D+00. Add virtual bond connecting atoms H20 and H14 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4118 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3822 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3826 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.2971 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5145 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.3086 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0988 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(10,19) 2.3385 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(14,20) 2.3392 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4207 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4203 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3829 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0813 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.3924 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3932 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5814 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7459 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1174 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5223 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.756 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.1434 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 118.9956 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.6491 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.4062 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.941 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 99.3878 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 94.268 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.0253 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.7391 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 97.1456 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.9679 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 99.5352 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 94.0329 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 110.167 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 108.0651 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8358 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3033 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9684 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1772 calculate D2E/DX2 analytically ! ! A25 A(9,10,19) 101.6935 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8353 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 108.0385 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 110.1725 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.186 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.9552 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.3308 calculate D2E/DX2 analytically ! ! A32 A(12,14,20) 101.519 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.5903 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.875 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.9039 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.5483 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.5724 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.2885 calculate D2E/DX2 analytically ! ! A39 A(4,16,17) 106.923 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 88.3648 calculate D2E/DX2 analytically ! ! A41 A(4,16,22) 102.2249 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.3767 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9887 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 116.5061 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 107.174 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 88.5941 calculate D2E/DX2 analytically ! ! A47 A(3,17,23) 102.1916 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.2342 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.9346 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 116.4513 calculate D2E/DX2 analytically ! ! A51 A(10,19,16) 104.13 calculate D2E/DX2 analytically ! ! A52 A(14,20,17) 104.0482 calculate D2E/DX2 analytically ! ! A53 A(15,22,16) 105.8096 calculate D2E/DX2 analytically ! ! A54 A(15,23,17) 105.831 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0911 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -165.793 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 165.71 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0081 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 171.0759 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -33.0573 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 65.9766 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.3289 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 161.1958 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -99.7704 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -171.1975 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 33.3327 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -66.1215 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -5.5526 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -161.0224 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 99.5234 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -31.6919 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 89.1151 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -156.3106 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 172.1253 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -67.0676 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 47.5067 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) 69.522 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) -169.671 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) -55.0967 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 57.0395 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -174.2109 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) -57.432 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 178.1672 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) -53.0832 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,23) 63.6957 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -64.642 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,20) 64.1076 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,23) -179.1135 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 155.847 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -89.5996 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 31.215 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -47.5847 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 66.9687 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -172.2167 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) 55.0686 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) 169.622 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) -69.5634 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -57.1661 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) 174.0708 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,22) 57.2854 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -178.2908 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) 52.946 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,22) -63.8393 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,17) 64.5189 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,19) -64.2442 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,22) 178.9704 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,19) -35.5821 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,19) -151.8771 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,19) 90.1156 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) 0.2689 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -119.8815 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 124.4588 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -123.9241 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 115.9255 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.2658 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 120.4472 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.2968 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -115.3629 calculate D2E/DX2 analytically ! ! D65 D(9,10,19,16) -19.7949 calculate D2E/DX2 analytically ! ! D66 D(3,12,14,20) 35.4471 calculate D2E/DX2 analytically ! ! D67 D(9,12,14,20) -90.2445 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,20) 151.7287 calculate D2E/DX2 analytically ! ! D69 D(12,14,20,17) 19.5301 calculate D2E/DX2 analytically ! ! D70 D(18,15,22,16) -102.0911 calculate D2E/DX2 analytically ! ! D71 D(21,15,22,16) 136.228 calculate D2E/DX2 analytically ! ! D72 D(23,15,22,16) 17.358 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) 102.1558 calculate D2E/DX2 analytically ! ! D74 D(21,15,23,17) -136.1291 calculate D2E/DX2 analytically ! ! D75 D(22,15,23,17) -17.2747 calculate D2E/DX2 analytically ! ! D76 D(4,16,17,3) 0.0859 calculate D2E/DX2 analytically ! ! D77 D(4,16,17,20) -101.6044 calculate D2E/DX2 analytically ! ! D78 D(4,16,17,23) 109.9447 calculate D2E/DX2 analytically ! ! D79 D(19,16,17,3) 101.3245 calculate D2E/DX2 analytically ! ! D80 D(19,16,17,20) -0.3658 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,23) -148.8168 calculate D2E/DX2 analytically ! ! D82 D(22,16,17,3) -109.716 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,20) 148.5937 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,23) 0.1427 calculate D2E/DX2 analytically ! ! D85 D(4,16,19,10) 37.1947 calculate D2E/DX2 analytically ! ! D86 D(17,16,19,10) -72.9653 calculate D2E/DX2 analytically ! ! D87 D(22,16,19,10) 140.0495 calculate D2E/DX2 analytically ! ! D88 D(4,16,22,15) -123.7888 calculate D2E/DX2 analytically ! ! D89 D(17,16,22,15) -10.8632 calculate D2E/DX2 analytically ! ! D90 D(19,16,22,15) 141.8855 calculate D2E/DX2 analytically ! ! D91 D(3,17,20,14) -37.1028 calculate D2E/DX2 analytically ! ! D92 D(16,17,20,14) 73.527 calculate D2E/DX2 analytically ! ! D93 D(23,17,20,14) -140.0313 calculate D2E/DX2 analytically ! ! D94 D(3,17,23,15) 123.8137 calculate D2E/DX2 analytically ! ! D95 D(16,17,23,15) 10.6421 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,15) -141.6291 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815895 -0.709982 1.464901 2 6 0 -0.810664 0.701811 1.468224 3 6 0 -1.097651 1.365840 0.289985 4 6 0 -1.109409 -1.367377 0.285007 5 1 0 -0.373709 -1.252952 2.296428 6 1 0 -0.364421 1.237718 2.302117 7 1 0 -0.955519 2.444477 0.243859 8 1 0 -0.973358 -2.446532 0.233503 9 6 0 -2.084718 -0.773717 -0.709951 10 1 0 -1.883118 -1.163807 -1.716698 11 1 0 -3.091548 -1.132973 -0.455988 12 6 0 -2.080765 0.783930 -0.704583 13 1 0 -3.084324 1.146652 -0.442951 14 1 0 -1.881824 1.179691 -1.709614 15 6 0 2.587335 -0.002232 0.207693 16 6 0 0.756869 -0.689974 -0.893089 17 6 0 0.755961 0.692928 -0.888204 18 1 0 3.494487 -0.001353 -0.422452 19 1 0 0.448400 -1.343717 -1.697187 20 1 0 0.451135 1.349905 -1.691273 21 1 0 2.855500 -0.005487 1.267849 22 8 0 1.796274 -1.145219 -0.086075 23 8 0 1.797715 1.142847 -0.079861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411807 0.000000 3 C 2.401843 1.382586 0.000000 4 C 1.382197 2.402247 2.733247 0.000000 5 H 1.087098 2.167475 3.377570 2.144799 0.000000 6 H 2.167555 1.087063 2.145394 3.377908 2.490694 7 H 3.385417 2.134698 1.088938 3.815181 4.268785 8 H 2.134653 3.385715 3.814816 1.088916 2.457615 9 C 2.518721 2.923156 2.559664 1.514464 3.492210 10 H 3.386369 3.843750 3.323078 2.155664 4.288525 11 H 3.007878 3.503064 3.282707 2.129059 3.869992 12 C 2.922042 2.518132 1.514694 2.559481 4.008615 13 H 3.497536 3.003332 2.128875 3.278804 4.539794 14 H 3.845077 3.387389 2.155916 3.326063 4.923468 15 C 3.696411 3.692020 3.931605 3.941512 3.833392 16 C 2.834449 3.157535 3.010860 2.308631 3.430477 17 C 3.158479 2.829690 2.297132 3.016767 3.899293 18 H 4.758534 4.754305 4.844018 4.854109 4.890986 19 H 3.463937 3.973569 3.698760 2.521195 4.078365 20 H 3.976171 3.463320 2.514831 3.704673 4.832907 21 H 3.743566 3.739141 4.296994 4.305952 3.611362 22 O 3.068939 3.552955 3.849888 2.937695 3.224400 23 O 3.556715 3.065081 2.927398 3.858202 4.012690 6 7 8 9 10 6 H 0.000000 7 H 2.458066 0.000000 8 H 4.268919 4.891052 0.000000 9 C 4.009719 3.541414 2.218904 0.000000 10 H 4.921853 4.209981 2.505261 1.098341 0.000000 11 H 4.545827 4.224992 2.586032 1.098758 1.746609 12 C 3.491705 2.218814 3.541503 1.557661 2.203888 13 H 3.865432 2.586091 4.221935 2.181357 2.898887 14 H 4.289506 2.504752 4.213135 2.203700 2.343509 15 C 3.825827 4.305753 4.319005 4.823416 5.003747 16 C 3.896489 3.748294 2.710792 2.848714 2.805776 17 C 3.424938 2.697898 3.755660 3.201918 3.331457 18 H 4.883620 5.121387 5.135252 5.639746 5.651991 19 H 4.828966 4.482082 2.639159 2.777809 2.338530 20 H 4.077362 2.630874 4.488527 3.450118 3.430471 21 H 3.603215 4.644862 4.657116 5.376581 5.718717 22 O 4.006302 4.535101 3.076753 3.948333 4.024575 23 O 3.218331 3.062570 4.545403 4.375330 4.642028 11 12 13 14 15 11 H 0.000000 12 C 2.181284 0.000000 13 H 2.279674 1.098703 0.000000 14 H 2.895414 1.098313 1.746864 0.000000 15 C 5.828272 4.820939 5.823314 5.004637 0.000000 16 C 3.898412 3.203138 4.281423 3.335425 2.243951 17 C 4.280660 2.844119 3.892545 2.805274 2.244586 18 H 6.682630 5.637349 6.678255 5.652997 1.104540 19 H 3.757156 3.450916 4.500576 3.434776 3.162782 20 H 4.499024 2.775681 3.754875 2.339232 3.161913 21 H 6.293665 5.374047 6.287748 5.719456 1.093551 22 O 4.901815 4.374426 5.403727 4.644297 1.420738 23 O 5.406082 3.944833 4.895524 4.024483 1.420350 16 17 18 19 20 16 C 0.000000 17 C 1.382911 0.000000 18 H 2.861861 2.863298 0.000000 19 H 1.081252 2.212910 3.564483 0.000000 20 H 2.211714 1.081415 3.563397 2.693630 0.000000 21 H 3.089082 3.089403 1.807053 4.046780 4.046537 22 O 1.392438 2.259302 2.074971 2.109940 3.257561 23 O 2.259189 1.393233 2.074993 3.258741 2.110166 21 22 23 21 H 0.000000 22 O 2.062537 0.000000 23 O 2.062499 2.288075 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 0.815895 0.709982 1.464901 2 6 0 0.810664 -0.701811 1.468224 3 6 0 1.097651 -1.365840 0.289985 4 6 0 1.109409 1.367377 0.285007 5 1 0 0.373709 1.252952 2.296428 6 1 0 0.364421 -1.237718 2.302117 7 1 0 0.955519 -2.444477 0.243859 8 1 0 0.973358 2.446532 0.233503 9 6 0 2.084718 0.773717 -0.709951 10 1 0 1.883118 1.163807 -1.716698 11 1 0 3.091548 1.132973 -0.455988 12 6 0 2.080765 -0.783930 -0.704583 13 1 0 3.084324 -1.146652 -0.442951 14 1 0 1.881824 -1.179691 -1.709614 15 6 0 -2.587335 0.002232 0.207693 16 6 0 -0.756869 0.689974 -0.893089 17 6 0 -0.755961 -0.692928 -0.888204 18 1 0 -3.494487 0.001354 -0.422452 19 1 0 -0.448400 1.343717 -1.697187 20 1 0 -0.451135 -1.349905 -1.691273 21 1 0 -2.855500 0.005487 1.267849 22 8 0 -1.796274 1.145219 -0.086075 23 8 0 -1.797715 -1.142847 -0.079861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531981 0.9990126 0.9273890 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.541818053606 1.341671542274 2.768261632654 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 1.541818053606 1.341671542274 2.768261632654 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 1.541818053606 1.341671542274 2.768261632654 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.541818053606 1.341671542274 2.768261632654 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.531932582372 -1.326230582889 2.774541192594 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 1.531932582372 -1.326230582889 2.774541192594 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 1.531932582372 -1.326230582889 2.774541192594 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.531932582372 -1.326230582889 2.774541192594 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.074259268461 -2.581063600978 0.547992163509 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 2.074259268461 -2.581063600978 0.547992163509 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 2.074259268461 -2.581063600978 0.547992163509 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.074259268461 -2.581063600978 0.547992163509 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.096479275909 2.583967988155 0.538585106819 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 2.096479275909 2.583967988155 0.538585106819 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 2.096479275909 2.583967988155 0.538585106819 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.096479275909 2.583967988155 0.538585106819 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.706207734509 2.367736238942 4.339619934754 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 0.706207734509 2.367736238942 4.339619934754 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.688655404526 -2.338947946388 4.350370586724 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 0.688655404526 -2.338947946388 4.350370586724 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.805668473968 -4.619392096180 0.460826655903 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 1.805668473968 -4.619392096180 0.460826655903 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.839380385693 4.623275423333 0.441256652071 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 1.839380385693 4.623275423333 0.441256652071 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.939546048881 1.462112955301 -1.341613026905 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 3.939546048881 1.462112955301 -1.341613026905 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 3.939546048881 1.462112955301 -1.341613026905 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.939546048881 1.462112955301 -1.341613026905 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.558577347206 2.199276267293 -3.244089142009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.558577347206 2.199276267293 -3.244089142009 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.842179091114 2.141008183085 -0.861692509019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.842179091114 2.141008183085 -0.861692509019 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.932075615222 -1.481413285531 -1.331468977023 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 C12 Shell 34 SP 3 bf 89 - 92 3.932075615222 -1.481413285531 -1.331468977023 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 C12 Shell 35 SP 1 bf 93 - 96 3.932075615222 -1.481413285531 -1.331468977023 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.932075615222 -1.481413285531 -1.331468977023 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.828527202784 -2.166858750988 -0.837056149424 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.828527202784 -2.166858750988 -0.837056149424 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.556131520644 -2.229293145384 -3.230702322083 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.556131520644 -2.229293145384 -3.230702322083 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.889354770942 0.004218628241 0.392482820581 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 42 SP 3 bf 108 - 111 -4.889354770942 0.004218628241 0.392482820581 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 43 SP 1 bf 112 - 115 -4.889354770942 0.004218628241 0.392482820581 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.889354770942 0.004218628241 0.392482820581 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.430275182503 1.303862251423 -1.687693691429 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 C16 Shell 46 SP 3 bf 123 - 126 -1.430275182503 1.303862251423 -1.687693691429 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 C16 Shell 47 SP 1 bf 127 - 130 -1.430275182503 1.303862251423 -1.687693691429 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.430275182503 1.303862251423 -1.687693691429 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.428559618585 -1.309443797399 -1.678462379270 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 C17 Shell 50 SP 3 bf 138 - 141 -1.428559618585 -1.309443797399 -1.678462379270 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 C17 Shell 51 SP 1 bf 142 - 145 -1.428559618585 -1.309443797399 -1.678462379270 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.428559618585 -1.309443797399 -1.678462379270 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.603623612037 0.002557760624 -0.798318653426 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.603623612037 0.002557760624 -0.798318653426 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.847353106695 2.539257414143 -3.207218695430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.847353106695 2.539257414143 -3.207218695430 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.852522106444 -2.550950470765 -3.196042855080 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.852522106444 -2.550950470765 -3.196042855080 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -5.396113178644 0.010369746415 2.395887318717 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -5.396113178644 0.010369746415 2.395887318717 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.394465872457 2.164150855841 -0.162658246024 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 O22 Shell 62 SP 3 bf 161 - 164 -3.394465872457 2.164150855841 -0.162658246024 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 O22 Shell 63 SP 1 bf 165 - 168 -3.394465872457 2.164150855841 -0.162658246024 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.394465872457 2.164150855841 -0.162658246024 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.397189476437 -2.159667257805 -0.150915487835 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 O23 Shell 66 SP 3 bf 176 - 179 -3.397189476437 -2.159667257805 -0.150915487835 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 O23 Shell 67 SP 1 bf 180 - 183 -3.397189476437 -2.159667257805 -0.150915487835 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.397189476437 -2.159667257805 -0.150915487835 0.8000000000D+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 649.1344720232 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) = -500.490586500 A.U. after 15 cycles NFock= 15 Conv=0.73D-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= 1.31D-01 1.36D-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= 2.06D-02 3.62D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.72D-04 2.42D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.69D-07 6.71D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.99D-10 2.40D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.55D-13 6.09D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.03D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 389 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 -- -19.16830 -19.16800 -10.28602 -10.23729 -10.23668 Alpha occ. eigenvalues -- -10.18580 -10.18562 -10.18497 -10.18486 -10.16917 Alpha occ. eigenvalues -- -10.16866 -1.10213 -1.00640 -0.83056 -0.76111 Alpha occ. eigenvalues -- -0.73598 -0.72999 -0.64148 -0.60787 -0.60677 Alpha occ. eigenvalues -- -0.58526 -0.52886 -0.50069 -0.49470 -0.47081 Alpha occ. eigenvalues -- -0.45308 -0.45145 -0.43986 -0.40852 -0.39757 Alpha occ. eigenvalues -- -0.38845 -0.37952 -0.36269 -0.35124 -0.34588 Alpha occ. eigenvalues -- -0.32848 -0.32256 -0.31725 -0.27469 -0.19645 Alpha occ. eigenvalues -- -0.19045 Alpha virt. eigenvalues -- -0.00473 0.01562 0.08098 0.10930 0.11269 Alpha virt. eigenvalues -- 0.11961 0.13062 0.13376 0.14562 0.15449 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17516 0.18008 0.19721 Alpha virt. eigenvalues -- 0.20300 0.21255 0.24298 0.24318 0.24788 Alpha virt. eigenvalues -- 0.30568 0.31768 0.32875 0.37611 0.43563 Alpha virt. eigenvalues -- 0.47065 0.48299 0.48733 0.50575 0.53038 Alpha virt. eigenvalues -- 0.53416 0.54686 0.57021 0.57356 0.58243 Alpha virt. eigenvalues -- 0.58303 0.60602 0.62665 0.64668 0.65176 Alpha virt. eigenvalues -- 0.68033 0.69159 0.72540 0.73813 0.74711 Alpha virt. eigenvalues -- 0.76296 0.80492 0.81307 0.82470 0.83557 Alpha virt. eigenvalues -- 0.84778 0.84921 0.85912 0.86666 0.88227 Alpha virt. eigenvalues -- 0.88811 0.89116 0.89738 0.90407 0.91952 Alpha virt. eigenvalues -- 0.95058 0.96225 0.97345 0.98553 1.01112 Alpha virt. eigenvalues -- 1.05372 1.07605 1.12044 1.12983 1.14012 Alpha virt. eigenvalues -- 1.14811 1.19935 1.20312 1.25149 1.29050 Alpha virt. eigenvalues -- 1.31400 1.32961 1.39967 1.41464 1.44114 Alpha virt. eigenvalues -- 1.46286 1.48691 1.53307 1.56383 1.58408 Alpha virt. eigenvalues -- 1.62871 1.64398 1.67940 1.73254 1.74671 Alpha virt. eigenvalues -- 1.75967 1.79210 1.85802 1.87102 1.89409 Alpha virt. eigenvalues -- 1.89837 1.94411 1.96119 1.96328 1.98886 Alpha virt. eigenvalues -- 2.01291 2.01536 2.02302 2.05955 2.07793 Alpha virt. eigenvalues -- 2.09830 2.11351 2.18111 2.18374 2.23795 Alpha virt. eigenvalues -- 2.26172 2.27821 2.27941 2.31626 2.31890 Alpha virt. eigenvalues -- 2.37249 2.41493 2.44887 2.45995 2.46404 Alpha virt. eigenvalues -- 2.48226 2.51058 2.55032 2.59093 2.63404 Alpha virt. eigenvalues -- 2.64888 2.67416 2.69210 2.70147 2.75492 Alpha virt. eigenvalues -- 2.76734 2.80379 2.88933 2.89679 2.94362 Alpha virt. eigenvalues -- 3.13312 3.13796 4.01174 4.12449 4.12770 Alpha virt. eigenvalues -- 4.22299 4.28838 4.36071 4.37969 4.44851 Alpha virt. eigenvalues -- 4.50880 4.60298 4.87065 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16830 -19.16800 -10.28602 -10.23729 -10.23668 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00015 -0.00014 2 2S 0.00007 -0.00005 -0.00002 -0.00020 -0.00033 3 2PX -0.00007 0.00001 0.00004 0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00003 0.00000 -0.00004 0.00014 0.00015 6 3S -0.00076 0.00061 0.00054 0.00019 0.00042 7 3PX 0.00009 -0.00005 -0.00004 -0.00015 -0.00042 8 3PY 0.00022 -0.00018 0.00012 -0.00015 -0.00110 9 3PZ 0.00030 -0.00016 -0.00012 -0.00011 0.00054 10 4XX 0.00009 -0.00002 -0.00003 -0.00015 -0.00016 11 4YY 0.00005 -0.00001 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 -0.00001 0.00000 -0.00014 -0.00013 13 4XY -0.00001 0.00002 -0.00001 0.00004 0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00003 0.00002 15 4YZ -0.00001 0.00001 0.00000 -0.00004 0.00000 16 2 C 1S -0.00001 0.00003 -0.00001 -0.00016 0.00013 17 2S -0.00005 0.00007 -0.00003 -0.00022 0.00032 18 2PX 0.00001 -0.00007 0.00005 0.00009 -0.00004 19 2PY 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 20 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 21 3S 0.00062 -0.00074 0.00058 0.00023 -0.00041 22 3PX -0.00005 0.00009 -0.00004 -0.00016 0.00041 23 3PY 0.00018 -0.00022 -0.00012 0.00021 -0.00110 24 3PZ -0.00017 0.00029 -0.00014 -0.00009 -0.00054 25 4XX -0.00002 0.00009 -0.00003 -0.00016 0.00015 26 4YY -0.00001 0.00005 -0.00001 -0.00013 0.00013 27 4ZZ -0.00001 0.00004 0.00000 -0.00015 0.00012 28 4XY -0.00002 0.00001 0.00001 -0.00004 0.00007 29 4XZ 0.00000 0.00002 -0.00002 0.00004 -0.00002 30 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00024 32 2S 0.00001 -0.00014 0.00008 -0.00042 0.00093 33 2PX -0.00001 -0.00005 -0.00004 0.00007 -0.00004 34 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00001 0.00003 0.00002 -0.00002 0.00005 36 3S -0.00023 0.00101 -0.00056 0.00153 -0.00416 37 3PX 0.00007 0.00013 0.00018 -0.00080 0.00115 38 3PY -0.00012 0.00041 -0.00038 0.00031 -0.00133 39 3PZ -0.00009 -0.00031 -0.00030 -0.00005 -0.00026 40 4XX -0.00001 0.00003 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00011 0.00021 43 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00009 -0.00009 45 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00000 0.00003 -0.00008 -0.00025 47 2S -0.00014 0.00001 0.00007 -0.00038 -0.00094 48 2PX -0.00005 -0.00001 -0.00004 0.00006 0.00005 49 2PY 0.00001 0.00001 -0.00004 0.00006 0.00013 50 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 51 3S 0.00102 -0.00022 -0.00053 0.00133 0.00420 52 3PX 0.00012 0.00007 0.00018 -0.00074 -0.00117 53 3PY -0.00041 0.00011 0.00037 -0.00024 -0.00134 54 3PZ -0.00030 -0.00010 -0.00029 -0.00005 0.00027 55 4XX 0.00003 -0.00001 0.00004 -0.00002 -0.00012 56 4YY -0.00001 -0.00001 0.00003 -0.00017 -0.00029 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 58 4XY -0.00001 0.00000 -0.00002 0.00008 0.00014 59 4XZ -0.00001 0.00001 0.00002 0.00008 0.00009 60 4YZ 0.00002 0.00001 0.00002 0.00000 0.00001 61 5 H 1S 0.00004 -0.00002 -0.00003 0.00005 -0.00002 62 2S -0.00005 0.00002 -0.00005 -0.00014 -0.00014 63 6 H 1S -0.00002 0.00004 -0.00003 0.00005 0.00002 64 2S 0.00002 -0.00005 -0.00005 -0.00014 0.00013 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 66 2S -0.00002 0.00007 -0.00012 -0.00010 0.00006 67 8 H 1S 0.00000 0.00000 0.00000 -0.00006 -0.00009 68 2S 0.00007 -0.00002 -0.00012 -0.00011 -0.00006 69 9 C 1S 0.00002 -0.00001 -0.00002 -0.00007 -0.00005 70 2S 0.00013 -0.00003 -0.00005 -0.00009 -0.00007 71 2PX -0.00001 0.00001 0.00004 0.00012 0.00015 72 2PY -0.00002 -0.00002 0.00004 0.00003 -0.00001 73 2PZ -0.00002 0.00000 0.00000 0.00005 -0.00002 74 3S -0.00093 0.00024 0.00002 0.00022 -0.00052 75 3PX 0.00044 -0.00016 -0.00022 -0.00030 -0.00031 76 3PY 0.00006 -0.00016 -0.00016 0.00003 0.00019 77 3PZ -0.00017 0.00001 0.00006 -0.00027 -0.00052 78 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 79 4YY 0.00003 0.00000 -0.00003 -0.00005 -0.00004 80 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 81 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 82 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 83 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 84 10 H 1S 0.00006 -0.00002 -0.00002 -0.00003 -0.00004 85 2S -0.00003 0.00001 0.00007 -0.00036 -0.00027 86 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00005 87 2S -0.00008 0.00005 0.00011 0.00031 0.00037 88 12 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 89 2S -0.00003 0.00013 -0.00005 -0.00009 0.00007 90 2PX 0.00002 -0.00001 0.00004 0.00013 -0.00014 91 2PY 0.00002 0.00002 -0.00004 -0.00003 -0.00001 92 2PZ 0.00000 -0.00002 0.00000 0.00005 0.00002 93 3S 0.00025 -0.00093 0.00003 0.00019 0.00052 94 3PX -0.00016 0.00044 -0.00022 -0.00031 0.00030 95 3PY 0.00016 -0.00006 0.00017 -0.00004 0.00019 96 3PZ 0.00001 -0.00017 0.00006 -0.00030 0.00051 97 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00005 98 4YY 0.00000 0.00003 -0.00003 -0.00005 0.00004 99 4ZZ 0.00000 0.00002 -0.00002 -0.00003 0.00003 100 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 101 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 102 4YZ 0.00000 0.00000 0.00002 -0.00002 0.00005 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 104 2S 0.00006 -0.00008 0.00011 0.00032 -0.00035 105 14 H 1S -0.00002 0.00006 -0.00002 -0.00003 0.00004 106 2S 0.00001 -0.00002 0.00007 -0.00037 0.00026 107 15 C 1S 0.00001 0.00001 0.99303 0.00002 0.00000 108 2S 0.00026 0.00026 0.04865 -0.00053 -0.00001 109 2PX 0.00019 0.00019 0.00093 0.00014 0.00000 110 2PY 0.00031 -0.00031 0.00000 0.00000 -0.00006 111 2PZ -0.00005 -0.00005 -0.00040 -0.00001 0.00000 112 3S -0.00194 -0.00197 -0.01346 0.00268 0.00006 113 3PX -0.00057 -0.00058 -0.00022 0.00125 0.00003 114 3PY -0.00084 0.00083 0.00000 0.00000 -0.00003 115 3PZ 0.00008 0.00008 0.00041 -0.00116 -0.00003 116 4XX 0.00010 0.00010 -0.00874 0.00017 0.00000 117 4YY 0.00026 0.00027 -0.00875 0.00004 0.00000 118 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 119 4XY 0.00014 -0.00013 0.00000 0.00000 0.00004 120 4XZ -0.00004 -0.00004 -0.00006 -0.00017 0.00000 121 4YZ -0.00004 0.00004 0.00000 0.00000 -0.00006 122 16 C 1S 0.00001 -0.00001 -0.00012 0.68763 0.71647 123 2S 0.00029 0.00007 -0.00037 0.03387 0.03631 124 2PX -0.00025 0.00005 -0.00006 -0.00041 -0.00033 125 2PY 0.00015 0.00003 0.00013 0.00029 -0.00006 126 2PZ 0.00022 -0.00003 0.00003 0.00051 0.00063 127 3S -0.00208 0.00021 0.00099 -0.00683 -0.01902 128 3PX 0.00102 -0.00048 -0.00085 -0.00005 -0.00001 129 3PY -0.00068 -0.00002 -0.00051 -0.00065 0.00446 130 3PZ -0.00095 0.00042 0.00071 -0.00053 -0.00252 131 4XX 0.00010 -0.00002 0.00012 -0.00626 -0.00624 132 4YY 0.00009 -0.00011 -0.00003 -0.00631 -0.00603 133 4ZZ 0.00004 -0.00005 -0.00006 -0.00622 -0.00620 134 4XY -0.00007 -0.00002 0.00004 -0.00009 0.00004 135 4XZ -0.00007 0.00001 -0.00017 -0.00019 -0.00021 136 4YZ 0.00007 0.00003 0.00001 -0.00008 -0.00001 137 17 C 1S -0.00001 0.00000 -0.00012 0.71614 -0.68798 138 2S 0.00006 0.00029 -0.00038 0.03532 -0.03491 139 2PX 0.00005 -0.00025 -0.00006 -0.00042 0.00031 140 2PY -0.00002 -0.00015 -0.00013 -0.00028 -0.00007 141 2PZ -0.00003 0.00022 0.00003 0.00054 -0.00060 142 3S 0.00024 -0.00208 0.00100 -0.00770 0.01878 143 3PX -0.00050 0.00101 -0.00084 -0.00004 0.00001 144 3PY 0.00001 0.00067 0.00051 0.00045 0.00448 145 3PZ 0.00043 -0.00094 0.00071 -0.00067 0.00247 146 4XX -0.00002 0.00010 0.00012 -0.00650 0.00598 147 4YY -0.00011 0.00009 -0.00003 -0.00654 0.00576 148 4ZZ -0.00005 0.00004 -0.00006 -0.00647 0.00594 149 4XY 0.00002 0.00007 -0.00004 0.00009 0.00005 150 4XZ 0.00001 -0.00007 -0.00017 -0.00020 0.00020 151 4YZ -0.00003 -0.00007 -0.00001 0.00008 -0.00001 152 18 H 1S 0.00009 0.00009 -0.00010 -0.00021 -0.00001 153 2S -0.00001 -0.00001 0.00276 -0.00014 -0.00001 154 19 H 1S 0.00009 0.00007 0.00007 -0.00027 -0.00009 155 2S 0.00000 0.00010 0.00032 0.00161 0.00091 156 20 H 1S 0.00007 0.00009 0.00006 -0.00027 0.00008 157 2S 0.00010 0.00001 0.00031 0.00164 -0.00086 158 21 H 1S 0.00012 0.00012 -0.00017 -0.00001 0.00000 159 2S 0.00010 0.00010 0.00248 0.00023 0.00001 160 22 O 1S 0.99268 0.00774 -0.00006 -0.00002 -0.00013 161 2S 0.02575 0.00028 0.00005 0.00012 -0.00030 162 2PX 0.00012 -0.00001 0.00010 -0.00010 -0.00007 163 2PY -0.00088 0.00002 0.00000 -0.00004 0.00003 164 2PZ -0.00031 0.00000 -0.00005 0.00003 0.00003 165 3S 0.01316 -0.00016 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2PX 0.60659 140 2PY 0.75488 141 2PZ 0.64366 142 3S 0.48915 143 3PX 0.27372 144 3PY 0.17619 145 3PZ 0.24785 146 4XX -0.00673 147 4YY 0.00498 148 4ZZ -0.00154 149 4XY 0.01211 150 4XZ 0.01185 151 4YZ 0.01348 152 18 H 1S 0.54064 153 2S 0.33336 154 19 H 1S 0.52885 155 2S 0.31097 156 20 H 1S 0.52886 157 2S 0.31101 158 21 H 1S 0.54105 159 2S 0.30636 160 22 O 1S 1.99235 161 2S 0.89854 162 2PX 0.90486 163 2PY 0.96648 164 2PZ 1.04349 165 3S 1.01124 166 3PX 0.48655 167 3PY 0.56119 168 3PZ 0.60012 169 4XX 0.00296 170 4YY -0.00143 171 4ZZ -0.00752 172 4XY 0.00879 173 4XZ 0.00461 174 4YZ 0.00586 175 23 O 1S 1.99235 176 2S 0.89844 177 2PX 0.90476 178 2PY 0.96601 179 2PZ 1.04413 180 3S 1.01146 181 3PX 0.48644 182 3PY 0.56098 183 3PZ 0.60085 184 4XX 0.00297 185 4YY -0.00140 186 4ZZ -0.00757 187 4XY 0.00875 188 4XZ 0.00464 189 4YZ 0.00582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.862301 0.513105 -0.040344 0.568988 0.366915 -0.050025 2 C 0.513105 4.864778 0.567821 -0.040467 -0.050117 0.366960 3 C -0.040344 0.567821 4.997362 -0.023110 0.005867 -0.049060 4 C 0.568988 -0.040467 -0.023110 4.995402 -0.049089 0.005862 5 H 0.366915 -0.050117 0.005867 -0.049089 0.612156 -0.007049 6 H -0.050025 0.366960 -0.049060 0.005862 -0.007049 0.611972 7 H 0.007062 -0.038389 0.361706 0.000199 -0.000146 -0.007913 8 H -0.038378 0.007050 0.000193 0.361745 -0.007927 -0.000146 9 C -0.024818 -0.030183 -0.034973 0.371615 0.005633 -0.000115 10 H 0.003458 0.000905 0.001604 -0.037674 -0.000185 0.000016 11 H -0.005770 0.001807 0.002238 -0.034370 -0.000065 -0.000001 12 C -0.030103 -0.024737 0.370957 -0.035108 -0.000117 0.005624 13 H 0.001842 -0.005844 -0.034221 0.002171 -0.000002 -0.000065 14 H 0.000897 0.003501 -0.037719 0.001652 0.000016 -0.000185 15 C 0.002074 0.002124 0.001072 0.001043 0.000107 0.000111 16 C -0.013848 -0.027285 -0.005165 0.107268 0.000053 0.000243 17 C -0.026858 -0.014632 0.108297 -0.004960 0.000251 0.000023 18 H 0.000170 0.000175 -0.000105 -0.000103 0.000002 0.000002 19 H -0.000284 0.001161 0.001562 -0.025024 -0.000105 0.000012 20 H 0.001145 -0.000222 -0.025524 0.001556 0.000012 -0.000105 21 H -0.000024 -0.000029 0.000226 0.000218 0.000088 0.000088 22 O 0.001605 0.002554 -0.000079 -0.020145 0.000443 -0.000013 23 O 0.002435 0.001626 -0.020614 -0.000048 -0.000014 0.000477 7 8 9 10 11 12 1 C 0.007062 -0.038378 -0.024818 0.003458 -0.005770 -0.030103 2 C -0.038389 0.007050 -0.030183 0.000905 0.001807 -0.024737 3 C 0.361706 0.000193 -0.034973 0.001604 0.002238 0.370957 4 C 0.000199 0.361745 0.371615 -0.037674 -0.034370 -0.035108 5 H -0.000146 -0.007927 0.005633 -0.000185 -0.000065 -0.000117 6 H -0.007913 -0.000146 -0.000115 0.000016 -0.000001 0.005624 7 H 0.610140 -0.000003 0.005214 -0.000165 -0.000108 -0.053204 8 H -0.000003 0.610191 -0.053275 -0.001207 -0.000531 0.005212 9 C 0.005214 -0.053275 5.074642 0.356881 0.368706 0.329068 10 H -0.000165 -0.001207 0.356881 0.625334 -0.043522 -0.028710 11 H -0.000108 -0.000531 0.368706 -0.043522 0.601585 -0.035200 12 C -0.053204 0.005212 0.329068 -0.028710 -0.035200 5.075632 13 H -0.000537 -0.000109 -0.035098 0.004721 -0.010684 0.368607 14 H -0.001219 -0.000164 -0.028769 -0.011490 0.004701 0.356897 15 C -0.000075 -0.000071 0.000003 -0.000011 0.000000 0.000003 16 C 0.000960 -0.008741 -0.015879 -0.005307 0.002081 -0.008706 17 C -0.008986 0.000921 -0.008569 0.000454 0.000390 -0.016635 18 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000004 19 H -0.000045 0.000025 -0.002085 0.007903 -0.000273 0.000188 20 H -0.000018 -0.000044 0.000157 -0.000514 0.000014 -0.002058 21 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 22 O -0.000014 0.000681 0.000348 0.000142 -0.000024 0.000174 23 O 0.000704 -0.000013 0.000168 -0.000004 -0.000001 0.000380 13 14 15 16 17 18 1 C 0.001842 0.000897 0.002074 -0.013848 -0.026858 0.000170 2 C -0.005844 0.003501 0.002124 -0.027285 -0.014632 0.000175 3 C -0.034221 -0.037719 0.001072 -0.005165 0.108297 -0.000105 4 C 0.002171 0.001652 0.001043 0.107268 -0.004960 -0.000103 5 H -0.000002 0.000016 0.000107 0.000053 0.000251 0.000002 6 H -0.000065 -0.000185 0.000111 0.000243 0.000023 0.000002 7 H -0.000537 -0.001219 -0.000075 0.000960 -0.008986 0.000000 8 H -0.000109 -0.000164 -0.000071 -0.008741 0.000921 0.000000 9 C -0.035098 -0.028769 0.000003 -0.015879 -0.008569 0.000003 10 H 0.004721 -0.011490 -0.000011 -0.005307 0.000454 0.000001 11 H -0.010684 0.004701 0.000000 0.002081 0.000390 0.000000 12 C 0.368607 0.356897 0.000003 -0.008706 -0.016635 0.000004 13 H 0.601310 -0.043399 0.000000 0.000386 0.002116 0.000000 14 H -0.043399 0.625219 -0.000011 0.000458 -0.005245 0.000001 15 C 0.000000 -0.000011 4.653364 -0.062430 -0.062558 0.344898 16 C 0.000386 0.000458 -0.062430 4.924786 0.512269 0.005064 17 C 0.002116 -0.005245 -0.062558 0.512269 4.926297 0.005084 18 H 0.000000 0.000001 0.344898 0.005064 0.005084 0.686007 19 H 0.000014 -0.000506 0.005527 0.363597 -0.045606 0.000711 20 H -0.000275 0.007921 0.005507 -0.045505 0.363444 0.000723 21 H 0.000000 -0.000001 0.370066 0.005101 0.005076 -0.067618 22 O -0.000001 -0.000004 0.265528 0.232731 -0.040913 -0.050479 23 O -0.000024 0.000142 0.265824 -0.040895 0.232333 -0.050536 19 20 21 22 23 1 C -0.000284 0.001145 -0.000024 0.001605 0.002435 2 C 0.001161 -0.000222 -0.000029 0.002554 0.001626 3 C 0.001562 -0.025524 0.000226 -0.000079 -0.020614 4 C -0.025024 0.001556 0.000218 -0.020145 -0.000048 5 H -0.000105 0.000012 0.000088 0.000443 -0.000014 6 H 0.000012 -0.000105 0.000088 -0.000013 0.000477 7 H -0.000045 -0.000018 0.000003 -0.000014 0.000704 8 H 0.000025 -0.000044 0.000003 0.000681 -0.000013 9 C -0.002085 0.000157 -0.000003 0.000348 0.000168 10 H 0.007903 -0.000514 -0.000001 0.000142 -0.000004 11 H -0.000273 0.000014 0.000000 -0.000024 -0.000001 12 C 0.000188 -0.002058 -0.000003 0.000174 0.000380 13 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 14 H -0.000506 0.007921 -0.000001 -0.000004 0.000142 15 C 0.005527 0.005507 0.370066 0.265528 0.265824 16 C 0.363597 -0.045505 0.005101 0.232731 -0.040895 17 C -0.045606 0.363444 0.005076 -0.040913 0.232333 18 H 0.000711 0.000723 -0.067618 -0.050479 -0.050536 19 H 0.566344 -0.000228 -0.000313 -0.034850 0.002098 20 H -0.000228 0.566948 -0.000316 0.002100 -0.034844 21 H -0.000313 -0.000316 0.602978 -0.034032 -0.034104 22 O -0.034850 0.002100 -0.034032 8.198360 -0.046022 23 O 0.002098 -0.034844 -0.034104 -0.046022 8.199540 Mulliken charges: 1 1 C -0.101544 2 C -0.101658 3 C -0.147992 4 C -0.147623 5 H 0.123276 6 H 0.123288 7 H 0.124836 8 H 0.124591 9 C -0.278672 10 H 0.127374 11 H 0.149028 12 C -0.278165 13 H 0.149091 14 H 0.127306 15 C 0.207902 16 C 0.078766 17 C 0.078004 18 H 0.125996 19 H 0.160178 20 H 0.160125 21 H 0.152595 22 O -0.478091 23 O -0.478609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021732 2 C 0.021629 3 C -0.023156 4 C -0.023032 9 C -0.002271 12 C -0.001768 15 C 0.486493 16 C 0.238943 17 C 0.238129 22 O -0.478091 23 O -0.478609 APT charges: 1 1 C -0.457300 2 C -0.457371 3 C -0.547946 4 C -0.547533 5 H 0.484446 6 H 0.484045 7 H 0.474320 8 H 0.475124 9 C -0.929116 10 H 0.388251 11 H 0.582635 12 C -0.928861 13 H 0.581843 14 H 0.388977 15 C -0.634887 16 C -0.367428 17 C -0.367686 18 H 0.553467 19 H 0.471978 20 H 0.471960 21 H 0.467204 22 O -0.292378 23 O -0.293743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027147 2 C 0.026674 3 C -0.073626 4 C -0.072409 9 C 0.041770 12 C 0.041958 15 C 0.385784 16 C 0.104550 17 C 0.104274 22 O -0.292378 23 O -0.293743 Electronic spatial extent (au): = 1485.2146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1279 Y= -0.0009 Z= -1.0849 Tot= 1.0924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5571 YY= -66.2976 ZZ= -62.1464 XY= -0.0068 XZ= -2.8341 YZ= 0.0151 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4433 YY= -2.2972 ZZ= 1.8540 XY= -0.0068 XZ= -2.8341 YZ= 0.0151 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7558 YYY= -0.0055 ZZZ= -0.8984 XYY= 4.0733 XXY= 0.0408 XXZ= 0.4518 XZZ= -11.0196 YZZ= 0.0440 YYZ= -2.8237 XYZ= -0.0324 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9027 YYYY= -453.5411 ZZZZ= -374.8762 XXXY= -0.1960 XXXZ= -18.8959 YYYX= 0.0891 YYYZ= 0.0232 ZZZX= -10.4406 ZZZY= -0.0060 XXYY= -281.2343 XXZZ= -255.2457 YYZZ= -134.5119 XXYZ= 0.0149 YYXZ= -1.2036 ZZXY= 0.0038 N-N= 6.491344720232D+02 E-N=-2.463378731062D+03 KE= 4.958712365979D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168296 29.026311 2 O -19.168003 29.026310 3 O -10.286025 15.888301 4 O -10.237289 15.880830 5 O -10.236679 15.892167 6 O -10.185797 15.881809 7 O -10.185623 15.887847 8 O -10.184967 15.888674 9 O -10.184865 15.887473 10 O -10.169175 15.876777 11 O -10.168665 15.885928 12 O -1.102131 2.290424 13 O -1.006405 2.783812 14 O -0.830561 1.393915 15 O -0.761113 1.733224 16 O -0.735984 1.473474 17 O -0.729989 1.512196 18 O -0.641485 1.871791 19 O -0.607872 1.686898 20 O -0.606769 1.514872 21 O -0.585260 1.405772 22 O -0.528864 1.344231 23 O -0.500693 1.235719 24 O -0.494696 0.988173 25 O -0.470811 1.372323 26 O -0.453079 1.129078 27 O -0.451451 1.558281 28 O -0.439857 1.456881 29 O -0.408522 1.373859 30 O -0.397574 1.222951 31 O -0.388447 1.336151 32 O -0.379521 1.738659 33 O -0.362690 1.580022 34 O -0.351236 2.026827 35 O -0.345882 1.371284 36 O -0.328475 2.081494 37 O -0.322559 1.474535 38 O -0.317247 1.375924 39 O -0.274688 1.484322 40 O -0.196451 1.365822 41 O -0.190448 1.730280 42 V -0.004732 1.484689 43 V 0.015617 1.609324 44 V 0.080978 0.915190 45 V 0.109296 1.685929 46 V 0.112693 1.183736 47 V 0.119614 0.933990 48 V 0.130617 1.028048 49 V 0.133756 1.170328 50 V 0.145617 1.768137 51 V 0.154493 1.477688 52 V 0.169645 1.341300 53 V 0.171656 1.166143 54 V 0.175164 1.482431 55 V 0.180082 1.673097 56 V 0.197213 1.280224 57 V 0.202998 1.210198 58 V 0.212546 2.245473 59 V 0.242979 1.381556 60 V 0.243177 1.422371 61 V 0.247883 1.298682 62 V 0.305683 1.660009 63 V 0.317682 1.461111 64 V 0.328750 1.786122 65 V 0.376106 2.419421 66 V 0.435626 1.975386 67 V 0.470649 1.835620 68 V 0.482991 1.848610 69 V 0.487334 1.722714 70 V 0.505752 1.945421 71 V 0.530376 2.087327 72 V 0.534159 2.109784 73 V 0.546860 2.682743 74 V 0.570215 2.008782 75 V 0.573556 2.104467 76 V 0.582433 1.957152 77 V 0.583035 2.269828 78 V 0.606017 2.037829 79 V 0.626649 1.942495 80 V 0.646684 2.544106 81 V 0.651764 2.584951 82 V 0.680328 2.396344 83 V 0.691590 2.207257 84 V 0.725399 2.419929 85 V 0.738135 2.502557 86 V 0.747112 2.101929 87 V 0.762955 2.594653 88 V 0.804920 2.691017 89 V 0.813072 2.494405 90 V 0.824704 2.636387 91 V 0.835569 2.549256 92 V 0.847783 2.547557 93 V 0.849213 2.714610 94 V 0.859122 2.467490 95 V 0.866655 2.758279 96 V 0.882275 2.477592 97 V 0.888107 2.762784 98 V 0.891157 2.717227 99 V 0.897381 2.422197 100 V 0.904070 2.640986 101 V 0.919516 2.644871 102 V 0.950577 2.581647 103 V 0.962250 2.722793 104 V 0.973455 2.500731 105 V 0.985526 2.700192 106 V 1.011123 2.631336 107 V 1.053715 2.443850 108 V 1.076055 2.863203 109 V 1.120439 2.671526 110 V 1.129833 2.449335 111 V 1.140117 2.492222 112 V 1.148106 2.910191 113 V 1.199346 2.699329 114 V 1.203125 2.440676 115 V 1.251494 2.443321 116 V 1.290501 2.619017 117 V 1.313995 3.084539 118 V 1.329614 2.514580 119 V 1.399668 2.550476 120 V 1.414641 2.592687 121 V 1.441138 2.613587 122 V 1.462857 2.615235 123 V 1.486905 2.665804 124 V 1.533073 2.750866 125 V 1.563827 2.815776 126 V 1.584083 2.784440 127 V 1.628714 2.826290 128 V 1.643980 2.793531 129 V 1.679402 2.874916 130 V 1.732537 2.884124 131 V 1.746706 2.873344 132 V 1.759673 3.108482 133 V 1.792099 3.007800 134 V 1.858022 3.081131 135 V 1.871021 3.167171 136 V 1.894093 3.375919 137 V 1.898365 3.266489 138 V 1.944106 3.272573 139 V 1.961195 3.455393 140 V 1.963277 3.440358 141 V 1.988861 3.727523 142 V 2.012914 3.677879 143 V 2.015359 3.677724 144 V 2.023017 3.499922 145 V 2.059554 3.568504 146 V 2.077934 3.499269 147 V 2.098296 3.470027 148 V 2.113507 3.536393 149 V 2.181111 3.673684 150 V 2.183743 3.631585 151 V 2.237951 3.551609 152 V 2.261716 3.625463 153 V 2.278213 3.580430 154 V 2.279411 3.533701 155 V 2.316257 3.724306 156 V 2.318903 3.591826 157 V 2.372488 3.754748 158 V 2.414931 3.848167 159 V 2.448874 3.809052 160 V 2.459945 3.795793 161 V 2.464035 3.874514 162 V 2.482262 3.839945 163 V 2.510585 4.033950 164 V 2.550320 3.952936 165 V 2.590934 4.382906 166 V 2.634036 4.416331 167 V 2.648884 4.252656 168 V 2.674157 4.230849 169 V 2.692101 4.389855 170 V 2.701468 4.314037 171 V 2.754918 4.308359 172 V 2.767342 4.287360 173 V 2.803786 4.639385 174 V 2.889333 4.503387 175 V 2.896788 4.660017 176 V 2.943617 4.757424 177 V 3.133120 4.941632 178 V 3.137964 4.872529 179 V 4.011742 10.923392 180 V 4.124490 10.771454 181 V 4.127702 10.130411 182 V 4.222987 10.317378 183 V 4.288379 10.232380 184 V 4.360707 10.435176 185 V 4.379692 10.330192 186 V 4.448509 10.394382 187 V 4.508802 10.502270 188 V 4.602979 10.566714 189 V 4.870653 11.528573 Total kinetic energy from orbitals= 4.958712365979D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.231 0.097 176.036 16.688 -0.193 166.075 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 -0.000003299 -0.000007993 0.000001141 2 6 -0.000012410 0.000008800 0.000000119 3 6 -0.000258373 0.000092359 0.000169571 4 6 -0.000130442 -0.000050278 0.000084408 5 1 -0.000004462 0.000000755 0.000000608 6 1 0.000004037 -0.000001519 -0.000010094 7 1 -0.000001162 0.000000721 0.000000805 8 1 -0.000000453 0.000000434 -0.000001390 9 6 -0.000009290 -0.000000338 -0.000004701 10 1 0.000006443 -0.000000402 0.000003851 11 1 0.000001113 0.000000764 0.000000337 12 6 0.000000885 0.000000796 0.000001058 13 1 0.000000215 0.000000668 -0.000002904 14 1 0.000001754 0.000000524 -0.000000982 15 6 -0.000011245 -0.000037660 -0.000002896 16 6 0.000099175 0.000067473 -0.000095910 17 6 0.000278636 -0.000100440 -0.000161563 18 1 0.000000106 0.000002675 0.000004968 19 1 0.000008774 -0.000002492 -0.000002618 20 1 -0.000004299 0.000001272 0.000004260 21 1 0.000006679 -0.000000518 0.000003703 22 8 0.000040101 0.000003466 0.000019812 23 8 -0.000012487 0.000020934 -0.000011583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278636 RMS 0.000062932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000254511 RMS 0.000025458 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 --- -0.02785 0.00047 0.00209 0.00262 0.00324 Eigenvalues --- 0.00509 0.00837 0.01268 0.01402 0.01454 Eigenvalues --- 0.01607 0.01638 0.01906 0.01998 0.02554 Eigenvalues --- 0.02820 0.03227 0.03247 0.03518 0.03640 Eigenvalues --- 0.03879 0.03981 0.04420 0.04941 0.05112 Eigenvalues --- 0.05646 0.05957 0.06975 0.07194 0.08428 Eigenvalues --- 0.08964 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11835 0.12366 0.13155 0.14695 0.17393 Eigenvalues --- 0.22031 0.23172 0.24438 0.26719 0.28155 Eigenvalues --- 0.29527 0.29696 0.31248 0.32493 0.32661 Eigenvalues --- 0.32766 0.33121 0.34550 0.35137 0.35370 Eigenvalues --- 0.35382 0.35559 0.35788 0.35962 0.40534 Eigenvalues --- 0.42138 0.42997 0.44040 Eigenvectors required to have negative eigenvalues: R8 R11 D83 D81 D96 1 0.54549 0.54189 0.16060 -0.16039 -0.14290 D90 D12 D6 D17 D37 1 0.14194 -0.12596 0.12512 0.11956 -0.11892 RFO step: Lambda0=2.618871994D-06 Lambda=-2.66475414D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204550 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66793 0.00002 0.00000 -0.00071 -0.00070 2.66722 R2 2.61197 0.00001 0.00000 0.00108 0.00108 2.61305 R3 2.05432 0.00000 0.00000 -0.00004 -0.00004 2.05428 R4 2.61271 0.00000 0.00000 0.00036 0.00036 2.61307 R5 2.05425 -0.00001 0.00000 0.00003 0.00003 2.05428 R6 2.05780 0.00000 0.00000 -0.00002 -0.00002 2.05777 R7 2.86236 -0.00001 0.00000 -0.00012 -0.00012 2.86224 R8 4.34095 0.00025 0.00000 0.00721 0.00721 4.34816 R9 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 R10 2.86192 0.00000 0.00000 0.00031 0.00031 2.86223 R11 4.36268 0.00017 0.00000 -0.01428 -0.01429 4.34839 R12 2.07556 0.00001 0.00000 -0.00004 -0.00004 2.07553 R13 2.07635 0.00000 0.00000 -0.00006 -0.00006 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94356 R15 4.41918 0.00002 0.00000 0.00273 0.00273 4.42191 R16 2.07625 0.00000 0.00000 0.00004 0.00004 2.07629 R17 2.07551 0.00002 0.00000 0.00001 0.00001 2.07552 R18 4.42051 0.00004 0.00000 0.00155 0.00155 4.42206 R19 2.08728 0.00000 0.00000 -0.00002 -0.00002 2.08725 R20 2.06651 0.00000 0.00000 0.00004 0.00004 2.06655 R21 2.68481 -0.00002 0.00000 -0.00040 -0.00041 2.68440 R22 2.68407 0.00002 0.00000 0.00032 0.00032 2.68439 R23 2.61332 -0.00002 0.00000 0.00092 0.00092 2.61424 R24 2.04327 0.00000 0.00000 0.00028 0.00028 2.04355 R25 2.63133 0.00003 0.00000 0.00078 0.00079 2.63211 R26 2.04358 0.00001 0.00000 -0.00002 -0.00002 2.04356 R27 2.63283 0.00000 0.00000 -0.00069 -0.00069 2.63214 A1 2.06964 0.00000 0.00000 -0.00070 -0.00070 2.06893 A2 2.08996 0.00000 0.00000 0.00028 0.00028 2.09024 A3 2.09644 0.00000 0.00000 0.00024 0.00024 2.09668 A4 2.06860 0.00000 0.00000 0.00032 0.00032 2.06893 A5 2.09014 0.00000 0.00000 0.00011 0.00011 2.09024 A6 2.09690 0.00000 0.00000 -0.00022 -0.00022 2.09668 A7 2.07686 0.00000 0.00000 0.00008 0.00009 2.07695 A8 2.10572 0.00000 0.00000 0.00033 0.00033 2.10605 A9 1.70006 0.00002 0.00000 -0.00154 -0.00154 1.69852 A10 2.02355 0.00000 0.00000 0.00013 0.00013 2.02368 A11 1.73464 0.00000 0.00000 0.00160 0.00160 1.73624 A12 1.64529 -0.00003 0.00000 -0.00132 -0.00132 1.64397 A13 2.07738 0.00000 0.00000 -0.00042 -0.00043 2.07696 A14 2.10730 -0.00001 0.00000 -0.00121 -0.00122 2.10608 A15 1.69551 0.00003 0.00000 0.00296 0.00297 1.69848 A16 2.02402 0.00000 0.00000 -0.00033 -0.00033 2.02369 A17 1.73722 -0.00001 0.00000 -0.00096 -0.00096 1.73625 A18 1.64118 -0.00002 0.00000 0.00272 0.00272 1.64391 A19 1.92278 -0.00001 0.00000 -0.00004 -0.00004 1.92273 A20 1.88609 0.00000 0.00000 -0.00012 -0.00012 1.88597 A21 1.96936 0.00000 0.00000 -0.00018 -0.00018 1.96918 A22 1.83789 0.00000 0.00000 0.00035 0.00036 1.83824 A23 1.93676 0.00001 0.00000 -0.00010 -0.00010 1.93667 A24 1.90550 -0.00001 0.00000 0.00012 0.00012 1.90562 A25 1.77489 0.00004 0.00000 -0.00172 -0.00172 1.77316 A26 1.96935 0.00001 0.00000 -0.00018 -0.00018 1.96917 A27 1.88563 -0.00001 0.00000 0.00034 0.00034 1.88597 A28 1.92287 0.00000 0.00000 -0.00013 -0.00013 1.92274 A29 1.90566 0.00000 0.00000 -0.00003 -0.00003 1.90563 A30 1.93653 -0.00001 0.00000 0.00013 0.00013 1.93666 A31 1.83837 0.00001 0.00000 -0.00012 -0.00012 1.83825 A32 1.77184 0.00004 0.00000 0.00122 0.00122 1.77306 A33 1.93017 0.00000 0.00000 -0.00012 -0.00012 1.93005 A34 1.91768 0.00000 0.00000 0.00027 0.00027 1.91795 A35 1.91818 0.00000 0.00000 -0.00023 -0.00023 1.91795 A36 1.91198 0.00000 0.00000 0.00022 0.00022 1.91220 A37 1.91240 0.00000 0.00000 -0.00020 -0.00019 1.91220 A38 1.87254 0.00000 0.00000 0.00007 0.00007 1.87260 A39 1.86616 0.00000 0.00000 0.00219 0.00219 1.86835 A40 1.54226 -0.00001 0.00000 0.00378 0.00379 1.54604 A41 1.78416 0.00001 0.00000 0.00069 0.00069 1.78485 A42 2.22314 0.00001 0.00000 -0.00223 -0.00224 2.22090 A43 1.90221 0.00000 0.00000 -0.00065 -0.00065 1.90156 A44 2.03342 0.00000 0.00000 -0.00077 -0.00078 2.03264 A45 1.87054 -0.00002 0.00000 -0.00212 -0.00212 1.86842 A46 1.54626 -0.00001 0.00000 -0.00018 -0.00018 1.54608 A47 1.78358 0.00001 0.00000 0.00124 0.00124 1.78482 A48 2.22066 0.00001 0.00000 0.00021 0.00021 2.22087 A49 1.90127 0.00000 0.00000 0.00028 0.00029 1.90155 A50 2.03246 0.00000 0.00000 0.00018 0.00018 2.03263 A51 1.81741 0.00000 0.00000 -0.00202 -0.00202 1.81539 A52 1.81598 0.00000 0.00000 -0.00057 -0.00057 1.81541 A53 1.84673 0.00000 0.00000 0.00049 0.00049 1.84721 A54 1.84710 0.00000 0.00000 0.00011 0.00011 1.84721 D1 -0.00159 0.00000 0.00000 0.00159 0.00159 0.00000 D2 -2.89363 0.00000 0.00000 0.00066 0.00066 -2.89297 D3 2.89219 0.00001 0.00000 0.00079 0.00079 2.89297 D4 0.00014 0.00001 0.00000 -0.00014 -0.00014 0.00001 D5 2.98584 0.00001 0.00000 0.00137 0.00137 2.98720 D6 -0.57696 0.00001 0.00000 -0.00399 -0.00399 -0.58094 D7 1.15151 0.00000 0.00000 0.00081 0.00081 1.15232 D8 0.09301 0.00000 0.00000 0.00216 0.00216 0.09517 D9 2.81340 0.00000 0.00000 -0.00319 -0.00319 2.81021 D10 -1.74132 0.00000 0.00000 0.00161 0.00161 -1.73971 D11 -2.98796 0.00000 0.00000 0.00072 0.00071 -2.98725 D12 0.58177 -0.00001 0.00000 -0.00075 -0.00075 0.58101 D13 -1.15404 0.00001 0.00000 0.00169 0.00169 -1.15235 D14 -0.09691 0.00000 0.00000 0.00169 0.00169 -0.09522 D15 -2.81037 -0.00001 0.00000 0.00022 0.00022 -2.81015 D16 1.73701 0.00001 0.00000 0.00266 0.00266 1.73967 D17 -0.55313 0.00001 0.00000 0.00254 0.00254 -0.55058 D18 1.55535 0.00001 0.00000 0.00263 0.00262 1.55798 D19 -2.72813 0.00002 0.00000 0.00260 0.00260 -2.72553 D20 3.00415 0.00000 0.00000 0.00113 0.00113 3.00529 D21 -1.17055 0.00000 0.00000 0.00121 0.00121 -1.16934 D22 0.82915 0.00000 0.00000 0.00119 0.00119 0.83034 D23 1.21339 0.00001 0.00000 -0.00002 -0.00002 1.21337 D24 -2.96132 0.00001 0.00000 0.00006 0.00006 -2.96125 D25 -0.96162 0.00002 0.00000 0.00004 0.00004 -0.96158 D26 0.99553 -0.00001 0.00000 0.00095 0.00095 0.99648 D27 -3.04055 -0.00001 0.00000 0.00065 0.00065 -3.03990 D28 -1.00238 -0.00001 0.00000 0.00089 0.00089 -1.00149 D29 3.10960 0.00000 0.00000 0.00102 0.00102 3.11062 D30 -0.92648 0.00000 0.00000 0.00072 0.00072 -0.92576 D31 1.11170 0.00000 0.00000 0.00096 0.00096 1.11266 D32 -1.12822 0.00000 0.00000 0.00113 0.00113 -1.12709 D33 1.11889 0.00000 0.00000 0.00083 0.00083 1.11972 D34 -3.12612 -0.00001 0.00000 0.00107 0.00107 -3.12505 D35 2.72004 0.00000 0.00000 0.00531 0.00531 2.72535 D36 -1.56381 0.00000 0.00000 0.00564 0.00564 -1.55817 D37 0.54480 0.00000 0.00000 0.00560 0.00560 0.55040 D38 -0.83051 0.00000 0.00000 0.00010 0.00010 -0.83041 D39 1.16882 0.00000 0.00000 0.00043 0.00043 1.16926 D40 -3.00575 0.00000 0.00000 0.00039 0.00039 -3.00536 D41 0.96113 -0.00002 0.00000 0.00036 0.00036 0.96148 D42 2.96046 -0.00002 0.00000 0.00069 0.00069 2.96115 D43 -1.21411 -0.00003 0.00000 0.00064 0.00064 -1.21347 D44 -0.99774 0.00001 0.00000 0.00120 0.00120 -0.99654 D45 3.03811 0.00001 0.00000 0.00173 0.00173 3.03983 D46 0.99982 0.00001 0.00000 0.00160 0.00160 1.00142 D47 -3.11176 0.00000 0.00000 0.00107 0.00107 -3.11069 D48 0.92408 0.00000 0.00000 0.00161 0.00160 0.92569 D49 -1.11421 0.00000 0.00000 0.00148 0.00148 -1.11273 D50 1.12607 0.00000 0.00000 0.00096 0.00097 1.12703 D51 -1.12127 0.00000 0.00000 0.00149 0.00149 -1.11978 D52 3.12362 0.00001 0.00000 0.00136 0.00137 3.12499 D53 -0.62103 -0.00001 0.00000 0.00126 0.00125 -0.61977 D54 -2.65076 -0.00001 0.00000 0.00122 0.00122 -2.64953 D55 1.57281 -0.00001 0.00000 0.00093 0.00092 1.57374 D56 0.00469 -0.00001 0.00000 -0.00458 -0.00458 0.00011 D57 -2.09233 0.00000 0.00000 -0.00487 -0.00487 -2.09720 D58 2.17222 0.00000 0.00000 -0.00478 -0.00478 2.16743 D59 -2.16288 -0.00001 0.00000 -0.00432 -0.00432 -2.16720 D60 2.02328 0.00000 0.00000 -0.00461 -0.00461 2.01867 D61 0.00464 0.00000 0.00000 -0.00452 -0.00452 0.00012 D62 2.10220 -0.00001 0.00000 -0.00476 -0.00476 2.09744 D63 0.00518 0.00000 0.00000 -0.00505 -0.00505 0.00013 D64 -2.01346 -0.00001 0.00000 -0.00497 -0.00497 -2.01843 D65 -0.34549 -0.00001 0.00000 0.00392 0.00392 -0.34156 D66 0.61867 0.00003 0.00000 0.00115 0.00115 0.61982 D67 -1.57506 0.00002 0.00000 0.00138 0.00138 -1.57368 D68 2.64816 0.00002 0.00000 0.00142 0.00142 2.64958 D69 0.34087 0.00001 0.00000 0.00054 0.00054 0.34141 D70 -1.78183 0.00000 0.00000 -0.00141 -0.00141 -1.78324 D71 2.37763 0.00000 0.00000 -0.00158 -0.00158 2.37605 D72 0.30295 0.00000 0.00000 -0.00150 -0.00150 0.30145 D73 1.78296 0.00000 0.00000 0.00030 0.00030 1.78325 D74 -2.37590 -0.00001 0.00000 -0.00012 -0.00012 -2.37603 D75 -0.30150 -0.00001 0.00000 0.00007 0.00007 -0.30143 D76 0.00150 0.00000 0.00000 -0.00146 -0.00146 0.00004 D77 -1.77333 0.00002 0.00000 0.00046 0.00046 -1.77287 D78 1.91890 0.00001 0.00000 -0.00092 -0.00092 1.91798 D79 1.76845 -0.00001 0.00000 0.00442 0.00441 1.77286 D80 -0.00638 0.00001 0.00000 0.00633 0.00633 -0.00006 D81 -2.59734 0.00000 0.00000 0.00496 0.00496 -2.59239 D82 -1.91491 -0.00001 0.00000 -0.00300 -0.00300 -1.91791 D83 2.59345 0.00001 0.00000 -0.00109 -0.00108 2.59236 D84 0.00249 0.00000 0.00000 -0.00246 -0.00246 0.00003 D85 0.64917 -0.00001 0.00000 -0.00156 -0.00157 0.64760 D86 -1.27349 0.00000 0.00000 -0.00686 -0.00685 -1.28034 D87 2.44432 0.00000 0.00000 0.00105 0.00105 2.44537 D88 -2.16052 0.00000 0.00000 -0.00013 -0.00013 -2.16065 D89 -0.18960 0.00000 0.00000 0.00241 0.00240 -0.18719 D90 2.47637 0.00000 0.00000 -0.00463 -0.00463 2.47174 D91 -0.64757 0.00002 0.00000 0.00003 0.00003 -0.64754 D92 1.28329 -0.00001 0.00000 -0.00278 -0.00278 1.28051 D93 -2.44401 0.00001 0.00000 -0.00129 -0.00129 -2.44530 D94 2.16096 -0.00001 0.00000 -0.00029 -0.00030 2.16066 D95 0.18574 0.00000 0.00000 0.00140 0.00140 0.18714 D96 -2.47189 -0.00001 0.00000 0.00019 0.00019 -2.47170 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.010152 0.001800 NO RMS Displacement 0.002046 0.001200 NO Predicted change in Energy=-2.281487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814725 -0.708697 1.464783 2 6 0 -0.812384 0.702730 1.468784 3 6 0 -1.100535 1.367221 0.290867 4 6 0 -1.105070 -1.365544 0.283131 5 1 0 -0.372293 -1.251414 2.296318 6 1 0 -0.368158 1.239255 2.303375 7 1 0 -0.959909 2.446069 0.245325 8 1 0 -0.967986 -2.444571 0.231457 9 6 0 -2.084018 -0.773546 -0.709488 10 1 0 -1.884731 -1.163920 -1.716565 11 1 0 -3.089645 -1.133708 -0.452210 12 6 0 -2.081502 0.784107 -0.705020 13 1 0 -3.085929 1.146036 -0.445545 14 1 0 -1.881064 1.179604 -1.709866 15 6 0 2.587466 -0.004877 0.207416 16 6 0 0.754647 -0.690531 -0.891916 17 6 0 0.756851 0.692860 -0.887991 18 1 0 3.494604 -0.004559 -0.422728 19 1 0 0.448367 -1.342295 -1.698654 20 1 0 0.452692 1.350138 -1.691053 21 1 0 2.855767 -0.008307 1.267557 22 8 0 1.795312 -1.146826 -0.086403 23 8 0 1.798996 1.141254 -0.079935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411435 0.000000 3 C 2.401916 1.382775 0.000000 4 C 1.382769 2.401915 2.732780 0.000000 5 H 1.087078 2.167296 3.377783 2.145439 0.000000 6 H 2.167297 1.087077 2.145445 3.377781 2.490683 7 H 3.385366 2.134911 1.088927 3.814564 4.268869 8 H 2.134910 3.385365 3.814559 1.088926 2.458073 9 C 2.518485 2.922553 2.559460 1.514626 3.491881 10 H 3.387199 3.844575 3.324368 2.155762 4.289330 11 H 3.005122 3.499806 3.280757 2.129087 3.866816 12 C 2.922539 2.518473 1.514632 2.559466 4.009086 13 H 3.499679 3.005026 2.129088 3.280671 4.541960 14 H 3.844627 3.387226 2.155774 3.324452 4.922982 15 C 3.694758 3.694690 3.935856 3.935984 3.831128 16 C 2.831482 3.157478 3.012478 2.301071 3.427743 17 C 3.157492 2.831427 2.300946 3.012525 3.898075 18 H 4.756976 4.756913 4.848329 4.848456 4.888839 19 H 3.464705 3.975460 3.701185 2.518170 4.079405 20 H 3.975481 3.464697 2.518097 3.701210 4.831956 21 H 3.741919 3.741844 4.300968 4.301095 3.608883 22 O 3.067642 3.555214 3.853401 2.931998 3.222857 23 O 3.555279 3.067595 2.931865 3.853499 4.010727 6 7 8 9 10 6 H 0.000000 7 H 2.458075 0.000000 8 H 4.268865 4.890666 0.000000 9 C 4.009101 3.541357 2.218835 0.000000 10 H 4.922922 4.211452 2.505051 1.098322 0.000000 11 H 4.542102 4.223403 2.585963 1.098725 1.746804 12 C 3.491869 2.218838 3.541366 1.557662 2.203804 13 H 3.866720 2.585991 4.223325 2.181350 2.897286 14 H 4.289352 2.505042 4.211542 2.203801 2.343536 15 C 3.831008 4.311895 4.312067 4.822274 5.004561 16 C 3.898032 3.751170 2.702978 2.845732 2.805434 17 C 3.427682 2.702852 3.751226 3.201991 3.333485 18 H 4.888726 5.127822 5.127994 5.638669 5.652909 19 H 4.831910 4.484863 2.635602 2.777570 2.339975 20 H 4.079405 2.635539 4.484884 3.450855 3.432883 21 H 3.608743 4.650624 4.650803 5.375479 5.719506 22 O 4.010614 4.539844 3.069364 3.946742 4.024977 23 O 3.222782 3.069184 4.539966 4.374996 4.643515 11 12 13 14 15 11 H 0.000000 12 C 2.181348 0.000000 13 H 2.279756 1.098723 0.000000 14 H 2.897202 1.098320 1.746807 0.000000 15 C 5.825715 4.822271 5.825664 5.004670 0.000000 16 C 3.894654 3.202067 4.280450 3.333680 2.244522 17 C 4.280396 2.845708 3.894623 2.805530 2.244527 18 H 6.680433 5.638674 6.680404 5.653032 1.104528 19 H 3.756948 3.450961 4.500369 3.433125 3.161888 20 H 4.500264 2.777551 3.756965 2.340055 3.161883 21 H 6.290632 5.375464 6.290547 5.719594 1.093570 22 O 4.898653 4.375029 5.404879 4.643668 1.420523 23 O 5.404892 3.946714 4.898590 4.025045 1.420518 16 17 18 19 20 16 C 0.000000 17 C 1.383398 0.000000 18 H 2.863225 2.863241 0.000000 19 H 1.081402 2.212282 3.563297 0.000000 20 H 2.212267 1.081405 3.563296 2.692447 0.000000 21 H 3.089249 3.089250 1.806983 4.046419 4.046420 22 O 1.392853 2.259511 2.074965 2.109935 3.257662 23 O 2.259516 1.392866 2.074965 3.257678 2.109945 21 22 23 21 H 0.000000 22 O 2.062522 0.000000 23 O 2.062521 2.288092 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 0.813653 0.705766 1.466736 2 6 0 0.813584 -0.705668 1.466770 3 6 0 1.102754 -1.366381 0.286979 4 6 0 1.102890 1.366400 0.286924 5 1 0 0.370384 1.245431 2.299811 6 1 0 0.370259 -1.245252 2.299866 7 1 0 0.963863 -2.445321 0.238410 8 1 0 0.964067 2.445345 0.238289 9 6 0 2.082746 0.778771 -0.707393 10 1 0 1.882788 1.171653 -1.713361 11 1 0 3.087804 1.139826 -0.449142 12 6 0 2.082738 -0.778891 -0.707304 13 1 0 3.087757 -1.139930 -0.448885 14 1 0 1.882894 -1.171884 -1.713250 15 6 0 -2.587454 0.000007 0.207528 16 6 0 -0.755789 0.691699 -0.889944 17 6 0 -0.755766 -0.691699 -0.889907 18 1 0 -3.494618 0.000001 -0.422580 19 1 0 -0.450593 1.346220 -1.694859 20 1 0 -0.450584 -1.346227 -1.694826 21 1 0 -2.855715 0.000026 1.267684 22 8 0 -1.797153 1.144052 -0.083111 23 8 0 -1.797153 -1.144040 -0.083075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534301 0.9990775 0.9274503 Standard basis: 6-31G(d) (6D, 7F) 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 649.1490659888 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\b3lyp_ts_recalc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001422 -0.000014 -0.000690 Ang= -0.18 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 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000202 0.000003497 0.000001815 2 6 -0.000000142 -0.000002000 0.000001643 3 6 -0.000000537 0.000000008 -0.000002645 4 6 0.000003093 -0.000000463 -0.000004300 5 1 -0.000001639 -0.000000028 0.000000114 6 1 -0.000001414 -0.000000183 0.000000053 7 1 -0.000000398 0.000000006 -0.000000094 8 1 -0.000001200 -0.000000339 0.000000223 9 6 -0.000001996 -0.000000322 -0.000002384 10 1 0.000000540 0.000000079 -0.000000747 11 1 0.000000164 0.000000316 -0.000001978 12 6 0.000001194 -0.000000847 -0.000000425 13 1 0.000000093 -0.000000140 -0.000001518 14 1 0.000001267 -0.000000022 -0.000000908 15 6 0.000000203 -0.000000718 0.000001754 16 6 -0.000001275 -0.000004279 0.000002489 17 6 -0.000000276 0.000006637 0.000000734 18 1 0.000000115 0.000000015 0.000002148 19 1 0.000000363 -0.000000130 -0.000000348 20 1 0.000001384 0.000000069 0.000000184 21 1 -0.000000746 -0.000000094 0.000001785 22 8 0.000001793 -0.000000940 0.000002363 23 8 -0.000000789 -0.000000123 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006637 RMS 0.000001622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004006 RMS 0.000000577 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02789 0.00048 0.00209 0.00262 0.00324 Eigenvalues --- 0.00510 0.00837 0.01268 0.01402 0.01454 Eigenvalues --- 0.01607 0.01638 0.01906 0.01998 0.02554 Eigenvalues --- 0.02820 0.03227 0.03247 0.03518 0.03640 Eigenvalues --- 0.03879 0.03981 0.04420 0.04941 0.05112 Eigenvalues --- 0.05646 0.05957 0.06975 0.07194 0.08428 Eigenvalues --- 0.08964 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11835 0.12366 0.13155 0.14695 0.17393 Eigenvalues --- 0.22031 0.23172 0.24438 0.26719 0.28155 Eigenvalues --- 0.29527 0.29696 0.31248 0.32493 0.32661 Eigenvalues --- 0.32766 0.33121 0.34550 0.35137 0.35370 Eigenvalues --- 0.35382 0.35559 0.35788 0.35962 0.40534 Eigenvalues --- 0.42138 0.42997 0.44040 Eigenvectors required to have negative eigenvalues: R8 R11 D83 D81 D96 1 0.54441 0.54295 0.16051 -0.16036 -0.14269 D90 D12 D6 D17 D37 1 0.14225 -0.12574 0.12523 0.11924 -0.11914 RFO step: Lambda0=2.282288230D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003790 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 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34816 0.00000 0.00000 0.00016 0.00016 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34839 0.00000 0.00000 -0.00007 -0.00007 4.34832 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 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R15 4.42191 0.00000 0.00000 0.00008 0.00008 4.42199 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R18 4.42206 0.00000 0.00000 -0.00007 -0.00007 4.42199 R19 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R20 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R21 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R22 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R23 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R26 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R27 2.63214 0.00000 0.00000 -0.00001 -0.00001 2.63212 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A4 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A8 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A9 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A12 1.64397 0.00000 0.00000 -0.00004 -0.00004 1.64394 A13 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A14 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A15 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A16 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A17 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A18 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A19 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A20 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.77316 0.00000 0.00000 -0.00004 -0.00004 1.77312 A26 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A27 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A28 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A29 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A31 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A32 1.77306 0.00000 0.00000 0.00006 0.00006 1.77312 A33 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A34 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A35 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A36 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A37 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A38 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A39 1.86835 0.00000 0.00000 0.00003 0.00003 1.86838 A40 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A41 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A42 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A43 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A44 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A45 1.86842 0.00000 0.00000 -0.00003 -0.00003 1.86838 A46 1.54608 0.00000 0.00000 -0.00003 -0.00003 1.54605 A47 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A48 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A49 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A50 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A51 1.81539 0.00000 0.00000 0.00002 0.00002 1.81541 A52 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A53 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A54 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.89297 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D3 2.89297 0.00000 0.00000 0.00001 0.00001 2.89298 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 2.98720 0.00000 0.00000 0.00004 0.00004 2.98724 D6 -0.58094 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D7 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D8 0.09517 0.00000 0.00000 0.00003 0.00003 0.09520 D9 2.81021 0.00000 0.00000 -0.00002 -0.00002 2.81018 D10 -1.73971 0.00000 0.00000 0.00002 0.00002 -1.73970 D11 -2.98725 0.00000 0.00000 0.00000 0.00000 -2.98724 D12 0.58101 0.00000 0.00000 -0.00005 -0.00005 0.58096 D13 -1.15235 0.00000 0.00000 0.00001 0.00001 -1.15234 D14 -0.09522 0.00000 0.00000 0.00002 0.00002 -0.09520 D15 -2.81015 0.00000 0.00000 -0.00003 -0.00003 -2.81018 D16 1.73967 0.00000 0.00000 0.00002 0.00002 1.73970 D17 -0.55058 0.00000 0.00000 0.00011 0.00011 -0.55048 D18 1.55798 0.00000 0.00000 0.00011 0.00011 1.55809 D19 -2.72553 0.00000 0.00000 0.00010 0.00010 -2.72543 D20 3.00529 0.00000 0.00000 0.00005 0.00005 3.00534 D21 -1.16934 0.00000 0.00000 0.00006 0.00006 -1.16928 D22 0.83034 0.00000 0.00000 0.00005 0.00005 0.83039 D23 1.21337 0.00000 0.00000 0.00005 0.00005 1.21342 D24 -2.96125 0.00000 0.00000 0.00006 0.00006 -2.96120 D25 -0.96158 0.00000 0.00000 0.00005 0.00005 -0.96153 D26 0.99648 0.00000 0.00000 0.00003 0.00003 0.99651 D27 -3.03990 0.00000 0.00000 0.00004 0.00004 -3.03987 D28 -1.00149 0.00000 0.00000 0.00004 0.00004 -1.00145 D29 3.11062 0.00000 0.00000 0.00003 0.00003 3.11066 D30 -0.92576 0.00000 0.00000 0.00004 0.00004 -0.92572 D31 1.11266 0.00000 0.00000 0.00004 0.00004 1.11270 D32 -1.12709 0.00000 0.00000 0.00003 0.00003 -1.12706 D33 1.11972 0.00000 0.00000 0.00003 0.00003 1.11975 D34 -3.12505 0.00000 0.00000 0.00003 0.00003 -3.12502 D35 2.72535 0.00000 0.00000 0.00007 0.00007 2.72542 D36 -1.55817 0.00000 0.00000 0.00008 0.00008 -1.55809 D37 0.55040 0.00000 0.00000 0.00008 0.00008 0.55048 D38 -0.83041 0.00000 0.00000 0.00002 0.00002 -0.83039 D39 1.16926 0.00000 0.00000 0.00002 0.00002 1.16928 D40 -3.00536 0.00000 0.00000 0.00002 0.00002 -3.00534 D41 0.96148 0.00000 0.00000 0.00004 0.00004 0.96153 D42 2.96115 0.00000 0.00000 0.00005 0.00005 2.96120 D43 -1.21347 0.00000 0.00000 0.00004 0.00004 -1.21342 D44 -0.99654 0.00000 0.00000 0.00003 0.00003 -0.99651 D45 3.03983 0.00000 0.00000 0.00003 0.00003 3.03987 D46 1.00142 0.00000 0.00000 0.00003 0.00003 1.00145 D47 -3.11069 0.00000 0.00000 0.00003 0.00003 -3.11066 D48 0.92569 0.00000 0.00000 0.00003 0.00003 0.92572 D49 -1.11273 0.00000 0.00000 0.00003 0.00003 -1.11270 D50 1.12703 0.00000 0.00000 0.00003 0.00003 1.12706 D51 -1.11978 0.00000 0.00000 0.00003 0.00003 -1.11975 D52 3.12499 0.00000 0.00000 0.00003 0.00003 3.12502 D53 -0.61977 0.00000 0.00000 -0.00002 -0.00002 -0.61980 D54 -2.64953 0.00000 0.00000 -0.00003 -0.00003 -2.64956 D55 1.57374 0.00000 0.00000 -0.00003 -0.00003 1.57371 D56 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D57 -2.09720 0.00000 0.00000 -0.00012 -0.00012 -2.09732 D58 2.16743 0.00000 0.00000 -0.00011 -0.00011 2.16732 D59 -2.16720 0.00000 0.00000 -0.00012 -0.00012 -2.16732 D60 2.01867 0.00000 0.00000 -0.00012 -0.00012 2.01855 D61 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D62 2.09744 0.00000 0.00000 -0.00012 -0.00012 2.09732 D63 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D64 -2.01843 0.00000 0.00000 -0.00012 -0.00012 -2.01855 D65 -0.34156 0.00000 0.00000 0.00007 0.00007 -0.34149 D66 0.61982 0.00000 0.00000 -0.00002 -0.00002 0.61980 D67 -1.57368 0.00000 0.00000 -0.00003 -0.00003 -1.57371 D68 2.64958 0.00000 0.00000 -0.00002 -0.00002 2.64956 D69 0.34141 0.00000 0.00000 0.00009 0.00009 0.34149 D70 -1.78324 0.00000 0.00000 -0.00001 -0.00001 -1.78325 D71 2.37605 0.00000 0.00000 -0.00001 -0.00001 2.37604 D72 0.30145 0.00000 0.00000 -0.00001 -0.00001 0.30144 D73 1.78325 0.00000 0.00000 -0.00001 -0.00001 1.78325 D74 -2.37603 0.00000 0.00000 -0.00001 -0.00001 -2.37604 D75 -0.30143 0.00000 0.00000 -0.00001 -0.00001 -0.30144 D76 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D77 -1.77287 0.00000 0.00000 0.00002 0.00002 -1.77285 D78 1.91798 0.00000 0.00000 -0.00004 -0.00004 1.91794 D79 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D80 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 D81 -2.59239 0.00000 0.00000 -0.00001 -0.00001 -2.59240 D82 -1.91791 0.00000 0.00000 -0.00003 -0.00003 -1.91794 D83 2.59236 0.00000 0.00000 0.00003 0.00003 2.59239 D84 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D85 0.64760 0.00000 0.00000 -0.00003 -0.00003 0.64757 D86 -1.28034 0.00000 0.00000 -0.00007 -0.00007 -1.28041 D87 2.44537 0.00000 0.00000 -0.00005 -0.00005 2.44533 D88 -2.16065 0.00000 0.00000 0.00000 0.00000 -2.16065 D89 -0.18719 0.00000 0.00000 0.00003 0.00003 -0.18717 D90 2.47174 0.00000 0.00000 0.00000 0.00000 2.47174 D91 -0.64754 0.00000 0.00000 -0.00003 -0.00003 -0.64757 D92 1.28051 0.00000 0.00000 -0.00010 -0.00010 1.28041 D93 -2.44530 0.00000 0.00000 -0.00003 -0.00003 -2.44533 D94 2.16066 0.00000 0.00000 -0.00001 -0.00001 2.16065 D95 0.18714 0.00000 0.00000 0.00002 0.00002 0.18717 D96 -2.47170 0.00000 0.00000 -0.00004 -0.00004 -2.47174 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.718758D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3009 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3011 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,19) 2.34 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(14,20) 2.3401 -DE/DX = 0.0 ! ! R19 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5412 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.762 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1309 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5409 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7621 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.131 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0004 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.6678 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3182 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.9486 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.4794 -DE/DX = 0.0 ! ! A12 A(12,3,17) 94.1927 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0009 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.6695 -DE/DX = 0.0 ! ! A15 A(1,4,16) 97.3155 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.9488 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.4801 -DE/DX = 0.0 ! ! A18 A(9,4,16) 94.1889 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.1645 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.0583 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8257 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3236 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9629 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1841 -DE/DX = 0.0 ! ! A25 A(9,10,19) 101.5948 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.825 -DE/DX = 0.0 ! ! A27 A(3,12,13) 108.058 -DE/DX = 0.0 ! ! A28 A(3,12,14) 110.1651 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.1843 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.9627 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.324 -DE/DX = 0.0 ! ! A32 A(12,14,20) 101.589 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.5835 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8902 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8906 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.561 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.5613 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.2922 -DE/DX = 0.0 ! ! A39 A(4,16,17) 107.0487 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.5818 -DE/DX = 0.0 ! ! A41 A(4,16,22) 102.2643 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.2481 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9513 -DE/DX = 0.0 ! ! A44 A(19,16,22) 116.4617 -DE/DX = 0.0 ! ! A45 A(3,17,16) 107.0524 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.584 -DE/DX = 0.0 ! ! A47 A(3,17,23) 102.2627 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.2462 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9509 -DE/DX = 0.0 ! ! A50 A(20,17,23) 116.4614 -DE/DX = 0.0 ! ! A51 A(10,19,16) 104.014 -DE/DX = 0.0 ! ! A52 A(14,20,17) 104.0154 -DE/DX = 0.0 ! ! A53 A(15,22,16) 105.8375 -DE/DX = 0.0 ! ! A54 A(15,23,17) 105.8375 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0003 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -165.7551 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 165.7552 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.1541 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -33.2856 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 66.0231 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.4527 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 161.013 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -99.6782 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.1566 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 33.2895 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -66.0249 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.4558 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -161.0097 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 99.6759 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -31.5462 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 89.2655 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -156.1614 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.1902 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.9982 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.575 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 69.521 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -169.6674 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -55.0942 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.0938 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -174.1737 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) -57.381 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 178.2256 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -53.0419 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) 63.7509 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -64.5773 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 64.1552 -DE/DX = 0.0 ! ! D34 D(12,3,17,23) -179.0521 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 156.151 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -89.2764 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 31.5356 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.5791 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 66.9935 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.1945 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 55.089 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 169.6615 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -69.5264 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -57.0975 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) 174.1697 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) 57.3769 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.2293 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 53.0379 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) -63.7548 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 64.5742 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -64.1586 -DE/DX = 0.0 ! ! D52 D(9,4,16,22) 179.0486 -DE/DX = 0.0 ! ! D53 D(4,9,10,19) -35.5103 -DE/DX = 0.0 ! ! D54 D(11,9,10,19) -151.8072 -DE/DX = 0.0 ! ! D55 D(12,9,10,19) 90.1685 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) 0.0065 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -120.1606 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 124.1847 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -124.1714 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 115.6615 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0067 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 120.1743 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0072 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -115.6475 -DE/DX = 0.0 ! ! D65 D(9,10,19,16) -19.57 -DE/DX = 0.0 ! ! D66 D(3,12,14,20) 35.513 -DE/DX = 0.0 ! ! D67 D(9,12,14,20) -90.1653 -DE/DX = 0.0 ! ! D68 D(13,12,14,20) 151.81 -DE/DX = 0.0 ! ! D69 D(12,14,20,17) 19.5611 -DE/DX = 0.0 ! ! D70 D(18,15,22,16) -102.172 -DE/DX = 0.0 ! ! D71 D(21,15,22,16) 136.1376 -DE/DX = 0.0 ! ! D72 D(23,15,22,16) 17.2719 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) 102.173 -DE/DX = 0.0 ! ! D74 D(21,15,23,17) -136.1362 -DE/DX = 0.0 ! ! D75 D(22,15,23,17) -17.2707 -DE/DX = 0.0 ! ! D76 D(4,16,17,3) 0.0021 -DE/DX = 0.0 ! ! D77 D(4,16,17,20) -101.5782 -DE/DX = 0.0 ! ! D78 D(4,16,17,23) 109.8921 -DE/DX = 0.0 ! ! D79 D(19,16,17,3) 101.5772 -DE/DX = 0.0 ! ! D80 D(19,16,17,20) -0.0032 -DE/DX = 0.0 ! ! D81 D(19,16,17,23) -148.5328 -DE/DX = 0.0 ! ! D82 D(22,16,17,3) -109.8881 -DE/DX = 0.0 ! ! D83 D(22,16,17,20) 148.5316 -DE/DX = 0.0 ! ! D84 D(22,16,17,23) 0.0019 -DE/DX = 0.0 ! ! D85 D(4,16,19,10) 37.105 -DE/DX = 0.0 ! ! D86 D(17,16,19,10) -73.3579 -DE/DX = 0.0 ! ! D87 D(22,16,19,10) 140.1096 -DE/DX = 0.0 ! ! D88 D(4,16,22,15) -123.7964 -DE/DX = 0.0 ! ! D89 D(17,16,22,15) -10.7254 -DE/DX = 0.0 ! ! D90 D(19,16,22,15) 141.6203 -DE/DX = 0.0 ! ! D91 D(3,17,20,14) -37.1011 -DE/DX = 0.0 ! ! D92 D(16,17,20,14) 73.3678 -DE/DX = 0.0 ! ! D93 D(23,17,20,14) -140.1051 -DE/DX = 0.0 ! ! D94 D(3,17,23,15) 123.7968 -DE/DX = 0.0 ! ! D95 D(16,17,23,15) 10.7225 -DE/DX = 0.0 ! ! D96 D(20,17,23,15) -141.6182 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814725 -0.708697 1.464783 2 6 0 -0.812384 0.702730 1.468784 3 6 0 -1.100535 1.367221 0.290867 4 6 0 -1.105070 -1.365544 0.283131 5 1 0 -0.372293 -1.251414 2.296318 6 1 0 -0.368158 1.239255 2.303375 7 1 0 -0.959909 2.446069 0.245325 8 1 0 -0.967986 -2.444571 0.231457 9 6 0 -2.084018 -0.773546 -0.709488 10 1 0 -1.884731 -1.163920 -1.716565 11 1 0 -3.089645 -1.133708 -0.452210 12 6 0 -2.081502 0.784107 -0.705020 13 1 0 -3.085929 1.146036 -0.445545 14 1 0 -1.881064 1.179604 -1.709866 15 6 0 2.587466 -0.004877 0.207416 16 6 0 0.754647 -0.690531 -0.891916 17 6 0 0.756851 0.692860 -0.887991 18 1 0 3.494604 -0.004559 -0.422728 19 1 0 0.448367 -1.342295 -1.698654 20 1 0 0.452692 1.350138 -1.691053 21 1 0 2.855767 -0.008307 1.267557 22 8 0 1.795312 -1.146826 -0.086403 23 8 0 1.798996 1.141254 -0.079935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411435 0.000000 3 C 2.401916 1.382775 0.000000 4 C 1.382769 2.401915 2.732780 0.000000 5 H 1.087078 2.167296 3.377783 2.145439 0.000000 6 H 2.167297 1.087077 2.145445 3.377781 2.490683 7 H 3.385366 2.134911 1.088927 3.814564 4.268869 8 H 2.134910 3.385365 3.814559 1.088926 2.458073 9 C 2.518485 2.922553 2.559460 1.514626 3.491881 10 H 3.387199 3.844575 3.324368 2.155762 4.289330 11 H 3.005122 3.499806 3.280757 2.129087 3.866816 12 C 2.922539 2.518473 1.514632 2.559466 4.009086 13 H 3.499679 3.005026 2.129088 3.280671 4.541960 14 H 3.844627 3.387226 2.155774 3.324452 4.922982 15 C 3.694758 3.694690 3.935856 3.935984 3.831128 16 C 2.831482 3.157478 3.012478 2.301071 3.427743 17 C 3.157492 2.831427 2.300946 3.012525 3.898075 18 H 4.756976 4.756913 4.848329 4.848456 4.888839 19 H 3.464705 3.975460 3.701185 2.518170 4.079405 20 H 3.975481 3.464697 2.518097 3.701210 4.831956 21 H 3.741919 3.741844 4.300968 4.301095 3.608883 22 O 3.067642 3.555214 3.853401 2.931998 3.222857 23 O 3.555279 3.067595 2.931865 3.853499 4.010727 6 7 8 9 10 6 H 0.000000 7 H 2.458075 0.000000 8 H 4.268865 4.890666 0.000000 9 C 4.009101 3.541357 2.218835 0.000000 10 H 4.922922 4.211452 2.505051 1.098322 0.000000 11 H 4.542102 4.223403 2.585963 1.098725 1.746804 12 C 3.491869 2.218838 3.541366 1.557662 2.203804 13 H 3.866720 2.585991 4.223325 2.181350 2.897286 14 H 4.289352 2.505042 4.211542 2.203801 2.343536 15 C 3.831008 4.311895 4.312067 4.822274 5.004561 16 C 3.898032 3.751170 2.702978 2.845732 2.805434 17 C 3.427682 2.702852 3.751226 3.201991 3.333485 18 H 4.888726 5.127822 5.127994 5.638669 5.652909 19 H 4.831910 4.484863 2.635602 2.777570 2.339975 20 H 4.079405 2.635539 4.484884 3.450855 3.432883 21 H 3.608743 4.650624 4.650803 5.375479 5.719506 22 O 4.010614 4.539844 3.069364 3.946742 4.024977 23 O 3.222782 3.069184 4.539966 4.374996 4.643515 11 12 13 14 15 11 H 0.000000 12 C 2.181348 0.000000 13 H 2.279756 1.098723 0.000000 14 H 2.897202 1.098320 1.746807 0.000000 15 C 5.825715 4.822271 5.825664 5.004670 0.000000 16 C 3.894654 3.202067 4.280450 3.333680 2.244522 17 C 4.280396 2.845708 3.894623 2.805530 2.244527 18 H 6.680433 5.638674 6.680404 5.653032 1.104528 19 H 3.756948 3.450961 4.500369 3.433125 3.161888 20 H 4.500264 2.777551 3.756965 2.340055 3.161883 21 H 6.290632 5.375464 6.290547 5.719594 1.093570 22 O 4.898653 4.375029 5.404879 4.643668 1.420523 23 O 5.404892 3.946714 4.898590 4.025045 1.420518 16 17 18 19 20 16 C 0.000000 17 C 1.383398 0.000000 18 H 2.863225 2.863241 0.000000 19 H 1.081402 2.212282 3.563297 0.000000 20 H 2.212267 1.081405 3.563296 2.692447 0.000000 21 H 3.089249 3.089250 1.806983 4.046419 4.046420 22 O 1.392853 2.259511 2.074965 2.109935 3.257662 23 O 2.259516 1.392866 2.074965 3.257678 2.109945 21 22 23 21 H 0.000000 22 O 2.062522 0.000000 23 O 2.062521 2.288092 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 0.813653 0.705766 1.466736 2 6 0 0.813584 -0.705668 1.466770 3 6 0 1.102754 -1.366381 0.286979 4 6 0 1.102890 1.366400 0.286924 5 1 0 0.370384 1.245431 2.299811 6 1 0 0.370259 -1.245252 2.299866 7 1 0 0.963863 -2.445321 0.238410 8 1 0 0.964067 2.445345 0.238289 9 6 0 2.082746 0.778771 -0.707393 10 1 0 1.882788 1.171653 -1.713361 11 1 0 3.087804 1.139826 -0.449142 12 6 0 2.082738 -0.778891 -0.707304 13 1 0 3.087757 -1.139930 -0.448885 14 1 0 1.882894 -1.171884 -1.713250 15 6 0 -2.587454 0.000007 0.207528 16 6 0 -0.755789 0.691699 -0.889944 17 6 0 -0.755766 -0.691699 -0.889907 18 1 0 -3.494618 0.000001 -0.422580 19 1 0 -0.450593 1.346220 -1.694859 20 1 0 -0.450584 -1.346227 -1.694826 21 1 0 -2.855715 0.000026 1.267684 22 8 0 -1.797153 1.144052 -0.083111 23 8 0 -1.797153 -1.144040 -0.083075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534301 0.9990775 0.9274503 ********************************************************************** 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 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 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 0.64669 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 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56387 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 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0.000001 11 H -0.010679 0.004711 0.000000 0.002106 0.000388 0.000000 12 C 0.368641 0.356912 0.000003 -0.008678 -0.016336 0.000003 13 H 0.601472 -0.043449 0.000000 0.000388 0.002107 0.000000 14 H -0.043449 0.625244 -0.000011 0.000464 -0.005288 0.000001 15 C 0.000000 -0.000011 4.653401 -0.062514 -0.062515 0.344924 16 C 0.000388 0.000464 -0.062514 4.925820 0.511377 0.005053 17 C 0.002107 -0.005288 -0.062515 0.511377 4.925839 0.005053 18 H 0.000000 0.000001 0.344924 0.005053 0.005053 0.685955 19 H 0.000014 -0.000510 0.005511 0.363412 -0.045552 0.000721 20 H -0.000275 0.007912 0.005511 -0.045551 0.363411 0.000721 21 H 0.000000 -0.000001 0.370048 0.005086 0.005086 -0.067647 22 O -0.000001 -0.000004 0.265669 0.232653 -0.040898 -0.050471 23 O -0.000024 0.000142 0.265671 -0.040897 0.232648 -0.050472 19 20 21 22 23 1 C -0.000242 0.001155 -0.000027 0.001624 0.002494 2 C 0.001155 -0.000241 -0.000027 0.002496 0.001624 3 C 0.001567 -0.025389 0.000223 -0.000063 -0.020450 4 C -0.025384 0.001567 0.000223 -0.020444 -0.000063 5 H -0.000105 0.000012 0.000088 0.000455 -0.000013 6 H 0.000012 -0.000105 0.000088 -0.000013 0.000455 7 H -0.000045 0.000007 0.000003 -0.000014 0.000695 8 H 0.000007 -0.000045 0.000003 0.000694 -0.000014 9 C -0.002067 0.000177 -0.000003 0.000367 0.000172 10 H 0.007913 -0.000511 -0.000001 0.000142 -0.000004 11 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 12 C 0.000178 -0.002065 -0.000003 0.000172 0.000367 13 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 14 H -0.000510 0.007912 -0.000001 -0.000004 0.000142 15 C 0.005511 0.005511 0.370048 0.265669 0.265671 16 C 0.363412 -0.045551 0.005086 0.232653 -0.040897 17 C -0.045552 0.363411 0.005086 -0.040898 0.232648 18 H 0.000721 0.000721 -0.067647 -0.050471 -0.050472 19 H 0.566950 -0.000242 -0.000316 -0.034866 0.002095 20 H -0.000242 0.566957 -0.000316 0.002095 -0.034866 21 H -0.000316 -0.000316 0.603075 -0.034081 -0.034082 22 O -0.034866 0.002095 -0.034081 8.198864 -0.046017 23 O 0.002095 -0.034866 -0.034082 -0.046017 8.198878 Mulliken charges: 1 1 C -0.101592 2 C -0.101595 3 C -0.147912 4 C -0.147906 5 H 0.123298 6 H 0.123298 7 H 0.124726 8 H 0.124724 9 C -0.278295 10 H 0.127344 11 H 0.149025 12 C -0.278290 13 H 0.149028 14 H 0.127345 15 C 0.207925 16 C 0.078416 17 C 0.078406 18 H 0.126014 19 H 0.160069 20 H 0.160068 21 H 0.152578 22 O -0.478335 23 O -0.478340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021707 2 C 0.021703 3 C -0.023186 4 C -0.023182 9 C -0.001926 12 C -0.001918 15 C 0.486517 16 C 0.238485 17 C 0.238474 22 O -0.478335 23 O -0.478340 Electronic spatial extent (au): = 1485.1427 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= -0.0001 XZ= -2.8242 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0001 XZ= -2.8242 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7692 YYY= 0.0002 ZZZ= -0.9041 XYY= 4.0791 XXY= 0.0001 XXZ= 0.4501 XZZ= -11.0206 YZZ= 0.0004 YYZ= -2.8063 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8738 YYYY= -453.5182 ZZZZ= -374.8188 XXXY= -0.0012 XXXZ= -18.8567 YYYX= 0.0008 YYYZ= 0.0000 ZZZX= -10.3960 ZZZY= 0.0005 XXYY= -281.2168 XXZZ= -255.2223 YYZZ= -134.5002 XXYZ= -0.0003 YYXZ= -1.1866 ZZXY= -0.0002 N-N= 6.491490659888D+02 E-N=-2.463405908776D+03 KE= 4.958693125891D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026221 2 O -19.168144 29.026398 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 15.891301 9 O -10.184983 15.885116 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290467 13 O -1.006406 2.783781 14 O -0.830584 1.393775 15 O -0.761100 1.732924 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871424 19 O -0.607850 1.696616 20 O -0.606735 1.505273 21 O -0.585296 1.405903 22 O -0.528810 1.344189 23 O -0.500669 1.235644 24 O -0.494693 0.988546 25 O -0.470844 1.372464 26 O -0.453094 1.129721 27 O -0.451443 1.558044 28 O -0.439883 1.455827 29 O -0.408474 1.373783 30 O -0.397519 1.222882 31 O -0.388483 1.335208 32 O -0.379531 1.738050 33 O -0.362682 1.577279 34 O -0.351210 2.030391 35 O -0.345827 1.372144 36 O -0.328501 2.080100 37 O -0.322521 1.474690 38 O -0.317248 1.376128 39 O -0.274648 1.485721 40 O -0.196483 1.364471 41 O -0.190517 1.731254 42 V -0.004618 1.485943 43 V 0.015431 1.609494 44 V 0.081001 0.915246 45 V 0.109310 1.687717 46 V 0.112676 1.183777 47 V 0.119651 0.934084 48 V 0.130578 1.027787 49 V 0.133835 1.168521 50 V 0.145665 1.769723 51 V 0.154506 1.476245 52 V 0.169648 1.340527 53 V 0.171651 1.165973 54 V 0.175192 1.480672 55 V 0.180018 1.673983 56 V 0.197235 1.280008 57 V 0.202998 1.210213 58 V 0.212509 2.247454 59 V 0.242897 1.377323 60 V 0.243185 1.426400 61 V 0.247893 1.298380 62 V 0.305769 1.659867 63 V 0.317429 1.461578 64 V 0.328671 1.784396 65 V 0.375845 2.420534 66 V 0.435523 1.974857 67 V 0.470781 1.836067 68 V 0.482675 1.849510 69 V 0.487318 1.723758 70 V 0.505737 1.943591 71 V 0.530409 2.089082 72 V 0.534098 2.108800 73 V 0.546823 2.682768 74 V 0.570172 2.010598 75 V 0.573647 2.105127 76 V 0.582500 1.892929 77 V 0.582921 2.333191 78 V 0.605967 2.037517 79 V 0.626450 1.941502 80 V 0.646686 2.544753 81 V 0.651716 2.585750 82 V 0.680283 2.396476 83 V 0.691773 2.207459 84 V 0.725479 2.419984 85 V 0.738152 2.502943 86 V 0.747105 2.102212 87 V 0.763061 2.595436 88 V 0.804861 2.689966 89 V 0.813029 2.493355 90 V 0.824739 2.636233 91 V 0.835676 2.550323 92 V 0.847817 2.543832 93 V 0.849114 2.717500 94 V 0.859116 2.467533 95 V 0.866605 2.758936 96 V 0.882301 2.477139 97 V 0.888054 2.763399 98 V 0.891083 2.716566 99 V 0.897250 2.421024 100 V 0.904017 2.640408 101 V 0.919499 2.645901 102 V 0.950552 2.581711 103 V 0.962275 2.723177 104 V 0.973369 2.502652 105 V 0.985603 2.701833 106 V 1.011358 2.626837 107 V 1.053437 2.444084 108 V 1.076122 2.863409 109 V 1.120435 2.670315 110 V 1.129673 2.448753 111 V 1.140320 2.491336 112 V 1.148109 2.912342 113 V 1.199617 2.731660 114 V 1.202995 2.410003 115 V 1.251522 2.443010 116 V 1.289972 2.614729 117 V 1.314331 3.088194 118 V 1.329330 2.513777 119 V 1.399919 2.550926 120 V 1.415038 2.593806 121 V 1.441402 2.613829 122 V 1.462973 2.614743 123 V 1.486728 2.665687 124 V 1.533143 2.751283 125 V 1.563872 2.815553 126 V 1.584156 2.784686 127 V 1.629004 2.826462 128 V 1.644029 2.794688 129 V 1.679854 2.875082 130 V 1.732426 2.883883 131 V 1.746848 2.873354 132 V 1.759802 3.108728 133 V 1.792163 3.008152 134 V 1.857993 3.081146 135 V 1.870894 3.167649 136 V 1.893815 3.375202 137 V 1.898639 3.266024 138 V 1.944176 3.272841 139 V 1.961288 3.454037 140 V 1.963134 3.439938 141 V 1.988870 3.731256 142 V 2.013167 3.677570 143 V 2.015465 3.676384 144 V 2.023245 3.500491 145 V 2.059260 3.569068 146 V 2.077818 3.498396 147 V 2.098829 3.469757 148 V 2.113564 3.535460 149 V 2.181232 3.674452 150 V 2.183725 3.631546 151 V 2.237845 3.551365 152 V 2.261895 3.625862 153 V 2.278228 3.580944 154 V 2.279633 3.533993 155 V 2.316288 3.724504 156 V 2.318615 3.591508 157 V 2.372399 3.754117 158 V 2.414590 3.847195 159 V 2.448603 3.809395 160 V 2.459895 3.794923 161 V 2.464065 3.874406 162 V 2.482331 3.840173 163 V 2.510898 4.035291 164 V 2.550412 3.953425 165 V 2.590777 4.382845 166 V 2.633654 4.414804 167 V 2.648748 4.252935 168 V 2.674130 4.230546 169 V 2.691907 4.389546 170 V 2.701513 4.314830 171 V 2.754761 4.306831 172 V 2.767592 4.287606 173 V 2.803461 4.638542 174 V 2.888684 4.501863 175 V 2.896749 4.660085 176 V 2.943393 4.756895 177 V 3.132756 4.935321 178 V 3.137584 4.878625 179 V 4.011883 10.923894 180 V 4.124324 10.774088 181 V 4.127737 10.127356 182 V 4.223122 10.317904 183 V 4.288361 10.231834 184 V 4.360768 10.435652 185 V 4.379921 10.329800 186 V 4.448627 10.394584 187 V 4.509005 10.502713 188 V 4.603266 10.567498 189 V 4.870966 11.529718 Total kinetic energy from orbitals= 4.958693125891D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d)|C9H12O2|MPG15|22-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||b3lyp_ts_recalc||0,1|C,- 0.8147247576,-0.7086969043,1.4647831958|C,-0.8123837641,0.7027300016,1 .4687838659|C,-1.1005347739,1.3672210854,0.2908673037|C,-1.1050704769, -1.365544467,0.2831313862|H,-0.3722930921,-1.251414063,2.2963180458|H, -0.3681584104,1.2392554447,2.3033746034|H,-0.9599088175,2.4460687012,0 .2453252136|H,-0.9679859394,-2.4445710693,0.2314572105|C,-2.0840177355 ,-0.7735464539,-0.7094883972|H,-1.8847310015,-1.1639203183,-1.71656506 94|H,-3.0896454838,-1.1337076758,-0.4522098406|C,-2.0815020262,0.78410 73699,-0.7050202865|H,-3.0859288338,1.1460359202,-0.44554462|H,-1.8810 642596,1.1796035821,-1.7098661048|C,2.5874657391,-0.004876516,0.207416 4238|C,0.7546472073,-0.6905311992,-0.8919160858|C,0.7568512939,0.69285 9801,-0.8879905148|H,3.4946037678,-0.0045591492,-0.4227280181|H,0.4483 665435,-1.3422947766,-1.6986543589|H,0.4526923361,1.3501376539,-1.6910 528411|H,2.8557673498,-0.0083074467,1.2675567576|O,1.7953122608,-1.146 8264469,-0.0864027982|O,1.7989958738,1.141253926,-0.0799350708||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=9.140e-009|RMSF=1.62 2e-006|Dipole=-0.0502522,0.0012741,-0.4264815|Quadrupole=0.3301968,-1. 7111174,1.3809206,-0.0092294,2.0997337,-0.0121184|PG=C01 [X(C9H12O2)]| |@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 12 minutes 9.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:47:51 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\b3lyp_ts_recalc.chk" --------------- b3lyp_ts_recalc --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8147247576,-0.7086969043,1.4647831958 C,0,-0.8123837641,0.7027300016,1.4687838659 C,0,-1.1005347739,1.3672210854,0.2908673037 C,0,-1.1050704769,-1.365544467,0.2831313862 H,0,-0.3722930921,-1.251414063,2.2963180458 H,0,-0.3681584104,1.2392554447,2.3033746034 H,0,-0.9599088175,2.4460687012,0.2453252136 H,0,-0.9679859394,-2.4445710693,0.2314572105 C,0,-2.0840177355,-0.7735464539,-0.7094883972 H,0,-1.8847310015,-1.1639203183,-1.7165650694 H,0,-3.0896454838,-1.1337076758,-0.4522098406 C,0,-2.0815020262,0.7841073699,-0.7050202865 H,0,-3.0859288338,1.1460359202,-0.44554462 H,0,-1.8810642596,1.1796035821,-1.7098661048 C,0,2.5874657391,-0.004876516,0.2074164238 C,0,0.7546472073,-0.6905311992,-0.8919160858 C,0,0.7568512939,0.692859801,-0.8879905148 H,0,3.4946037678,-0.0045591492,-0.4227280181 H,0,0.4483665435,-1.3422947766,-1.6986543589 H,0,0.4526923361,1.3501376539,-1.6910528411 H,0,2.8557673498,-0.0083074467,1.2675567576 O,0,1.7953122608,-1.1468264469,-0.0864027982 O,0,1.7989958738,1.141253926,-0.0799350708 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.3009 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(10,19) 2.34 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(14,20) 2.3401 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5412 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.762 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1309 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5409 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7621 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.131 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.0004 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.6678 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.3182 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.9486 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 99.4794 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 94.1927 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.0009 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.6695 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 97.3155 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.9488 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 99.4801 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 94.1889 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 110.1645 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 108.0583 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8257 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3236 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9629 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1841 calculate D2E/DX2 analytically ! ! A25 A(9,10,19) 101.5948 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.825 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 108.058 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 110.1651 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.1843 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.9627 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.324 calculate D2E/DX2 analytically ! ! A32 A(12,14,20) 101.589 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.5835 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8902 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8906 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.561 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.5613 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.2922 calculate D2E/DX2 analytically ! ! A39 A(4,16,17) 107.0487 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 88.5818 calculate D2E/DX2 analytically ! ! A41 A(4,16,22) 102.2643 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.2481 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9513 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 116.4617 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 107.0524 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 88.584 calculate D2E/DX2 analytically ! ! A47 A(3,17,23) 102.2627 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.2462 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.9509 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 116.4614 calculate D2E/DX2 analytically ! ! A51 A(10,19,16) 104.014 calculate D2E/DX2 analytically ! ! A52 A(14,20,17) 104.0154 calculate D2E/DX2 analytically ! ! A53 A(15,22,16) 105.8375 calculate D2E/DX2 analytically ! ! A54 A(15,23,17) 105.8375 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0003 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -165.7551 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 165.7552 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 171.1541 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -33.2856 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 66.0231 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.4527 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 161.013 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -99.6782 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -171.1566 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 33.2895 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -66.0249 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -5.4558 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -161.0097 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 99.6759 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -31.5462 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 89.2655 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -156.1614 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 172.1902 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -66.9982 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 47.575 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) 69.521 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) -169.6674 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) -55.0942 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 57.0938 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -174.1737 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) -57.381 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 178.2256 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) -53.0419 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,23) 63.7509 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -64.5773 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,20) 64.1552 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,23) -179.0521 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 156.151 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -89.2764 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 31.5356 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -47.5791 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 66.9935 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -172.1945 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) 55.089 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) 169.6615 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) -69.5264 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -57.0975 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) 174.1697 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,22) 57.3769 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -178.2293 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) 53.0379 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,22) -63.7548 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,17) 64.5742 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,19) -64.1586 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,22) 179.0486 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,19) -35.5103 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,19) -151.8072 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,19) 90.1685 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) 0.0065 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -120.1606 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 124.1847 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -124.1714 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 115.6615 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0067 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 120.1743 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0072 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -115.6475 calculate D2E/DX2 analytically ! ! D65 D(9,10,19,16) -19.57 calculate D2E/DX2 analytically ! ! D66 D(3,12,14,20) 35.513 calculate D2E/DX2 analytically ! ! D67 D(9,12,14,20) -90.1653 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,20) 151.81 calculate D2E/DX2 analytically ! ! D69 D(12,14,20,17) 19.5611 calculate D2E/DX2 analytically ! ! D70 D(18,15,22,16) -102.172 calculate D2E/DX2 analytically ! ! D71 D(21,15,22,16) 136.1376 calculate D2E/DX2 analytically ! ! D72 D(23,15,22,16) 17.2719 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) 102.173 calculate D2E/DX2 analytically ! ! D74 D(21,15,23,17) -136.1362 calculate D2E/DX2 analytically ! ! D75 D(22,15,23,17) -17.2707 calculate D2E/DX2 analytically ! ! D76 D(4,16,17,3) 0.0021 calculate D2E/DX2 analytically ! ! D77 D(4,16,17,20) -101.5782 calculate D2E/DX2 analytically ! ! D78 D(4,16,17,23) 109.8921 calculate D2E/DX2 analytically ! ! D79 D(19,16,17,3) 101.5772 calculate D2E/DX2 analytically ! ! D80 D(19,16,17,20) -0.0032 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,23) -148.5328 calculate D2E/DX2 analytically ! ! D82 D(22,16,17,3) -109.8881 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,20) 148.5316 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,23) 0.0019 calculate D2E/DX2 analytically ! ! D85 D(4,16,19,10) 37.105 calculate D2E/DX2 analytically ! ! D86 D(17,16,19,10) -73.3579 calculate D2E/DX2 analytically ! ! D87 D(22,16,19,10) 140.1096 calculate D2E/DX2 analytically ! ! D88 D(4,16,22,15) -123.7964 calculate D2E/DX2 analytically ! ! D89 D(17,16,22,15) -10.7254 calculate D2E/DX2 analytically ! ! D90 D(19,16,22,15) 141.6203 calculate D2E/DX2 analytically ! ! D91 D(3,17,20,14) -37.1011 calculate D2E/DX2 analytically ! ! D92 D(16,17,20,14) 73.3678 calculate D2E/DX2 analytically ! ! D93 D(23,17,20,14) -140.1051 calculate D2E/DX2 analytically ! ! D94 D(3,17,23,15) 123.7968 calculate D2E/DX2 analytically ! ! D95 D(16,17,23,15) 10.7225 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,15) -141.6182 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814725 -0.708697 1.464783 2 6 0 -0.812384 0.702730 1.468784 3 6 0 -1.100535 1.367221 0.290867 4 6 0 -1.105070 -1.365544 0.283131 5 1 0 -0.372293 -1.251414 2.296318 6 1 0 -0.368158 1.239255 2.303375 7 1 0 -0.959909 2.446069 0.245325 8 1 0 -0.967986 -2.444571 0.231457 9 6 0 -2.084018 -0.773546 -0.709488 10 1 0 -1.884731 -1.163920 -1.716565 11 1 0 -3.089645 -1.133708 -0.452210 12 6 0 -2.081502 0.784107 -0.705020 13 1 0 -3.085929 1.146036 -0.445545 14 1 0 -1.881064 1.179604 -1.709866 15 6 0 2.587466 -0.004877 0.207416 16 6 0 0.754647 -0.690531 -0.891916 17 6 0 0.756851 0.692860 -0.887991 18 1 0 3.494604 -0.004559 -0.422728 19 1 0 0.448367 -1.342295 -1.698654 20 1 0 0.452692 1.350138 -1.691053 21 1 0 2.855767 -0.008307 1.267557 22 8 0 1.795312 -1.146826 -0.086403 23 8 0 1.798996 1.141254 -0.079935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411435 0.000000 3 C 2.401916 1.382775 0.000000 4 C 1.382769 2.401915 2.732780 0.000000 5 H 1.087078 2.167296 3.377783 2.145439 0.000000 6 H 2.167297 1.087077 2.145445 3.377781 2.490683 7 H 3.385366 2.134911 1.088927 3.814564 4.268869 8 H 2.134910 3.385365 3.814559 1.088926 2.458073 9 C 2.518485 2.922553 2.559460 1.514626 3.491881 10 H 3.387199 3.844575 3.324368 2.155762 4.289330 11 H 3.005122 3.499806 3.280757 2.129087 3.866816 12 C 2.922539 2.518473 1.514632 2.559466 4.009086 13 H 3.499679 3.005026 2.129088 3.280671 4.541960 14 H 3.844627 3.387226 2.155774 3.324452 4.922982 15 C 3.694758 3.694690 3.935856 3.935984 3.831128 16 C 2.831482 3.157478 3.012478 2.301071 3.427743 17 C 3.157492 2.831427 2.300946 3.012525 3.898075 18 H 4.756976 4.756913 4.848329 4.848456 4.888839 19 H 3.464705 3.975460 3.701185 2.518170 4.079405 20 H 3.975481 3.464697 2.518097 3.701210 4.831956 21 H 3.741919 3.741844 4.300968 4.301095 3.608883 22 O 3.067642 3.555214 3.853401 2.931998 3.222857 23 O 3.555279 3.067595 2.931865 3.853499 4.010727 6 7 8 9 10 6 H 0.000000 7 H 2.458075 0.000000 8 H 4.268865 4.890666 0.000000 9 C 4.009101 3.541357 2.218835 0.000000 10 H 4.922922 4.211452 2.505051 1.098322 0.000000 11 H 4.542102 4.223403 2.585963 1.098725 1.746804 12 C 3.491869 2.218838 3.541366 1.557662 2.203804 13 H 3.866720 2.585991 4.223325 2.181350 2.897286 14 H 4.289352 2.505042 4.211542 2.203801 2.343536 15 C 3.831008 4.311895 4.312067 4.822274 5.004561 16 C 3.898032 3.751170 2.702978 2.845732 2.805434 17 C 3.427682 2.702852 3.751226 3.201991 3.333485 18 H 4.888726 5.127822 5.127994 5.638669 5.652909 19 H 4.831910 4.484863 2.635602 2.777570 2.339975 20 H 4.079405 2.635539 4.484884 3.450855 3.432883 21 H 3.608743 4.650624 4.650803 5.375479 5.719506 22 O 4.010614 4.539844 3.069364 3.946742 4.024977 23 O 3.222782 3.069184 4.539966 4.374996 4.643515 11 12 13 14 15 11 H 0.000000 12 C 2.181348 0.000000 13 H 2.279756 1.098723 0.000000 14 H 2.897202 1.098320 1.746807 0.000000 15 C 5.825715 4.822271 5.825664 5.004670 0.000000 16 C 3.894654 3.202067 4.280450 3.333680 2.244522 17 C 4.280396 2.845708 3.894623 2.805530 2.244527 18 H 6.680433 5.638674 6.680404 5.653032 1.104528 19 H 3.756948 3.450961 4.500369 3.433125 3.161888 20 H 4.500264 2.777551 3.756965 2.340055 3.161883 21 H 6.290632 5.375464 6.290547 5.719594 1.093570 22 O 4.898653 4.375029 5.404879 4.643668 1.420523 23 O 5.404892 3.946714 4.898590 4.025045 1.420518 16 17 18 19 20 16 C 0.000000 17 C 1.383398 0.000000 18 H 2.863225 2.863241 0.000000 19 H 1.081402 2.212282 3.563297 0.000000 20 H 2.212267 1.081405 3.563296 2.692447 0.000000 21 H 3.089249 3.089250 1.806983 4.046419 4.046420 22 O 1.392853 2.259511 2.074965 2.109935 3.257662 23 O 2.259516 1.392866 2.074965 3.257678 2.109945 21 22 23 21 H 0.000000 22 O 2.062522 0.000000 23 O 2.062521 2.288092 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 0.813653 0.705766 1.466736 2 6 0 0.813584 -0.705668 1.466770 3 6 0 1.102754 -1.366381 0.286979 4 6 0 1.102890 1.366400 0.286924 5 1 0 0.370384 1.245431 2.299811 6 1 0 0.370259 -1.245252 2.299866 7 1 0 0.963863 -2.445321 0.238410 8 1 0 0.964067 2.445345 0.238289 9 6 0 2.082746 0.778771 -0.707393 10 1 0 1.882788 1.171653 -1.713361 11 1 0 3.087804 1.139826 -0.449142 12 6 0 2.082738 -0.778891 -0.707304 13 1 0 3.087757 -1.139930 -0.448885 14 1 0 1.882894 -1.171884 -1.713250 15 6 0 -2.587454 0.000007 0.207528 16 6 0 -0.755789 0.691699 -0.889944 17 6 0 -0.755766 -0.691699 -0.889907 18 1 0 -3.494618 0.000001 -0.422580 19 1 0 -0.450593 1.346220 -1.694859 20 1 0 -0.450584 -1.346227 -1.694826 21 1 0 -2.855715 0.000026 1.267684 22 8 0 -1.797153 1.144052 -0.083111 23 8 0 -1.797153 -1.144040 -0.083075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534301 0.9990775 0.9274503 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537581693935 1.333705331722 2.771730071198 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 1.537581693935 1.333705331722 2.771730071198 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 1.537581693935 1.333705331722 2.771730071198 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537581693935 1.333705331722 2.771730071198 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.537451743011 -1.333519356338 2.771792875721 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 1.537451743011 -1.333519356338 2.771792875721 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 1.537451743011 -1.333519356338 2.771792875721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.537451743011 -1.333519356338 2.771792875721 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.083902792860 -2.582085365230 0.542311132948 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 2.083902792860 -2.582085365230 0.542311132948 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 2.083902792860 -2.582085365230 0.542311132948 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.083902792860 -2.582085365230 0.542311132948 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.084160328260 2.582120911118 0.542208559321 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 2.084160328260 2.582120911118 0.542208559321 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 2.084160328260 2.582120911118 0.542208559321 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.084160328260 2.582120911118 0.542208559321 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.699925006597 2.353523763398 4.346012232878 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 0.699925006597 2.353523763398 4.346012232878 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.699688780276 -2.353184862195 4.346116993594 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 0.699688780276 -2.353184862195 4.346116993594 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.821436725318 -4.620987101943 0.450528822944 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 1.821436725318 -4.620987101943 0.450528822944 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.821821821274 4.621032428465 0.450300713837 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 1.821821821274 4.621032428465 0.450300713837 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.935820005785 1.471663507845 -1.336779778832 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 3.935820005785 1.471663507845 -1.336779778832 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 3.935820005785 1.471663507845 -1.336779778832 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.935820005785 1.471663507845 -1.336779778832 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.557953453924 2.214102529559 -3.237783138418 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.557953453924 2.214102529559 -3.237783138418 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.835103962605 2.153958710080 -0.848755967950 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.835103962605 2.153958710080 -0.848755967950 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.935804749866 -1.471891572972 -1.336610388452 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 C12 Shell 34 SP 3 bf 89 - 92 3.935804749866 -1.471891572972 -1.336610388452 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 C12 Shell 35 SP 1 bf 93 - 96 3.935804749866 -1.471891572972 -1.336610388452 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.935804749866 -1.471891572972 -1.336610388452 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.835016033287 -2.154156448858 -0.848270315133 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.835016033287 -2.154156448858 -0.848270315133 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.558153859304 -2.214539332414 -3.237572523858 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.558153859304 -2.214539332414 -3.237572523858 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.889579841629 0.000013326408 0.392170434680 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 42 SP 3 bf 108 - 111 -4.889579841629 0.000013326408 0.392170434680 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 43 SP 1 bf 112 - 115 -4.889579841629 0.000013326408 0.392170434680 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.889579841629 0.000013326408 0.392170434680 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428234717624 1.307121447779 -1.681750408535 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 C16 Shell 46 SP 3 bf 123 - 126 -1.428234717624 1.307121447779 -1.681750408535 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 C16 Shell 47 SP 1 bf 127 - 130 -1.428234717624 1.307121447779 -1.681750408535 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428234717624 1.307121447779 -1.681750408535 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.428191243617 -1.307122519088 -1.681680603470 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 C17 Shell 50 SP 3 bf 138 - 141 -1.428191243617 -1.307122519088 -1.681680603470 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 C17 Shell 51 SP 1 bf 142 - 145 -1.428191243617 -1.307122519088 -1.681680603470 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.428191243617 -1.307122519088 -1.681680603470 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.603870511095 0.000001139136 -0.798560701184 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.603870511095 0.000001139136 -0.798560701184 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851497383449 2.543986719114 -3.202818982619 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.851497383449 2.543986719114 -3.202818982619 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.851480950425 -2.544000050139 -3.202756152430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.851480950425 -2.544000050139 -3.202756152430 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -5.396519680796 0.000049242002 2.395575235286 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -5.396519680796 0.000049242002 2.395575235286 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396126434190 2.161945263152 -0.157057053428 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 O22 Shell 62 SP 3 bf 161 - 164 -3.396126434190 2.161945263152 -0.157057053428 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 O22 Shell 63 SP 1 bf 165 - 168 -3.396126434190 2.161945263152 -0.157057053428 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396126434190 2.161945263152 -0.157057053428 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396126588548 -2.161922888612 -0.156988894625 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 O23 Shell 66 SP 3 bf 176 - 179 -3.396126588548 -2.161922888612 -0.156988894625 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 O23 Shell 67 SP 1 bf 180 - 183 -3.396126588548 -2.161922888612 -0.156988894625 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396126588548 -2.161922888612 -0.156988894625 0.8000000000D+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 649.1490659888 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\b3lyp_ts_recalc.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=0.39D-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= 1.78D-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. 56 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= 6.79D-13 9.44D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.47D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 406 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 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 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 0.64669 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 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53314 1.56387 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02325 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11356 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55041 2.59078 2.63365 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 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60327 4.87097 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 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00008 -0.00001 -0.00003 -0.00021 -0.00032 3 2PX -0.00007 -0.00002 0.00004 0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00094 0.00023 0.00056 0.00021 0.00042 7 3PX 0.00010 -0.00001 -0.00004 -0.00015 -0.00041 8 3PY 0.00028 -0.00007 0.00012 -0.00018 -0.00110 9 3PZ 0.00033 -0.00002 -0.00013 -0.00010 0.00054 10 4XX 0.00009 0.00002 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00002 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00001 0.00000 -0.00014 -0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 14 4XZ 0.00001 0.00001 -0.00002 0.00003 0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 16 2 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 17 2S -0.00007 0.00004 -0.00003 -0.00021 0.00032 18 2PX 0.00004 -0.00006 0.00004 0.00009 -0.00005 19 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 20 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 21 3S 0.00088 -0.00041 0.00056 0.00021 -0.00042 22 3PX -0.00008 0.00006 -0.00004 -0.00015 0.00041 23 3PY 0.00026 -0.00012 -0.00012 0.00018 -0.00110 24 3PZ -0.00027 0.00019 -0.00013 -0.00010 -0.00054 25 4XX -0.00006 0.00007 -0.00003 -0.00015 0.00015 26 4YY -0.00003 0.00005 -0.00001 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0.00000 -0.00639 0.00000 -0.00581 183 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00029 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.23556 167 3PY 0.00000 0.27449 168 3PZ 0.00000 0.00000 0.33562 169 4XX 0.00000 0.00000 0.00000 0.00074 170 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61892 178 2PY 0.00000 0.00000 0.66749 179 2PZ 0.00000 0.00000 0.00000 0.74389 180 3S 0.45391 0.00000 0.00000 0.00000 0.76069 181 3PX 0.00000 0.18662 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23556 182 3PY 0.00000 0.27449 183 3PZ 0.00000 0.00000 0.33563 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40281 8 3PY 0.20002 9 3PZ 0.21533 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60697 19 2PY 0.74878 20 2PZ 0.72128 21 3S 0.49776 22 3PX 0.40281 23 3PY 0.20002 24 3PZ 0.21533 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60227 34 2PY 0.72573 35 2PZ 0.69717 36 3S 0.58679 37 3PX 0.33969 38 3PY 0.24544 39 3PZ 0.24619 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 1.99262 47 2S 0.70375 48 2PX 0.60226 49 2PY 0.72574 50 2PZ 0.69718 51 3S 0.58678 52 3PX 0.33971 53 3PY 0.24542 54 3PZ 0.24618 55 4XX -0.01606 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 H 1S 0.53316 66 2S 0.34211 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70887 72 2PY 0.68425 73 2PZ 0.71024 74 3S 0.58576 75 3PX 0.31162 76 3PY 0.27242 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00713 82 4XZ 0.00535 83 4YZ 0.00752 84 10 H 1S 0.53342 85 2S 0.33924 86 11 H 1S 0.52925 87 2S 0.32172 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70886 91 2PY 0.68425 92 2PZ 0.71024 93 3S 0.58576 94 3PX 0.31161 95 3PY 0.27242 96 3PZ 0.30475 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00713 101 4XZ 0.00536 102 4YZ 0.00752 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67632 110 2PY 0.53364 111 2PZ 0.77482 112 3S 0.44897 113 3PX 0.18880 114 3PY 0.10122 115 3PZ 0.28845 116 4XX 0.00762 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01633 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60644 125 2PY 0.75457 126 2PZ 0.64392 127 3S 0.48906 128 3PX 0.27373 129 3PY 0.17607 130 3PZ 0.24779 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60644 140 2PY 0.75457 141 2PZ 0.64391 142 3S 0.48907 143 3PX 0.27373 144 3PY 0.17607 145 3PZ 0.24779 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54065 153 2S 0.33334 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54105 159 2S 0.30638 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90462 163 2PY 0.96624 164 2PZ 1.04402 165 3S 1.01130 166 3PX 0.48633 167 3PY 0.56110 168 3PZ 0.60065 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89848 177 2PX 0.90462 178 2PY 0.96624 179 2PZ 1.04403 180 3S 1.01131 181 3PX 0.48632 182 3PY 0.56109 183 3PZ 0.60066 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863726 0.513845 -0.040453 0.567563 0.366954 -0.050069 2 C 0.513845 4.863761 0.567546 -0.040453 -0.050071 0.366954 3 C -0.040453 0.567546 4.996763 -0.023076 0.005863 -0.049076 4 C 0.567563 -0.040453 -0.023076 4.996734 -0.049076 0.005863 5 H 0.366954 -0.050071 0.005863 -0.049076 0.612034 -0.007056 6 H -0.050069 0.366954 -0.049076 0.005863 -0.007056 0.612032 7 H 0.007059 -0.038391 0.361728 0.000197 -0.000146 -0.007911 8 H -0.038391 0.007059 0.000197 0.361728 -0.007911 -0.000146 9 C -0.024796 -0.030118 -0.035090 0.371243 0.005622 -0.000116 10 H 0.003489 0.000899 0.001628 -0.037710 -0.000185 0.000016 11 H -0.005805 0.001827 0.002206 -0.034290 -0.000064 -0.000002 12 C -0.030116 -0.024796 0.371235 -0.035093 -0.000116 0.005622 13 H 0.001828 -0.005807 -0.034289 0.002205 -0.000002 -0.000064 14 H 0.000899 0.003490 -0.037708 0.001629 0.000016 -0.000185 15 C 0.002093 0.002094 0.001062 0.001062 0.000109 0.000109 16 C -0.014274 -0.027142 -0.005100 0.108683 0.000047 0.000247 17 C -0.027137 -0.014283 0.108694 -0.005098 0.000247 0.000046 18 H 0.000173 0.000173 -0.000104 -0.000104 0.000002 0.000002 19 H -0.000242 0.001155 0.001567 -0.025384 -0.000105 0.000012 20 H 0.001155 -0.000241 -0.025389 0.001567 0.000012 -0.000105 21 H -0.000027 -0.000027 0.000223 0.000223 0.000088 0.000088 22 O 0.001624 0.002496 -0.000063 -0.020444 0.000455 -0.000013 23 O 0.002494 0.001624 -0.020450 -0.000063 -0.000013 0.000455 7 8 9 10 11 12 1 C 0.007059 -0.038391 -0.024796 0.003489 -0.005805 -0.030116 2 C -0.038391 0.007059 -0.030118 0.000899 0.001827 -0.024796 3 C 0.361728 0.000197 -0.035090 0.001628 0.002206 0.371235 4 C 0.000197 0.361728 0.371243 -0.037710 -0.034290 -0.035093 5 H -0.000146 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 6 H -0.007911 -0.000146 -0.000116 0.000016 -0.000002 0.005622 7 H 0.610155 -0.000003 0.005215 -0.000165 -0.000109 -0.053190 8 H -0.000003 0.610155 -0.053191 -0.001211 -0.000542 0.005215 9 C 0.005215 -0.053191 5.075078 0.356910 0.368641 0.329148 10 H -0.000165 -0.001211 0.356910 0.625250 -0.043450 -0.028744 11 H -0.000109 -0.000542 0.368641 -0.043450 0.601476 -0.035154 12 C -0.053190 0.005215 0.329148 -0.028744 -0.035154 5.075085 13 H -0.000542 -0.000109 -0.035154 0.004711 -0.010679 0.368641 14 H -0.001212 -0.000165 -0.028745 -0.011487 0.004711 0.356912 15 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 C 0.000945 -0.008925 -0.016328 -0.005289 0.002106 -0.008678 17 C -0.008928 0.000944 -0.008677 0.000464 0.000388 -0.016336 18 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 19 H -0.000045 0.000007 -0.002067 0.007913 -0.000275 0.000178 20 H 0.000007 -0.000045 0.000177 -0.000511 0.000014 -0.002065 21 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 22 O -0.000014 0.000694 0.000367 0.000142 -0.000024 0.000172 23 O 0.000695 -0.000014 0.000172 -0.000004 -0.000001 0.000367 13 14 15 16 17 18 1 C 0.001828 0.000899 0.002093 -0.014274 -0.027137 0.000173 2 C -0.005807 0.003490 0.002094 -0.027142 -0.014283 0.000173 3 C -0.034289 -0.037708 0.001062 -0.005100 0.108694 -0.000104 4 C 0.002205 0.001629 0.001062 0.108683 -0.005098 -0.000104 5 H -0.000002 0.000016 0.000109 0.000047 0.000247 0.000002 6 H -0.000064 -0.000185 0.000109 0.000247 0.000046 0.000002 7 H -0.000542 -0.001212 -0.000074 0.000945 -0.008928 0.000000 8 H -0.000109 -0.000165 -0.000074 -0.008925 0.000944 0.000000 9 C -0.035154 -0.028745 0.000003 -0.016328 -0.008677 0.000003 10 H 0.004711 -0.011487 -0.000011 -0.005289 0.000464 0.000001 11 H -0.010679 0.004711 0.000000 0.002106 0.000388 0.000000 12 C 0.368641 0.356912 0.000003 -0.008678 -0.016336 0.000003 13 H 0.601472 -0.043449 0.000000 0.000388 0.002107 0.000000 14 H -0.043449 0.625244 -0.000011 0.000464 -0.005288 0.000001 15 C 0.000000 -0.000011 4.653401 -0.062514 -0.062515 0.344924 16 C 0.000388 0.000464 -0.062514 4.925820 0.511377 0.005053 17 C 0.002107 -0.005288 -0.062515 0.511377 4.925839 0.005053 18 H 0.000000 0.000001 0.344924 0.005053 0.005053 0.685955 19 H 0.000014 -0.000510 0.005511 0.363412 -0.045552 0.000721 20 H -0.000275 0.007912 0.005511 -0.045551 0.363411 0.000721 21 H 0.000000 -0.000001 0.370048 0.005086 0.005086 -0.067647 22 O -0.000001 -0.000004 0.265669 0.232653 -0.040898 -0.050471 23 O -0.000024 0.000142 0.265671 -0.040897 0.232648 -0.050472 19 20 21 22 23 1 C -0.000242 0.001155 -0.000027 0.001624 0.002494 2 C 0.001155 -0.000241 -0.000027 0.002496 0.001624 3 C 0.001567 -0.025389 0.000223 -0.000063 -0.020450 4 C -0.025384 0.001567 0.000223 -0.020444 -0.000063 5 H -0.000105 0.000012 0.000088 0.000455 -0.000013 6 H 0.000012 -0.000105 0.000088 -0.000013 0.000455 7 H -0.000045 0.000007 0.000003 -0.000014 0.000695 8 H 0.000007 -0.000045 0.000003 0.000694 -0.000014 9 C -0.002067 0.000177 -0.000003 0.000367 0.000172 10 H 0.007913 -0.000511 -0.000001 0.000142 -0.000004 11 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 12 C 0.000178 -0.002065 -0.000003 0.000172 0.000367 13 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 14 H -0.000510 0.007912 -0.000001 -0.000004 0.000142 15 C 0.005511 0.005511 0.370048 0.265669 0.265671 16 C 0.363412 -0.045551 0.005086 0.232653 -0.040897 17 C -0.045552 0.363411 0.005086 -0.040898 0.232648 18 H 0.000721 0.000721 -0.067647 -0.050471 -0.050472 19 H 0.566950 -0.000242 -0.000316 -0.034866 0.002095 20 H -0.000242 0.566957 -0.000316 0.002095 -0.034866 21 H -0.000316 -0.000316 0.603075 -0.034081 -0.034082 22 O -0.034866 0.002095 -0.034081 8.198864 -0.046017 23 O 0.002095 -0.034866 -0.034082 -0.046017 8.198878 Mulliken charges: 1 1 C -0.101592 2 C -0.101596 3 C -0.147912 4 C -0.147906 5 H 0.123298 6 H 0.123299 7 H 0.124726 8 H 0.124724 9 C -0.278295 10 H 0.127344 11 H 0.149025 12 C -0.278290 13 H 0.149027 14 H 0.127345 15 C 0.207925 16 C 0.078416 17 C 0.078406 18 H 0.126014 19 H 0.160069 20 H 0.160068 21 H 0.152578 22 O -0.478335 23 O -0.478340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021707 2 C 0.021703 3 C -0.023186 4 C -0.023182 9 C -0.001926 12 C -0.001918 15 C 0.486517 16 C 0.238485 17 C 0.238474 22 O -0.478335 23 O -0.478340 APT charges: 1 1 C -0.068029 2 C -0.068074 3 C 0.096374 4 C 0.096349 5 H 0.007986 6 H 0.007987 7 H -0.023346 8 H -0.023348 9 C 0.094288 10 H -0.045913 11 H -0.051917 12 C 0.094289 13 H -0.051917 14 H -0.045913 15 C 0.812943 16 C 0.311558 17 C 0.311539 18 H -0.128397 19 H 0.010272 20 H 0.010276 21 H -0.052744 22 O -0.647137 23 O -0.647126 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060042 2 C -0.060087 3 C 0.073028 4 C 0.073001 9 C -0.003542 12 C -0.003541 15 C 0.631802 16 C 0.321829 17 C 0.321816 22 O -0.647137 23 O -0.647126 Electronic spatial extent (au): = 1485.1428 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= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0000 XZ= -2.8242 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7692 YYY= 0.0002 ZZZ= -0.9041 XYY= 4.0791 XXY= 0.0001 XXZ= 0.4501 XZZ= -11.0206 YZZ= 0.0004 YYZ= -2.8063 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8739 YYYY= -453.5182 ZZZZ= -374.8188 XXXY= -0.0011 XXXZ= -18.8567 YYYX= 0.0008 YYYZ= 0.0000 ZZZX= -10.3960 ZZZY= 0.0005 XXYY= -281.2168 XXZZ= -255.2223 YYZZ= -134.5002 XXYZ= -0.0003 YYXZ= -1.1866 ZZXY= -0.0002 N-N= 6.491490659888D+02 E-N=-2.463405906999D+03 KE= 4.958693127164D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026225 2 O -19.168144 29.026394 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 15.891299 9 O -10.184983 15.885118 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290467 13 O -1.006406 2.783781 14 O -0.830584 1.393775 15 O -0.761100 1.732924 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871424 19 O -0.607850 1.696615 20 O -0.606735 1.505274 21 O -0.585295 1.405903 22 O -0.528810 1.344189 23 O -0.500669 1.235644 24 O -0.494693 0.988546 25 O -0.470844 1.372464 26 O -0.453094 1.129721 27 O -0.451442 1.558044 28 O -0.439883 1.455827 29 O -0.408474 1.373783 30 O -0.397519 1.222882 31 O -0.388483 1.335208 32 O -0.379531 1.738050 33 O -0.362682 1.577280 34 O -0.351210 2.030390 35 O -0.345827 1.372144 36 O -0.328501 2.080100 37 O -0.322521 1.474690 38 O -0.317248 1.376128 39 O -0.274648 1.485721 40 O -0.196483 1.364471 41 O -0.190517 1.731254 42 V -0.004618 1.485943 43 V 0.015431 1.609494 44 V 0.081001 0.915246 45 V 0.109310 1.687717 46 V 0.112676 1.183776 47 V 0.119651 0.934084 48 V 0.130578 1.027787 49 V 0.133835 1.168520 50 V 0.145665 1.769724 51 V 0.154506 1.476246 52 V 0.169648 1.340527 53 V 0.171651 1.165972 54 V 0.175192 1.480672 55 V 0.180018 1.673983 56 V 0.197235 1.280008 57 V 0.202998 1.210213 58 V 0.212509 2.247453 59 V 0.242897 1.377323 60 V 0.243186 1.426401 61 V 0.247893 1.298380 62 V 0.305769 1.659867 63 V 0.317429 1.461578 64 V 0.328671 1.784396 65 V 0.375845 2.420534 66 V 0.435523 1.974857 67 V 0.470781 1.836068 68 V 0.482676 1.849510 69 V 0.487318 1.723758 70 V 0.505737 1.943591 71 V 0.530409 2.089081 72 V 0.534098 2.108801 73 V 0.546823 2.682768 74 V 0.570172 2.010598 75 V 0.573647 2.105126 76 V 0.582500 1.892929 77 V 0.582921 2.333191 78 V 0.605967 2.037517 79 V 0.626450 1.941502 80 V 0.646686 2.544753 81 V 0.651716 2.585750 82 V 0.680283 2.396476 83 V 0.691773 2.207459 84 V 0.725479 2.419984 85 V 0.738152 2.502943 86 V 0.747105 2.102212 87 V 0.763061 2.595436 88 V 0.804861 2.689966 89 V 0.813029 2.493355 90 V 0.824739 2.636233 91 V 0.835676 2.550323 92 V 0.847817 2.543832 93 V 0.849114 2.717500 94 V 0.859116 2.467534 95 V 0.866605 2.758936 96 V 0.882301 2.477139 97 V 0.888054 2.763399 98 V 0.891083 2.716566 99 V 0.897250 2.421024 100 V 0.904017 2.640408 101 V 0.919499 2.645901 102 V 0.950552 2.581711 103 V 0.962275 2.723177 104 V 0.973369 2.502653 105 V 0.985603 2.701833 106 V 1.011358 2.626836 107 V 1.053437 2.444084 108 V 1.076122 2.863409 109 V 1.120435 2.670315 110 V 1.129673 2.448753 111 V 1.140320 2.491336 112 V 1.148109 2.912342 113 V 1.199617 2.731660 114 V 1.202995 2.410003 115 V 1.251522 2.443010 116 V 1.289972 2.614729 117 V 1.314331 3.088194 118 V 1.329330 2.513777 119 V 1.399919 2.550926 120 V 1.415038 2.593806 121 V 1.441402 2.613829 122 V 1.462973 2.614743 123 V 1.486728 2.665687 124 V 1.533143 2.751283 125 V 1.563872 2.815553 126 V 1.584156 2.784686 127 V 1.629004 2.826462 128 V 1.644029 2.794688 129 V 1.679854 2.875082 130 V 1.732426 2.883883 131 V 1.746848 2.873354 132 V 1.759802 3.108728 133 V 1.792163 3.008152 134 V 1.857993 3.081146 135 V 1.870894 3.167649 136 V 1.893816 3.375202 137 V 1.898639 3.266024 138 V 1.944176 3.272841 139 V 1.961289 3.454037 140 V 1.963134 3.439937 141 V 1.988870 3.731257 142 V 2.013167 3.677570 143 V 2.015465 3.676383 144 V 2.023245 3.500491 145 V 2.059260 3.569068 146 V 2.077818 3.498396 147 V 2.098829 3.469757 148 V 2.113564 3.535460 149 V 2.181232 3.674452 150 V 2.183725 3.631546 151 V 2.237845 3.551365 152 V 2.261895 3.625862 153 V 2.278228 3.580944 154 V 2.279633 3.533993 155 V 2.316288 3.724504 156 V 2.318615 3.591508 157 V 2.372399 3.754117 158 V 2.414590 3.847195 159 V 2.448603 3.809395 160 V 2.459895 3.794923 161 V 2.464065 3.874406 162 V 2.482331 3.840173 163 V 2.510898 4.035291 164 V 2.550412 3.953425 165 V 2.590777 4.382845 166 V 2.633654 4.414804 167 V 2.648748 4.252935 168 V 2.674130 4.230546 169 V 2.691908 4.389546 170 V 2.701513 4.314830 171 V 2.754761 4.306831 172 V 2.767592 4.287606 173 V 2.803461 4.638542 174 V 2.888684 4.501863 175 V 2.896749 4.660085 176 V 2.943393 4.756895 177 V 3.132756 4.935321 178 V 3.137584 4.878626 179 V 4.011883 10.923894 180 V 4.124324 10.774088 181 V 4.127737 10.127356 182 V 4.223122 10.317904 183 V 4.288361 10.231834 184 V 4.360768 10.435652 185 V 4.379921 10.329800 186 V 4.448627 10.394584 187 V 4.509005 10.502713 188 V 4.603266 10.567498 189 V 4.870967 11.529718 Total kinetic energy from orbitals= 4.958693127164D+02 Exact polarizability: 113.355 0.000 96.187 1.770 0.000 95.221 Approx polarizability: 162.475 0.001 175.999 16.891 -0.002 166.127 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 --- -520.9524 -6.4109 -4.7034 -4.6595 -0.0004 -0.0001 Low frequencies --- 0.0002 65.8848 111.1195 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1839374 6.7626146 5.4541498 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 -- -520.9524 65.8744 111.1188 Red. masses -- 7.0575 3.4205 2.2872 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5115 0.3410 1.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 2 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 3 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 4 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 5 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 6 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 7 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 8 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 9 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 10 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 11 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 12 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 13 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 14 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 15 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 16 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 18 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 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 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 22 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8459 162.6254 167.6391 Red. masses -- 4.4025 2.6030 4.6581 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 2 6 0.08 -0.04 0.04 0.03 0.09 0.03 0.22 0.00 0.13 3 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 4 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 5 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 6 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 7 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 8 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 9 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 10 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 11 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 12 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 13 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 14 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 17 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 18 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 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 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 22 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 23 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 232.5651 264.5734 391.1492 Red. masses -- 4.1727 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5608 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 2 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 3 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 4 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 5 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 6 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 7 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 8 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 9 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 10 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 11 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 12 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 13 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 14 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 17 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 18 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 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 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 22 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.5265 549.2893 582.5759 Red. masses -- 3.2829 5.4809 3.8356 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0238 0.0082 1.1339 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.08 -0.07 0.18 0.20 -0.12 0.03 -0.03 2 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 0.12 0.03 0.02 3 6 0.09 -0.02 0.05 0.08 0.06 -0.16 -0.07 0.03 -0.04 4 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 0.07 0.03 0.04 5 1 0.52 0.08 0.21 -0.04 0.02 0.31 -0.28 0.00 -0.09 6 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 0.28 0.00 0.09 7 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 -0.04 0.03 0.02 8 1 0.04 0.00 0.02 0.09 0.07 -0.09 0.04 0.03 -0.02 9 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 10 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 11 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 0.06 -0.02 -0.16 12 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 13 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 -0.06 -0.02 0.16 14 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 16 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 17 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 18 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 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 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 22 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 23 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 0.04 -0.01 0.09 13 14 15 A A A Frequencies -- 597.3809 700.9993 744.6237 Red. masses -- 5.4916 1.1697 6.5793 Frc consts -- 1.1547 0.3386 2.1493 IR Inten -- 2.4048 19.8477 1.5316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 2 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 3 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 4 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 -0.01 0.00 5 1 -0.04 0.22 0.08 0.37 0.04 0.18 0.20 0.05 0.09 6 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 7 1 0.08 0.31 -0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 8 1 0.08 -0.31 -0.01 0.40 0.10 0.21 0.17 0.02 0.07 9 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 10 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 11 1 0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 12 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 0.01 -0.01 13 1 0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 0.06 14 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 16 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 17 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 18 1 0.00 0.00 -0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 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 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 22 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 23 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.2062 817.5905 818.3861 Red. masses -- 1.1467 1.6036 1.5531 Frc consts -- 0.4123 0.6316 0.6129 IR Inten -- 15.4339 0.9271 26.6374 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.07 -0.04 -0.08 0.01 0.00 -0.03 2 6 0.04 0.00 0.02 0.07 -0.04 0.08 -0.01 0.00 0.03 3 6 0.01 -0.04 0.01 0.03 0.06 0.02 0.01 0.00 0.01 4 6 0.01 0.04 0.01 -0.03 0.06 -0.02 -0.01 0.00 -0.01 5 1 -0.27 -0.08 -0.09 0.28 0.01 0.07 0.13 0.05 0.00 6 1 -0.27 0.08 -0.09 -0.28 0.01 -0.07 -0.13 0.05 0.00 7 1 -0.12 -0.02 -0.03 -0.49 0.14 -0.29 0.02 0.00 0.02 8 1 -0.12 0.02 -0.03 0.49 0.14 0.29 -0.02 0.00 -0.02 9 6 0.02 0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 0.01 10 1 -0.19 -0.10 0.02 0.10 -0.02 -0.04 0.06 0.02 0.00 11 1 0.05 0.10 -0.20 -0.10 -0.01 0.15 -0.07 0.02 0.11 12 6 0.02 -0.02 0.03 0.06 -0.02 0.00 0.04 0.00 -0.01 13 1 0.05 -0.10 -0.20 0.10 -0.01 -0.15 0.07 0.02 -0.11 14 1 -0.19 0.10 0.02 -0.10 -0.02 0.04 -0.06 0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 0.01 0.02 0.00 0.02 0.04 -0.01 -0.12 -0.07 0.03 17 6 0.01 -0.02 0.00 -0.02 0.04 0.01 0.12 -0.07 -0.03 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 1 -0.38 -0.18 -0.33 -0.01 0.02 -0.05 0.40 0.20 0.48 20 1 -0.38 0.18 -0.33 0.01 0.02 0.05 -0.40 0.20 -0.48 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 22 8 0.00 0.01 0.00 0.03 -0.04 -0.02 0.01 0.03 -0.01 23 8 0.00 -0.01 0.00 -0.03 -0.04 0.02 -0.01 0.03 0.01 19 20 21 A A A Frequencies -- 837.6000 849.3896 866.8345 Red. masses -- 1.9910 1.6200 3.8469 Frc consts -- 0.8230 0.6886 1.7031 IR Inten -- 0.6360 1.7941 11.9666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 2 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 3 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 4 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 5 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 6 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 7 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 8 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 9 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 10 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 11 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 12 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 13 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 14 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 17 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 18 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8653 961.4594 961.7351 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6564 0.1784 0.7977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 -0.12 0.04 0.03 2 6 0.02 -0.04 -0.05 0.06 0.02 0.01 0.12 0.04 -0.03 3 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.01 -0.10 0.00 4 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.02 -0.10 0.00 5 1 0.10 -0.23 0.24 -0.31 -0.09 -0.13 0.54 0.12 0.32 6 1 -0.10 -0.23 -0.24 -0.32 0.09 -0.14 -0.53 0.12 -0.32 7 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.04 -0.11 0.11 8 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.05 -0.11 -0.11 9 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 0.07 0.04 -0.01 10 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 11 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 12 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 -0.07 0.04 0.01 13 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 14 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 17 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 18 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 19 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.00 -0.01 20 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.04 0.01 0.01 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.1256 1008.1380 1016.8916 Red. masses -- 3.5434 1.7772 5.8221 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0223 6.3570 2.3036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 2 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 3 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 4 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 5 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 6 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 7 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 8 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 9 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 10 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 11 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 12 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 13 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 14 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 16 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 17 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 18 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 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 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 22 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 23 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9488 1051.8577 1072.3444 Red. masses -- 2.8538 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6113 5.3941 82.5949 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 -0.01 -0.03 -0.01 2 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 -0.01 0.03 -0.01 3 6 0.04 0.14 0.04 0.08 0.04 0.04 0.04 -0.01 0.01 4 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 0.04 0.01 0.01 5 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 0.03 -0.10 0.05 6 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 0.03 0.10 0.05 7 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 -0.13 0.02 -0.06 8 1 -0.19 -0.16 0.33 0.12 0.07 0.08 -0.13 -0.02 -0.06 9 6 -0.03 0.15 0.05 0.10 -0.01 0.14 -0.01 -0.01 0.01 10 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 -0.02 0.05 0.04 11 1 -0.04 0.18 0.05 0.21 0.05 -0.40 0.05 -0.14 -0.04 12 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 -0.01 0.01 0.01 13 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 0.05 0.14 -0.04 14 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 -0.02 -0.05 0.04 15 6 0.03 0.00 -0.02 0.00 -0.01 0.00 0.13 0.00 -0.01 16 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 0.06 0.10 -0.05 17 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 0.06 -0.10 -0.05 18 1 0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 -0.11 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 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 22 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 23 8 0.01 0.02 -0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1080.2162 1111.3739 1163.9664 Red. masses -- 3.0194 1.7462 1.5058 Frc consts -- 2.0758 1.2708 1.2019 IR Inten -- 1.4130 4.7896 9.4436 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 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 -0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 5 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 6 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 7 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 8 1 -0.02 0.01 0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 9 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 10 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 11 1 0.01 0.03 -0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 12 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 13 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 14 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 15 6 0.00 0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 17 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 18 1 0.00 -0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 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 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 22 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 23 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6597 1191.3265 1198.8568 Red. masses -- 1.1789 1.1627 1.9782 Frc consts -- 0.9798 0.9723 1.6751 IR Inten -- 65.2408 0.0072 235.7168 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 3 6 0.00 0.00 0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 4 6 0.00 0.00 0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 5 1 0.06 0.37 -0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 6 1 0.06 -0.37 -0.22 -0.06 0.36 0.21 -0.03 0.21 0.13 7 1 -0.22 0.02 0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 8 1 -0.22 -0.02 0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 9 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.14 -0.28 -0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 11 1 -0.03 0.01 0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 12 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 -0.03 -0.01 0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 14 1 0.14 0.28 -0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 15 6 0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 -0.06 16 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 17 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.06 0.04 -0.06 18 1 -0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 0.05 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 1 0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 22 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 23 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 0.08 37 38 39 A A A Frequencies -- 1212.5751 1233.9269 1290.5954 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3207 4.8118 3.6958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 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 0.04 -0.01 0.03 0.02 0.00 0.01 5 1 0.00 0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 6 1 0.00 0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 7 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 -0.01 -0.01 8 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 -0.01 0.01 9 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 10 1 0.00 0.00 0.00 0.15 -0.22 -0.15 0.09 -0.42 -0.14 11 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.48 0.15 12 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 13 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.48 -0.15 14 1 0.00 0.00 0.00 0.15 0.22 -0.15 -0.09 -0.42 0.14 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.03 0.01 0.00 0.00 -0.01 0.01 0.01 17 6 0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.01 -0.01 18 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 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 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0123 1324.0181 1370.2917 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8577 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 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 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 5 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 7 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 8 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 9 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 10 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 11 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 12 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 13 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 14 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 17 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 -0.40 0.00 0.01 0.00 -0.01 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 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1414 1459.6407 1461.2571 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7883 5.4396 58.7471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 2 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 0.09 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 -0.04 -0.08 0.00 0.00 0.00 0.06 0.06 -0.05 5 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 6 1 0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 -0.12 -0.08 7 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 -0.18 -0.04 0.10 8 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 9 6 -0.06 0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 10 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 11 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 12 6 0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 13 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 14 1 -0.11 -0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 16 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 17 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 18 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 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 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 22 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 23 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 46 47 48 A A A Frequencies -- 1483.5660 1518.1606 1539.0067 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7031 0.8048 9.8832 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 2 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 3 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 4 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 5 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 6 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 7 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 8 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 9 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 10 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 11 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 12 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 13 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 14 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 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 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9760 1573.4695 1613.1456 Red. masses -- 2.6947 1.2345 3.8025 Frc consts -- 3.9083 1.8007 5.8300 IR Inten -- 18.6394 1.1994 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 -0.09 0.00 0.05 -0.02 -0.07 -0.12 0.22 2 6 0.02 -0.19 -0.09 0.00 -0.05 -0.02 0.07 -0.12 -0.21 3 6 -0.03 0.08 0.09 -0.01 0.02 0.02 -0.08 0.09 0.21 4 6 -0.03 -0.08 0.09 -0.01 -0.02 0.02 0.08 0.09 -0.21 5 1 -0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 6 1 -0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 7 1 0.03 0.08 0.00 0.01 0.02 0.00 0.15 0.10 -0.24 8 1 0.03 -0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 0.24 9 6 -0.02 0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.03 10 1 0.31 0.01 -0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 11 1 0.06 0.04 -0.26 0.01 0.00 -0.06 -0.03 -0.05 0.13 12 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 13 1 0.06 -0.04 -0.26 0.01 0.00 -0.06 0.03 -0.05 -0.13 14 1 0.31 -0.01 -0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 15 6 -0.06 0.00 0.03 0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 0.13 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 17 6 0.00 -0.13 0.01 -0.01 -0.05 0.01 0.01 0.00 0.00 18 1 0.23 0.00 -0.36 -0.38 0.00 0.57 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 1 0.38 0.00 0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7172 3016.5009 3032.3282 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6987 36.2166 76.5055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 10 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.15 -0.42 11 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 12 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 13 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 14 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.42 15 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 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 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4182 3058.2842 3111.4739 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7194 54.7734 40.9699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 10 1 0.11 -0.21 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 11 1 0.36 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 12 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 13 1 -0.36 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 14 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3548 3163.3325 3182.8054 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0038 2.4066 29.6862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.04 2 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 5 1 0.13 -0.16 -0.24 -0.08 0.11 0.16 -0.26 0.31 0.49 6 1 -0.13 -0.16 0.24 -0.08 -0.10 0.16 0.26 0.31 -0.49 7 1 0.09 0.62 0.03 0.09 0.66 0.03 0.04 0.31 0.02 8 1 -0.08 0.62 -0.03 0.09 -0.67 0.03 -0.04 0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6373 3240.2282 3259.6107 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2844 0.3590 8.2302 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.03 -0.05 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 -0.43 0.51 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 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.883201806.407681945.91697 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): 1.95343 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.7 (Joules/Mol) 121.38785 (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) 334.61 380.66 562.78 758.99 790.30 838.20 859.50 1008.58 1071.35 1123.98 1176.33 1177.47 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.39 1542.86 1554.19 1599.02 1674.69 1708.78 1714.05 1724.89 1744.62 1775.34 1856.88 1877.62 1904.96 1971.54 2021.68 2100.09 2102.42 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.44 4340.07 4362.84 4364.41 4400.18 4476.71 4547.04 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 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 0.133033D-72 -72.876042 -167.803288 Total V=0 0.126404D+17 16.101761 37.075675 Vib (Bot) 0.279740D-86 -86.553246 -199.296214 Vib (Bot) 1 0.313255D+01 0.495898 1.141848 Vib (Bot) 2 0.184274D+01 0.265464 0.611253 Vib (Bot) 3 0.154552D+01 0.189075 0.435360 Vib (Bot) 4 0.124213D+01 0.094166 0.216824 Vib (Bot) 5 0.120306D+01 0.080288 0.184870 Vib (Bot) 6 0.845941D+00 -0.072660 -0.167305 Vib (Bot) 7 0.732469D+00 -0.135211 -0.311334 Vib (Bot) 8 0.458606D+00 -0.338560 -0.779564 Vib (Bot) 9 0.303866D+00 -0.517318 -1.191170 Vib (Bot) 10 0.285896D+00 -0.543792 -1.252127 Vib (Bot) 11 0.260891D+00 -0.583541 -1.343652 Vib (Bot) 12 0.250630D+00 -0.600966 -1.383776 Vib (V=0) 0.265801D+03 2.424557 5.582748 Vib (V=0) 1 0.367220D+01 0.564927 1.300792 Vib (V=0) 2 0.240937D+01 0.381903 0.879364 Vib (V=0) 3 0.212439D+01 0.327234 0.753483 Vib (V=0) 4 0.183898D+01 0.264578 0.609213 Vib (V=0) 5 0.180283D+01 0.255954 0.589356 Vib (V=0) 6 0.148266D+01 0.171041 0.393836 Vib (V=0) 7 0.138685D+01 0.142031 0.327038 Vib (V=0) 8 0.117847D+01 0.071318 0.164216 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031798 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 0.645097D+06 5.809625 13.377156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000188 0.000003420 0.000001740 2 6 -0.000000151 -0.000002025 0.000001706 3 6 -0.000000528 0.000000015 -0.000002756 4 6 0.000003114 -0.000000441 -0.000004276 5 1 -0.000001638 -0.000000015 0.000000128 6 1 -0.000001403 -0.000000162 0.000000073 7 1 -0.000000397 0.000000023 -0.000000084 8 1 -0.000001210 -0.000000308 0.000000229 9 6 -0.000001909 -0.000000359 -0.000002409 10 1 0.000000520 0.000000098 -0.000000707 11 1 0.000000130 0.000000316 -0.000001970 12 6 0.000001227 -0.000000844 -0.000000453 13 1 0.000000063 -0.000000129 -0.000001506 14 1 0.000001258 -0.000000024 -0.000000882 15 6 0.000000230 -0.000000633 0.000001763 16 6 -0.000001374 -0.000004238 0.000002452 17 6 -0.000000250 0.000006608 0.000000741 18 1 0.000000117 -0.000000002 0.000002147 19 1 0.000000394 -0.000000111 -0.000000316 20 1 0.000001396 0.000000049 0.000000205 21 1 -0.000000742 -0.000000105 0.000001793 22 8 0.000001788 -0.000000996 0.000002358 23 8 -0.000000822 -0.000000136 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006608 RMS 0.000001618 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003972 RMS 0.000000574 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 --- -0.02815 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 0.12363 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 --- 0.35381 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R8 R11 D81 D83 D96 1 0.54419 0.54414 -0.15998 0.15998 -0.14213 D90 D12 D6 D17 D37 1 0.14212 -0.12527 0.12526 0.11899 -0.11898 Angle between quadratic step and forces= 85.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003828 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 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 4.34816 0.00000 0.00000 0.00017 0.00017 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34839 0.00000 0.00000 -0.00007 -0.00007 4.34832 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 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R15 4.42191 0.00000 0.00000 0.00008 0.00008 4.42199 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R18 4.42206 0.00000 0.00000 -0.00007 -0.00007 4.42199 R19 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R20 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R21 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R22 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R23 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R24 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R26 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R27 2.63214 0.00000 0.00000 -0.00001 -0.00001 2.63212 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A4 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A8 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A9 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A12 1.64397 0.00000 0.00000 -0.00004 -0.00004 1.64394 A13 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A14 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A15 1.69848 0.00000 0.00000 0.00002 0.00002 1.69849 A16 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A17 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A18 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A19 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A20 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.77316 0.00000 0.00000 -0.00005 -0.00005 1.77312 A26 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A27 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A28 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A29 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A30 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A31 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A32 1.77306 0.00000 0.00000 0.00006 0.00006 1.77312 A33 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A34 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A35 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A36 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A37 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A38 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A39 1.86835 0.00000 0.00000 0.00003 0.00003 1.86838 A40 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A41 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A42 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A43 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A44 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A45 1.86842 0.00000 0.00000 -0.00004 -0.00004 1.86838 A46 1.54608 0.00000 0.00000 -0.00003 -0.00003 1.54605 A47 1.78482 0.00000 0.00000 0.00001 0.00001 1.78483 A48 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A49 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A50 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A51 1.81539 0.00000 0.00000 0.00002 0.00002 1.81541 A52 1.81541 0.00000 0.00000 0.00000 0.00000 1.81541 A53 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A54 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.89297 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D3 2.89297 0.00000 0.00000 0.00001 0.00001 2.89298 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 2.98720 0.00000 0.00000 0.00004 0.00004 2.98724 D6 -0.58094 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D7 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D8 0.09517 0.00000 0.00000 0.00003 0.00003 0.09520 D9 2.81021 0.00000 0.00000 -0.00002 -0.00002 2.81018 D10 -1.73971 0.00000 0.00000 0.00002 0.00002 -1.73970 D11 -2.98725 0.00000 0.00000 0.00000 0.00000 -2.98724 D12 0.58101 0.00000 0.00000 -0.00005 -0.00005 0.58096 D13 -1.15235 0.00000 0.00000 0.00001 0.00001 -1.15234 D14 -0.09522 0.00000 0.00000 0.00002 0.00002 -0.09520 D15 -2.81015 0.00000 0.00000 -0.00003 -0.00003 -2.81018 D16 1.73967 0.00000 0.00000 0.00002 0.00002 1.73970 D17 -0.55058 0.00000 0.00000 0.00011 0.00011 -0.55048 D18 1.55798 0.00000 0.00000 0.00011 0.00011 1.55809 D19 -2.72553 0.00000 0.00000 0.00010 0.00010 -2.72543 D20 3.00529 0.00000 0.00000 0.00005 0.00005 3.00534 D21 -1.16934 0.00000 0.00000 0.00006 0.00006 -1.16928 D22 0.83034 0.00000 0.00000 0.00005 0.00005 0.83039 D23 1.21337 0.00000 0.00000 0.00005 0.00005 1.21342 D24 -2.96125 0.00000 0.00000 0.00006 0.00006 -2.96120 D25 -0.96158 0.00000 0.00000 0.00005 0.00005 -0.96153 D26 0.99648 0.00000 0.00000 0.00004 0.00004 0.99651 D27 -3.03990 0.00000 0.00000 0.00004 0.00004 -3.03987 D28 -1.00149 0.00000 0.00000 0.00004 0.00004 -1.00145 D29 3.11062 0.00000 0.00000 0.00003 0.00003 3.11066 D30 -0.92576 0.00000 0.00000 0.00004 0.00004 -0.92572 D31 1.11266 0.00000 0.00000 0.00004 0.00004 1.11270 D32 -1.12709 0.00000 0.00000 0.00003 0.00003 -1.12706 D33 1.11972 0.00000 0.00000 0.00003 0.00003 1.11975 D34 -3.12505 0.00000 0.00000 0.00003 0.00003 -3.12502 D35 2.72535 0.00000 0.00000 0.00008 0.00008 2.72543 D36 -1.55817 0.00000 0.00000 0.00008 0.00008 -1.55809 D37 0.55040 0.00000 0.00000 0.00008 0.00008 0.55048 D38 -0.83041 0.00000 0.00000 0.00002 0.00002 -0.83039 D39 1.16926 0.00000 0.00000 0.00002 0.00002 1.16928 D40 -3.00536 0.00000 0.00000 0.00002 0.00002 -3.00534 D41 0.96148 0.00000 0.00000 0.00004 0.00004 0.96153 D42 2.96115 0.00000 0.00000 0.00005 0.00005 2.96120 D43 -1.21347 0.00000 0.00000 0.00004 0.00004 -1.21342 D44 -0.99654 0.00000 0.00000 0.00003 0.00003 -0.99651 D45 3.03983 0.00000 0.00000 0.00003 0.00003 3.03987 D46 1.00142 0.00000 0.00000 0.00003 0.00003 1.00145 D47 -3.11069 0.00000 0.00000 0.00003 0.00003 -3.11066 D48 0.92569 0.00000 0.00000 0.00003 0.00003 0.92572 D49 -1.11273 0.00000 0.00000 0.00003 0.00003 -1.11270 D50 1.12703 0.00000 0.00000 0.00003 0.00003 1.12706 D51 -1.11978 0.00000 0.00000 0.00003 0.00003 -1.11975 D52 3.12499 0.00000 0.00000 0.00003 0.00003 3.12502 D53 -0.61977 0.00000 0.00000 -0.00002 -0.00002 -0.61980 D54 -2.64953 0.00000 0.00000 -0.00003 -0.00003 -2.64956 D55 1.57374 0.00000 0.00000 -0.00003 -0.00003 1.57371 D56 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D57 -2.09720 0.00000 0.00000 -0.00012 -0.00012 -2.09732 D58 2.16743 0.00000 0.00000 -0.00011 -0.00011 2.16732 D59 -2.16720 0.00000 0.00000 -0.00012 -0.00012 -2.16732 D60 2.01867 0.00000 0.00000 -0.00012 -0.00012 2.01855 D61 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D62 2.09744 0.00000 0.00000 -0.00012 -0.00012 2.09732 D63 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D64 -2.01843 0.00000 0.00000 -0.00012 -0.00012 -2.01855 D65 -0.34156 0.00000 0.00000 0.00007 0.00007 -0.34149 D66 0.61982 0.00000 0.00000 -0.00002 -0.00002 0.61980 D67 -1.57368 0.00000 0.00000 -0.00003 -0.00003 -1.57371 D68 2.64958 0.00000 0.00000 -0.00002 -0.00002 2.64956 D69 0.34141 0.00000 0.00000 0.00009 0.00009 0.34149 D70 -1.78324 0.00000 0.00000 -0.00001 -0.00001 -1.78325 D71 2.37605 0.00000 0.00000 -0.00001 -0.00001 2.37604 D72 0.30145 0.00000 0.00000 -0.00001 -0.00001 0.30144 D73 1.78325 0.00000 0.00000 -0.00001 -0.00001 1.78325 D74 -2.37603 0.00000 0.00000 -0.00001 -0.00001 -2.37604 D75 -0.30143 0.00000 0.00000 -0.00001 -0.00001 -0.30144 D76 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D77 -1.77287 0.00000 0.00000 0.00003 0.00003 -1.77285 D78 1.91798 0.00000 0.00000 -0.00004 -0.00004 1.91794 D79 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D80 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D81 -2.59239 0.00000 0.00000 -0.00001 -0.00001 -2.59239 D82 -1.91791 0.00000 0.00000 -0.00003 -0.00003 -1.91794 D83 2.59236 0.00000 0.00000 0.00003 0.00003 2.59239 D84 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D85 0.64760 0.00000 0.00000 -0.00003 -0.00003 0.64757 D86 -1.28034 0.00000 0.00000 -0.00007 -0.00007 -1.28041 D87 2.44537 0.00000 0.00000 -0.00005 -0.00005 2.44533 D88 -2.16065 0.00000 0.00000 0.00000 0.00000 -2.16065 D89 -0.18719 0.00000 0.00000 0.00003 0.00003 -0.18717 D90 2.47174 0.00000 0.00000 0.00000 0.00000 2.47174 D91 -0.64754 0.00000 0.00000 -0.00003 -0.00003 -0.64757 D92 1.28051 0.00000 0.00000 -0.00010 -0.00010 1.28041 D93 -2.44530 0.00000 0.00000 -0.00003 -0.00003 -2.44533 D94 2.16066 0.00000 0.00000 -0.00001 -0.00001 2.16065 D95 0.18714 0.00000 0.00000 0.00002 0.00002 0.18717 D96 -2.47170 0.00000 0.00000 -0.00004 -0.00004 -2.47174 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000186 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.699404D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3009 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3011 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,19) 2.34 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(14,20) 2.3401 -DE/DX = 0.0 ! ! R19 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5412 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.762 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1309 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5409 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7621 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.131 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0004 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.6678 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3182 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.9486 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.4794 -DE/DX = 0.0 ! ! A12 A(12,3,17) 94.1927 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0009 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.6695 -DE/DX = 0.0 ! ! A15 A(1,4,16) 97.3155 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.9488 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.4801 -DE/DX = 0.0 ! ! A18 A(9,4,16) 94.1889 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.1645 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.0583 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8257 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3236 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9629 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1841 -DE/DX = 0.0 ! ! A25 A(9,10,19) 101.5948 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.825 -DE/DX = 0.0 ! ! A27 A(3,12,13) 108.058 -DE/DX = 0.0 ! ! A28 A(3,12,14) 110.1651 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.1843 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.9627 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.324 -DE/DX = 0.0 ! ! A32 A(12,14,20) 101.589 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.5835 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8902 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8906 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.561 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.5613 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.2922 -DE/DX = 0.0 ! ! A39 A(4,16,17) 107.0487 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.5818 -DE/DX = 0.0 ! ! A41 A(4,16,22) 102.2643 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.2481 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9513 -DE/DX = 0.0 ! ! A44 A(19,16,22) 116.4617 -DE/DX = 0.0 ! ! A45 A(3,17,16) 107.0524 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.584 -DE/DX = 0.0 ! ! A47 A(3,17,23) 102.2627 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.2462 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9509 -DE/DX = 0.0 ! ! A50 A(20,17,23) 116.4614 -DE/DX = 0.0 ! ! A51 A(10,19,16) 104.014 -DE/DX = 0.0 ! ! A52 A(14,20,17) 104.0154 -DE/DX = 0.0 ! ! A53 A(15,22,16) 105.8375 -DE/DX = 0.0 ! ! A54 A(15,23,17) 105.8375 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0003 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -165.7551 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 165.7552 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.1541 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -33.2856 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 66.0231 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.4527 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 161.013 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -99.6782 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.1566 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 33.2895 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -66.0249 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.4558 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -161.0097 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 99.6759 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -31.5462 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 89.2655 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -156.1614 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.1902 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.9982 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.575 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 69.521 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -169.6674 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -55.0942 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.0938 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -174.1737 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) -57.381 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 178.2256 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -53.0419 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) 63.7509 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -64.5773 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 64.1552 -DE/DX = 0.0 ! ! D34 D(12,3,17,23) -179.0521 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 156.151 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -89.2764 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 31.5356 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.5791 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 66.9935 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.1945 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 55.089 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 169.6615 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -69.5264 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -57.0975 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) 174.1697 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) 57.3769 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.2293 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 53.0379 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) -63.7548 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 64.5742 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -64.1586 -DE/DX = 0.0 ! ! D52 D(9,4,16,22) 179.0486 -DE/DX = 0.0 ! ! D53 D(4,9,10,19) -35.5103 -DE/DX = 0.0 ! ! D54 D(11,9,10,19) -151.8072 -DE/DX = 0.0 ! ! D55 D(12,9,10,19) 90.1685 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) 0.0065 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -120.1606 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 124.1847 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -124.1714 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 115.6615 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0067 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 120.1743 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0072 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -115.6475 -DE/DX = 0.0 ! ! D65 D(9,10,19,16) -19.57 -DE/DX = 0.0 ! ! D66 D(3,12,14,20) 35.513 -DE/DX = 0.0 ! ! D67 D(9,12,14,20) -90.1653 -DE/DX = 0.0 ! ! D68 D(13,12,14,20) 151.81 -DE/DX = 0.0 ! ! D69 D(12,14,20,17) 19.5611 -DE/DX = 0.0 ! ! D70 D(18,15,22,16) -102.172 -DE/DX = 0.0 ! ! D71 D(21,15,22,16) 136.1376 -DE/DX = 0.0 ! ! D72 D(23,15,22,16) 17.2719 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) 102.173 -DE/DX = 0.0 ! ! D74 D(21,15,23,17) -136.1362 -DE/DX = 0.0 ! ! D75 D(22,15,23,17) -17.2707 -DE/DX = 0.0 ! ! D76 D(4,16,17,3) 0.0021 -DE/DX = 0.0 ! ! D77 D(4,16,17,20) -101.5782 -DE/DX = 0.0 ! ! D78 D(4,16,17,23) 109.8921 -DE/DX = 0.0 ! ! D79 D(19,16,17,3) 101.5772 -DE/DX = 0.0 ! ! D80 D(19,16,17,20) -0.0032 -DE/DX = 0.0 ! ! D81 D(19,16,17,23) -148.5328 -DE/DX = 0.0 ! ! D82 D(22,16,17,3) -109.8881 -DE/DX = 0.0 ! ! D83 D(22,16,17,20) 148.5316 -DE/DX = 0.0 ! ! D84 D(22,16,17,23) 0.0019 -DE/DX = 0.0 ! ! D85 D(4,16,19,10) 37.105 -DE/DX = 0.0 ! ! D86 D(17,16,19,10) -73.3579 -DE/DX = 0.0 ! ! D87 D(22,16,19,10) 140.1096 -DE/DX = 0.0 ! ! D88 D(4,16,22,15) -123.7964 -DE/DX = 0.0 ! ! D89 D(17,16,22,15) -10.7254 -DE/DX = 0.0 ! ! D90 D(19,16,22,15) 141.6203 -DE/DX = 0.0 ! ! D91 D(3,17,20,14) -37.1011 -DE/DX = 0.0 ! ! D92 D(16,17,20,14) 73.3678 -DE/DX = 0.0 ! ! D93 D(23,17,20,14) -140.1051 -DE/DX = 0.0 ! ! D94 D(3,17,23,15) 123.7968 -DE/DX = 0.0 ! ! D95 D(16,17,23,15) 10.7225 -DE/DX = 0.0 ! ! D96 D(20,17,23,15) -141.6182 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C9H12O2|MPG15|22-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||b3lyp_ts_recalc||0,1|C,-0.8147247576,-0.7086969043,1.464783 1958|C,-0.8123837641,0.7027300016,1.4687838659|C,-1.1005347739,1.36722 10854,0.2908673037|C,-1.1050704769,-1.365544467,0.2831313862|H,-0.3722 930921,-1.251414063,2.2963180458|H,-0.3681584104,1.2392554447,2.303374 6034|H,-0.9599088175,2.4460687012,0.2453252136|H,-0.9679859394,-2.4445 710693,0.2314572105|C,-2.0840177355,-0.7735464539,-0.7094883972|H,-1.8 847310015,-1.1639203183,-1.7165650694|H,-3.0896454838,-1.1337076758,-0 .4522098406|C,-2.0815020262,0.7841073699,-0.7050202865|H,-3.0859288338 ,1.1460359202,-0.44554462|H,-1.8810642596,1.1796035821,-1.7098661048|C 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003|||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 9 minutes 44.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:57:36 2018.