Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6260. 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 23-Jan-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_631G_Initial prod uct_frozen_TS.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.07042 -0.08803 0. C -0.07169 2.62141 0.00116 C -0.4617 0.49546 1.33374 H -1.45292 0.10505 1.64038 H 0.25713 0.12362 2.09362 C -0.46234 2.03642 1.33446 H -1.45393 2.42568 1.64141 H 0.25611 2.40825 2.09468 H -0.23101 3.69537 -0.09107 H -0.22981 -1.1618 -0.09365 C -1.79368 1.96791 -1.09608 H -1.53378 2.68446 -1.85202 C -1.79356 0.56698 -1.09719 H -1.53302 -0.1487 -1.85364 O -2.86291 2.43159 -0.29829 O -2.86247 0.10166 -0.29992 C -3.52671 1.266 0.25872 H -4.56867 1.26616 -0.08818 H -3.38355 1.26523 1.34689 C 0.85794 1.97059 -0.80269 H 1.45228 2.51636 -1.52854 C 0.85855 0.56431 -0.80334 H 1.4534 0.01976 -1.52973 Add virtual bond connecting atoms C11 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H4 Dist= 4.29D+00. Add virtual bond connecting atoms H19 and H7 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5075 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.1452 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5075 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.1439 calculate D2E/DX2 analytically ! ! R8 R(2,20) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.1086 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.1101 calculate D2E/DX2 analytically ! ! R11 R(3,6) 1.541 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.2715 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(7,19) 2.2709 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0735 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.4009 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.4123 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.4123 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4522 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0982 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.0975 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0853 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4063 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0854 calculate D2E/DX2 analytically ! ! A1 A(3,1,10) 114.8054 calculate D2E/DX2 analytically ! ! A2 A(3,1,13) 97.2293 calculate D2E/DX2 analytically ! ! A3 A(3,1,22) 120.1938 calculate D2E/DX2 analytically ! ! A4 A(10,1,13) 98.0156 calculate D2E/DX2 analytically ! ! A5 A(10,1,22) 120.6874 calculate D2E/DX2 analytically ! ! A6 A(13,1,22) 95.618 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 114.7999 calculate D2E/DX2 analytically ! ! A8 A(6,2,11) 97.252 calculate D2E/DX2 analytically ! ! A9 A(6,2,20) 120.1896 calculate D2E/DX2 analytically ! ! A10 A(9,2,11) 98.0292 calculate D2E/DX2 analytically ! ! A11 A(9,2,20) 120.6692 calculate D2E/DX2 analytically ! ! A12 A(11,2,20) 95.6492 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 109.9073 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.9326 calculate D2E/DX2 analytically ! ! A15 A(1,3,6) 112.8047 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 105.7632 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 110.5892 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 109.5667 calculate D2E/DX2 analytically ! ! A19 A(3,4,19) 122.9807 calculate D2E/DX2 analytically ! ! A20 A(2,6,3) 112.8013 calculate D2E/DX2 analytically ! ! A21 A(2,6,7) 109.9022 calculate D2E/DX2 analytically ! ! A22 A(2,6,8) 107.9385 calculate D2E/DX2 analytically ! ! A23 A(3,6,7) 110.5869 calculate D2E/DX2 analytically ! ! A24 A(3,6,8) 109.5723 calculate D2E/DX2 analytically ! ! A25 A(7,6,8) 105.763 calculate D2E/DX2 analytically ! ! A26 A(6,7,19) 123.0044 calculate D2E/DX2 analytically ! ! A27 A(2,11,12) 87.8499 calculate D2E/DX2 analytically ! ! A28 A(2,11,13) 107.7679 calculate D2E/DX2 analytically ! ! A29 A(2,11,15) 102.645 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 131.8285 calculate D2E/DX2 analytically ! ! A31 A(12,11,15) 111.2174 calculate D2E/DX2 analytically ! ! A32 A(13,11,15) 109.1965 calculate D2E/DX2 analytically ! ! A33 A(1,13,11) 107.7575 calculate D2E/DX2 analytically ! ! A34 A(1,13,14) 87.816 calculate D2E/DX2 analytically ! ! A35 A(1,13,16) 102.627 calculate D2E/DX2 analytically ! ! A36 A(11,13,14) 131.8579 calculate D2E/DX2 analytically ! ! A37 A(11,13,16) 109.2056 calculate D2E/DX2 analytically ! ! A38 A(14,13,16) 111.213 calculate D2E/DX2 analytically ! ! A39 A(11,15,17) 107.4074 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 107.4074 calculate D2E/DX2 analytically ! ! A41 A(15,17,16) 106.6701 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 108.2021 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 108.7346 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 108.2145 calculate D2E/DX2 analytically ! ! A45 A(16,17,19) 108.7334 calculate D2E/DX2 analytically ! ! A46 A(18,17,19) 115.9089 calculate D2E/DX2 analytically ! ! A47 A(4,19,7) 61.4464 calculate D2E/DX2 analytically ! ! A48 A(4,19,17) 103.8469 calculate D2E/DX2 analytically ! ! A49 A(7,19,17) 103.8312 calculate D2E/DX2 analytically ! ! A50 A(2,20,21) 121.1513 calculate D2E/DX2 analytically ! ! A51 A(2,20,22) 117.9399 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 120.1533 calculate D2E/DX2 analytically ! ! A53 A(1,22,20) 117.9392 calculate D2E/DX2 analytically ! ! A54 A(1,22,23) 121.1565 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 120.1499 calculate D2E/DX2 analytically ! ! D1 D(10,1,3,4) -45.6215 calculate D2E/DX2 analytically ! ! D2 D(10,1,3,5) 69.2684 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,6) -169.5386 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,4) 56.7046 calculate D2E/DX2 analytically ! ! D5 D(13,1,3,5) 171.5945 calculate D2E/DX2 analytically ! ! D6 D(13,1,3,6) -67.2126 calculate D2E/DX2 analytically ! ! D7 D(22,1,3,4) 157.5394 calculate D2E/DX2 analytically ! ! D8 D(22,1,3,5) -87.5707 calculate D2E/DX2 analytically ! ! D9 D(22,1,3,6) 33.6222 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,11) 63.1872 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,14) -163.2647 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -52.009 calculate D2E/DX2 analytically ! ! D13 D(10,1,13,11) 179.6064 calculate D2E/DX2 analytically ! ! D14 D(10,1,13,14) -46.8455 calculate D2E/DX2 analytically ! ! D15 D(10,1,13,16) 64.4102 calculate D2E/DX2 analytically ! ! D16 D(22,1,13,11) -58.2713 calculate D2E/DX2 analytically ! ! D17 D(22,1,13,14) 75.2768 calculate D2E/DX2 analytically ! ! D18 D(22,1,13,16) -173.4675 calculate D2E/DX2 analytically ! ! D19 D(3,1,22,20) -35.2952 calculate D2E/DX2 analytically ! ! D20 D(3,1,22,23) 154.6413 calculate D2E/DX2 analytically ! ! D21 D(10,1,22,20) 169.2344 calculate D2E/DX2 analytically ! ! D22 D(10,1,22,23) -0.8291 calculate D2E/DX2 analytically ! ! D23 D(13,1,22,20) 66.4485 calculate D2E/DX2 analytically ! ! D24 D(13,1,22,23) -103.615 calculate D2E/DX2 analytically ! ! D25 D(9,2,6,3) 169.6009 calculate D2E/DX2 analytically ! ! D26 D(9,2,6,7) 45.693 calculate D2E/DX2 analytically ! ! D27 D(9,2,6,8) -69.1971 calculate D2E/DX2 analytically ! ! D28 D(11,2,6,3) 67.2495 calculate D2E/DX2 analytically ! ! D29 D(11,2,6,7) -56.6584 calculate D2E/DX2 analytically ! ! D30 D(11,2,6,8) -171.5485 calculate D2E/DX2 analytically ! ! D31 D(20,2,6,3) -33.6352 calculate D2E/DX2 analytically ! ! D32 D(20,2,6,7) -157.5431 calculate D2E/DX2 analytically ! ! D33 D(20,2,6,8) 87.5667 calculate D2E/DX2 analytically ! ! D34 D(6,2,11,12) 163.2619 calculate D2E/DX2 analytically ! ! D35 D(6,2,11,13) -63.2053 calculate D2E/DX2 analytically ! ! D36 D(6,2,11,15) 51.9931 calculate D2E/DX2 analytically ! ! D37 D(9,2,11,12) 46.8405 calculate D2E/DX2 analytically ! ! D38 D(9,2,11,13) -179.6266 calculate D2E/DX2 analytically ! ! D39 D(9,2,11,15) -64.4282 calculate D2E/DX2 analytically ! ! D40 D(20,2,11,12) -75.273 calculate D2E/DX2 analytically ! ! D41 D(20,2,11,13) 58.2599 calculate D2E/DX2 analytically ! ! D42 D(20,2,11,15) 173.4583 calculate D2E/DX2 analytically ! ! D43 D(6,2,20,21) -154.6347 calculate D2E/DX2 analytically ! ! D44 D(6,2,20,22) 35.3082 calculate D2E/DX2 analytically ! ! D45 D(9,2,20,21) 0.7591 calculate D2E/DX2 analytically ! ! D46 D(9,2,20,22) -169.298 calculate D2E/DX2 analytically ! ! D47 D(11,2,20,21) 103.5766 calculate D2E/DX2 analytically ! ! D48 D(11,2,20,22) -66.4805 calculate D2E/DX2 analytically ! ! D49 D(1,3,4,19) -98.6514 calculate D2E/DX2 analytically ! ! D50 D(5,3,4,19) 145.086 calculate D2E/DX2 analytically ! ! D51 D(6,3,4,19) 26.5457 calculate D2E/DX2 analytically ! ! D52 D(1,3,6,2) 0.0069 calculate D2E/DX2 analytically ! ! D53 D(1,3,6,7) 123.5364 calculate D2E/DX2 analytically ! ! D54 D(1,3,6,8) -120.262 calculate D2E/DX2 analytically ! ! D55 D(4,3,6,2) -123.5335 calculate D2E/DX2 analytically ! ! D56 D(4,3,6,7) -0.004 calculate D2E/DX2 analytically ! ! D57 D(4,3,6,8) 116.1976 calculate D2E/DX2 analytically ! ! D58 D(5,3,6,2) 120.2665 calculate D2E/DX2 analytically ! ! D59 D(5,3,6,7) -116.2039 calculate D2E/DX2 analytically ! ! D60 D(5,3,6,8) -0.0023 calculate D2E/DX2 analytically ! ! D61 D(3,4,19,7) -29.1243 calculate D2E/DX2 analytically ! ! D62 D(3,4,19,17) 69.2813 calculate D2E/DX2 analytically ! ! D63 D(2,6,7,19) 98.6333 calculate D2E/DX2 analytically ! ! D64 D(3,6,7,19) -26.5543 calculate D2E/DX2 analytically ! ! D65 D(8,6,7,19) -145.0999 calculate D2E/DX2 analytically ! ! D66 D(6,7,19,4) 29.13 calculate D2E/DX2 analytically ! ! D67 D(6,7,19,17) -69.3017 calculate D2E/DX2 analytically ! ! D68 D(2,11,13,1) 0.0074 calculate D2E/DX2 analytically ! ! D69 D(2,11,13,14) -103.4775 calculate D2E/DX2 analytically ! ! D70 D(2,11,13,16) 110.7778 calculate D2E/DX2 analytically ! ! D71 D(12,11,13,1) 103.5359 calculate D2E/DX2 analytically ! ! D72 D(12,11,13,14) 0.051 calculate D2E/DX2 analytically ! ! D73 D(12,11,13,16) -145.6937 calculate D2E/DX2 analytically ! ! D74 D(15,11,13,1) -110.7847 calculate D2E/DX2 analytically ! ! D75 D(15,11,13,14) 145.7304 calculate D2E/DX2 analytically ! ! D76 D(15,11,13,16) -0.0143 calculate D2E/DX2 analytically ! ! D77 D(2,11,15,17) -112.0773 calculate D2E/DX2 analytically ! ! D78 D(12,11,15,17) 155.2945 calculate D2E/DX2 analytically ! ! D79 D(13,11,15,17) 2.0818 calculate D2E/DX2 analytically ! ! D80 D(1,13,16,17) 112.0831 calculate D2E/DX2 analytically ! ! D81 D(11,13,16,17) -2.0593 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,17) -155.3344 calculate D2E/DX2 analytically ! ! D83 D(11,15,17,16) -3.28 calculate D2E/DX2 analytically ! ! D84 D(11,15,17,18) -119.5078 calculate D2E/DX2 analytically ! ! D85 D(11,15,17,19) 113.8216 calculate D2E/DX2 analytically ! ! D86 D(13,16,17,15) 3.2714 calculate D2E/DX2 analytically ! ! D87 D(13,16,17,18) 119.4909 calculate D2E/DX2 analytically ! ! D88 D(13,16,17,19) -113.831 calculate D2E/DX2 analytically ! ! D89 D(15,17,19,4) -89.6341 calculate D2E/DX2 analytically ! ! D90 D(15,17,19,7) -26.1408 calculate D2E/DX2 analytically ! ! D91 D(16,17,19,4) 26.143 calculate D2E/DX2 analytically ! ! D92 D(16,17,19,7) 89.6364 calculate D2E/DX2 analytically ! ! D93 D(18,17,19,4) 148.2621 calculate D2E/DX2 analytically ! ! D94 D(18,17,19,7) -148.2445 calculate D2E/DX2 analytically ! ! D95 D(2,20,22,1) -0.0064 calculate D2E/DX2 analytically ! ! D96 D(2,20,22,23) 170.1611 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,1) -170.1666 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) 0.0009 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 -0.070423 -0.088028 0.000000 2 6 0 -0.071691 2.621410 0.001160 3 6 0 -0.461697 0.495462 1.333739 4 1 0 -1.452918 0.105055 1.640383 5 1 0 0.257128 0.123617 2.093622 6 6 0 -0.462337 2.036421 1.334458 7 1 0 -1.453930 2.425681 1.641405 8 1 0 0.256110 2.408249 2.094676 9 1 0 -0.231011 3.695371 -0.091067 10 1 0 -0.229806 -1.161799 -0.093652 11 6 0 -1.793676 1.967910 -1.096079 12 1 0 -1.533785 2.684461 -1.852022 13 6 0 -1.793564 0.566978 -1.097187 14 1 0 -1.533021 -0.148699 -1.853636 15 8 0 -2.862915 2.431587 -0.298294 16 8 0 -2.862468 0.101658 -0.299915 17 6 0 -3.526709 1.265999 0.258721 18 1 0 -4.568675 1.266156 -0.088181 19 1 0 -3.383550 1.265230 1.346888 20 6 0 0.857944 1.970587 -0.802694 21 1 0 1.452278 2.516361 -1.528543 22 6 0 0.858549 0.564309 -0.803344 23 1 0 1.453398 0.019760 -1.529731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709439 0.000000 3 C 1.507453 2.539198 0.000000 4 H 2.153934 3.305584 1.108588 0.000000 5 H 2.129633 3.274979 1.110135 1.769188 0.000000 6 C 2.539224 1.507481 1.540959 2.192035 2.180087 7 H 3.305607 2.153903 2.192015 2.320626 2.903742 8 H 3.275010 2.129718 2.180144 2.903767 2.284632 9 H 3.787900 1.089624 3.510371 4.169094 4.215278 10 H 1.089568 3.787699 2.199485 2.471396 2.583325 11 C 2.897908 2.143882 3.137879 3.327848 4.216800 12 H 3.641169 2.361351 4.011254 4.342438 5.033229 13 C 2.145243 2.896878 2.772794 2.797088 3.818792 14 H 2.361957 3.639953 3.423746 3.504137 4.342768 15 O 3.772990 2.813652 3.489693 3.340556 4.558800 16 O 2.814506 3.772033 2.930462 2.398249 3.932096 17 C 3.721053 3.720299 3.338217 2.749071 4.357674 18 H 4.698496 4.697612 4.413966 3.747537 5.417936 19 H 3.823902 3.823430 3.021579 2.271450 3.887857 20 C 2.396681 1.390674 2.912352 3.845636 3.487252 21 H 3.381997 2.161830 3.992492 4.929163 4.502631 22 C 1.390645 2.396714 2.512949 3.394937 2.991376 23 H 2.161880 3.382027 3.477548 4.301578 3.817137 6 7 8 9 10 6 C 0.000000 7 H 1.108601 0.000000 8 H 1.110114 1.769179 0.000000 9 H 2.199488 2.471660 2.582914 0.000000 10 H 3.510296 4.168803 4.215464 4.857171 0.000000 11 C 2.772123 2.796212 3.817910 2.536946 3.639454 12 H 3.423684 3.503909 4.342401 2.412493 4.425601 13 C 3.137567 3.327163 4.216566 3.638776 2.537931 14 H 4.010618 4.341543 5.032707 4.424789 2.412941 15 O 2.929985 2.397437 3.931306 2.926946 4.459548 16 O 3.489285 3.339728 4.558504 4.459031 2.927418 17 C 3.337834 2.748289 4.357199 4.109237 4.109494 18 H 4.413527 3.746679 5.417360 4.971561 4.972000 19 H 3.021320 2.270863 3.887519 4.232234 4.232225 20 C 2.512945 3.394921 2.991405 2.160351 3.390838 21 H 3.477480 4.301493 3.817096 2.507960 4.291524 22 C 2.912396 3.845655 3.487344 3.390874 2.160469 23 H 3.992561 4.929210 4.502744 4.291515 2.508302 11 12 13 14 15 11 C 0.000000 12 H 1.073517 0.000000 13 C 1.400932 2.262962 0.000000 14 H 2.263154 2.833161 1.073448 0.000000 15 O 1.412349 2.060243 2.293144 3.293263 0.000000 16 O 2.293271 3.293221 1.412346 2.060135 2.329930 17 C 2.309018 3.230947 2.308876 3.230823 1.452406 18 H 3.034623 3.785932 3.034499 3.786006 2.076534 19 H 2.998257 3.958393 2.998185 3.958157 2.082804 20 C 2.667803 2.707595 3.014521 3.363416 3.783085 21 H 3.320247 3.008233 3.810729 4.015002 4.487938 22 C 3.014977 3.364228 2.668343 2.707601 4.194174 23 H 3.811408 4.015939 3.321040 3.008653 5.095479 16 17 18 19 20 16 O 0.000000 17 C 1.452233 0.000000 18 H 2.076543 1.098196 0.000000 19 H 2.082639 1.097544 1.861168 0.000000 20 C 4.193703 4.565986 5.518600 4.807130 0.000000 21 H 5.094836 5.435810 6.315816 5.763564 1.085338 22 C 3.783313 4.566272 5.518950 4.807306 1.406278 23 H 4.488413 5.436280 6.316402 5.763870 2.165381 21 22 23 21 H 0.000000 22 C 2.165395 0.000000 23 H 2.496602 1.085365 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 1.094851 -1.354756 0.100401 2 6 0 1.093583 1.354682 0.101561 3 6 0 0.703577 -0.771266 1.434140 4 1 0 -0.287644 -1.161673 1.740784 5 1 0 1.422402 -1.143111 2.194023 6 6 0 0.702937 0.769693 1.434859 7 1 0 -0.288656 1.158953 1.741806 8 1 0 1.421384 1.141521 2.195077 9 1 0 0.934263 2.428643 0.009334 10 1 0 0.935468 -2.428527 0.006749 11 6 0 -0.628402 0.701182 -0.995678 12 1 0 -0.368511 1.417733 -1.751621 13 6 0 -0.628290 -0.699750 -0.996786 14 1 0 -0.367747 -1.415427 -1.753235 15 8 0 -1.697641 1.164859 -0.197893 16 8 0 -1.697194 -1.165070 -0.199514 17 6 0 -2.361435 -0.000729 0.359122 18 1 0 -3.403401 -0.000572 0.012220 19 1 0 -2.218276 -0.001498 1.447289 20 6 0 2.023218 0.703859 -0.702293 21 1 0 2.617552 1.249633 -1.428142 22 6 0 2.023823 -0.702419 -0.702943 23 1 0 2.618672 -1.246968 -1.429330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000524 1.0977088 1.0231412 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.068968923254 -2.560117434281 0.189730485650 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 2.068968923254 -2.560117434281 0.189730485650 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 2.068968923254 -2.560117434281 0.189730485650 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.068968923254 -2.560117434281 0.189730485650 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.066572088841 2.559978359443 0.191922567964 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.066572088841 2.559978359443 0.191922567964 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.066572088841 2.559978359443 0.191922567964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.066572088841 2.559978359443 0.191922567964 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.329568077840 -1.457481228557 2.710131928398 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 1.329568077840 -1.457481228557 2.710131928398 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 1.329568077840 -1.457481228557 2.710131928398 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.329568077840 -1.457481228557 2.710131928398 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.543568053983 -2.195243780986 3.289605108691 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.543568053983 -2.195243780986 3.289605108691 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 2.687950556121 -2.160166266895 4.146102691434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 2.687950556121 -2.160166266895 4.146102691434 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 1.328358276795 1.454509263292 2.711490641488 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 C6 Shell 18 SP 3 bf 51 - 54 1.328358276795 1.454509263292 2.711490641488 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 C6 Shell 19 SP 1 bf 55 - 58 1.328358276795 1.454509263292 2.711490641488 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 1.328358276795 1.454509263292 2.711490641488 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.545481023553 2.190103815620 3.291536408799 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 -0.545481023553 2.190103815620 3.291536408799 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.686026256984 2.157162527284 4.148094462778 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 2.686026256984 2.157162527284 4.148094462778 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 1.765500659076 4.589470487935 0.017638795906 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 1.765500659076 4.589470487935 0.017638795906 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 1.767778965244 -4.589250592639 0.012753853853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 1.767778965244 -4.589250592639 0.012753853853 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -1.187507806504 1.325041911073 -1.881558644358 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 C11 Shell 30 SP 3 bf 74 - 77 -1.187507806504 1.325041911073 -1.881558644358 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 C11 Shell 31 SP 1 bf 78 - 81 -1.187507806504 1.325041911073 -1.881558644358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -1.187507806504 1.325041911073 -1.881558644358 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -0.696385167092 2.679127124787 -3.310083886430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -0.696385167092 2.679127124787 -3.310083886430 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -1.187295815053 -1.322335899695 -1.883652460913 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 36 SP 3 bf 91 - 94 -1.187295815053 -1.322335899695 -1.883652460913 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 37 SP 1 bf 95 - 98 -1.187295815053 -1.322335899695 -1.883652460913 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -1.187295815053 -1.322335899695 -1.883652460913 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.694940724436 -2.674769365673 -3.313133904408 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 -0.694940724436 -2.674769365673 -3.313133904408 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -3.208076800339 2.201264194070 -0.373963481433 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 O15 Shell 42 SP 3 bf 108 - 111 -3.208076800339 2.201264194070 -0.373963481433 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 O15 Shell 43 SP 1 bf 112 - 115 -3.208076800339 2.201264194070 -0.373963481433 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -3.208076800339 2.201264194070 -0.373963481433 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.207231523762 -2.201663524889 -0.377026727495 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 O16 Shell 46 SP 3 bf 123 - 126 -3.207231523762 -2.201663524889 -0.377026727495 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 O16 Shell 47 SP 1 bf 127 - 130 -3.207231523762 -2.201663524889 -0.377026727495 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.207231523762 -2.201663524889 -0.377026727495 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.462465384342 -0.001378071814 0.678642320476 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 -4.462465384342 -0.001378071814 0.678642320476 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 -4.462465384342 -0.001378071814 0.678642320476 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.462465384342 -0.001378071814 0.678642320476 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.431495764159 -0.001081639271 0.023092545526 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 -6.431495764159 -0.001081639271 0.023092545526 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -4.191934080696 -0.002831236249 2.734979937320 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 -4.191934080696 -0.002831236249 2.734979937320 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 3.823327801325 1.330101355488 -1.327141342861 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 C20 Shell 58 SP 3 bf 157 - 160 3.823327801325 1.330101355488 -1.327141342861 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 C20 Shell 59 SP 1 bf 161 - 164 3.823327801325 1.330101355488 -1.327141342861 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 3.823327801325 1.330101355488 -1.327141342861 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 4.946456159503 2.361464891080 -2.698797166690 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 4.946456159503 2.361464891080 -2.698797166690 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 3.824471429065 -1.327378931067 -1.328369664847 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 C22 Shell 64 SP 3 bf 174 - 177 3.824471429065 -1.327378931067 -1.328369664847 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 C22 Shell 65 SP 1 bf 178 - 181 3.824471429065 -1.327378931067 -1.328369664847 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 3.824471429065 -1.327378931067 -1.328369664847 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.948573262471 -2.356427261734 -2.701042161336 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.948573262471 -2.356427261734 -2.701042161336 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4834248287 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= 8.06D-04 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) = -500.481878031 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0094 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= 1.27D-01 1.83D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 9.71D-03 2.99D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 6.96D-05 1.68D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-07 7.13D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-10 2.45D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.92D-13 5.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.36D-15 Solved reduced A of dimension 386 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 -- -19.17045 -19.17042 -10.29326 -10.24125 -10.24073 Alpha occ. eigenvalues -- -10.18819 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08810 -0.99940 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73229 -0.64130 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58711 -0.52754 -0.51146 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44294 -0.43500 -0.40647 -0.39954 Alpha occ. eigenvalues -- -0.38838 -0.38589 -0.37217 -0.35578 -0.34715 Alpha occ. eigenvalues -- -0.32447 -0.31751 -0.31366 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12598 0.13279 0.14450 0.14638 Alpha virt. eigenvalues -- 0.16448 0.16841 0.17585 0.19158 0.19230 Alpha virt. eigenvalues -- 0.20308 0.22878 0.23537 0.24293 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31385 0.32786 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47156 0.47592 0.49324 0.51331 0.52267 Alpha virt. eigenvalues -- 0.54235 0.54441 0.55282 0.56183 0.57468 Alpha virt. eigenvalues -- 0.60549 0.61898 0.63675 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68826 0.70862 0.72262 0.74504 0.77134 Alpha virt. eigenvalues -- 0.77856 0.80105 0.80765 0.81615 0.83403 Alpha virt. eigenvalues -- 0.85085 0.85166 0.85699 0.88175 0.88271 Alpha virt. eigenvalues -- 0.88864 0.89387 0.89602 0.91400 0.92471 Alpha virt. eigenvalues -- 0.94191 0.95261 1.00792 1.01480 1.02675 Alpha virt. eigenvalues -- 1.03802 1.09769 1.09868 1.12963 1.18738 Alpha virt. eigenvalues -- 1.18863 1.22329 1.23676 1.28177 1.29232 Alpha virt. eigenvalues -- 1.37840 1.37961 1.42825 1.44451 1.45100 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51871 1.53103 1.62214 Alpha virt. eigenvalues -- 1.64712 1.66554 1.71391 1.73665 1.77191 Alpha virt. eigenvalues -- 1.77556 1.79562 1.85592 1.86280 1.89938 Alpha virt. eigenvalues -- 1.91563 1.93151 1.96921 1.98781 1.99389 Alpha virt. eigenvalues -- 2.00540 2.02751 2.03236 2.05747 2.10420 Alpha virt. eigenvalues -- 2.12867 2.15874 2.16380 2.21802 2.24015 Alpha virt. eigenvalues -- 2.25826 2.27017 2.30435 2.31429 2.32076 Alpha virt. eigenvalues -- 2.38546 2.40981 2.41151 2.44512 2.45763 Alpha virt. eigenvalues -- 2.48407 2.52542 2.54762 2.59557 2.62923 Alpha virt. eigenvalues -- 2.67330 2.69125 2.69856 2.70412 2.73711 Alpha virt. eigenvalues -- 2.75654 2.83402 2.84914 2.85997 2.94540 Alpha virt. eigenvalues -- 3.11848 3.14237 4.01458 4.14537 4.14958 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37381 4.41231 4.46801 Alpha virt. eigenvalues -- 4.51205 4.67789 4.94104 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17045 -19.17042 -10.29326 -10.24125 -10.24073 1 1 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 2 2S -0.00015 0.00003 0.00018 -0.00045 -0.00109 3 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 4 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 5 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 6 3S 0.00134 -0.00043 -0.00117 0.00179 0.00517 7 3PX 0.00023 0.00011 0.00025 -0.00100 -0.00112 8 3PY 0.00061 -0.00021 -0.00082 0.00042 0.00184 9 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 10 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 11 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 12 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 13 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 14 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 15 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 16 2 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 17 2S 0.00004 -0.00015 0.00018 -0.00048 0.00108 18 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 19 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 20 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 21 3S -0.00058 0.00128 -0.00118 0.00196 -0.00511 22 3PX 0.00008 0.00025 0.00025 -0.00104 0.00109 23 3PY 0.00028 -0.00059 0.00082 -0.00048 0.00183 24 3PZ -0.00015 -0.00032 -0.00040 -0.00010 0.00005 25 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 27 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 28 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 29 4XZ 0.00001 -0.00001 0.00004 0.00010 -0.00014 30 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 31 3 C 1S 0.00001 -0.00002 -0.00004 -0.00010 -0.00015 32 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 33 2PX -0.00004 0.00003 0.00009 0.00013 0.00014 34 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 35 2PZ -0.00006 0.00000 0.00002 0.00020 0.00029 36 3S -0.00025 0.00071 0.00077 -0.00016 0.00023 37 3PX -0.00003 -0.00012 -0.00010 -0.00059 -0.00160 38 3PY -0.00036 0.00015 0.00001 0.00019 0.00098 39 3PZ 0.00052 -0.00030 -0.00057 -0.00026 -0.00040 40 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 41 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 42 4ZZ 0.00000 -0.00002 -0.00001 -0.00010 -0.00017 43 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 44 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 45 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 46 4 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 47 2S -0.00047 -0.00004 0.00006 -0.00039 -0.00043 48 5 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 49 2S -0.00017 0.00009 0.00017 0.00050 0.00088 50 6 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 51 2S -0.00009 0.00002 -0.00010 -0.00016 0.00035 52 2PX 0.00003 -0.00004 0.00009 0.00014 -0.00014 53 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 54 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 55 3S 0.00073 -0.00017 0.00078 -0.00015 -0.00024 56 3PX -0.00011 -0.00005 -0.00010 -0.00064 0.00158 57 3PY -0.00019 0.00034 -0.00001 -0.00022 0.00097 58 3PZ -0.00036 0.00048 -0.00057 -0.00027 0.00039 59 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 60 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 61 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 62 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 63 4XZ -0.00001 0.00003 -0.00003 0.00001 0.00000 64 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 65 7 H 1S -0.00006 0.00010 -0.00008 -0.00004 0.00016 66 2S 0.00001 -0.00048 0.00006 -0.00041 0.00042 67 8 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 68 2S 0.00010 -0.00016 0.00018 0.00053 -0.00086 69 9 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 70 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 71 10 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 72 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00002 73 11 C 1S 0.00000 0.00001 -0.00014 0.71318 -0.69119 74 2S 0.00006 0.00026 -0.00042 0.03527 -0.03537 75 2PX 0.00005 -0.00025 -0.00001 -0.00033 0.00026 76 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 77 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00071 78 3S 0.00027 -0.00214 0.00097 -0.00831 0.02188 79 3PX -0.00043 0.00096 -0.00065 -0.00010 -0.00052 80 3PY 0.00003 -0.00071 -0.00051 -0.00057 -0.00573 81 3PZ 0.00041 -0.00081 0.00075 -0.00120 0.00432 82 4XX -0.00004 0.00014 0.00006 -0.00645 0.00596 83 4YY -0.00010 0.00009 -0.00004 -0.00647 0.00561 84 4ZZ -0.00003 0.00007 -0.00005 -0.00640 0.00586 85 4XY -0.00001 -0.00009 0.00004 -0.00008 -0.00006 86 4XZ 0.00003 -0.00009 -0.00016 -0.00016 0.00012 87 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 88 12 H 1S 0.00004 0.00012 0.00006 -0.00023 0.00016 89 2S 0.00009 0.00008 0.00033 0.00146 -0.00015 90 13 C 1S 0.00001 0.00000 -0.00014 0.69080 0.71355 91 2S 0.00025 0.00009 -0.00042 0.03412 0.03647 92 2PX -0.00025 0.00003 -0.00001 -0.00033 -0.00027 93 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 94 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00073 95 3S -0.00216 0.00004 0.00098 -0.00759 -0.02213 96 3PX 0.00100 -0.00032 -0.00065 -0.00012 0.00052 97 3PY 0.00071 0.00005 0.00051 0.00075 -0.00570 98 3PZ -0.00085 0.00032 0.00076 -0.00105 -0.00436 99 4XX 0.00014 -0.00002 0.00006 -0.00626 -0.00617 100 4YY 0.00010 -0.00009 -0.00004 -0.00629 -0.00582 101 4ZZ 0.00007 -0.00002 -0.00005 -0.00621 -0.00606 102 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00005 103 4XZ -0.00009 0.00002 -0.00016 -0.00016 -0.00012 104 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00002 105 14 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 106 2S 0.00007 0.00009 0.00033 0.00145 0.00020 107 15 O 1S -0.05390 0.99125 -0.00008 -0.00005 0.00016 108 2S -0.00133 0.02568 -0.00007 -0.00003 0.00050 109 2PX -0.00001 0.00020 0.00008 -0.00008 0.00004 110 2PY 0.00006 -0.00086 0.00000 -0.00003 -0.00003 111 2PZ 0.00003 -0.00014 -0.00006 0.00006 -0.00002 112 3S -0.00088 0.01303 0.00167 0.00077 -0.00465 113 3PX -0.00012 0.00039 -0.00058 0.00052 -0.00092 114 3PY -0.00007 -0.00037 0.00011 0.00052 0.00057 115 3PZ 0.00002 -0.00014 0.00044 -0.00018 0.00017 116 4XX 0.00047 -0.00820 -0.00017 -0.00020 0.00037 117 4YY 0.00042 -0.00828 -0.00050 -0.00007 0.00044 118 4ZZ 0.00048 -0.00820 -0.00007 -0.00016 0.00042 119 4XY 0.00001 -0.00001 -0.00018 0.00007 -0.00013 120 4XZ 0.00002 0.00005 0.00018 0.00029 -0.00034 121 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 122 16 O 1S 0.99125 0.05392 -0.00008 -0.00005 -0.00016 123 2S 0.02567 0.00146 -0.00007 -0.00001 -0.00050 124 2PX 0.00020 0.00001 0.00008 -0.00008 -0.00004 125 2PY 0.00086 0.00004 0.00000 0.00003 -0.00003 126 2PZ -0.00014 0.00001 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0.00010 -0.00870 0.00008 0.00000 147 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 148 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 149 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 150 4XZ -0.00008 -0.00009 0.00003 -0.00022 0.00000 151 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 152 18 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 153 2S 0.00007 0.00008 0.00246 0.00002 0.00000 154 19 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 155 2S 0.00015 0.00017 0.00274 0.00000 0.00000 156 20 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 157 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 158 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 159 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 160 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 161 3S 0.00052 -0.00133 0.00029 0.00045 0.00134 162 3PX -0.00026 0.00053 -0.00030 -0.00003 -0.00070 163 3PY -0.00024 0.00003 -0.00026 0.00012 -0.00044 164 3PZ 0.00020 -0.00032 0.00022 -0.00008 0.00075 165 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 166 4YY 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0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00336 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00180 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00184 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02465 0.04426 0.04488 0.00941 0.01070 189 2S 0.01586 0.03015 0.03978 0.00698 0.00824 181 182 183 184 185 181 3PZ 0.10685 182 4XX 0.00000 0.00089 183 4YY 0.00000 -0.00009 0.00109 184 4ZZ 0.00000 0.00008 -0.00004 0.00083 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00099 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.01901 -0.00018 -0.00076 0.00105 0.00139 189 2S 0.01794 0.00055 -0.00124 0.00199 0.00032 186 187 188 189 186 4XZ 0.00070 187 4YZ 0.00000 0.00115 188 23 H 1S 0.00183 0.00208 0.21682 189 2S 0.00031 0.00048 0.11750 0.17043 Gross orbital populations: 1 1 1 C 1S 1.99281 2 2S 0.70142 3 2PX 0.62537 4 2PY 0.72167 5 2PZ 0.68158 6 3S 0.60316 7 3PX 0.30473 8 3PY 0.25715 9 3PZ 0.25872 10 4XX -0.01401 11 4YY 0.01100 12 4ZZ -0.00501 13 4XY 0.00445 14 4XZ 0.00747 15 4YZ 0.00653 16 2 C 1S 1.99281 17 2S 0.70139 18 2PX 0.62546 19 2PY 0.72164 20 2PZ 0.68154 21 3S 0.60326 22 3PX 0.30456 23 3PY 0.25724 24 3PZ 0.25873 25 4XX -0.01400 26 4YY 0.01100 27 4ZZ -0.00501 28 4XY 0.00445 29 4XZ 0.00748 30 4YZ 0.00652 31 3 C 1S 1.99221 32 2S 0.68102 33 2PX 0.71908 34 2PY 0.68987 35 2PZ 0.69610 36 3S 0.58733 37 3PX 0.33864 38 3PY 0.26393 39 3PZ 0.28327 40 4XX 0.00485 41 4YY -0.00227 42 4ZZ -0.00063 43 4XY 0.00703 44 4XZ 0.00957 45 4YZ 0.00771 46 4 H 1S 0.52756 47 2S 0.32790 48 5 H 1S 0.52593 49 2S 0.33048 50 6 C 1S 1.99221 51 2S 0.68102 52 2PX 0.71911 53 2PY 0.68984 54 2PZ 0.69610 55 3S 0.58733 56 3PX 0.33867 57 3PY 0.26385 58 3PZ 0.28330 59 4XX 0.00486 60 4YY -0.00227 61 4ZZ -0.00063 62 4XY 0.00702 63 4XZ 0.00957 64 4YZ 0.00772 65 7 H 1S 0.52755 66 2S 0.32789 67 8 H 1S 0.52594 68 2S 0.33047 69 9 H 1S 0.53364 70 2S 0.33923 71 10 H 1S 0.53365 72 2S 0.33922 73 11 C 1S 1.99238 74 2S 0.70393 75 2PX 0.58743 76 2PY 0.75203 77 2PZ 0.65500 78 3S 0.50413 79 3PX 0.23747 80 3PY 0.17153 81 3PZ 0.27950 82 4XX -0.00692 83 4YY 0.00816 84 4ZZ -0.00343 85 4XY 0.01081 86 4XZ 0.01095 87 4YZ 0.01429 88 12 H 1S 0.53221 89 2S 0.29829 90 13 C 1S 1.99238 91 2S 0.70397 92 2PX 0.58744 93 2PY 0.75188 94 2PZ 0.65509 95 3S 0.50408 96 3PX 0.23759 97 3PY 0.17143 98 3PZ 0.27956 99 4XX -0.00694 100 4YY 0.00814 101 4ZZ -0.00342 102 4XY 0.01082 103 4XZ 0.01093 104 4YZ 0.01430 105 14 H 1S 0.53221 106 2S 0.29828 107 15 O 1S 1.99238 108 2S 0.89917 109 2PX 0.93241 110 2PY 0.94928 111 2PZ 1.01555 112 3S 1.02324 113 3PX 0.52033 114 3PY 0.56553 115 3PZ 0.58462 116 4XX 0.00086 117 4YY -0.00161 118 4ZZ -0.00654 119 4XY 0.00753 120 4XZ 0.00382 121 4YZ 0.00628 122 16 O 1S 1.99238 123 2S 0.89917 124 2PX 0.93242 125 2PY 0.94946 126 2PZ 1.01540 127 3S 1.02317 128 3PX 0.52031 129 3PY 0.56563 130 3PZ 0.58446 131 4XX 0.00086 132 4YY -0.00163 133 4ZZ -0.00653 134 4XY 0.00754 135 4XZ 0.00382 136 4YZ 0.00629 137 17 C 1S 1.99201 138 2S 0.71310 139 2PX 0.70871 140 2PY 0.51738 141 2PZ 0.73272 142 3S 0.47408 143 3PX 0.23612 144 3PY 0.10665 145 3PZ 0.25029 146 4XX 0.01193 147 4YY 0.00118 148 4ZZ 0.01379 149 4XY 0.01804 150 4XZ 0.00776 151 4YZ 0.01628 152 18 H 1S 0.53862 153 2S 0.30640 154 19 H 1S 0.53905 155 2S 0.31145 156 20 C 1S 1.99197 157 2S 0.70230 158 2PX 0.66078 159 2PY 0.74643 160 2PZ 0.67731 161 3S 0.50061 162 3PX 0.30130 163 3PY 0.20196 164 3PZ 0.31646 165 4XX -0.00999 166 4YY 0.00141 167 4ZZ -0.00733 168 4XY 0.00900 169 4XZ 0.00562 170 4YZ 0.00981 171 21 H 1S 0.53332 172 2S 0.35120 173 22 C 1S 1.99197 174 2S 0.70231 175 2PX 0.66075 176 2PY 0.74647 177 2PZ 0.67727 178 3S 0.50063 179 3PX 0.30137 180 3PY 0.20190 181 3PZ 0.31647 182 4XX -0.00998 183 4YY 0.00139 184 4ZZ -0.00731 185 4XY 0.00900 186 4XZ 0.00562 187 4YZ 0.00981 188 23 H 1S 0.53332 189 2S 0.35120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029639 -0.023858 0.375323 -0.033991 -0.038356 -0.035378 2 C -0.023858 5.029836 -0.035375 0.001751 0.002051 0.375271 3 C 0.375323 -0.035375 5.061437 0.352025 0.372531 0.339158 4 H -0.033991 0.001751 0.352025 0.608723 -0.040785 -0.030475 5 H -0.038356 0.002051 0.372531 -0.040785 0.604336 -0.032930 6 C -0.035378 0.375271 0.339158 -0.030475 -0.032930 5.061582 7 H 0.001754 -0.034017 -0.030486 -0.014027 0.004664 0.352016 8 H 0.002047 -0.038322 -0.032911 0.004662 -0.013175 0.372517 9 H 0.000207 0.363130 0.005445 -0.000175 -0.000125 -0.049997 10 H 0.363136 0.000205 -0.050003 -0.000705 -0.000808 0.005445 11 C -0.011935 0.159221 -0.018609 0.001399 0.000376 -0.009674 12 H 0.001796 -0.031373 0.000291 -0.000069 0.000006 0.001371 13 C 0.159072 -0.011957 -0.009620 -0.012448 0.002671 -0.018652 14 H -0.031281 0.001795 0.001363 0.000685 -0.000098 0.000293 15 O -0.000630 -0.021083 0.001085 -0.000046 -0.000035 -0.007177 16 O -0.021060 -0.000633 -0.007154 0.016346 0.000097 0.001091 17 C 0.000316 0.000314 -0.000421 -0.000778 -0.000022 -0.000418 18 H -0.000132 -0.000132 0.000098 0.000316 -0.000002 0.000098 19 H 0.000908 0.000910 0.000556 -0.001633 0.000046 0.000555 20 C -0.044532 0.511279 -0.030720 0.000944 0.002112 -0.021535 21 H 0.006255 -0.053713 -0.000187 0.000016 0.000006 0.005456 22 C 0.511456 -0.044473 -0.021562 0.003916 -0.006112 -0.030724 23 H -0.053710 0.006256 0.005455 -0.000192 -0.000043 -0.000188 7 8 9 10 11 12 1 C 0.001754 0.002047 0.000207 0.363136 -0.011935 0.001796 2 C -0.034017 -0.038322 0.363130 0.000205 0.159221 -0.031373 3 C -0.030486 -0.032911 0.005445 -0.050003 -0.018609 0.000291 4 H -0.014027 0.004662 -0.000175 -0.000705 0.001399 -0.000069 5 H 0.004664 -0.013175 -0.000125 -0.000808 0.000376 0.000006 6 C 0.352016 0.372517 -0.049997 0.005445 -0.009674 0.001371 7 H 0.608719 -0.040773 -0.000698 -0.000175 -0.012457 0.000688 8 H -0.040773 0.604293 -0.000815 -0.000125 0.002675 -0.000098 9 H -0.000698 -0.000815 0.610335 -0.000004 -0.014297 -0.001374 10 H -0.000175 -0.000125 -0.000004 0.610300 0.001865 -0.000048 11 C -0.012457 0.002675 -0.014297 0.001865 4.956466 0.382437 12 H 0.000688 -0.000098 -0.001374 -0.000048 0.382437 0.551318 13 C 0.001400 0.000377 0.001873 -0.014268 0.452947 -0.039907 14 H -0.000069 0.000006 -0.000049 -0.001363 -0.039903 -0.001042 15 O 0.016366 0.000097 0.001399 -0.000023 0.209164 -0.037950 16 O -0.000047 -0.000035 -0.000023 0.001400 -0.032252 0.002414 17 C -0.000782 -0.000022 -0.000094 -0.000093 -0.052124 0.005569 18 H 0.000316 -0.000002 0.000001 0.000001 0.003056 0.000111 19 H -0.001634 0.000046 0.000011 0.000011 0.005194 -0.000368 20 C 0.003918 -0.006108 -0.041432 0.007155 -0.034519 -0.006346 21 H -0.000192 -0.000043 -0.007470 -0.000137 0.001182 0.000554 22 C 0.000943 0.002113 0.007155 -0.041438 -0.032955 0.002517 23 H 0.000016 0.000006 -0.000136 -0.007465 -0.000001 0.000003 13 14 15 16 17 18 1 C 0.159072 -0.031281 -0.000630 -0.021060 0.000316 -0.000132 2 C -0.011957 0.001795 -0.021083 -0.000633 0.000314 -0.000132 3 C -0.009620 0.001363 0.001085 -0.007154 -0.000421 0.000098 4 H -0.012448 0.000685 -0.000046 0.016346 -0.000778 0.000316 5 H 0.002671 -0.000098 -0.000035 0.000097 -0.000022 -0.000002 6 C -0.018652 0.000293 -0.007177 0.001091 -0.000418 0.000098 7 H 0.001400 -0.000069 0.016366 -0.000047 -0.000782 0.000316 8 H 0.000377 0.000006 0.000097 -0.000035 -0.000022 -0.000002 9 H 0.001873 -0.000049 0.001399 -0.000023 -0.000094 0.000001 10 H -0.014268 -0.001363 -0.000023 0.001400 -0.000093 0.000001 11 C 0.452947 -0.039903 0.209164 -0.032252 -0.052124 0.003056 12 H -0.039907 -0.001042 -0.037950 0.002414 0.005569 0.000111 13 C 4.956464 0.382417 -0.032249 0.209214 -0.052133 0.003051 14 H 0.382417 0.551209 0.002415 -0.037948 0.005572 0.000111 15 O -0.032249 0.002415 8.238551 -0.040246 0.246438 -0.037525 16 O 0.209214 -0.037948 -0.040246 8.238370 0.246466 -0.037525 17 C -0.052133 0.005572 0.246438 0.246466 4.680487 0.364822 18 H 0.003051 0.000111 -0.037525 -0.037525 0.364822 0.610371 19 H 0.005203 -0.000368 -0.047743 -0.047759 0.357242 -0.062039 20 C -0.033032 0.002526 0.001075 0.000994 -0.000148 0.000013 21 H -0.000002 0.000003 -0.000032 0.000002 0.000000 0.000000 22 C -0.034346 -0.006338 0.000991 0.001068 -0.000147 0.000013 23 H 0.001183 0.000551 0.000002 -0.000032 0.000000 0.000000 19 20 21 22 23 1 C 0.000908 -0.044532 0.006255 0.511456 -0.053710 2 C 0.000910 0.511279 -0.053713 -0.044473 0.006256 3 C 0.000556 -0.030720 -0.000187 -0.021562 0.005455 4 H -0.001633 0.000944 0.000016 0.003916 -0.000192 5 H 0.000046 0.002112 0.000006 -0.006112 -0.000043 6 C 0.000555 -0.021535 0.005456 -0.030724 -0.000188 7 H -0.001634 0.003918 -0.000192 0.000943 0.000016 8 H 0.000046 -0.006108 -0.000043 0.002113 0.000006 9 H 0.000011 -0.041432 -0.007470 0.007155 -0.000136 10 H 0.000011 0.007155 -0.000137 -0.041438 -0.007465 11 C 0.005194 -0.034519 0.001182 -0.032955 -0.000001 12 H -0.000368 -0.006346 0.000554 0.002517 0.000003 13 C 0.005203 -0.033032 -0.000002 -0.034346 0.001183 14 H -0.000368 0.002526 0.000003 -0.006338 0.000551 15 O -0.047743 0.001075 -0.000032 0.000991 0.000002 16 O -0.047759 0.000994 0.000002 0.001068 -0.000032 17 C 0.357242 -0.000148 0.000000 -0.000147 0.000000 18 H -0.062039 0.000013 0.000000 0.000013 0.000000 19 H 0.641507 -0.000070 0.000000 -0.000070 0.000000 20 C -0.000070 4.926881 0.368712 0.551158 -0.050687 21 H 0.000000 0.368712 0.622237 -0.050671 -0.007450 22 C -0.000070 0.551158 -0.050671 4.926469 0.368699 23 H 0.000000 -0.050687 -0.007450 0.368699 0.622249 Mulliken charges: 1 1 C -0.157045 2 C -0.157084 3 C -0.277717 4 H 0.144542 5 H 0.143592 6 C -0.277702 7 H 0.144558 8 H 0.143589 9 H 0.127133 10 H 0.127137 11 C 0.082743 12 H 0.169500 13 C 0.082742 14 H 0.169513 15 O -0.492846 16 O -0.492748 17 C 0.199955 18 H 0.154982 19 H 0.149494 20 C -0.107638 21 H 0.115475 22 C -0.107661 23 H 0.115485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029908 2 C -0.029950 3 C 0.010416 6 C 0.010446 11 C 0.252243 13 C 0.252256 15 O -0.492846 16 O -0.492748 17 C 0.504431 20 C 0.007837 22 C 0.007824 APT charges: 1 1 C -0.592932 2 C -0.593254 3 C -0.861301 4 H 0.334951 5 H 0.546177 6 C -0.861083 7 H 0.334875 8 H 0.546191 9 H 0.460245 10 H 0.460116 11 C -0.365243 12 H 0.518009 13 C -0.365264 14 H 0.517967 15 O -0.345555 16 O -0.345395 17 C -0.539619 18 H 0.630621 19 H 0.319769 20 C -0.484290 21 H 0.584516 22 C -0.484113 23 H 0.584613 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.132816 2 C -0.133009 3 C 0.019826 6 C 0.019982 11 C 0.152766 13 C 0.152704 15 O -0.345555 16 O -0.345395 17 C 0.410771 20 C 0.100226 22 C 0.100500 Electronic spatial extent (au): = 1390.9052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3106 Y= -0.0004 Z= -0.2100 Tot= 0.3750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8572 YY= -66.1601 ZZ= -61.7270 XY= 0.0027 XZ= -2.6005 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2758 YY= -1.5786 ZZ= 2.8544 XY= 0.0027 XZ= -2.6005 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8827 YYY= 0.0103 ZZZ= -2.9502 XYY= 5.2674 XXY= -0.0142 XXZ= 1.4951 XZZ= -3.9424 YZZ= -0.0042 YYZ= -5.0916 XYZ= 0.0092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6625 YYYY= -454.7086 ZZZZ= -407.1689 XXXY= 0.0248 XXXZ= -19.5280 YYYX= 0.0031 YYYZ= -0.0050 ZZZX= 0.3734 ZZZY= 0.0196 XXYY= -253.5587 XXZZ= -216.4490 YYZZ= -137.9489 XXYZ= -0.0148 YYXZ= -3.5033 ZZXY= -0.0007 N-N= 6.604834248287D+02 E-N=-2.486020612841D+03 KE= 4.958092565085D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170449 29.026886 2 O -19.170416 29.026908 3 O -10.293255 15.889665 4 O -10.241254 15.882518 5 O -10.240727 15.893945 6 O -10.188195 15.891414 7 O -10.188169 15.885074 8 O -10.180510 15.882660 9 O -10.180313 15.889289 10 O -10.166790 15.876195 11 O -10.166277 15.886096 12 O -1.088098 2.283574 13 O -0.999396 2.767672 14 O -0.835078 1.394718 15 O -0.760562 1.677557 16 O -0.734144 1.497459 17 O -0.732294 1.513672 18 O -0.641303 1.900728 19 O -0.612376 1.611092 20 O -0.599432 1.542249 21 O -0.587115 1.401578 22 O -0.527539 1.247200 23 O -0.511464 1.103989 24 O -0.493559 1.049548 25 O -0.470947 1.359573 26 O -0.443160 1.027738 27 O -0.442941 1.608455 28 O -0.434998 1.689934 29 O -0.406474 1.392438 30 O -0.399545 1.219092 31 O -0.388379 1.811725 32 O -0.385887 1.223298 33 O -0.372167 1.422973 34 O -0.355783 1.385200 35 O -0.347151 2.473993 36 O -0.324466 1.482341 37 O -0.317509 1.405737 38 O -0.313661 1.773786 39 O -0.279445 1.502600 40 O -0.202589 1.352064 41 O -0.183881 1.751992 42 V 0.000737 1.510778 43 V 0.017737 1.637723 44 V 0.080528 0.954766 45 V 0.107046 1.040970 46 V 0.113918 1.991223 47 V 0.120992 0.961862 48 V 0.125975 1.514275 49 V 0.132794 1.333859 50 V 0.144504 1.273898 51 V 0.146376 1.254542 52 V 0.164477 1.924360 53 V 0.168411 1.646356 54 V 0.175848 1.299145 55 V 0.191575 1.262973 56 V 0.192303 1.998853 57 V 0.203078 1.233028 58 V 0.228780 1.228788 59 V 0.235375 1.167260 60 V 0.242929 1.427080 61 V 0.252974 1.464697 62 V 0.309588 1.689270 63 V 0.313848 1.507979 64 V 0.327863 1.918373 65 V 0.358495 2.546121 66 V 0.437465 1.981249 67 V 0.471558 1.809086 68 V 0.475916 1.813652 69 V 0.493240 1.677228 70 V 0.513311 2.067448 71 V 0.522673 1.954702 72 V 0.542347 2.476094 73 V 0.544412 1.921030 74 V 0.552821 1.951810 75 V 0.561831 2.277049 76 V 0.574680 2.142240 77 V 0.605492 2.269774 78 V 0.618980 1.980369 79 V 0.636745 1.989845 80 V 0.646218 2.490557 81 V 0.677811 2.473456 82 V 0.688259 2.500759 83 V 0.708623 2.479212 84 V 0.722624 2.480996 85 V 0.745036 2.569232 86 V 0.771341 2.525914 87 V 0.778565 2.229214 88 V 0.801054 2.668517 89 V 0.807646 2.458935 90 V 0.816155 2.575138 91 V 0.834031 2.514313 92 V 0.850845 2.703544 93 V 0.851663 2.261351 94 V 0.856992 2.778533 95 V 0.881753 2.806222 96 V 0.882706 2.626915 97 V 0.888638 2.727678 98 V 0.893871 2.460821 99 V 0.896017 2.577710 100 V 0.914004 2.683306 101 V 0.924713 2.583870 102 V 0.941913 2.582452 103 V 0.952609 2.695529 104 V 1.007924 2.239686 105 V 1.014800 2.431899 106 V 1.026748 2.835779 107 V 1.038017 2.336845 108 V 1.097691 3.176049 109 V 1.098680 2.941452 110 V 1.129626 2.461405 111 V 1.187384 2.701467 112 V 1.188625 3.037305 113 V 1.223295 2.411686 114 V 1.236755 2.496396 115 V 1.281766 2.619660 116 V 1.292322 2.575556 117 V 1.378395 2.658485 118 V 1.379609 2.833268 119 V 1.428254 2.612268 120 V 1.444508 2.590107 121 V 1.451001 2.632944 122 V 1.482585 2.611919 123 V 1.502802 2.854554 124 V 1.518705 2.814682 125 V 1.531029 2.760404 126 V 1.622140 2.793535 127 V 1.647124 2.765078 128 V 1.665538 2.877706 129 V 1.713908 2.911259 130 V 1.736645 2.905600 131 V 1.771911 2.929308 132 V 1.775556 3.074818 133 V 1.795622 3.099330 134 V 1.855922 3.223947 135 V 1.862801 3.107696 136 V 1.899384 3.317049 137 V 1.915634 3.229717 138 V 1.931507 3.860858 139 V 1.969213 3.391197 140 V 1.987812 3.402587 141 V 1.993887 3.617201 142 V 2.005396 3.415640 143 V 2.027513 3.666208 144 V 2.032361 3.533103 145 V 2.057470 3.452224 146 V 2.104204 3.470993 147 V 2.128666 3.540797 148 V 2.158740 3.709450 149 V 2.163800 3.696252 150 V 2.218023 3.479239 151 V 2.240154 3.497978 152 V 2.258263 3.596238 153 V 2.270173 3.522974 154 V 2.304355 3.965314 155 V 2.314288 3.629744 156 V 2.320764 3.612396 157 V 2.385462 3.744481 158 V 2.409813 3.825961 159 V 2.411509 3.714461 160 V 2.445117 3.898575 161 V 2.457626 3.856264 162 V 2.484075 3.900980 163 V 2.525416 3.951485 164 V 2.547621 4.030003 165 V 2.595571 4.300053 166 V 2.629233 4.423176 167 V 2.673301 4.227794 168 V 2.691252 4.250912 169 V 2.698556 4.367708 170 V 2.704124 4.335314 171 V 2.737111 4.261374 172 V 2.756542 4.301508 173 V 2.834023 4.415463 174 V 2.849140 4.641505 175 V 2.859966 4.635549 176 V 2.945395 4.770635 177 V 3.118479 4.888444 178 V 3.142371 4.867261 179 V 4.014579 10.856334 180 V 4.145372 10.684778 181 V 4.149576 10.153337 182 V 4.251758 10.325630 183 V 4.276316 10.302956 184 V 4.373808 10.564830 185 V 4.412311 10.414571 186 V 4.468007 10.422231 187 V 4.512053 10.458606 188 V 4.677890 10.784227 189 V 4.941042 11.865068 Total kinetic energy from orbitals= 4.958092565085D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.549 0.008 175.136 -1.188 0.002 128.428 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 -0.019833496 0.001071561 -0.007023107 2 6 -0.019810654 -0.001013487 -0.007006875 3 6 -0.000880032 -0.008987346 0.012513893 4 1 0.008475718 0.000241622 -0.003093185 5 1 -0.004647831 0.001710240 -0.004547554 6 6 -0.000915734 0.008975509 0.012517165 7 1 0.008489980 -0.000231322 -0.003088156 8 1 -0.004634154 -0.001715309 -0.004553878 9 1 0.004454875 0.000231723 0.000212672 10 1 0.004480432 -0.000267380 0.000212714 11 6 -0.001297682 0.021146659 0.022328950 12 1 -0.003620370 -0.005384032 -0.009514665 13 6 -0.001324506 -0.021218800 0.022355459 14 1 -0.003593291 0.005383513 -0.009539367 15 8 -0.007548380 -0.017404055 -0.001531985 16 8 -0.007523581 0.017386504 -0.001553286 17 6 0.021074699 0.000071241 -0.021550608 18 1 -0.000671897 -0.000013729 0.008322580 19 1 -0.007476151 0.000005860 -0.001826816 20 6 0.018784639 -0.018650509 0.000424229 21 1 -0.000343829 0.000821687 -0.002242528 22 6 0.018724335 0.018659215 0.000421590 23 1 -0.000363088 -0.000819364 -0.002237240 ------------------------------------------------------------------- Cartesian Forces: Max 0.022355459 RMS 0.010067540 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015333511 RMS 0.003640928 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05785 0.06217 0.06465 Eigenvalues --- 0.08242 0.08437 0.08849 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12732 0.15494 0.16232 Eigenvalues --- 0.16927 0.18888 0.23096 0.23913 0.25539 Eigenvalues --- 0.26084 0.27579 0.28276 0.29850 0.30387 Eigenvalues --- 0.31019 0.32083 0.33257 0.33975 0.35158 Eigenvalues --- 0.35181 0.36041 0.36145 0.38789 0.38914 Eigenvalues --- 0.40717 0.40996 0.43347 Eigenvectors required to have negative eigenvalues: R7 R3 D73 D75 D78 1 -0.55227 -0.55190 0.18643 -0.18637 -0.13890 D82 R17 D71 D69 D43 1 0.13875 0.13842 0.11769 -0.11762 0.11477 RFO step: Lambda0=4.432046751D-03 Lambda=-1.41977300D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190911 RMS(Int)= 0.00050400 Iteration 2 RMS(Cart)= 0.00052589 RMS(Int)= 0.00021384 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84867 0.00303 0.00000 0.00831 0.00843 2.85711 R2 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R3 4.05392 0.00077 0.00000 0.17482 0.17499 4.22891 R4 2.62794 0.01530 0.00000 -0.00358 -0.00382 2.62411 R5 2.84873 0.00303 0.00000 0.00829 0.00842 2.85715 R6 2.05909 -0.00044 0.00000 -0.00091 -0.00091 2.05818 R7 4.05135 0.00079 0.00000 0.17537 0.17554 4.22689 R8 2.62799 0.01533 0.00000 -0.00357 -0.00382 2.62418 R9 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R10 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R11 2.91199 0.00340 0.00000 0.02078 0.02071 2.93270 R12 4.29242 0.00202 0.00000 0.05764 0.05770 4.35012 R13 2.09495 -0.00749 0.00000 -0.01620 -0.01604 2.07891 R14 2.09781 -0.00669 0.00000 -0.01456 -0.01456 2.08326 R15 4.29131 0.00202 0.00000 0.05770 0.05777 4.34908 R16 2.02865 0.00223 0.00000 0.00368 0.00368 2.03233 R17 2.64738 0.00404 0.00000 -0.01766 -0.01711 2.63027 R18 2.66895 -0.00855 0.00000 -0.02604 -0.02624 2.64271 R19 2.02852 0.00226 0.00000 0.00375 0.00375 2.03227 R20 2.66895 -0.00858 0.00000 -0.02611 -0.02630 2.64264 R21 2.74465 -0.01322 0.00000 -0.03755 -0.03760 2.70705 R22 2.74432 -0.01316 0.00000 -0.03728 -0.03733 2.70699 R23 2.07529 -0.00199 0.00000 0.00037 0.00037 2.07566 R24 2.07406 -0.00233 0.00000 -0.00112 -0.00139 2.07267 R25 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R26 2.65748 -0.01362 0.00000 -0.00160 -0.00212 2.65536 R27 2.05104 0.00171 0.00000 0.00357 0.00357 2.05462 A1 2.00373 0.00025 0.00000 0.01006 0.01001 2.01374 A2 1.69697 -0.00309 0.00000 -0.03395 -0.03401 1.66296 A3 2.09778 -0.00052 0.00000 0.00056 0.00106 2.09884 A4 1.71070 0.00005 0.00000 0.00514 0.00565 1.71634 A5 2.10639 -0.00134 0.00000 -0.01237 -0.01279 2.09360 A6 1.66885 0.00667 0.00000 0.03130 0.03107 1.69992 A7 2.00364 0.00024 0.00000 0.01007 0.01001 2.01365 A8 1.69737 -0.00309 0.00000 -0.03407 -0.03413 1.66324 A9 2.09771 -0.00052 0.00000 0.00058 0.00108 2.09878 A10 1.71093 0.00005 0.00000 0.00502 0.00552 1.71645 A11 2.10607 -0.00134 0.00000 -0.01226 -0.01267 2.09340 A12 1.66939 0.00667 0.00000 0.03121 0.03098 1.70037 A13 1.91824 -0.00015 0.00000 0.00336 0.00375 1.92199 A14 1.88378 0.00037 0.00000 -0.00511 -0.00515 1.87863 A15 1.96881 -0.00115 0.00000 -0.00091 -0.00127 1.96754 A16 1.84592 -0.00035 0.00000 -0.00169 -0.00181 1.84411 A17 1.93015 0.00093 0.00000 0.00725 0.00707 1.93721 A18 1.91230 0.00040 0.00000 -0.00332 -0.00304 1.90926 A19 2.14642 -0.00067 0.00000 0.00472 0.00486 2.15127 A20 1.96875 -0.00115 0.00000 -0.00089 -0.00125 1.96750 A21 1.91816 -0.00015 0.00000 0.00340 0.00379 1.92194 A22 1.88388 0.00037 0.00000 -0.00516 -0.00520 1.87869 A23 1.93011 0.00093 0.00000 0.00726 0.00707 1.93718 A24 1.91240 0.00040 0.00000 -0.00335 -0.00307 1.90933 A25 1.84591 -0.00035 0.00000 -0.00168 -0.00180 1.84411 A26 2.14683 -0.00066 0.00000 0.00470 0.00484 2.15167 A27 1.53327 0.00302 0.00000 0.00490 0.00423 1.53751 A28 1.88090 -0.00062 0.00000 -0.00863 -0.00858 1.87233 A29 1.79149 0.00536 0.00000 0.01985 0.01969 1.81119 A30 2.30084 -0.00510 0.00000 -0.03751 -0.03730 2.26354 A31 1.94111 0.00388 0.00000 0.03377 0.03367 1.97478 A32 1.90584 -0.00241 0.00000 -0.00149 -0.00164 1.90420 A33 1.88072 -0.00062 0.00000 -0.00864 -0.00859 1.87213 A34 1.53268 0.00303 0.00000 0.00503 0.00436 1.53704 A35 1.79118 0.00537 0.00000 0.01997 0.01982 1.81100 A36 2.30135 -0.00510 0.00000 -0.03770 -0.03749 2.26386 A37 1.90600 -0.00241 0.00000 -0.00152 -0.00168 1.90432 A38 1.94103 0.00390 0.00000 0.03389 0.03379 1.97483 A39 1.87461 0.00010 0.00000 -0.00457 -0.00457 1.87004 A40 1.87461 0.00010 0.00000 -0.00460 -0.00459 1.87002 A41 1.86174 0.00452 0.00000 0.01077 0.01083 1.87257 A42 1.88848 0.00115 0.00000 0.01773 0.01737 1.90586 A43 1.89778 -0.00030 0.00000 0.00790 0.00766 1.90544 A44 1.88870 0.00114 0.00000 0.01760 0.01723 1.90593 A45 1.89776 -0.00030 0.00000 0.00789 0.00765 1.90540 A46 2.02299 -0.00538 0.00000 -0.05687 -0.05668 1.96632 A47 1.07244 -0.00008 0.00000 -0.00571 -0.00590 1.06654 A48 1.81247 -0.00012 0.00000 -0.00112 -0.00114 1.81133 A49 1.81220 -0.00012 0.00000 -0.00108 -0.00110 1.81110 A50 2.11449 -0.00008 0.00000 -0.00845 -0.00854 2.10595 A51 2.05844 -0.00023 0.00000 0.00590 0.00566 2.06410 A52 2.09707 -0.00005 0.00000 -0.00227 -0.00242 2.09465 A53 2.05843 -0.00021 0.00000 0.00593 0.00570 2.06413 A54 2.11458 -0.00010 0.00000 -0.00851 -0.00860 2.10598 A55 2.09701 -0.00005 0.00000 -0.00223 -0.00238 2.09463 D1 -0.79624 -0.00094 0.00000 -0.00723 -0.00725 -0.80349 D2 1.20896 -0.00123 0.00000 -0.01027 -0.01027 1.19869 D3 -2.95901 -0.00120 0.00000 -0.01853 -0.01838 -2.97739 D4 0.98968 -0.00237 0.00000 -0.01612 -0.01586 0.97382 D5 2.99489 -0.00266 0.00000 -0.01916 -0.01888 2.97601 D6 -1.17308 -0.00264 0.00000 -0.02742 -0.02699 -1.20008 D7 2.74958 0.00349 0.00000 0.00007 0.00008 2.74966 D8 -1.52840 0.00319 0.00000 -0.00297 -0.00294 -1.53133 D9 0.58682 0.00322 0.00000 -0.01123 -0.01105 0.57577 D10 1.10282 0.00275 0.00000 0.01804 0.01765 1.12047 D11 -2.84951 -0.00169 0.00000 -0.02281 -0.02301 -2.87252 D12 -0.90773 0.00324 0.00000 0.01402 0.01393 -0.89380 D13 3.13472 0.00234 0.00000 0.02203 0.02172 -3.12674 D14 -0.81761 -0.00211 0.00000 -0.01882 -0.01894 -0.83655 D15 1.12417 0.00283 0.00000 0.01801 0.01800 1.14217 D16 -1.01703 0.00249 0.00000 0.01748 0.01723 -0.99980 D17 1.31383 -0.00195 0.00000 -0.02337 -0.02343 1.29039 D18 -3.02758 0.00298 0.00000 0.01345 0.01351 -3.01407 D19 -0.61602 -0.00368 0.00000 0.00952 0.00934 -0.60668 D20 2.69900 -0.00133 0.00000 0.04107 0.04105 2.74005 D21 2.95370 0.00062 0.00000 0.01183 0.01154 2.96523 D22 -0.01447 0.00297 0.00000 0.04338 0.04325 0.02878 D23 1.15974 -0.00333 0.00000 -0.01110 -0.01141 1.14834 D24 -1.80842 -0.00098 0.00000 0.02045 0.02030 -1.78812 D25 2.96009 0.00120 0.00000 0.01821 0.01806 2.97816 D26 0.79749 0.00093 0.00000 0.00686 0.00688 0.80438 D27 -1.20772 0.00122 0.00000 0.00990 0.00990 -1.19782 D28 1.17373 0.00263 0.00000 0.02729 0.02687 1.20059 D29 -0.98888 0.00236 0.00000 0.01594 0.01569 -0.97319 D30 -2.99409 0.00265 0.00000 0.01898 0.01870 -2.97539 D31 -0.58704 -0.00322 0.00000 0.01128 0.01110 -0.57594 D32 -2.74965 -0.00349 0.00000 -0.00007 -0.00008 -2.74973 D33 1.52833 -0.00320 0.00000 0.00297 0.00293 1.53126 D34 2.84946 0.00168 0.00000 0.02275 0.02296 2.87241 D35 -1.10314 -0.00275 0.00000 -0.01795 -0.01756 -1.12070 D36 0.90745 -0.00324 0.00000 -0.01394 -0.01385 0.89361 D37 0.81752 0.00211 0.00000 0.01882 0.01894 0.83646 D38 -3.13508 -0.00233 0.00000 -0.02188 -0.02157 3.12654 D39 -1.12448 -0.00282 0.00000 -0.01787 -0.01786 -1.14235 D40 -1.31376 0.00195 0.00000 0.02328 0.02335 -1.29042 D41 1.01683 -0.00249 0.00000 -0.01742 -0.01717 0.99966 D42 3.02742 -0.00297 0.00000 -0.01340 -0.01346 3.01396 D43 -2.69889 0.00133 0.00000 -0.04109 -0.04108 -2.73996 D44 0.61624 0.00369 0.00000 -0.00948 -0.00930 0.60695 D45 0.01325 -0.00297 0.00000 -0.04302 -0.04290 -0.02965 D46 -2.95481 -0.00060 0.00000 -0.01141 -0.01112 -2.96593 D47 1.80775 0.00099 0.00000 -0.02028 -0.02014 1.78761 D48 -1.16030 0.00335 0.00000 0.01133 0.01164 -1.14866 D49 -1.72179 0.00040 0.00000 -0.02544 -0.02546 -1.74726 D50 2.53223 0.00023 0.00000 -0.02020 -0.02029 2.51194 D51 0.46331 -0.00052 0.00000 -0.01907 -0.01932 0.44399 D52 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00007 D53 2.15612 -0.00034 0.00000 0.00921 0.00936 2.16548 D54 -2.09897 0.00001 0.00000 0.00940 0.00945 -2.08952 D55 -2.15607 0.00034 0.00000 -0.00924 -0.00939 -2.16546 D56 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D57 2.02803 0.00035 0.00000 0.00021 0.00010 2.02813 D58 2.09905 -0.00001 0.00000 -0.00943 -0.00948 2.08957 D59 -2.02814 -0.00035 0.00000 -0.00017 -0.00007 -2.02821 D60 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D61 -0.50831 0.00079 0.00000 0.02373 0.02386 -0.48445 D62 1.20919 0.00070 0.00000 0.02210 0.02219 1.23138 D63 1.72148 -0.00040 0.00000 0.02549 0.02552 1.74699 D64 -0.46346 0.00052 0.00000 0.01907 0.01932 -0.44414 D65 -2.53247 -0.00023 0.00000 0.02021 0.02031 -2.51216 D66 0.50841 -0.00079 0.00000 -0.02373 -0.02386 0.48455 D67 -1.20954 -0.00070 0.00000 -0.02203 -0.02213 -1.23167 D68 0.00013 0.00000 0.00000 -0.00003 -0.00003 0.00010 D69 -1.80602 -0.00098 0.00000 0.02183 0.02152 -1.78450 D70 1.93344 0.00478 0.00000 0.01815 0.01790 1.95134 D71 1.80704 0.00099 0.00000 -0.02199 -0.02168 1.78536 D72 0.00089 0.00000 0.00000 -0.00013 -0.00013 0.00076 D73 -2.54283 0.00576 0.00000 -0.00381 -0.00375 -2.54658 D74 -1.93356 -0.00477 0.00000 -0.01810 -0.01785 -1.95140 D75 2.54347 -0.00576 0.00000 0.00377 0.00371 2.54718 D76 -0.00025 0.00000 0.00000 0.00009 0.00009 -0.00016 D77 -1.95612 -0.00010 0.00000 0.01344 0.01341 -1.94271 D78 2.71040 -0.00650 0.00000 -0.00805 -0.00830 2.70210 D79 0.03634 0.00082 0.00000 0.01264 0.01255 0.04888 D80 1.95622 0.00009 0.00000 -0.01354 -0.01351 1.94270 D81 -0.03594 -0.00083 0.00000 -0.01277 -0.01269 -0.04863 D82 -2.71110 0.00650 0.00000 0.00814 0.00839 -2.70271 D83 -0.05725 -0.00153 0.00000 -0.02053 -0.02057 -0.07782 D84 -2.08580 -0.00575 0.00000 -0.05533 -0.05565 -2.14145 D85 1.98656 0.00039 0.00000 -0.00151 -0.00160 1.98497 D86 0.05710 0.00153 0.00000 0.02058 0.02062 0.07772 D87 2.08551 0.00575 0.00000 0.05548 0.05580 2.14131 D88 -1.98673 -0.00039 0.00000 0.00155 0.00164 -1.98509 D89 -1.56441 -0.00246 0.00000 -0.00749 -0.00744 -1.57186 D90 -0.45624 -0.00258 0.00000 -0.01378 -0.01392 -0.47017 D91 0.45628 0.00258 0.00000 0.01381 0.01395 0.47024 D92 1.56445 0.00246 0.00000 0.00752 0.00747 1.57192 D93 2.58766 0.00005 0.00000 0.00306 0.00316 2.59082 D94 -2.58735 -0.00006 0.00000 -0.00323 -0.00332 -2.59068 D95 -0.00011 -0.00001 0.00000 -0.00004 -0.00004 -0.00015 D96 2.96987 -0.00234 0.00000 -0.03192 -0.03219 2.93768 D97 -2.96997 0.00233 0.00000 0.03190 0.03216 -2.93780 D98 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.015334 0.000450 NO RMS Force 0.003641 0.000300 NO Maximum Displacement 0.121774 0.001800 NO RMS Displacement 0.031912 0.001200 NO Predicted change in Energy=-4.908508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029487 -0.093427 0.006694 2 6 0 -0.030625 2.626913 0.007944 3 6 0 -0.454908 0.489997 1.335048 4 1 0 -1.440438 0.095335 1.623516 5 1 0 0.248136 0.123855 2.101210 6 6 0 -0.455512 2.041916 1.335800 7 1 0 -1.441379 2.435495 1.624603 8 1 0 0.247205 2.407935 2.102306 9 1 0 -0.166679 3.702798 -0.093022 10 1 0 -0.165366 -1.169181 -0.095649 11 6 0 -1.854901 1.963286 -1.103258 12 1 0 -1.584912 2.650741 -1.885006 13 6 0 -1.854767 0.571408 -1.104293 14 1 0 -1.584126 -0.115076 -1.886628 15 8 0 -2.912344 2.420256 -0.310355 16 8 0 -2.911920 0.112906 -0.311955 17 6 0 -3.549452 1.266057 0.250000 18 1 0 -4.610710 1.266104 -0.033194 19 1 0 -3.402105 1.265304 1.336867 20 6 0 0.907048 1.970062 -0.777979 21 1 0 1.490998 2.514507 -1.516005 22 6 0 0.907556 0.564906 -0.778683 23 1 0 1.491930 0.021636 -1.517256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720341 0.000000 3 C 1.511916 2.551006 0.000000 4 H 2.154188 3.317610 1.100110 0.000000 5 H 2.123978 3.274870 1.102423 1.755075 0.000000 6 C 2.551022 1.511937 1.551919 2.200464 2.181727 7 H 3.317607 2.154171 2.200438 2.340161 2.902636 8 H 3.274898 2.124028 2.181773 2.902671 2.284080 9 H 3.800011 1.089143 3.527682 4.193179 4.218478 10 H 1.089121 3.799897 2.209887 2.486029 2.582463 11 C 2.965501 2.236773 3.174255 3.331114 4.251457 12 H 3.678088 2.449415 4.039117 4.342891 5.063115 13 C 2.237844 2.964737 2.813648 2.799868 3.859761 14 H 2.449906 3.677128 3.467051 3.519380 4.395125 15 O 3.837966 2.906600 3.531606 3.363276 4.591050 16 O 2.907324 3.837243 2.981900 2.431382 3.976109 17 C 3.781210 3.780564 3.369836 2.775802 4.376446 18 H 4.778861 4.778146 4.443548 3.763777 5.428517 19 H 3.871700 3.871291 3.047470 2.301985 3.900178 20 C 2.398082 1.388654 2.917259 3.846098 3.483156 21 H 3.381096 2.156477 4.001711 4.929737 4.510451 22 C 1.388622 2.398091 2.515905 3.391775 2.987163 23 H 2.156473 3.381106 3.484994 4.297519 3.827632 6 7 8 9 10 6 C 0.000000 7 H 1.100111 0.000000 8 H 1.102412 1.755071 0.000000 9 H 2.209861 2.486192 2.582138 0.000000 10 H 3.527659 4.192991 4.218647 4.871980 0.000000 11 C 2.813090 2.799144 3.859042 2.626132 3.698940 12 H 3.466959 3.519132 4.394800 2.515833 4.450699 13 C 3.174014 3.330554 4.251282 3.698366 2.626993 14 H 4.038617 4.342181 5.062702 4.449982 2.516273 15 O 2.981441 2.430645 3.975404 3.038226 4.525047 16 O 3.531306 3.362614 4.590848 4.524556 3.038766 17 C 3.369478 2.775084 4.376017 4.183124 4.183527 18 H 4.443164 3.763035 5.428027 5.068577 5.069083 19 H 3.047218 2.301432 3.899867 4.295805 4.295964 20 C 2.515909 3.391775 2.987167 2.150449 3.386812 21 H 3.484973 4.297499 3.827604 2.486927 4.281415 22 C 2.917286 3.846087 3.483234 3.386809 2.150524 23 H 4.001749 4.929736 4.510542 4.281399 2.487095 11 12 13 14 15 11 C 0.000000 12 H 1.075462 0.000000 13 C 1.391878 2.237400 0.000000 14 H 2.237538 2.765817 1.075432 0.000000 15 O 1.398464 2.072371 2.273114 3.267523 0.000000 16 O 2.273182 3.267423 1.398427 2.072343 2.307351 17 C 2.277924 3.214813 2.277851 3.214843 1.432509 18 H 3.037364 3.808134 3.037281 3.808291 2.072037 19 H 2.972411 3.949949 2.972375 3.949863 2.070537 20 C 2.781046 2.810462 3.112931 3.432616 3.874158 21 H 3.416028 3.100958 3.890923 4.063060 4.566387 22 C 3.113195 3.433228 2.781455 2.810409 4.272386 23 H 3.891359 4.063790 3.416602 3.101169 5.158257 16 17 18 19 20 16 O 0.000000 17 C 1.432480 0.000000 18 H 2.072067 1.098393 0.000000 19 H 2.070487 1.096810 1.826964 0.000000 20 C 4.272087 4.627392 5.612123 4.851604 0.000000 21 H 5.157821 5.484846 6.402193 5.800159 1.087244 22 C 3.874343 4.627604 5.612369 4.851730 1.405156 23 H 4.566726 5.485190 6.402606 5.800372 2.164482 21 22 23 21 H 0.000000 22 C 2.164485 0.000000 23 H 2.492872 1.087256 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 1.142625 -1.360185 0.090355 2 6 0 1.141622 1.360155 0.091137 3 6 0 0.736405 -0.776506 1.424594 4 1 0 -0.244885 -1.171073 1.727297 5 1 0 1.450395 -1.142545 2.180616 6 6 0 0.735878 0.775413 1.425079 7 1 0 -0.245709 1.169088 1.727981 8 1 0 1.449578 1.141535 2.181319 9 1 0 1.004174 2.436028 -0.008050 10 1 0 1.005241 -2.435951 -0.009829 11 6 0 -0.698497 0.696414 -0.993557 12 1 0 -0.439766 1.383718 -1.779235 13 6 0 -0.698438 -0.695464 -0.994347 14 1 0 -0.439122 -1.382099 -1.780376 15 8 0 -1.744391 1.153573 -0.185588 16 8 0 -1.744090 -1.153778 -0.186784 17 6 0 -2.373412 -0.000498 0.384090 18 1 0 -3.438639 -0.000453 0.116210 19 1 0 -2.210427 -0.001065 1.468722 20 6 0 2.067851 0.703122 -0.708092 21 1 0 2.641134 1.247410 -1.454549 22 6 0 2.068288 -0.702034 -0.708554 23 1 0 2.641941 -1.245461 -1.455370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063340 1.0591520 0.9899268 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 656.2934244118 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= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000090 -0.006233 0.000021 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -500.486819050 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 -0.008656494 0.000580658 -0.003672465 2 6 -0.008630932 -0.000551045 -0.003658172 3 6 0.000209554 -0.002876391 0.004844918 4 1 0.003319149 -0.000538080 -0.001800637 5 1 -0.001506359 0.000580803 -0.001407467 6 6 0.000193682 0.002869727 0.004843758 7 1 0.003326121 0.000545734 -0.001795638 8 1 -0.001499301 -0.000585472 -0.001410895 9 1 0.002377286 0.000217164 0.000485199 10 1 0.002396395 -0.000230310 0.000488820 11 6 0.000830992 0.009516738 0.009097318 12 1 -0.001642417 -0.002792387 -0.004234058 13 6 0.000827931 -0.009550969 0.009116532 14 1 -0.001635431 0.002795797 -0.004242566 15 8 -0.004062955 -0.005724077 -0.001400899 16 8 -0.004059380 0.005723846 -0.001406978 17 6 0.007261083 0.000021832 -0.007830127 18 1 -0.000423251 -0.000007015 0.003741085 19 1 -0.003963950 0.000000637 0.000145060 20 6 0.008260925 -0.006037557 0.001194528 21 1 -0.000576531 0.000240011 -0.001143966 22 6 0.008239619 0.006039095 0.001191081 23 1 -0.000585734 -0.000238739 -0.001144431 ------------------------------------------------------------------- Cartesian Forces: Max 0.009550969 RMS 0.004097358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005756124 RMS 0.001406808 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 --- -0.04203 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 0.02358 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05451 0.05631 0.06218 0.06464 Eigenvalues --- 0.08239 0.08398 0.08866 0.09429 0.11210 Eigenvalues --- 0.11789 0.12182 0.12727 0.15492 0.16235 Eigenvalues --- 0.16923 0.18901 0.23092 0.23910 0.25534 Eigenvalues --- 0.26076 0.27577 0.28272 0.29836 0.30386 Eigenvalues --- 0.31002 0.32082 0.33290 0.33986 0.35158 Eigenvalues --- 0.35182 0.36041 0.36145 0.38789 0.38913 Eigenvalues --- 0.40714 0.40995 0.43291 Eigenvectors required to have negative eigenvalues: R7 R3 D73 D75 D78 1 0.55597 0.55563 -0.18266 0.18259 0.14317 D82 R17 D71 D69 D43 1 -0.14306 -0.13458 -0.11441 0.11437 -0.11014 RFO step: Lambda0=7.663134368D-04 Lambda=-3.68106108D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02750324 RMS(Int)= 0.00035308 Iteration 2 RMS(Cart)= 0.00034696 RMS(Int)= 0.00016622 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85711 0.00124 0.00000 0.00508 0.00512 2.86223 R2 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R3 4.22891 0.00082 0.00000 0.12755 0.12769 4.35660 R4 2.62411 0.00575 0.00000 -0.00471 -0.00484 2.61927 R5 2.85715 0.00124 0.00000 0.00504 0.00509 2.86223 R6 2.05818 -0.00013 0.00000 -0.00024 -0.00024 2.05795 R7 4.22689 0.00084 0.00000 0.12895 0.12908 4.35597 R8 2.62418 0.00576 0.00000 -0.00477 -0.00490 2.61928 R9 2.07891 -0.00229 0.00000 -0.00845 -0.00845 2.07045 R10 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R11 2.93270 0.00133 0.00000 0.01204 0.01197 2.94467 R12 4.35012 0.00153 0.00000 0.07357 0.07357 4.42369 R13 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R14 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R15 4.34908 0.00153 0.00000 0.07403 0.07402 4.42310 R16 2.03233 0.00088 0.00000 0.00284 0.00284 2.03517 R17 2.63027 0.00240 0.00000 -0.00822 -0.00780 2.62247 R18 2.64271 -0.00219 0.00000 -0.01145 -0.01145 2.63127 R19 2.03227 0.00089 0.00000 0.00290 0.00290 2.03517 R20 2.64264 -0.00220 0.00000 -0.01140 -0.01139 2.63125 R21 2.70705 -0.00401 0.00000 -0.01495 -0.01506 2.69199 R22 2.70699 -0.00400 0.00000 -0.01489 -0.01500 2.69199 R23 2.07566 -0.00056 0.00000 0.00031 0.00031 2.07597 R24 2.07267 -0.00059 0.00000 0.00199 0.00184 2.07451 R25 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R26 2.65536 -0.00453 0.00000 0.00386 0.00359 2.65895 R27 2.05462 0.00058 0.00000 0.00189 0.00189 2.05651 A1 2.01374 0.00020 0.00000 0.00478 0.00488 2.01862 A2 1.66296 -0.00130 0.00000 -0.02525 -0.02521 1.63775 A3 2.09884 -0.00030 0.00000 0.00088 0.00111 2.09995 A4 1.71634 0.00019 0.00000 0.01648 0.01671 1.73305 A5 2.09360 -0.00069 0.00000 -0.01171 -0.01214 2.08146 A6 1.69992 0.00291 0.00000 0.02270 0.02258 1.72250 A7 2.01365 0.00020 0.00000 0.00484 0.00494 2.01859 A8 1.66324 -0.00130 0.00000 -0.02546 -0.02542 1.63782 A9 2.09878 -0.00030 0.00000 0.00093 0.00117 2.09995 A10 1.71645 0.00019 0.00000 0.01627 0.01650 1.73295 A11 2.09340 -0.00068 0.00000 -0.01154 -0.01196 2.08144 A12 1.70037 0.00291 0.00000 0.02240 0.02227 1.72264 A13 1.92199 -0.00001 0.00000 -0.00743 -0.00719 1.91480 A14 1.87863 0.00009 0.00000 -0.00034 -0.00037 1.87826 A15 1.96754 -0.00039 0.00000 -0.00011 -0.00029 1.96725 A16 1.84411 -0.00013 0.00000 -0.00038 -0.00044 1.84367 A17 1.93721 0.00030 0.00000 0.01026 0.01013 1.94734 A18 1.90926 0.00015 0.00000 -0.00233 -0.00217 1.90709 A19 2.15127 0.00000 0.00000 0.00515 0.00498 2.15625 A20 1.96750 -0.00039 0.00000 -0.00008 -0.00026 1.96724 A21 1.92194 -0.00001 0.00000 -0.00739 -0.00714 1.91480 A22 1.87869 0.00009 0.00000 -0.00038 -0.00042 1.87827 A23 1.93718 0.00030 0.00000 0.01028 0.01014 1.94732 A24 1.90933 0.00015 0.00000 -0.00239 -0.00222 1.90711 A25 1.84411 -0.00013 0.00000 -0.00038 -0.00044 1.84367 A26 2.15167 0.00000 0.00000 0.00499 0.00481 2.15648 A27 1.53751 0.00144 0.00000 0.00811 0.00761 1.54512 A28 1.87233 -0.00033 0.00000 -0.00657 -0.00656 1.86577 A29 1.81119 0.00233 0.00000 0.03124 0.03117 1.84235 A30 2.26354 -0.00235 0.00000 -0.03634 -0.03616 2.22739 A31 1.97478 0.00160 0.00000 0.02141 0.02094 1.99572 A32 1.90420 -0.00095 0.00000 -0.00056 -0.00080 1.90340 A33 1.87213 -0.00033 0.00000 -0.00642 -0.00640 1.86573 A34 1.53704 0.00144 0.00000 0.00848 0.00799 1.54503 A35 1.81100 0.00233 0.00000 0.03144 0.03137 1.84237 A36 2.26386 -0.00235 0.00000 -0.03662 -0.03644 2.22742 A37 1.90432 -0.00095 0.00000 -0.00066 -0.00091 1.90342 A38 1.97483 0.00161 0.00000 0.02142 0.02092 1.99575 A39 1.87004 0.00008 0.00000 -0.00305 -0.00321 1.86684 A40 1.87002 0.00008 0.00000 -0.00303 -0.00319 1.86683 A41 1.87257 0.00166 0.00000 0.00329 0.00295 1.87552 A42 1.90586 0.00048 0.00000 0.01020 0.01012 1.91598 A43 1.90544 -0.00010 0.00000 0.01092 0.01097 1.91641 A44 1.90593 0.00047 0.00000 0.01012 0.01004 1.91597 A45 1.90540 -0.00010 0.00000 0.01096 0.01100 1.91641 A46 1.96632 -0.00221 0.00000 -0.04337 -0.04334 1.92298 A47 1.06654 -0.00019 0.00000 -0.00779 -0.00787 1.05867 A48 1.81133 -0.00015 0.00000 -0.00288 -0.00287 1.80846 A49 1.81110 -0.00015 0.00000 -0.00275 -0.00274 1.80836 A50 2.10595 -0.00008 0.00000 -0.00657 -0.00680 2.09916 A51 2.06410 -0.00015 0.00000 0.00350 0.00337 2.06747 A52 2.09465 0.00001 0.00000 -0.00358 -0.00386 2.09080 A53 2.06413 -0.00014 0.00000 0.00347 0.00335 2.06748 A54 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A55 2.09463 0.00001 0.00000 -0.00355 -0.00383 2.09080 D1 -0.80349 -0.00059 0.00000 -0.01874 -0.01887 -0.82236 D2 1.19869 -0.00070 0.00000 -0.02323 -0.02329 1.17540 D3 -2.97739 -0.00069 0.00000 -0.02644 -0.02643 -3.00382 D4 0.97382 -0.00100 0.00000 -0.01202 -0.01194 0.96188 D5 2.97601 -0.00110 0.00000 -0.01651 -0.01637 2.95964 D6 -1.20008 -0.00110 0.00000 -0.01972 -0.01950 -1.21958 D7 2.74966 0.00157 0.00000 -0.00062 -0.00064 2.74903 D8 -1.53133 0.00146 0.00000 -0.00511 -0.00506 -1.53640 D9 0.57577 0.00147 0.00000 -0.00832 -0.00820 0.56757 D10 1.12047 0.00101 0.00000 0.01172 0.01148 1.13196 D11 -2.87252 -0.00103 0.00000 -0.02573 -0.02588 -2.89840 D12 -0.89380 0.00115 0.00000 0.00067 0.00066 -0.89314 D13 -3.12674 0.00097 0.00000 0.01422 0.01389 -3.11285 D14 -0.83655 -0.00107 0.00000 -0.02323 -0.02347 -0.86002 D15 1.14217 0.00111 0.00000 0.00318 0.00307 1.14524 D16 -0.99980 0.00104 0.00000 0.01183 0.01169 -0.98811 D17 1.29039 -0.00100 0.00000 -0.02563 -0.02567 1.26472 D18 -3.01407 0.00118 0.00000 0.00078 0.00087 -3.01320 D19 -0.60668 -0.00163 0.00000 0.00757 0.00746 -0.59922 D20 2.74005 -0.00045 0.00000 0.04458 0.04456 2.78461 D21 2.96523 0.00042 0.00000 0.02249 0.02221 2.98744 D22 0.02878 0.00160 0.00000 0.05950 0.05931 0.08809 D23 1.14834 -0.00143 0.00000 -0.00805 -0.00816 1.14017 D24 -1.78812 -0.00026 0.00000 0.02896 0.02894 -1.75918 D25 2.97816 0.00069 0.00000 0.02583 0.02582 3.00398 D26 0.80438 0.00059 0.00000 0.01805 0.01818 0.82255 D27 -1.19782 0.00069 0.00000 0.02254 0.02260 -1.17522 D28 1.20059 0.00109 0.00000 0.01944 0.01922 1.21982 D29 -0.97319 0.00099 0.00000 0.01166 0.01158 -0.96161 D30 -2.97539 0.00110 0.00000 0.01615 0.01601 -2.95938 D31 -0.57594 -0.00147 0.00000 0.00852 0.00840 -0.56754 D32 -2.74973 -0.00157 0.00000 0.00074 0.00076 -2.74897 D33 1.53126 -0.00146 0.00000 0.00523 0.00518 1.53645 D34 2.87241 0.00103 0.00000 0.02578 0.02592 2.89834 D35 -1.12070 -0.00101 0.00000 -0.01155 -0.01131 -1.13201 D36 0.89361 -0.00114 0.00000 -0.00054 -0.00053 0.89308 D37 0.83646 0.00107 0.00000 0.02329 0.02353 0.85999 D38 3.12654 -0.00097 0.00000 -0.01404 -0.01371 3.11283 D39 -1.14235 -0.00111 0.00000 -0.00303 -0.00292 -1.14527 D40 -1.29042 0.00100 0.00000 0.02562 0.02567 -1.26474 D41 0.99966 -0.00104 0.00000 -0.01171 -0.01156 0.98809 D42 3.01396 -0.00118 0.00000 -0.00070 -0.00078 3.01318 D43 -2.73996 0.00045 0.00000 -0.04468 -0.04466 -2.78463 D44 0.60695 0.00163 0.00000 -0.00778 -0.00765 0.59929 D45 -0.02965 -0.00159 0.00000 -0.05877 -0.05860 -0.08824 D46 -2.96593 -0.00041 0.00000 -0.02187 -0.02159 -2.98751 D47 1.78761 0.00026 0.00000 -0.02863 -0.02862 1.75899 D48 -1.14866 0.00144 0.00000 0.00827 0.00839 -1.14028 D49 -1.74726 -0.00017 0.00000 -0.02728 -0.02732 -1.77457 D50 2.51194 -0.00020 0.00000 -0.02304 -0.02315 2.48879 D51 0.44399 -0.00046 0.00000 -0.02544 -0.02567 0.41832 D52 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D53 2.16548 -0.00007 0.00000 -0.00202 -0.00193 2.16355 D54 -2.08952 0.00004 0.00000 0.00206 0.00211 -2.08741 D55 -2.16546 0.00007 0.00000 0.00191 0.00182 -2.16364 D56 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D57 2.02813 0.00011 0.00000 0.00408 0.00403 2.03217 D58 2.08957 -0.00004 0.00000 -0.00219 -0.00223 2.08733 D59 -2.02821 -0.00011 0.00000 -0.00410 -0.00406 -2.03227 D60 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D61 -0.48445 0.00060 0.00000 0.03146 0.03145 -0.45300 D62 1.23138 0.00047 0.00000 0.02849 0.02849 1.25987 D63 1.74699 0.00017 0.00000 0.02749 0.02752 1.77451 D64 -0.44414 0.00046 0.00000 0.02556 0.02578 -0.41836 D65 -2.51216 0.00020 0.00000 0.02321 0.02332 -2.48884 D66 0.48455 -0.00060 0.00000 -0.03153 -0.03151 0.45304 D67 -1.23167 -0.00047 0.00000 -0.02834 -0.02834 -1.26001 D68 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00002 D69 -1.78450 -0.00053 0.00000 0.01226 0.01223 -1.77227 D70 1.95134 0.00209 0.00000 0.03287 0.03269 1.98403 D71 1.78536 0.00053 0.00000 -0.01295 -0.01291 1.77245 D72 0.00076 0.00000 0.00000 -0.00061 -0.00060 0.00016 D73 -2.54658 0.00262 0.00000 0.02000 0.01986 -2.52672 D74 -1.95140 -0.00209 0.00000 -0.03276 -0.03259 -1.98399 D75 2.54718 -0.00262 0.00000 -0.02042 -0.02028 2.52690 D76 -0.00016 0.00000 0.00000 0.00018 0.00018 0.00002 D77 -1.94271 0.00020 0.00000 0.01919 0.01912 -1.92359 D78 2.70210 -0.00288 0.00000 -0.00969 -0.01020 2.69191 D79 0.04888 0.00057 0.00000 0.02674 0.02676 0.07564 D80 1.94270 -0.00021 0.00000 -0.01926 -0.01918 1.92353 D81 -0.04863 -0.00057 0.00000 -0.02703 -0.02705 -0.07568 D82 -2.70271 0.00288 0.00000 0.01012 0.01064 -2.69206 D83 -0.07782 -0.00102 0.00000 -0.04307 -0.04324 -0.12106 D84 -2.14145 -0.00278 0.00000 -0.06247 -0.06253 -2.20398 D85 1.98497 -0.00027 0.00000 -0.02232 -0.02234 1.96263 D86 0.07772 0.00102 0.00000 0.04318 0.04335 0.12107 D87 2.14131 0.00278 0.00000 0.06263 0.06270 2.20400 D88 -1.98509 0.00027 0.00000 0.02245 0.02247 -1.96262 D89 -1.57186 -0.00082 0.00000 -0.00372 -0.00369 -1.57554 D90 -0.47017 -0.00106 0.00000 -0.01267 -0.01271 -0.48287 D91 0.47024 0.00106 0.00000 0.01265 0.01269 0.48293 D92 1.57192 0.00082 0.00000 0.00370 0.00367 1.57560 D93 2.59082 0.00012 0.00000 0.00443 0.00446 2.59528 D94 -2.59068 -0.00012 0.00000 -0.00453 -0.00456 -2.59524 D95 -0.00015 0.00000 0.00000 0.00010 0.00010 -0.00006 D96 2.93768 -0.00118 0.00000 -0.03703 -0.03719 2.90048 D97 -2.93780 0.00118 0.00000 0.03713 0.03729 -2.90052 D98 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.005756 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.117698 0.001800 NO RMS Displacement 0.027462 0.001200 NO Predicted change in Energy=-1.619751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005146 -0.097146 0.013856 2 6 0 0.004355 2.630848 0.015334 3 6 0 -0.443778 0.486879 1.337290 4 1 0 -1.426745 0.083560 1.604739 5 1 0 0.245945 0.124062 2.111967 6 6 0 -0.444256 2.045133 1.338130 7 1 0 -1.427492 2.447543 1.605959 8 1 0 0.245203 2.407556 2.113224 9 1 0 -0.104397 3.709891 -0.083667 10 1 0 -0.103083 -1.176126 -0.086382 11 6 0 -1.896859 1.961064 -1.102776 12 1 0 -1.620724 2.619016 -1.909439 13 6 0 -1.896599 0.573314 -1.103634 14 1 0 -1.620094 -0.083564 -1.911046 15 8 0 -2.963362 2.415018 -0.331225 16 8 0 -2.962937 0.117991 -0.332678 17 6 0 -3.580551 1.266030 0.241673 18 1 0 -4.654225 1.265975 0.009177 19 1 0 -3.428522 1.265371 1.328877 20 6 0 0.946125 1.971070 -0.758571 21 1 0 1.511443 2.512382 -1.514682 22 6 0 0.946510 0.564014 -0.759359 23 1 0 1.512139 0.023851 -1.516059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.727995 0.000000 3 C 1.514628 2.558319 0.000000 4 H 2.147993 3.326098 1.095636 0.000000 5 H 2.123438 3.276922 1.098853 1.748374 0.000000 6 C 2.558325 1.514629 1.558255 2.210008 2.183052 7 H 3.326062 2.147993 2.209995 2.363983 2.907748 8 H 3.276967 2.123443 2.183064 2.907736 2.283495 9 H 3.809861 1.089018 3.538658 4.213026 4.219208 10 H 1.089017 3.809848 2.215514 2.489735 2.577799 11 C 3.016740 2.305080 3.199779 3.328162 4.277939 12 H 3.704059 2.519082 4.058628 4.337696 5.087333 13 C 2.305414 3.016482 2.841878 2.792115 3.890040 14 H 2.519293 3.703756 3.501544 3.525061 4.439577 15 O 3.904112 2.995668 3.584685 3.397770 4.638676 16 O 2.995979 3.903894 3.044838 2.472783 4.034012 17 C 3.842835 3.842591 3.412741 2.809816 4.409554 18 H 4.854674 4.854408 4.483161 3.789531 5.453196 19 H 3.921200 3.921041 3.084609 2.340916 3.926515 20 C 2.399917 1.386063 2.920152 3.844273 3.484491 21 H 3.378609 2.150883 4.007405 4.925739 4.523068 22 C 1.386059 2.399919 2.516901 3.384100 2.988121 23 H 2.150885 3.378612 3.490216 4.287188 3.843939 6 7 8 9 10 6 C 0.000000 7 H 1.095636 0.000000 8 H 1.098852 1.748379 0.000000 9 H 2.215497 2.489767 2.577718 0.000000 10 H 3.538664 4.212963 4.219283 4.886018 0.000000 11 C 2.841680 2.791812 3.889787 2.703682 3.754018 12 H 3.501446 3.524878 4.439394 2.612029 4.475475 13 C 3.199650 3.327866 4.277843 3.753722 2.704079 14 H 4.058459 4.337387 5.087216 4.475148 2.612358 15 O 3.044578 2.472375 4.033644 3.148279 4.597550 16 O 3.584583 3.397458 4.638612 4.597282 3.148677 17 C 3.412560 2.809433 4.409330 4.261684 4.261987 18 H 4.482972 3.789145 5.452946 5.165489 5.165838 19 H 3.084470 2.340603 3.926327 4.361280 4.361469 20 C 2.516903 3.384093 2.988147 2.140699 3.384895 21 H 3.490217 4.287184 3.843963 2.468354 4.272216 22 C 2.920172 3.844255 3.484568 3.384894 2.140708 23 H 4.007426 4.925720 4.523149 4.272216 2.468372 11 12 13 14 15 11 C 0.000000 12 H 1.076966 0.000000 13 C 1.387750 2.215925 0.000000 14 H 2.215943 2.702580 1.076967 0.000000 15 O 1.392406 2.082079 2.264172 3.247016 0.000000 16 O 2.264176 3.246974 1.392398 2.082090 2.297028 17 C 2.263942 3.209171 2.263935 3.209205 1.424538 18 H 3.053302 3.835875 3.053298 3.835943 2.072484 19 H 2.956842 3.948060 2.956830 3.948055 2.072197 20 C 2.863763 2.886702 3.186514 3.483562 3.957753 21 H 3.477089 3.158746 3.942549 4.086878 4.629680 22 C 3.186602 3.483735 2.863892 2.886728 4.347024 23 H 3.942698 4.087109 3.477283 3.158867 5.210722 16 17 18 19 20 16 O 0.000000 17 C 1.424542 0.000000 18 H 2.072483 1.098557 0.000000 19 H 2.072201 1.097783 1.801099 0.000000 20 C 4.346960 4.689176 5.696536 4.898264 0.000000 21 H 5.210598 5.528705 6.472337 5.834734 1.088259 22 C 3.957875 4.689262 5.696633 4.898320 1.407056 23 H 4.629856 5.528845 6.472500 5.834824 2.164676 21 22 23 21 H 0.000000 22 C 2.164671 0.000000 23 H 2.488532 1.088259 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 1.183736 -1.363995 0.082436 2 6 0 1.183376 1.364000 0.082684 3 6 0 0.771286 -0.779298 1.417393 4 1 0 -0.204050 -1.182343 1.711831 5 1 0 1.481902 -1.141871 2.173069 6 6 0 0.771055 0.778956 1.417531 7 1 0 -0.204425 1.181641 1.711986 8 1 0 1.481522 1.141624 2.173298 9 1 0 1.072110 2.443014 -0.013799 10 1 0 1.072649 -2.443004 -0.014307 11 6 0 -0.747825 0.694003 -0.982664 12 1 0 -0.493777 1.351545 -1.796884 13 6 0 -0.747786 -0.693747 -0.982892 14 1 0 -0.493579 -1.351036 -1.797268 15 8 0 -1.792745 1.148474 -0.182420 16 8 0 -1.792690 -1.148554 -0.182830 17 6 0 -2.394188 -0.000157 0.407683 18 1 0 -3.473822 -0.000151 0.204662 19 1 0 -2.212458 -0.000345 1.490320 20 6 0 2.103517 0.703722 -0.716405 21 1 0 2.648006 1.244603 -1.487954 22 6 0 2.103679 -0.703334 -0.716558 23 1 0 2.648307 -1.243929 -1.488208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097583 1.0247683 0.9593598 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 652.1133746278 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= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000145 -0.005298 0.000047 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -500.488547269 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 -0.000986769 -0.000055673 -0.000515308 2 6 -0.000987949 0.000062818 -0.000509759 3 6 0.000469351 0.000034949 0.000445072 4 1 0.000229697 -0.000221345 -0.000408736 5 1 -0.000004789 0.000011936 0.000041810 6 6 0.000467940 -0.000037290 0.000447633 7 1 0.000233339 0.000224589 -0.000407734 8 1 -0.000004596 -0.000013777 0.000041285 9 1 0.000295894 0.000081657 0.000328490 10 1 0.000295887 -0.000081744 0.000328350 11 6 0.000535135 0.001375405 0.001107940 12 1 -0.000289400 -0.000355279 -0.000552166 13 6 0.000530082 -0.001380681 0.001106109 14 1 -0.000289674 0.000356213 -0.000549141 15 8 -0.001350838 -0.000040783 -0.000356840 16 8 -0.001347458 0.000041159 -0.000353453 17 6 -0.000131108 -0.000001294 -0.000641444 18 1 -0.000049419 -0.000000303 0.000214494 19 1 -0.000253252 -0.000000647 0.000344539 20 6 0.001320769 -0.000251707 -0.000005455 21 1 0.000003102 -0.000008770 -0.000052268 22 6 0.001312442 0.000251525 0.000000289 23 1 0.000001613 0.000009043 -0.000053707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380681 RMS 0.000541996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013333 RMS 0.000248452 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03318 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05275 Eigenvalues --- 0.05293 0.05448 0.05470 0.06222 0.06463 Eigenvalues --- 0.08230 0.08347 0.08869 0.09355 0.11191 Eigenvalues --- 0.11771 0.12154 0.12715 0.15484 0.16225 Eigenvalues --- 0.16914 0.18890 0.23045 0.23904 0.25520 Eigenvalues --- 0.26044 0.27575 0.28252 0.29813 0.30386 Eigenvalues --- 0.30983 0.32070 0.33291 0.33979 0.35158 Eigenvalues --- 0.35182 0.36040 0.36144 0.38789 0.38912 Eigenvalues --- 0.40706 0.40978 0.43202 Eigenvectors required to have negative eigenvalues: R7 R3 D73 D75 D78 1 0.55817 0.55801 -0.17996 0.17996 0.14542 D82 R17 D69 D71 D19 1 -0.14542 -0.13258 0.11205 -0.11198 0.10536 RFO step: Lambda0=3.123118582D-06 Lambda=-2.22856288D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855580 RMS(Int)= 0.00007642 Iteration 2 RMS(Cart)= 0.00006840 RMS(Int)= 0.00004340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R2 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R3 4.35660 0.00064 0.00000 0.02314 0.02316 4.37976 R4 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R5 2.86223 0.00009 0.00000 0.00074 0.00070 2.86294 R6 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R7 4.35597 0.00064 0.00000 0.02362 0.02365 4.37962 R8 2.61928 0.00101 0.00000 0.00046 0.00045 2.61973 R9 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R10 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R11 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R12 4.42369 0.00052 0.00000 -0.00040 -0.00042 4.42327 R13 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R14 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R15 4.42310 0.00052 0.00000 0.00007 0.00006 4.42316 R16 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R17 2.62247 0.00089 0.00000 0.00197 0.00205 2.62452 R18 2.63127 0.00053 0.00000 0.00102 0.00108 2.63235 R19 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R20 2.63125 0.00052 0.00000 0.00104 0.00110 2.63235 R21 2.69199 -0.00013 0.00000 0.00080 0.00077 2.69275 R22 2.69199 -0.00013 0.00000 0.00078 0.00075 2.69274 R23 2.07597 0.00000 0.00000 -0.00088 -0.00088 2.07509 R24 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R25 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R26 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R27 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 A1 2.01862 0.00000 0.00000 -0.00184 -0.00183 2.01679 A2 1.63775 -0.00025 0.00000 -0.00359 -0.00361 1.63415 A3 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A4 1.73305 0.00002 0.00000 0.00628 0.00627 1.73932 A5 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08076 A6 1.72250 0.00058 0.00000 0.00444 0.00445 1.72695 A7 2.01859 0.00000 0.00000 -0.00181 -0.00180 2.01679 A8 1.63782 -0.00025 0.00000 -0.00364 -0.00366 1.63416 A9 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A10 1.73295 0.00002 0.00000 0.00630 0.00630 1.73925 A11 2.08144 -0.00005 0.00000 -0.00064 -0.00068 2.08077 A12 1.72264 0.00058 0.00000 0.00431 0.00433 1.72697 A13 1.91480 0.00000 0.00000 -0.00490 -0.00493 1.90987 A14 1.87826 -0.00003 0.00000 0.00158 0.00160 1.87986 A15 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A16 1.84367 0.00003 0.00000 0.00028 0.00029 1.84395 A17 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94986 A18 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A19 2.15625 0.00021 0.00000 -0.00150 -0.00153 2.15473 A20 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A21 1.91480 0.00000 0.00000 -0.00491 -0.00494 1.90986 A22 1.87827 -0.00003 0.00000 0.00158 0.00159 1.87986 A23 1.94732 -0.00006 0.00000 0.00254 0.00254 1.94986 A24 1.90711 0.00000 0.00000 0.00002 0.00001 1.90712 A25 1.84367 0.00003 0.00000 0.00027 0.00028 1.84396 A26 2.15648 0.00021 0.00000 -0.00169 -0.00172 2.15476 A27 1.54512 0.00016 0.00000 -0.00009 -0.00013 1.54499 A28 1.86577 -0.00010 0.00000 -0.00145 -0.00146 1.86431 A29 1.84235 0.00054 0.00000 0.01944 0.01948 1.86183 A30 2.22739 -0.00023 0.00000 -0.00790 -0.00790 2.21948 A31 1.99572 0.00010 0.00000 -0.00077 -0.00084 1.99488 A32 1.90340 -0.00017 0.00000 -0.00079 -0.00091 1.90250 A33 1.86573 -0.00010 0.00000 -0.00143 -0.00143 1.86429 A34 1.54503 0.00015 0.00000 0.00001 -0.00003 1.54500 A35 1.84237 0.00054 0.00000 0.01946 0.01950 1.86187 A36 2.22742 -0.00024 0.00000 -0.00794 -0.00794 2.21948 A37 1.90342 -0.00017 0.00000 -0.00081 -0.00092 1.90249 A38 1.99575 0.00010 0.00000 -0.00081 -0.00087 1.99487 A39 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A40 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A41 1.87552 0.00038 0.00000 -0.00165 -0.00188 1.87364 A42 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A43 1.91641 -0.00023 0.00000 0.00258 0.00269 1.91910 A44 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A45 1.91641 -0.00023 0.00000 0.00258 0.00270 1.91911 A46 1.92298 0.00018 0.00000 -0.00302 -0.00308 1.91990 A47 1.05867 -0.00018 0.00000 0.00265 0.00264 1.06131 A48 1.80846 0.00013 0.00000 0.01427 0.01423 1.82269 A49 1.80836 0.00013 0.00000 0.01434 0.01430 1.82266 A50 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A51 2.06747 -0.00011 0.00000 0.00027 0.00026 2.06774 A52 2.09080 0.00001 0.00000 -0.00064 -0.00063 2.09016 A53 2.06748 -0.00010 0.00000 0.00027 0.00026 2.06774 A54 2.09917 0.00007 0.00000 0.00009 0.00009 2.09926 A55 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 D1 -0.82236 -0.00014 0.00000 -0.00829 -0.00829 -0.83065 D2 1.17540 -0.00012 0.00000 -0.00962 -0.00962 1.16578 D3 -3.00382 -0.00011 0.00000 -0.00820 -0.00819 -3.01201 D4 0.96188 -0.00025 0.00000 -0.00337 -0.00339 0.95849 D5 2.95964 -0.00023 0.00000 -0.00470 -0.00471 2.95493 D6 -1.21958 -0.00022 0.00000 -0.00328 -0.00329 -1.22287 D7 2.74903 0.00025 0.00000 -0.00048 -0.00049 2.74854 D8 -1.53640 0.00027 0.00000 -0.00181 -0.00182 -1.53821 D9 0.56757 0.00029 0.00000 -0.00039 -0.00039 0.56718 D10 1.13196 0.00004 0.00000 0.00114 0.00113 1.13308 D11 -2.89840 -0.00017 0.00000 -0.00763 -0.00765 -2.90605 D12 -0.89314 0.00003 0.00000 -0.00651 -0.00651 -0.89964 D13 -3.11285 -0.00001 0.00000 -0.00054 -0.00056 -3.11341 D14 -0.86002 -0.00022 0.00000 -0.00931 -0.00934 -0.86935 D15 1.14524 -0.00002 0.00000 -0.00819 -0.00819 1.13705 D16 -0.98811 0.00011 0.00000 0.00179 0.00179 -0.98632 D17 1.26472 -0.00010 0.00000 -0.00698 -0.00698 1.25774 D18 -3.01320 0.00010 0.00000 -0.00586 -0.00584 -3.01904 D19 -0.59922 -0.00025 0.00000 0.00042 0.00042 -0.59880 D20 2.78461 -0.00015 0.00000 0.00184 0.00184 2.78646 D21 2.98744 0.00015 0.00000 0.00878 0.00878 2.99622 D22 0.08809 0.00025 0.00000 0.01020 0.01020 0.09829 D23 1.14017 -0.00022 0.00000 -0.00125 -0.00126 1.13892 D24 -1.75918 -0.00012 0.00000 0.00017 0.00016 -1.75901 D25 3.00398 0.00011 0.00000 0.00801 0.00801 3.01199 D26 0.82255 0.00014 0.00000 0.00806 0.00807 0.83062 D27 -1.17522 0.00012 0.00000 0.00941 0.00941 -1.16581 D28 1.21982 0.00022 0.00000 0.00309 0.00310 1.22292 D29 -0.96161 0.00025 0.00000 0.00314 0.00316 -0.95845 D30 -2.95938 0.00023 0.00000 0.00449 0.00450 -2.95488 D31 -0.56754 -0.00028 0.00000 0.00037 0.00037 -0.56717 D32 -2.74897 -0.00025 0.00000 0.00043 0.00044 -2.74853 D33 1.53645 -0.00027 0.00000 0.00177 0.00177 1.53822 D34 2.89834 0.00017 0.00000 0.00769 0.00771 2.90605 D35 -1.13201 -0.00004 0.00000 -0.00108 -0.00107 -1.13308 D36 0.89308 -0.00003 0.00000 0.00657 0.00656 0.89964 D37 0.85999 0.00022 0.00000 0.00934 0.00937 0.86936 D38 3.11283 0.00001 0.00000 0.00057 0.00059 3.11342 D39 -1.14527 0.00002 0.00000 0.00822 0.00822 -1.13705 D40 -1.26474 0.00010 0.00000 0.00701 0.00701 -1.25773 D41 0.98809 -0.00011 0.00000 -0.00176 -0.00176 0.98633 D42 3.01318 -0.00010 0.00000 0.00588 0.00587 3.01905 D43 -2.78463 0.00015 0.00000 -0.00182 -0.00183 -2.78646 D44 0.59929 0.00025 0.00000 -0.00049 -0.00049 0.59880 D45 -0.08824 -0.00025 0.00000 -0.01001 -0.01001 -0.09826 D46 -2.98751 -0.00015 0.00000 -0.00868 -0.00867 -2.99618 D47 1.75899 0.00012 0.00000 -0.00002 -0.00002 1.75897 D48 -1.14028 0.00022 0.00000 0.00132 0.00132 -1.13895 D49 -1.77457 -0.00015 0.00000 -0.00486 -0.00482 -1.77940 D50 2.48879 -0.00013 0.00000 -0.00448 -0.00446 2.48433 D51 0.41832 -0.00011 0.00000 -0.00604 -0.00602 0.41230 D52 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 D53 2.16355 0.00000 0.00000 -0.00413 -0.00416 2.15939 D54 -2.08741 0.00000 0.00000 -0.00230 -0.00231 -2.08972 D55 -2.16364 0.00000 0.00000 0.00420 0.00423 -2.15941 D56 -0.00006 0.00000 0.00000 0.00005 0.00004 -0.00001 D57 2.03217 0.00000 0.00000 0.00188 0.00189 2.03406 D58 2.08733 0.00000 0.00000 0.00236 0.00238 2.08971 D59 -2.03227 0.00000 0.00000 -0.00179 -0.00181 -2.03408 D60 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D61 -0.45300 0.00013 0.00000 0.00673 0.00670 -0.44630 D62 1.25987 0.00019 0.00000 0.01617 0.01618 1.27605 D63 1.77451 0.00015 0.00000 0.00491 0.00488 1.77939 D64 -0.41836 0.00011 0.00000 0.00608 0.00605 -0.41230 D65 -2.48884 0.00013 0.00000 0.00453 0.00451 -2.48434 D66 0.45304 -0.00014 0.00000 -0.00676 -0.00673 0.44630 D67 -1.26001 -0.00019 0.00000 -0.01608 -0.01609 -1.27611 D68 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D69 -1.77227 -0.00001 0.00000 0.00489 0.00490 -1.76737 D70 1.98403 0.00049 0.00000 0.02150 0.02151 2.00554 D71 1.77245 0.00001 0.00000 -0.00507 -0.00509 1.76737 D72 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D73 -2.52672 0.00050 0.00000 0.01644 0.01644 -2.51028 D74 -1.98399 -0.00049 0.00000 -0.02151 -0.02152 -2.00551 D75 2.52690 -0.00050 0.00000 -0.01660 -0.01660 2.51030 D76 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D77 -1.92359 0.00006 0.00000 0.01617 0.01612 -1.90748 D78 2.69191 -0.00041 0.00000 0.00716 0.00713 2.69903 D79 0.07564 0.00013 0.00000 0.02398 0.02399 0.09963 D80 1.92353 -0.00006 0.00000 -0.01615 -0.01610 1.90743 D81 -0.07568 -0.00013 0.00000 -0.02399 -0.02400 -0.09968 D82 -2.69206 0.00041 0.00000 -0.00702 -0.00699 -2.69905 D83 -0.12106 -0.00025 0.00000 -0.03839 -0.03841 -0.15947 D84 -2.20398 -0.00038 0.00000 -0.03703 -0.03698 -2.24096 D85 1.96263 -0.00043 0.00000 -0.03480 -0.03476 1.92787 D86 0.12107 0.00025 0.00000 0.03839 0.03842 0.15949 D87 2.20400 0.00038 0.00000 0.03703 0.03698 2.24098 D88 -1.96262 0.00043 0.00000 0.03481 0.03477 -1.92785 D89 -1.57554 -0.00002 0.00000 -0.00403 -0.00402 -1.57957 D90 -0.48287 -0.00017 0.00000 0.00294 0.00307 -0.47980 D91 0.48293 0.00017 0.00000 -0.00295 -0.00308 0.47984 D92 1.57560 0.00002 0.00000 0.00402 0.00401 1.57961 D93 2.59528 0.00007 0.00000 -0.00348 -0.00355 2.59173 D94 -2.59524 -0.00007 0.00000 0.00348 0.00355 -2.59169 D95 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 D96 2.90048 -0.00009 0.00000 -0.00125 -0.00125 2.89923 D97 -2.90052 0.00009 0.00000 0.00128 0.00128 -2.89923 D98 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.043322 0.001800 NO RMS Displacement 0.008542 0.001200 NO Predicted change in Energy=-1.117172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011710 -0.098030 0.015280 2 6 0 0.011045 2.631831 0.016839 3 6 0 -0.438642 0.486823 1.338293 4 1 0 -1.421939 0.081040 1.600224 5 1 0 0.248420 0.123885 2.115368 6 6 0 -0.439025 2.045247 1.339181 7 1 0 -1.422522 2.450254 1.601562 8 1 0 0.247854 2.407634 2.116674 9 1 0 -0.091205 3.712021 -0.077021 10 1 0 -0.089987 -1.178167 -0.079796 11 6 0 -1.905363 1.961550 -1.100902 12 1 0 -1.626312 2.612908 -1.912306 13 6 0 -1.905064 0.572715 -1.101713 14 1 0 -1.625734 -0.077570 -1.913882 15 8 0 -2.986287 2.414503 -0.348023 16 8 0 -2.985817 0.118421 -0.349395 17 6 0 -3.592216 1.265983 0.238674 18 1 0 -4.669816 1.265888 0.027522 19 1 0 -3.421934 1.265370 1.324124 20 6 0 0.953589 1.971597 -0.756166 21 1 0 1.518976 2.512328 -1.512719 22 6 0 0.953932 0.563546 -0.756970 23 1 0 1.519580 0.023956 -1.514142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729862 0.000000 3 C 1.515003 2.559203 0.000000 4 H 2.144636 3.326723 1.095509 0.000000 5 H 2.125006 3.278713 1.098919 1.748515 0.000000 6 C 2.559202 1.515002 1.558425 2.211871 2.183273 7 H 3.326720 2.144629 2.211876 2.369214 2.909989 8 H 3.278716 2.125006 2.183270 2.909977 2.283749 9 H 3.812559 1.089071 3.539171 4.215213 4.218605 10 H 1.089071 3.812562 2.214662 2.486396 2.574608 11 C 3.027029 2.317595 3.205584 3.326575 4.284879 12 H 3.707815 2.530395 4.061674 4.334742 5.092348 13 C 2.317670 3.026977 2.848052 2.788479 3.897249 14 H 2.530475 3.707774 3.507758 3.523582 4.448358 15 O 3.928461 3.027269 3.612494 3.418758 4.666750 16 O 3.027376 3.928428 3.077680 2.499626 4.066372 17 C 3.859886 3.859824 3.429473 2.822767 4.424573 18 H 4.876178 4.876103 4.497544 3.798153 5.463727 19 H 3.919419 3.919382 3.083240 2.340694 3.924353 20 C 2.401171 1.386302 2.920551 3.843164 3.486690 21 H 3.379438 2.151205 4.007893 4.924485 4.525703 22 C 1.386303 2.401170 2.516998 3.381411 2.990214 23 H 2.151205 3.379437 3.490740 4.284281 3.846970 6 7 8 9 10 6 C 0.000000 7 H 1.095509 0.000000 8 H 1.098918 1.748517 0.000000 9 H 2.214665 2.486383 2.574623 0.000000 10 H 3.539170 4.215217 4.218600 4.890189 0.000000 11 C 2.848010 2.788419 3.897196 2.720966 3.767767 12 H 3.507714 3.523529 4.448293 2.633035 4.482258 13 C 3.205555 3.326514 4.284857 3.767668 2.721103 14 H 4.061656 4.334690 5.092343 4.482169 2.633192 15 O 3.077589 2.499504 4.066257 3.184100 4.622529 16 O 3.612493 3.418709 4.666758 4.622438 3.184282 17 C 3.429429 2.822682 4.424521 4.282504 4.282628 18 H 4.497494 3.798058 5.463664 5.192126 5.192279 19 H 3.083210 2.340634 3.924314 4.363835 4.363913 20 C 2.516998 3.381405 2.990217 2.140540 3.386375 21 H 3.490740 4.284274 3.846973 2.468436 4.273380 22 C 2.920551 3.843160 3.486695 3.386376 2.140536 23 H 4.007893 4.924480 4.525708 4.273380 2.468431 11 12 13 14 15 11 C 0.000000 12 H 1.077271 0.000000 13 C 1.388835 2.212951 0.000000 14 H 2.212948 2.690479 1.077272 0.000000 15 O 1.392979 2.082277 2.264791 3.242445 0.000000 16 O 2.264789 3.242439 1.392980 2.082272 2.296083 17 C 2.263570 3.210249 2.263568 3.210247 1.424943 18 H 3.065858 3.852313 3.065863 3.852320 2.072347 19 H 2.943706 3.938857 2.943697 3.938846 2.075180 20 C 2.879680 2.898936 3.201276 3.491747 3.985646 21 H 3.492713 3.172163 3.956649 4.093617 4.654404 22 C 3.201292 3.491754 2.879720 2.898991 4.372483 23 H 3.956675 4.093635 3.492766 3.172238 5.232341 16 17 18 19 20 16 O 0.000000 17 C 1.424937 0.000000 18 H 2.072342 1.098093 0.000000 19 H 2.075177 1.098725 1.799552 0.000000 20 C 4.372488 4.706585 5.721441 4.896076 0.000000 21 H 5.232330 5.544821 6.498238 5.832252 1.088313 22 C 3.985709 4.706611 5.721473 4.896091 1.408051 23 H 4.654477 5.544858 6.498288 5.832274 2.165220 21 22 23 21 H 0.000000 22 C 2.165221 0.000000 23 H 2.488373 1.088313 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 1.194080 -1.364931 0.079451 2 6 0 1.193996 1.364931 0.079500 3 6 0 0.787486 -0.779249 1.416198 4 1 0 -0.186767 -1.184678 1.710473 5 1 0 1.499600 -1.141901 2.170519 6 6 0 0.787434 0.779176 1.416224 7 1 0 -0.186848 1.184536 1.710501 8 1 0 1.499520 1.141848 2.170562 9 1 0 1.088930 2.445091 -0.011560 10 1 0 1.089110 -2.445098 -0.011632 11 6 0 -0.758179 0.694437 -0.974395 12 1 0 -0.505771 1.345286 -1.794881 13 6 0 -0.758175 -0.694399 -0.974436 14 1 0 -0.505765 -1.345193 -1.794966 15 8 0 -1.813735 1.148036 -0.186715 16 8 0 -1.813755 -1.148047 -0.186814 17 6 0 -2.400313 -0.000030 0.420189 18 1 0 -3.484260 -0.000014 0.244501 19 1 0 -2.194514 -0.000078 1.499468 20 6 0 2.110546 0.704069 -0.723639 21 1 0 2.650913 1.244262 -1.498636 22 6 0 2.110589 -0.703982 -0.723665 23 1 0 2.650989 -1.244111 -1.498683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093526 1.0139416 0.9497335 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 650.6369418101 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000053 -0.002106 0.000022 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -500.488665605 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 0.000352353 0.000045556 -0.000025518 2 6 0.000350210 -0.000045434 -0.000026717 3 6 -0.000000636 0.000014840 0.000014724 4 1 -0.000010357 0.000088933 0.000076335 5 1 0.000023647 0.000003342 -0.000048227 6 6 -0.000000129 -0.000013944 0.000016038 7 1 -0.000009331 -0.000089663 0.000076814 8 1 0.000023540 -0.000002917 -0.000048254 9 1 -0.000033241 -0.000005922 0.000012228 10 1 -0.000035675 0.000006155 0.000010485 11 6 -0.000279917 -0.000244887 0.000054381 12 1 0.000050470 0.000006361 0.000045323 13 6 -0.000282914 0.000244234 0.000050850 14 1 0.000052048 -0.000006568 0.000046416 15 8 -0.000163756 -0.000157373 0.000208806 16 8 -0.000161086 0.000155161 0.000210853 17 6 -0.000091568 0.000001490 -0.000597977 18 1 0.000070075 -0.000000012 -0.000028615 19 1 0.000194480 0.000000348 -0.000110680 20 6 -0.000038468 0.000064562 0.000006649 21 1 0.000015584 0.000007110 0.000024484 22 6 -0.000041174 -0.000063976 0.000006994 23 1 0.000015845 -0.000007397 0.000024607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597977 RMS 0.000132284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321395 RMS 0.000061623 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05446 0.05484 0.06209 0.06462 Eigenvalues --- 0.08224 0.08325 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12712 0.15477 0.16218 Eigenvalues --- 0.16907 0.18876 0.22984 0.23901 0.25513 Eigenvalues --- 0.26026 0.27569 0.28225 0.29809 0.30386 Eigenvalues --- 0.30982 0.32067 0.33284 0.33973 0.35158 Eigenvalues --- 0.35181 0.36040 0.36144 0.38789 0.38912 Eigenvalues --- 0.40704 0.40970 0.43203 Eigenvectors required to have negative eigenvalues: R7 R3 D73 D75 D78 1 0.56355 0.56316 -0.17303 0.17296 0.14702 D82 R17 D69 D71 D19 1 -0.14696 -0.13295 0.11389 -0.11389 0.10520 RFO step: Lambda0=2.364080518D-06 Lambda=-7.90002043D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186164 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86321 R2 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R3 4.37976 0.00023 0.00000 -0.00235 -0.00235 4.37741 R4 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62015 R5 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 4.37962 0.00024 0.00000 -0.00240 -0.00240 4.37722 R8 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R9 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R10 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R11 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R12 4.42327 0.00003 0.00000 0.01170 0.01171 4.43498 R13 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R14 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R15 4.42316 0.00003 0.00000 0.01181 0.01181 4.43497 R16 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03577 R17 2.62452 -0.00016 0.00000 0.00067 0.00067 2.62519 R18 2.63235 -0.00001 0.00000 -0.00016 -0.00016 2.63219 R19 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R20 2.63235 -0.00001 0.00000 -0.00017 -0.00017 2.63218 R21 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R22 2.69274 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R23 2.07509 -0.00006 0.00000 -0.00016 -0.00016 2.07493 R24 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R25 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R26 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R27 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 A1 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A2 1.63415 -0.00006 0.00000 0.00082 0.00082 1.63497 A3 2.09934 0.00002 0.00000 -0.00031 -0.00031 2.09902 A4 1.73932 -0.00002 0.00000 0.00044 0.00044 1.73977 A5 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A6 1.72695 0.00007 0.00000 0.00045 0.00045 1.72740 A7 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A8 1.63416 -0.00006 0.00000 0.00085 0.00085 1.63501 A9 2.09934 0.00002 0.00000 -0.00033 -0.00033 2.09901 A10 1.73925 -0.00002 0.00000 0.00049 0.00049 1.73973 A11 2.08077 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A12 1.72697 0.00007 0.00000 0.00046 0.00046 1.72743 A13 1.90987 0.00000 0.00000 0.00060 0.00061 1.91048 A14 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A15 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A16 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A17 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A18 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A19 2.15473 0.00002 0.00000 0.00110 0.00109 2.15582 A20 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A21 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A22 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A23 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94904 A24 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A25 1.84396 0.00003 0.00000 0.00037 0.00037 1.84432 A26 2.15476 0.00002 0.00000 0.00105 0.00105 2.15581 A27 1.54499 -0.00007 0.00000 -0.00029 -0.00029 1.54469 A28 1.86431 -0.00002 0.00000 -0.00003 -0.00003 1.86427 A29 1.86183 0.00011 0.00000 0.00299 0.00299 1.86482 A30 2.21948 0.00003 0.00000 -0.00103 -0.00103 2.21846 A31 1.99488 -0.00001 0.00000 -0.00016 -0.00016 1.99472 A32 1.90250 -0.00002 0.00000 -0.00026 -0.00026 1.90223 A33 1.86429 -0.00001 0.00000 -0.00006 -0.00006 1.86423 A34 1.54500 -0.00007 0.00000 -0.00034 -0.00034 1.54466 A35 1.86187 0.00011 0.00000 0.00296 0.00296 1.86483 A36 2.21948 0.00003 0.00000 -0.00100 -0.00100 2.21848 A37 1.90249 -0.00002 0.00000 -0.00025 -0.00025 1.90224 A38 1.99487 -0.00001 0.00000 -0.00014 -0.00014 1.99473 A39 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86545 A40 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A41 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A42 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A43 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A44 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91617 A45 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91799 A46 1.91990 0.00011 0.00000 0.00079 0.00079 1.92069 A47 1.06131 -0.00005 0.00000 -0.00405 -0.00405 1.05727 A48 1.82269 0.00011 0.00000 0.00101 0.00101 1.82370 A49 1.82266 0.00011 0.00000 0.00105 0.00105 1.82370 A50 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A51 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06751 A52 2.09016 0.00002 0.00000 0.00029 0.00029 2.09046 A53 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06752 A54 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A55 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 D1 -0.83065 -0.00001 0.00000 -0.00130 -0.00130 -0.83195 D2 1.16578 0.00002 0.00000 -0.00066 -0.00066 1.16512 D3 -3.01201 0.00001 0.00000 -0.00057 -0.00057 -3.01258 D4 0.95849 -0.00006 0.00000 -0.00045 -0.00046 0.95803 D5 2.95493 -0.00003 0.00000 0.00018 0.00018 2.95511 D6 -1.22287 -0.00005 0.00000 0.00027 0.00027 -1.22259 D7 2.74854 -0.00001 0.00000 0.00052 0.00052 2.74905 D8 -1.53821 0.00002 0.00000 0.00115 0.00115 -1.53706 D9 0.56718 0.00000 0.00000 0.00124 0.00125 0.56842 D10 1.13308 0.00002 0.00000 -0.00011 -0.00011 1.13297 D11 -2.90605 0.00002 0.00000 -0.00131 -0.00131 -2.90736 D12 -0.89964 0.00000 0.00000 -0.00123 -0.00124 -0.90088 D13 -3.11341 -0.00001 0.00000 -0.00027 -0.00027 -3.11368 D14 -0.86935 -0.00001 0.00000 -0.00147 -0.00147 -0.87082 D15 1.13705 -0.00003 0.00000 -0.00139 -0.00139 1.13566 D16 -0.98632 0.00000 0.00000 -0.00005 -0.00005 -0.98637 D17 1.25774 0.00000 0.00000 -0.00125 -0.00125 1.25649 D18 -3.01904 -0.00002 0.00000 -0.00117 -0.00117 -3.02022 D19 -0.59880 0.00001 0.00000 -0.00132 -0.00132 -0.60012 D20 2.78646 0.00000 0.00000 -0.00211 -0.00211 2.78435 D21 2.99622 0.00000 0.00000 0.00065 0.00065 2.99687 D22 0.09829 -0.00001 0.00000 -0.00014 -0.00014 0.09816 D23 1.13892 -0.00002 0.00000 -0.00015 -0.00015 1.13877 D24 -1.75901 -0.00003 0.00000 -0.00093 -0.00093 -1.75995 D25 3.01199 -0.00001 0.00000 0.00057 0.00057 3.01256 D26 0.83062 0.00001 0.00000 0.00130 0.00130 0.83192 D27 -1.16581 -0.00002 0.00000 0.00066 0.00066 -1.16515 D28 1.22292 0.00005 0.00000 -0.00033 -0.00033 1.22258 D29 -0.95845 0.00006 0.00000 0.00039 0.00040 -0.95805 D30 -2.95488 0.00003 0.00000 -0.00024 -0.00024 -2.95512 D31 -0.56717 0.00000 0.00000 -0.00133 -0.00133 -0.56850 D32 -2.74853 0.00001 0.00000 -0.00060 -0.00060 -2.74913 D33 1.53822 -0.00002 0.00000 -0.00124 -0.00124 1.53698 D34 2.90605 -0.00002 0.00000 0.00133 0.00133 2.90738 D35 -1.13308 -0.00002 0.00000 0.00012 0.00012 -1.13296 D36 0.89964 0.00000 0.00000 0.00126 0.00126 0.90090 D37 0.86936 0.00001 0.00000 0.00149 0.00149 0.87084 D38 3.11342 0.00001 0.00000 0.00028 0.00028 3.11369 D39 -1.13705 0.00003 0.00000 0.00141 0.00141 -1.13564 D40 -1.25773 0.00000 0.00000 0.00126 0.00126 -1.25647 D41 0.98633 0.00000 0.00000 0.00005 0.00005 0.98638 D42 3.01905 0.00002 0.00000 0.00119 0.00119 3.02024 D43 -2.78646 0.00000 0.00000 0.00213 0.00213 -2.78432 D44 0.59880 -0.00001 0.00000 0.00136 0.00137 0.60017 D45 -0.09826 0.00001 0.00000 0.00007 0.00007 -0.09818 D46 -2.99618 0.00000 0.00000 -0.00069 -0.00069 -2.99688 D47 1.75897 0.00003 0.00000 0.00093 0.00093 1.75990 D48 -1.13895 0.00002 0.00000 0.00016 0.00016 -1.13879 D49 -1.77940 0.00005 0.00000 0.00534 0.00534 -1.77406 D50 2.48433 0.00004 0.00000 0.00509 0.00509 2.48942 D51 0.41230 0.00004 0.00000 0.00499 0.00499 0.41729 D52 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D53 2.15939 -0.00001 0.00000 0.00010 0.00010 2.15949 D54 -2.08972 0.00001 0.00000 0.00024 0.00023 -2.08949 D55 -2.15941 0.00001 0.00000 0.00000 0.00000 -2.15940 D56 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D57 2.03406 0.00002 0.00000 0.00019 0.00019 2.03425 D58 2.08971 -0.00001 0.00000 -0.00013 -0.00013 2.08958 D59 -2.03408 -0.00002 0.00000 -0.00008 -0.00008 -2.03415 D60 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D61 -0.44630 -0.00004 0.00000 -0.00507 -0.00506 -0.45137 D62 1.27605 0.00002 0.00000 -0.00509 -0.00509 1.27096 D63 1.77939 -0.00005 0.00000 -0.00541 -0.00541 1.77398 D64 -0.41230 -0.00004 0.00000 -0.00506 -0.00506 -0.41736 D65 -2.48434 -0.00004 0.00000 -0.00516 -0.00516 -2.48950 D66 0.44630 0.00004 0.00000 0.00510 0.00509 0.45140 D67 -1.27611 -0.00002 0.00000 0.00519 0.00519 -1.27092 D68 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 -1.76737 0.00010 0.00000 0.00096 0.00096 -1.76642 D70 2.00554 0.00011 0.00000 0.00330 0.00330 2.00884 D71 1.76737 -0.00010 0.00000 -0.00089 -0.00089 1.76647 D72 0.00000 0.00000 0.00000 0.00007 0.00007 0.00006 D73 -2.51028 0.00001 0.00000 0.00241 0.00241 -2.50787 D74 -2.00551 -0.00011 0.00000 -0.00334 -0.00334 -2.00885 D75 2.51030 -0.00001 0.00000 -0.00238 -0.00238 2.50792 D76 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D77 -1.90748 -0.00008 0.00000 -0.00187 -0.00187 -1.90935 D78 2.69903 -0.00004 0.00000 -0.00293 -0.00293 2.69610 D79 0.09963 -0.00005 0.00000 -0.00049 -0.00049 0.09914 D80 1.90743 0.00008 0.00000 0.00190 0.00190 1.90932 D81 -0.09968 0.00005 0.00000 0.00055 0.00055 -0.09913 D82 -2.69905 0.00004 0.00000 0.00290 0.00290 -2.69615 D83 -0.15947 0.00006 0.00000 0.00073 0.00073 -0.15873 D84 -2.24096 -0.00002 0.00000 -0.00033 -0.00033 -2.24129 D85 1.92787 -0.00007 0.00000 -0.00084 -0.00084 1.92703 D86 0.15949 -0.00006 0.00000 -0.00076 -0.00076 0.15873 D87 2.24098 0.00002 0.00000 0.00031 0.00031 2.24129 D88 -1.92785 0.00007 0.00000 0.00081 0.00081 -1.92704 D89 -1.57957 -0.00002 0.00000 0.00220 0.00220 -1.57737 D90 -0.47980 -0.00003 0.00000 -0.00171 -0.00170 -0.48151 D91 0.47984 0.00003 0.00000 0.00168 0.00168 0.48152 D92 1.57961 0.00001 0.00000 -0.00222 -0.00222 1.57739 D93 2.59173 0.00001 0.00000 0.00194 0.00193 2.59366 D94 -2.59169 -0.00001 0.00000 -0.00197 -0.00197 -2.59366 D95 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D96 2.89923 0.00001 0.00000 0.00074 0.00074 2.89997 D97 -2.89923 -0.00001 0.00000 -0.00075 -0.00075 -2.89998 D98 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009897 0.001800 NO RMS Displacement 0.001861 0.001200 NO Predicted change in Energy=-2.767888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011569 -0.097736 0.015166 2 6 0 0.010886 2.631542 0.016717 3 6 0 -0.436557 0.486939 1.339174 4 1 0 -1.419728 0.081999 1.602937 5 1 0 0.251892 0.123724 2.114834 6 6 0 -0.436915 2.045133 1.340071 7 1 0 -1.420259 2.449317 1.604346 8 1 0 0.251406 2.407771 2.116114 9 1 0 -0.091106 3.711818 -0.076507 10 1 0 -0.089897 -1.177953 -0.079301 11 6 0 -1.905475 1.961723 -1.098744 12 1 0 -1.626188 2.612209 -1.910783 13 6 0 -1.905186 0.572533 -1.099560 14 1 0 -1.625582 -0.076899 -1.912333 15 8 0 -2.988278 2.414307 -0.348502 16 8 0 -2.987785 0.118605 -0.349849 17 6 0 -3.595547 1.265985 0.235747 18 1 0 -4.672603 1.265876 0.022285 19 1 0 -3.426767 1.265382 1.321356 20 6 0 0.953351 1.971474 -0.756931 21 1 0 1.518853 2.512476 -1.513188 22 6 0 0.953694 0.563684 -0.757734 23 1 0 1.519461 0.023822 -1.514607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729279 0.000000 3 C 1.515143 2.558988 0.000000 4 H 2.145211 3.326097 1.095524 0.000000 5 H 2.124948 3.278617 1.098879 1.748741 0.000000 6 C 2.558984 1.515146 1.558194 2.211090 2.183237 7 H 3.326124 2.145215 2.211089 2.367319 2.909480 8 H 3.278577 2.124945 2.183237 2.909511 2.284047 9 H 3.812040 1.089077 3.538832 4.214422 4.218298 10 H 1.089077 3.812038 2.214523 2.487138 2.573988 11 C 3.026091 2.316323 3.205644 3.326920 4.284806 12 H 3.706121 2.528961 4.061308 4.334838 5.091693 13 C 2.316425 3.026041 2.848091 2.789226 3.897018 14 H 2.529022 3.706065 3.507705 3.524876 4.447835 15 O 3.929592 3.029119 3.615837 3.421714 4.670492 16 O 3.029218 3.929536 3.081758 2.504698 4.070651 17 C 3.862599 3.862522 3.435648 2.829349 4.431536 18 H 4.878622 4.878539 4.503890 3.805420 5.471190 19 H 3.922547 3.922491 3.089927 2.346889 3.932623 20 C 2.400983 1.386529 2.920504 3.843254 3.486152 21 H 3.379494 2.151453 4.007792 4.924704 4.524806 22 C 1.386525 2.400978 2.517084 3.382000 2.989605 23 H 2.151447 3.379491 3.490638 4.285009 3.845719 6 7 8 9 10 6 C 0.000000 7 H 1.095523 0.000000 8 H 1.098879 1.748742 0.000000 9 H 2.214523 2.487131 2.573993 0.000000 10 H 3.538831 4.214454 4.218264 4.889772 0.000000 11 C 2.848060 2.789243 3.896974 2.720245 3.767381 12 H 3.507706 3.524922 4.447815 2.632524 4.481055 13 C 3.205647 3.326948 4.284804 3.767311 2.720368 14 H 4.061291 4.334854 5.091665 4.480987 2.632614 15 O 3.081724 2.504700 4.070618 3.186082 4.623572 16 O 3.615837 3.421730 4.670504 4.623488 3.186223 17 C 3.435631 2.829349 4.431535 4.284939 4.285052 18 H 4.503871 3.805416 5.471189 5.194469 5.194594 19 H 3.089915 2.346883 3.932639 4.366429 4.366512 20 C 2.517078 3.382009 2.989560 2.140716 3.386213 21 H 3.490633 4.285018 3.845675 2.468692 4.273567 22 C 2.920491 3.843265 3.486096 3.386210 2.140713 23 H 4.007779 4.924718 4.524744 4.273566 2.468684 11 12 13 14 15 11 C 0.000000 12 H 1.077284 0.000000 13 C 1.389191 2.212737 0.000000 14 H 2.212747 2.689109 1.077283 0.000000 15 O 1.392894 2.082108 2.264798 3.241699 0.000000 16 O 2.264801 3.241686 1.392889 2.082108 2.295703 17 C 2.263020 3.209094 2.263016 3.209103 1.424348 18 H 3.065600 3.850975 3.065593 3.850990 2.072035 19 H 2.942125 3.937353 2.942122 3.937350 2.073820 20 C 2.879205 2.897575 3.200885 3.490227 3.987399 21 H 3.493009 3.171642 3.957083 4.092878 4.656217 22 C 3.200883 3.490239 2.879256 2.897604 4.373947 23 H 3.957094 4.092898 3.493072 3.171692 5.233921 16 17 18 19 20 16 O 0.000000 17 C 1.424351 0.000000 18 H 2.072034 1.098006 0.000000 19 H 2.073819 1.098650 1.799914 0.000000 20 C 4.373945 4.709097 5.723321 4.899314 0.000000 21 H 5.233905 5.547035 6.499678 5.835155 1.088301 22 C 3.987446 4.709121 5.723349 4.899330 1.407790 23 H 4.656277 5.547072 6.499722 5.835180 2.165156 21 22 23 21 H 0.000000 22 C 2.165157 0.000000 23 H 2.488655 1.088302 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 1.194328 -1.364641 0.078553 2 6 0 1.194233 1.364638 0.078623 3 6 0 0.790843 -0.779150 1.416483 4 1 0 -0.183037 -1.183736 1.713199 5 1 0 1.504774 -1.142091 2.168888 6 6 0 0.790821 0.779045 1.416534 7 1 0 -0.183056 1.183583 1.713321 8 1 0 1.504780 1.141956 2.168925 9 1 0 1.089393 2.444884 -0.011733 10 1 0 1.089548 -2.444887 -0.011874 11 6 0 -0.758489 0.694624 -0.971762 12 1 0 -0.506385 1.344609 -1.793044 13 6 0 -0.758500 -0.694567 -0.971823 14 1 0 -0.506360 -1.344500 -1.793133 15 8 0 -1.815509 1.147848 -0.185980 16 8 0 -1.815512 -1.147855 -0.186078 17 6 0 -2.403126 -0.000026 0.418882 18 1 0 -3.486718 -0.000021 0.241557 19 1 0 -2.198137 -0.000076 1.498240 20 6 0 2.110171 0.703947 -0.725745 21 1 0 2.650172 1.244417 -1.500787 22 6 0 2.110210 -0.703843 -0.725785 23 1 0 2.650245 -1.244238 -1.500857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100615 1.0129569 0.9488541 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 650.5601636854 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000342 0.000001 Ang= -0.04 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) = -500.488668688 A.U. after 9 cycles NFock= 9 Conv=0.26D-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 0.000103193 0.000010019 0.000023072 2 6 0.000103981 -0.000010330 0.000023172 3 6 -0.000006606 -0.000002173 -0.000035778 4 1 0.000003555 0.000010245 0.000046647 5 1 0.000011998 -0.000000251 -0.000006370 6 6 -0.000006100 0.000002387 -0.000035838 7 1 0.000003361 -0.000010329 0.000046633 8 1 0.000011963 0.000000379 -0.000006324 9 1 -0.000028028 -0.000005753 -0.000013843 10 1 -0.000028451 0.000005856 -0.000014242 11 6 -0.000054585 -0.000130831 -0.000034345 12 1 0.000023069 0.000017749 0.000031760 13 6 -0.000053754 0.000130756 -0.000033798 14 1 0.000023288 -0.000017835 0.000031656 15 8 0.000012081 0.000069675 -0.000020782 16 8 0.000012641 -0.000069263 -0.000020195 17 6 -0.000095114 -0.000000676 -0.000003198 18 1 0.000003054 0.000000190 -0.000014753 19 1 0.000016415 0.000000091 0.000010778 20 6 -0.000033065 0.000052660 0.000004980 21 1 0.000004857 0.000004438 0.000008048 22 6 -0.000032703 -0.000052590 0.000004558 23 1 0.000004953 -0.000004416 0.000008160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130831 RMS 0.000039372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049973 RMS 0.000012864 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00463 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01976 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08224 0.08320 0.08875 0.09330 0.11185 Eigenvalues --- 0.11770 0.12150 0.12712 0.15478 0.16190 Eigenvalues --- 0.16907 0.18893 0.23027 0.23901 0.25514 Eigenvalues --- 0.26023 0.27565 0.28226 0.29801 0.30386 Eigenvalues --- 0.30981 0.32065 0.33289 0.33984 0.35158 Eigenvalues --- 0.35182 0.36040 0.36144 0.38789 0.38912 Eigenvalues --- 0.40704 0.40977 0.43197 Eigenvectors required to have negative eigenvalues: R7 R3 D75 D73 D82 1 0.56670 0.56659 0.16929 -0.16927 -0.14586 D78 R17 D69 D71 D19 1 0.14582 -0.13206 0.11793 -0.11775 0.10469 RFO step: Lambda0=2.254145595D-07 Lambda=-9.78777979D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115728 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86321 -0.00001 0.00000 -0.00005 -0.00004 2.86316 R2 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R3 4.37741 0.00004 0.00000 -0.00201 -0.00201 4.37540 R4 2.62015 -0.00004 0.00000 0.00020 0.00020 2.62035 R5 2.86321 -0.00001 0.00000 -0.00007 -0.00007 2.86314 R6 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R7 4.37722 0.00004 0.00000 -0.00134 -0.00134 4.37588 R8 2.62016 -0.00004 0.00000 0.00016 0.00016 2.62032 R9 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R10 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R11 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R12 4.43498 0.00001 0.00000 0.00856 0.00856 4.44354 R13 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R14 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R15 4.43497 0.00001 0.00000 0.00856 0.00856 4.44353 R16 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R17 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R18 2.63219 0.00002 0.00000 0.00002 0.00002 2.63221 R19 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R20 2.63218 0.00002 0.00000 0.00008 0.00008 2.63226 R21 2.69163 0.00003 0.00000 0.00035 0.00035 2.69197 R22 2.69163 0.00003 0.00000 0.00032 0.00032 2.69195 R23 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R24 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R25 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R26 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R27 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 A1 2.01639 0.00000 0.00000 0.00002 0.00002 2.01640 A2 1.63497 0.00000 0.00000 0.00098 0.00098 1.63595 A3 2.09902 0.00000 0.00000 -0.00037 -0.00037 2.09865 A4 1.73977 -0.00001 0.00000 -0.00050 -0.00050 1.73926 A5 2.08072 0.00000 0.00000 0.00013 0.00013 2.08085 A6 1.72740 0.00000 0.00000 0.00002 0.00002 1.72742 A7 2.01638 0.00000 0.00000 0.00004 0.00004 2.01643 A8 1.63501 0.00000 0.00000 0.00083 0.00083 1.63584 A9 2.09901 0.00000 0.00000 -0.00030 -0.00030 2.09871 A10 1.73973 -0.00001 0.00000 -0.00048 -0.00048 1.73925 A11 2.08071 0.00000 0.00000 0.00015 0.00015 2.08087 A12 1.72743 0.00000 0.00000 -0.00011 -0.00011 1.72732 A13 1.91048 0.00001 0.00000 0.00062 0.00063 1.91111 A14 1.87966 -0.00001 0.00000 -0.00026 -0.00026 1.87940 A15 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A16 1.84432 0.00000 0.00000 -0.00007 -0.00006 1.84426 A17 1.94904 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A18 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A19 2.15582 0.00001 0.00000 0.00002 0.00001 2.15583 A20 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96752 A21 1.91048 0.00001 0.00000 0.00062 0.00062 1.91111 A22 1.87965 -0.00001 0.00000 -0.00024 -0.00024 1.87941 A23 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A24 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A25 1.84432 0.00000 0.00000 -0.00008 -0.00008 1.84424 A26 2.15581 0.00001 0.00000 0.00005 0.00005 2.15586 A27 1.54469 -0.00002 0.00000 -0.00061 -0.00061 1.54409 A28 1.86427 0.00000 0.00000 -0.00001 -0.00001 1.86426 A29 1.86482 0.00000 0.00000 0.00072 0.00072 1.86554 A30 2.21846 0.00001 0.00000 0.00003 0.00003 2.21849 A31 1.99472 -0.00002 0.00000 -0.00017 -0.00017 1.99455 A32 1.90223 0.00002 0.00000 0.00012 0.00012 1.90236 A33 1.86423 0.00000 0.00000 0.00013 0.00013 1.86437 A34 1.54466 -0.00002 0.00000 -0.00041 -0.00041 1.54425 A35 1.86483 0.00000 0.00000 0.00074 0.00074 1.86557 A36 2.21848 0.00001 0.00000 -0.00007 -0.00007 2.21841 A37 1.90224 0.00002 0.00000 0.00006 0.00006 1.90230 A38 1.99473 -0.00002 0.00000 -0.00023 -0.00023 1.99450 A39 1.86545 -0.00001 0.00000 0.00000 0.00000 1.86546 A40 1.86545 -0.00001 0.00000 0.00001 0.00001 1.86547 A41 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A42 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A43 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91789 A44 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91616 A45 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91791 A46 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A47 1.05727 -0.00001 0.00000 -0.00241 -0.00241 1.05486 A48 1.82370 0.00001 0.00000 -0.00015 -0.00015 1.82355 A49 1.82370 0.00001 0.00000 -0.00017 -0.00018 1.82352 A50 2.09935 0.00000 0.00000 0.00003 0.00003 2.09938 A51 2.06751 0.00000 0.00000 -0.00009 -0.00009 2.06742 A52 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A53 2.06752 0.00000 0.00000 -0.00014 -0.00014 2.06738 A54 2.09934 0.00000 0.00000 0.00005 0.00005 2.09940 A55 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 D1 -0.83195 0.00001 0.00000 0.00082 0.00081 -0.83114 D2 1.16512 0.00001 0.00000 0.00092 0.00092 1.16604 D3 -3.01258 0.00001 0.00000 0.00057 0.00057 -3.01201 D4 0.95803 0.00000 0.00000 0.00075 0.00075 0.95878 D5 2.95511 0.00000 0.00000 0.00085 0.00085 2.95595 D6 -1.22259 0.00000 0.00000 0.00050 0.00050 -1.22209 D7 2.74905 0.00000 0.00000 0.00130 0.00129 2.75035 D8 -1.53706 0.00000 0.00000 0.00140 0.00140 -1.53566 D9 0.56842 0.00000 0.00000 0.00105 0.00105 0.56947 D10 1.13297 0.00000 0.00000 -0.00030 -0.00030 1.13267 D11 -2.90736 0.00001 0.00000 -0.00050 -0.00050 -2.90786 D12 -0.90088 -0.00002 0.00000 -0.00080 -0.00080 -0.90167 D13 -3.11368 0.00000 0.00000 -0.00015 -0.00015 -3.11382 D14 -0.87082 0.00001 0.00000 -0.00034 -0.00034 -0.87117 D15 1.13566 -0.00002 0.00000 -0.00064 -0.00064 1.13502 D16 -0.98637 0.00000 0.00000 -0.00015 -0.00015 -0.98651 D17 1.25649 0.00000 0.00000 -0.00034 -0.00034 1.25614 D18 -3.02022 -0.00002 0.00000 -0.00064 -0.00064 -3.02086 D19 -0.60012 0.00000 0.00000 -0.00104 -0.00104 -0.60117 D20 2.78435 0.00000 0.00000 -0.00108 -0.00108 2.78327 D21 2.99687 -0.00001 0.00000 -0.00051 -0.00051 2.99636 D22 0.09816 -0.00001 0.00000 -0.00054 -0.00054 0.09761 D23 1.13877 0.00000 0.00000 0.00003 0.00003 1.13880 D24 -1.75995 0.00000 0.00000 0.00000 0.00000 -1.75994 D25 3.01256 -0.00001 0.00000 -0.00056 -0.00056 3.01199 D26 0.83192 -0.00001 0.00000 -0.00081 -0.00081 0.83112 D27 -1.16515 -0.00001 0.00000 -0.00090 -0.00090 -1.16605 D28 1.22258 0.00000 0.00000 -0.00045 -0.00045 1.22213 D29 -0.95805 0.00000 0.00000 -0.00070 -0.00069 -0.95874 D30 -2.95512 0.00000 0.00000 -0.00079 -0.00079 -2.95591 D31 -0.56850 0.00000 0.00000 -0.00077 -0.00077 -0.56927 D32 -2.74913 0.00000 0.00000 -0.00101 -0.00101 -2.75014 D33 1.53698 0.00000 0.00000 -0.00111 -0.00111 1.53587 D34 2.90738 -0.00001 0.00000 0.00044 0.00044 2.90782 D35 -1.13296 0.00000 0.00000 0.00025 0.00025 -1.13270 D36 0.90090 0.00002 0.00000 0.00074 0.00074 0.90164 D37 0.87084 -0.00001 0.00000 0.00029 0.00029 0.87113 D38 3.11369 0.00000 0.00000 0.00010 0.00010 3.11379 D39 -1.13564 0.00002 0.00000 0.00059 0.00059 -1.13505 D40 -1.25647 0.00000 0.00000 0.00030 0.00030 -1.25617 D41 0.98638 0.00000 0.00000 0.00011 0.00011 0.98650 D42 3.02024 0.00002 0.00000 0.00060 0.00060 3.02084 D43 -2.78432 0.00000 0.00000 0.00097 0.00097 -2.78336 D44 0.60017 0.00000 0.00000 0.00085 0.00085 0.60102 D45 -0.09818 0.00001 0.00000 0.00072 0.00072 -0.09746 D46 -2.99688 0.00001 0.00000 0.00061 0.00061 -2.99627 D47 1.75990 0.00000 0.00000 0.00013 0.00013 1.76003 D48 -1.13879 0.00000 0.00000 0.00001 0.00001 -1.13878 D49 -1.77406 0.00001 0.00000 0.00342 0.00342 -1.77063 D50 2.48942 0.00001 0.00000 0.00346 0.00346 2.49288 D51 0.41729 0.00001 0.00000 0.00371 0.00371 0.42099 D52 0.00004 0.00000 0.00000 -0.00015 -0.00015 -0.00011 D53 2.15949 0.00001 0.00000 0.00052 0.00052 2.16001 D54 -2.08949 0.00001 0.00000 0.00026 0.00026 -2.08922 D55 -2.15940 -0.00001 0.00000 -0.00083 -0.00083 -2.16023 D56 0.00005 0.00000 0.00000 -0.00016 -0.00016 -0.00011 D57 2.03425 0.00000 0.00000 -0.00041 -0.00041 2.03384 D58 2.08958 -0.00001 0.00000 -0.00059 -0.00059 2.08899 D59 -2.03415 0.00000 0.00000 0.00007 0.00007 -2.03408 D60 0.00005 0.00000 0.00000 -0.00018 -0.00018 -0.00013 D61 -0.45137 -0.00001 0.00000 -0.00366 -0.00366 -0.45503 D62 1.27096 -0.00001 0.00000 -0.00421 -0.00421 1.26675 D63 1.77398 -0.00001 0.00000 -0.00319 -0.00319 1.77080 D64 -0.41736 -0.00001 0.00000 -0.00346 -0.00346 -0.42083 D65 -2.48950 -0.00001 0.00000 -0.00320 -0.00320 -2.49270 D66 0.45140 0.00001 0.00000 0.00355 0.00355 0.45495 D67 -1.27092 0.00001 0.00000 0.00405 0.00405 -1.26687 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D69 -1.76642 0.00002 0.00000 0.00048 0.00048 -1.76594 D70 2.00884 0.00001 0.00000 0.00097 0.00097 2.00981 D71 1.76647 -0.00002 0.00000 -0.00080 -0.00080 1.76568 D72 0.00006 0.00000 0.00000 -0.00033 -0.00033 -0.00027 D73 -2.50787 -0.00001 0.00000 0.00016 0.00016 -2.50771 D74 -2.00885 -0.00001 0.00000 -0.00088 -0.00088 -2.00973 D75 2.50792 0.00001 0.00000 -0.00041 -0.00041 2.50751 D76 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00007 D77 -1.90935 -0.00001 0.00000 -0.00113 -0.00113 -1.91048 D78 2.69610 0.00002 0.00000 -0.00072 -0.00072 2.69538 D79 0.09914 0.00000 0.00000 -0.00071 -0.00071 0.09843 D80 1.90932 0.00001 0.00000 0.00116 0.00116 1.91048 D81 -0.09913 0.00000 0.00000 0.00059 0.00059 -0.09854 D82 -2.69615 -0.00002 0.00000 0.00096 0.00096 -2.69519 D83 -0.15873 0.00000 0.00000 0.00107 0.00107 -0.15766 D84 -2.24129 0.00000 0.00000 0.00111 0.00111 -2.24018 D85 1.92703 -0.00002 0.00000 0.00092 0.00092 1.92796 D86 0.15873 0.00000 0.00000 -0.00103 -0.00103 0.15770 D87 2.24129 0.00000 0.00000 -0.00107 -0.00107 2.24021 D88 -1.92704 0.00002 0.00000 -0.00086 -0.00086 -1.92790 D89 -1.57737 0.00001 0.00000 0.00133 0.00133 -1.57605 D90 -0.48151 0.00001 0.00000 -0.00124 -0.00124 -0.48275 D91 0.48152 -0.00001 0.00000 0.00122 0.00122 0.48274 D92 1.57739 -0.00001 0.00000 -0.00135 -0.00135 1.57604 D93 2.59366 0.00000 0.00000 0.00129 0.00129 2.59496 D94 -2.59366 0.00000 0.00000 -0.00127 -0.00127 -2.59493 D95 -0.00001 0.00000 0.00000 0.00008 0.00008 0.00007 D96 2.89997 0.00000 0.00000 0.00011 0.00011 2.90008 D97 -2.89998 0.00000 0.00000 -0.00003 -0.00003 -2.90001 D98 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006472 0.001800 NO RMS Displacement 0.001157 0.001200 YES Predicted change in Energy=-3.766794D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011044 -0.097587 0.015137 2 6 0 0.010561 2.631463 0.016788 3 6 0 -0.435470 0.486990 1.339705 4 1 0 -1.418209 0.082190 1.605346 5 1 0 0.254300 0.123879 2.114256 6 6 0 -0.435827 2.045148 1.340616 7 1 0 -1.418783 2.449190 1.606621 8 1 0 0.253681 2.407667 2.115680 9 1 0 -0.092002 3.711660 -0.076630 10 1 0 -0.091027 -1.177725 -0.079493 11 6 0 -1.905286 1.961707 -1.098123 12 1 0 -1.625479 2.612201 -1.909956 13 6 0 -1.904900 0.572490 -1.098887 14 1 0 -1.624929 -0.076887 -1.911565 15 8 0 -2.988677 2.414409 -0.348787 16 8 0 -2.988131 0.118423 -0.350093 17 6 0 -3.597099 1.265932 0.234404 18 1 0 -4.673736 1.265807 0.018860 19 1 0 -3.430182 1.265364 1.320310 20 6 0 0.952941 1.971449 -0.757162 21 1 0 1.518352 2.512524 -1.513432 22 6 0 0.953233 0.563694 -0.757993 23 1 0 1.518867 0.023742 -1.514896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729051 0.000000 3 C 1.515119 2.558871 0.000000 4 H 2.145658 3.326213 1.095538 0.000000 5 H 2.124740 3.278225 1.098891 1.748718 0.000000 6 C 2.558887 1.515107 1.558158 2.210963 2.183133 7 H 3.326154 2.145650 2.210968 2.367001 2.909291 8 H 3.278331 2.124745 2.183132 2.909209 2.283789 9 H 3.811745 1.089068 3.538710 4.214370 4.218066 10 H 1.089069 3.811759 2.214507 2.487465 2.574094 11 C 3.025287 2.315614 3.205957 3.328449 4.284951 12 H 3.705016 2.527714 4.061150 4.336042 5.091129 13 C 2.315361 3.025408 2.848380 2.791082 3.897138 14 H 2.527651 3.705203 3.507639 3.526571 4.447364 15 O 3.929490 3.029221 3.617294 3.424069 4.672259 16 O 3.029043 3.929647 3.083396 2.507929 4.072640 17 C 3.863413 3.863579 3.438654 2.833424 4.435246 18 H 4.879142 4.879309 4.507115 3.810032 5.475420 19 H 3.924685 3.924807 3.094276 2.351421 3.938115 20 C 2.400943 1.386613 2.920301 3.843578 3.485205 21 H 3.379524 2.151547 4.007568 4.925108 4.523668 22 C 1.386630 2.400955 2.516886 3.382447 2.988604 23 H 2.151570 3.379534 3.490384 4.285527 3.844463 6 7 8 9 10 6 C 0.000000 7 H 1.095541 0.000000 8 H 1.098893 1.748714 0.000000 9 H 2.214512 2.487470 2.574125 0.000000 10 H 3.538716 4.214313 4.218133 4.889386 0.000000 11 C 2.848460 2.791051 3.897249 2.719151 3.766322 12 H 3.507569 3.526415 4.447338 2.630863 4.479808 13 C 3.205943 3.328376 4.284949 3.766430 2.718925 14 H 4.061241 4.336035 5.091256 4.479948 2.630815 15 O 3.083420 2.507867 4.072656 3.185537 4.623021 16 O 3.617322 3.424041 4.672260 4.623169 3.185347 17 C 3.438680 2.833397 4.435230 4.285327 4.285153 18 H 4.507137 3.810000 5.475393 5.194574 5.194396 19 H 3.094291 2.351414 3.938060 4.367980 4.367847 20 C 2.516899 3.382422 2.988725 2.140879 3.386208 21 H 3.490394 4.285499 3.844587 2.468920 4.273666 22 C 2.920334 3.843560 3.485342 3.386216 2.140883 23 H 4.007600 4.925084 4.523812 4.273669 2.468940 11 12 13 14 15 11 C 0.000000 12 H 1.077268 0.000000 13 C 1.389217 2.212765 0.000000 14 H 2.212725 2.689088 1.077274 0.000000 15 O 1.392903 2.081989 2.264926 3.241703 0.000000 16 O 2.264906 3.241747 1.392932 2.081985 2.295987 17 C 2.263176 3.209051 2.263199 3.209020 1.424531 18 H 3.065330 3.850322 3.065372 3.850273 2.072167 19 H 2.942622 3.937708 2.942631 3.937715 2.073913 20 C 2.878508 2.896160 3.200174 3.489089 3.987396 21 H 3.492446 3.170306 3.956543 4.091916 4.656107 22 C 3.200197 3.489004 2.878404 2.896203 4.373928 23 H 3.956543 4.091834 3.492330 3.170320 5.233837 16 17 18 19 20 16 O 0.000000 17 C 1.424520 0.000000 18 H 2.072169 1.098001 0.000000 19 H 2.073916 1.098660 1.800055 0.000000 20 C 4.373952 4.709971 5.723603 4.901654 0.000000 21 H 5.233877 5.547681 6.499552 5.837251 1.088300 22 C 3.987354 4.709938 5.723569 4.901633 1.407756 23 H 4.656046 5.547630 6.499498 5.837218 2.165178 21 22 23 21 H 0.000000 22 C 2.165176 0.000000 23 H 2.488782 1.088298 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 1.193884 -1.364521 0.078258 2 6 0 1.194094 1.364530 0.078073 3 6 0 0.792570 -0.778942 1.416776 4 1 0 -0.180715 -1.183312 1.715783 5 1 0 1.508062 -1.141711 2.167796 6 6 0 0.792608 0.779216 1.416642 7 1 0 -0.180692 1.183689 1.715471 8 1 0 1.508025 1.142078 2.167691 9 1 0 1.088682 2.444690 -0.012554 10 1 0 1.088417 -2.444696 -0.012133 11 6 0 -0.758528 0.694519 -0.970936 12 1 0 -0.506192 1.344397 -1.792210 13 6 0 -0.758493 -0.694698 -0.970770 14 1 0 -0.506325 -1.344691 -1.792013 15 8 0 -1.815844 1.148001 -0.185686 16 8 0 -1.815879 -1.147986 -0.185452 17 6 0 -2.404458 0.000071 0.418532 18 1 0 -3.487771 0.000078 0.239532 19 1 0 -2.200902 0.000187 1.498170 20 6 0 2.109599 0.703756 -0.726865 21 1 0 2.649230 1.244179 -1.502196 22 6 0 2.109534 -0.703999 -0.726750 23 1 0 2.649114 -1.244603 -1.501988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100542 1.0126957 0.9486297 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 650.5229749032 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_631G_Initial product_frozen_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 -0.000189 0.000016 Ang= 0.02 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) = -500.488668969 A.U. after 8 cycles NFock= 8 Conv=0.84D-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 -0.000008394 0.000010236 -0.000001076 2 6 -0.000016676 -0.000007884 -0.000003410 3 6 0.000006847 -0.000006306 0.000010480 4 1 -0.000009891 -0.000005340 -0.000008603 5 1 -0.000003392 0.000001229 0.000001298 6 6 0.000006885 0.000005577 0.000013352 7 1 -0.000008573 0.000005130 -0.000009547 8 1 -0.000003535 -0.000001398 0.000001044 9 1 0.000003745 0.000000605 -0.000003139 10 1 0.000001484 -0.000000120 -0.000004577 11 6 0.000008930 0.000031007 0.000016838 12 1 -0.000004221 0.000001895 -0.000003105 13 6 -0.000003065 -0.000030130 0.000012874 14 1 -0.000001203 -0.000001986 -0.000000327 15 8 -0.000015957 -0.000052411 0.000016997 16 8 -0.000012776 0.000051433 0.000017246 17 6 0.000044944 0.000000392 -0.000039484 18 1 0.000001111 -0.000000542 -0.000003340 19 1 0.000010186 0.000000036 -0.000004193 20 6 0.000005429 -0.000012144 -0.000004423 21 1 0.000000046 -0.000000975 -0.000000821 22 6 -0.000001620 0.000010934 -0.000002908 23 1 -0.000000303 0.000000765 -0.000001174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052411 RMS 0.000014414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043785 RMS 0.000006093 Search for a saddle point. Step number 6 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03936 0.00052 0.00117 0.00208 0.00369 Eigenvalues --- 0.00515 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01795 0.01976 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08224 0.08329 0.08875 0.09336 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15478 0.16198 Eigenvalues --- 0.16908 0.18891 0.23004 0.23902 0.25516 Eigenvalues --- 0.26022 0.27562 0.28227 0.29803 0.30386 Eigenvalues --- 0.30980 0.32066 0.33288 0.33981 0.35158 Eigenvalues --- 0.35182 0.36040 0.36144 0.38789 0.38912 Eigenvalues --- 0.40704 0.40976 0.43198 Eigenvectors required to have negative eigenvalues: R3 R7 D75 D73 D82 1 0.56543 0.56473 0.17171 -0.17149 -0.14848 D78 R17 D69 D71 D19 1 0.14825 -0.13160 0.11575 -0.11539 0.10600 RFO step: Lambda0=1.137074932D-08 Lambda=-6.66641528D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024829 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 0.00000 0.00000 -0.00002 -0.00002 2.86314 R2 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R3 4.37540 -0.00001 0.00000 0.00108 0.00108 4.37648 R4 2.62035 0.00000 0.00000 -0.00009 -0.00009 2.62026 R5 2.86314 0.00000 0.00000 0.00005 0.00005 2.86319 R6 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R7 4.37588 -0.00001 0.00000 -0.00057 -0.00057 4.37531 R8 2.62032 0.00001 0.00000 0.00001 0.00001 2.62033 R9 2.07027 0.00000 0.00000 0.00003 0.00003 2.07029 R10 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R11 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R12 4.44354 -0.00001 0.00000 -0.00195 -0.00195 4.44159 R13 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R14 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R15 4.44353 0.00000 0.00000 -0.00186 -0.00186 4.44166 R16 2.03574 0.00000 0.00000 0.00002 0.00002 2.03576 R17 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R18 2.63221 -0.00001 0.00000 0.00005 0.00005 2.63225 R19 2.03575 0.00000 0.00000 -0.00002 -0.00002 2.03573 R20 2.63226 -0.00002 0.00000 -0.00013 -0.00013 2.63213 R21 2.69197 -0.00004 0.00000 -0.00022 -0.00022 2.69176 R22 2.69195 -0.00004 0.00000 -0.00015 -0.00015 2.69180 R23 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R24 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R25 2.05659 0.00000 0.00000 0.00000 0.00000 2.05658 R26 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R27 2.05659 0.00000 0.00000 0.00001 0.00001 2.05659 A1 2.01640 0.00000 0.00000 0.00005 0.00005 2.01646 A2 1.63595 0.00000 0.00000 -0.00031 -0.00031 1.63564 A3 2.09865 0.00000 0.00000 0.00018 0.00018 2.09884 A4 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A5 2.08085 0.00000 0.00000 -0.00001 -0.00001 2.08084 A6 1.72742 0.00000 0.00000 -0.00019 -0.00019 1.72723 A7 2.01643 0.00000 0.00000 -0.00003 -0.00003 2.01640 A8 1.63584 0.00000 0.00000 0.00006 0.00006 1.63590 A9 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A10 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A11 2.08087 0.00000 0.00000 -0.00007 -0.00007 2.08080 A12 1.72732 0.00000 0.00000 0.00015 0.00015 1.72747 A13 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91100 A14 1.87940 0.00000 0.00000 0.00009 0.00009 1.87949 A15 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A16 1.84426 0.00000 0.00000 0.00000 0.00000 1.84426 A17 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A18 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A19 2.15583 -0.00001 0.00000 -0.00004 -0.00004 2.15579 A20 1.96752 0.00000 0.00000 0.00000 0.00000 1.96753 A21 1.91111 -0.00001 0.00000 -0.00010 -0.00009 1.91101 A22 1.87941 0.00000 0.00000 0.00002 0.00002 1.87944 A23 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A24 1.90727 0.00000 0.00000 0.00001 0.00001 1.90729 A25 1.84424 0.00000 0.00000 0.00004 0.00004 1.84428 A26 2.15586 -0.00001 0.00000 -0.00016 -0.00016 2.15570 A27 1.54409 0.00000 0.00000 0.00026 0.00026 1.54435 A28 1.86426 0.00000 0.00000 0.00017 0.00017 1.86443 A29 1.86554 0.00001 0.00000 0.00003 0.00003 1.86557 A30 2.21849 0.00000 0.00000 -0.00006 -0.00006 2.21843 A31 1.99455 0.00000 0.00000 -0.00009 -0.00009 1.99447 A32 1.90236 -0.00001 0.00000 -0.00014 -0.00014 1.90222 A33 1.86437 0.00000 0.00000 -0.00020 -0.00020 1.86416 A34 1.54425 0.00000 0.00000 -0.00029 -0.00029 1.54397 A35 1.86557 0.00001 0.00000 -0.00006 -0.00006 1.86551 A36 2.21841 0.00000 0.00000 0.00022 0.00022 2.21863 A37 1.90230 -0.00001 0.00000 0.00004 0.00004 1.90234 A38 1.99450 0.00000 0.00000 0.00009 0.00009 1.99459 A39 1.86546 0.00001 0.00000 0.00002 0.00002 1.86547 A40 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86545 A41 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A42 1.91614 0.00000 0.00000 0.00003 0.00003 1.91617 A43 1.91789 0.00000 0.00000 0.00002 0.00002 1.91791 A44 1.91616 0.00000 0.00000 -0.00002 -0.00002 1.91614 A45 1.91791 0.00000 0.00000 -0.00004 -0.00004 1.91787 A46 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A47 1.05486 0.00001 0.00000 0.00054 0.00054 1.05540 A48 1.82355 0.00000 0.00000 0.00023 0.00023 1.82378 A49 1.82352 0.00000 0.00000 0.00032 0.00032 1.82385 A50 2.09938 0.00000 0.00000 0.00002 0.00002 2.09940 A51 2.06742 0.00000 0.00000 -0.00005 -0.00005 2.06737 A52 2.09054 0.00000 0.00000 0.00001 0.00001 2.09055 A53 2.06738 0.00000 0.00000 0.00007 0.00007 2.06745 A54 2.09940 0.00000 0.00000 -0.00003 -0.00003 2.09936 A55 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 D1 -0.83114 0.00000 0.00000 -0.00005 -0.00005 -0.83119 D2 1.16604 0.00000 0.00000 -0.00006 -0.00006 1.16598 D3 -3.01201 0.00000 0.00000 0.00000 0.00000 -3.01202 D4 0.95878 0.00000 0.00000 -0.00021 -0.00021 0.95857 D5 2.95595 0.00000 0.00000 -0.00021 -0.00021 2.95575 D6 -1.22209 0.00000 0.00000 -0.00015 -0.00015 -1.22225 D7 2.75035 0.00000 0.00000 -0.00058 -0.00058 2.74977 D8 -1.53566 0.00000 0.00000 -0.00058 -0.00058 -1.53625 D9 0.56947 0.00000 0.00000 -0.00053 -0.00053 0.56895 D10 1.13267 0.00000 0.00000 0.00012 0.00012 1.13279 D11 -2.90786 0.00000 0.00000 0.00020 0.00020 -2.90766 D12 -0.90167 0.00001 0.00000 0.00020 0.00020 -0.90148 D13 -3.11382 0.00000 0.00000 0.00010 0.00010 -3.11372 D14 -0.87117 0.00000 0.00000 0.00019 0.00019 -0.87098 D15 1.13502 0.00001 0.00000 0.00018 0.00018 1.13520 D16 -0.98651 0.00000 0.00000 0.00003 0.00003 -0.98648 D17 1.25614 0.00000 0.00000 0.00012 0.00012 1.25626 D18 -3.02086 0.00001 0.00000 0.00011 0.00011 -3.02075 D19 -0.60117 0.00000 0.00000 0.00042 0.00042 -0.60074 D20 2.78327 0.00000 0.00000 0.00030 0.00030 2.78357 D21 2.99636 0.00000 0.00000 -0.00014 -0.00014 2.99622 D22 0.09761 0.00000 0.00000 -0.00026 -0.00026 0.09735 D23 1.13880 0.00000 0.00000 -0.00001 -0.00001 1.13879 D24 -1.75994 0.00000 0.00000 -0.00014 -0.00014 -1.76008 D25 3.01199 0.00000 0.00000 0.00004 0.00004 3.01203 D26 0.83112 0.00000 0.00000 0.00009 0.00009 0.83121 D27 -1.16605 0.00000 0.00000 0.00008 0.00008 -1.16598 D28 1.22213 0.00000 0.00000 0.00001 0.00001 1.22214 D29 -0.95874 0.00000 0.00000 0.00005 0.00005 -0.95869 D30 -2.95591 0.00000 0.00000 0.00004 0.00004 -2.95587 D31 -0.56927 0.00000 0.00000 -0.00020 -0.00020 -0.56947 D32 -2.75014 0.00000 0.00000 -0.00016 -0.00016 -2.75030 D33 1.53587 0.00000 0.00000 -0.00017 -0.00017 1.53571 D34 2.90782 0.00000 0.00000 -0.00007 -0.00007 2.90775 D35 -1.13270 0.00000 0.00000 0.00000 0.00000 -1.13270 D36 0.90164 -0.00001 0.00000 -0.00006 -0.00006 0.90158 D37 0.87113 0.00000 0.00000 -0.00005 -0.00005 0.87108 D38 3.11379 0.00000 0.00000 0.00001 0.00001 3.11381 D39 -1.13505 -0.00001 0.00000 -0.00005 -0.00005 -1.13510 D40 -1.25617 0.00000 0.00000 -0.00002 -0.00002 -1.25619 D41 0.98650 0.00000 0.00000 0.00004 0.00004 0.98654 D42 3.02084 -0.00001 0.00000 -0.00002 -0.00002 3.02082 D43 -2.78336 0.00000 0.00000 -0.00001 -0.00001 -2.78337 D44 0.60102 0.00000 0.00000 0.00009 0.00009 0.60111 D45 -0.09746 0.00000 0.00000 -0.00025 -0.00025 -0.09771 D46 -2.99627 0.00000 0.00000 -0.00015 -0.00015 -2.99642 D47 1.76003 0.00000 0.00000 -0.00017 -0.00017 1.75986 D48 -1.13878 0.00000 0.00000 -0.00007 -0.00007 -1.13885 D49 -1.77063 0.00000 0.00000 -0.00079 -0.00079 -1.77142 D50 2.49288 0.00000 0.00000 -0.00084 -0.00084 2.49203 D51 0.42099 0.00000 0.00000 -0.00086 -0.00086 0.42013 D52 -0.00011 0.00000 0.00000 0.00039 0.00039 0.00028 D53 2.16001 -0.00001 0.00000 0.00028 0.00028 2.16029 D54 -2.08922 0.00000 0.00000 0.00035 0.00035 -2.08887 D55 -2.16023 0.00001 0.00000 0.00052 0.00052 -2.15971 D56 -0.00011 0.00000 0.00000 0.00041 0.00041 0.00030 D57 2.03384 0.00000 0.00000 0.00048 0.00048 2.03432 D58 2.08899 0.00000 0.00000 0.00050 0.00050 2.08949 D59 -2.03408 0.00000 0.00000 0.00039 0.00039 -2.03369 D60 -0.00013 0.00000 0.00000 0.00046 0.00046 0.00033 D61 -0.45503 0.00000 0.00000 0.00067 0.00067 -0.45435 D62 1.26675 0.00000 0.00000 0.00102 0.00102 1.26777 D63 1.77080 0.00000 0.00000 0.00020 0.00020 1.77099 D64 -0.42083 0.00000 0.00000 0.00025 0.00025 -0.42058 D65 -2.49270 0.00000 0.00000 0.00020 0.00020 -2.49250 D66 0.45495 0.00000 0.00000 -0.00040 -0.00040 0.45455 D67 -1.26687 0.00000 0.00000 -0.00059 -0.00059 -1.26746 D68 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D69 -1.76594 0.00000 0.00000 0.00043 0.00043 -1.76551 D70 2.00981 0.00001 0.00000 -0.00017 -0.00017 2.00964 D71 1.76568 0.00000 0.00000 0.00044 0.00044 1.76612 D72 -0.00027 0.00000 0.00000 0.00089 0.00089 0.00062 D73 -2.50771 0.00000 0.00000 0.00029 0.00029 -2.50742 D74 -2.00973 -0.00001 0.00000 -0.00007 -0.00007 -2.00981 D75 2.50751 0.00000 0.00000 0.00038 0.00038 2.50788 D76 0.00007 0.00000 0.00000 -0.00022 -0.00022 -0.00016 D77 -1.91048 0.00000 0.00000 0.00033 0.00033 -1.91015 D78 2.69538 -0.00001 0.00000 0.00004 0.00004 2.69543 D79 0.09843 0.00000 0.00000 0.00047 0.00047 0.09890 D80 1.91048 0.00000 0.00000 -0.00036 -0.00036 1.91013 D81 -0.09854 0.00000 0.00000 -0.00011 -0.00011 -0.09865 D82 -2.69519 0.00000 0.00000 -0.00068 -0.00068 -2.69587 D83 -0.15766 0.00000 0.00000 -0.00054 -0.00054 -0.15820 D84 -2.24018 0.00000 0.00000 -0.00054 -0.00054 -2.24072 D85 1.92796 0.00000 0.00000 -0.00057 -0.00057 1.92739 D86 0.15770 0.00000 0.00000 0.00040 0.00040 0.15810 D87 2.24021 0.00000 0.00000 0.00043 0.00043 2.24065 D88 -1.92790 0.00000 0.00000 0.00040 0.00040 -1.92751 D89 -1.57605 -0.00001 0.00000 -0.00032 -0.00032 -1.57636 D90 -0.48275 0.00000 0.00000 0.00033 0.00033 -0.48241 D91 0.48274 0.00000 0.00000 -0.00031 -0.00031 0.48243 D92 1.57604 0.00001 0.00000 0.00034 0.00034 1.57638 D93 2.59496 0.00000 0.00000 -0.00036 -0.00036 2.59459 D94 -2.59493 0.00000 0.00000 0.00029 0.00029 -2.59464 D95 0.00007 0.00000 0.00000 -0.00022 -0.00022 -0.00015 D96 2.90008 0.00000 0.00000 -0.00010 -0.00010 2.89998 D97 -2.90001 0.00000 0.00000 -0.00012 -0.00012 -2.90013 D98 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001644 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-2.764655D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,13) 2.3154 -DE/DX = 0.0 ! ! R4 R(1,22) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,11) 2.3156 -DE/DX = 0.0 ! ! R8 R(2,20) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0989 -DE/DX = 0.0 ! ! R11 R(3,6) 1.5582 -DE/DX = 0.0 ! ! R12 R(4,19) 2.3514 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0955 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,19) 2.3514 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0773 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3892 -DE/DX = 0.0 ! ! R18 R(11,15) 1.3929 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0773 -DE/DX = 0.0 ! ! R20 R(13,16) 1.3929 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4245 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4245 -DE/DX = 0.0 ! ! R23 R(17,18) 1.098 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0987 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0883 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4078 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0883 -DE/DX = 0.0 ! ! A1 A(3,1,10) 115.5315 -DE/DX = 0.0 ! ! A2 A(3,1,13) 93.7329 -DE/DX = 0.0 ! ! A3 A(3,1,22) 120.244 -DE/DX = 0.0 ! ! A4 A(10,1,13) 99.6523 -DE/DX = 0.0 ! ! A5 A(10,1,22) 119.2239 -DE/DX = 0.0 ! ! A6 A(13,1,22) 98.9737 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.5329 -DE/DX = 0.0 ! ! A8 A(6,2,11) 93.7269 -DE/DX = 0.0 ! ! A9 A(6,2,20) 120.247 -DE/DX = 0.0 ! ! A10 A(9,2,11) 99.6519 -DE/DX = 0.0 ! ! A11 A(9,2,20) 119.2249 -DE/DX = 0.0 ! ! A12 A(11,2,20) 98.9681 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.4983 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.6814 -DE/DX = 0.0 ! ! A15 A(1,3,6) 112.7311 -DE/DX = 0.0 ! ! A16 A(4,3,5) 105.6681 -DE/DX = 0.0 ! ! A17 A(4,3,6) 111.6633 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.2789 -DE/DX = 0.0 ! ! A19 A(3,4,19) 123.52 -DE/DX = 0.0 ! ! A20 A(2,6,3) 112.7308 -DE/DX = 0.0 ! ! A21 A(2,6,7) 109.4983 -DE/DX = 0.0 ! ! A22 A(2,6,8) 107.6825 -DE/DX = 0.0 ! ! A23 A(3,6,7) 111.6635 -DE/DX = 0.0 ! ! A24 A(3,6,8) 109.2787 -DE/DX = 0.0 ! ! A25 A(7,6,8) 105.6674 -DE/DX = 0.0 ! ! A26 A(6,7,19) 123.5216 -DE/DX = 0.0 ! ! A27 A(2,11,12) 88.4697 -DE/DX = 0.0 ! ! A28 A(2,11,13) 106.8142 -DE/DX = 0.0 ! ! A29 A(2,11,15) 106.8875 -DE/DX = 0.0 ! ! A30 A(12,11,13) 127.1102 -DE/DX = 0.0 ! ! A31 A(12,11,15) 114.2793 -DE/DX = 0.0 ! ! A32 A(13,11,15) 108.997 -DE/DX = 0.0 ! ! A33 A(1,13,11) 106.8203 -DE/DX = 0.0 ! ! A34 A(1,13,14) 88.4792 -DE/DX = 0.0 ! ! A35 A(1,13,16) 106.8892 -DE/DX = 0.0 ! ! A36 A(11,13,14) 127.1054 -DE/DX = 0.0 ! ! A37 A(11,13,16) 108.9939 -DE/DX = 0.0 ! ! A38 A(14,13,16) 114.2764 -DE/DX = 0.0 ! ! A39 A(11,15,17) 106.8827 -DE/DX = 0.0 ! ! A40 A(13,16,17) 106.8833 -DE/DX = 0.0 ! ! A41 A(15,17,16) 107.3902 -DE/DX = 0.0 ! ! A42 A(15,17,18) 109.7867 -DE/DX = 0.0 ! ! A43 A(15,17,19) 109.8871 -DE/DX = 0.0 ! ! A44 A(16,17,18) 109.7876 -DE/DX = 0.0 ! ! A45 A(16,17,19) 109.8881 -DE/DX = 0.0 ! ! A46 A(18,17,19) 110.0597 -DE/DX = 0.0 ! ! A47 A(4,19,7) 60.4389 -DE/DX = 0.0 ! ! A48 A(4,19,17) 104.4815 -DE/DX = 0.0 ! ! A49 A(7,19,17) 104.4803 -DE/DX = 0.0 ! ! A50 A(2,20,21) 120.2856 -DE/DX = 0.0 ! ! A51 A(2,20,22) 118.4545 -DE/DX = 0.0 ! ! A52 A(21,20,22) 119.779 -DE/DX = 0.0 ! ! A53 A(1,22,20) 118.4524 -DE/DX = 0.0 ! ! A54 A(1,22,23) 120.2865 -DE/DX = 0.0 ! ! A55 A(20,22,23) 119.7793 -DE/DX = 0.0 ! ! D1 D(10,1,3,4) -47.6208 -DE/DX = 0.0 ! ! D2 D(10,1,3,5) 66.8089 -DE/DX = 0.0 ! ! D3 D(10,1,3,6) -172.5757 -DE/DX = 0.0 ! ! D4 D(13,1,3,4) 54.934 -DE/DX = 0.0 ! ! D5 D(13,1,3,5) 169.3637 -DE/DX = 0.0 ! ! D6 D(13,1,3,6) -70.0208 -DE/DX = 0.0 ! ! D7 D(22,1,3,4) 157.5832 -DE/DX = 0.0 ! ! D8 D(22,1,3,5) -87.9871 -DE/DX = 0.0 ! ! D9 D(22,1,3,6) 32.6284 -DE/DX = 0.0 ! ! D10 D(3,1,13,11) 64.8972 -DE/DX = 0.0 ! ! D11 D(3,1,13,14) -166.608 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -51.6622 -DE/DX = 0.0 ! ! D13 D(10,1,13,11) -178.409 -DE/DX = 0.0 ! ! D14 D(10,1,13,14) -49.9142 -DE/DX = 0.0 ! ! D15 D(10,1,13,16) 65.0316 -DE/DX = 0.0 ! ! D16 D(22,1,13,11) -56.5231 -DE/DX = 0.0 ! ! D17 D(22,1,13,14) 71.9717 -DE/DX = 0.0 ! ! D18 D(22,1,13,16) -173.0825 -DE/DX = 0.0 ! ! D19 D(3,1,22,20) -34.4445 -DE/DX = 0.0 ! ! D20 D(3,1,22,23) 159.4697 -DE/DX = 0.0 ! ! D21 D(10,1,22,20) 171.6786 -DE/DX = 0.0 ! ! D22 D(10,1,22,23) 5.5928 -DE/DX = 0.0 ! ! D23 D(13,1,22,20) 65.2485 -DE/DX = 0.0 ! ! D24 D(13,1,22,23) -100.8373 -DE/DX = 0.0 ! ! D25 D(9,2,6,3) 172.5744 -DE/DX = 0.0 ! ! D26 D(9,2,6,7) 47.6196 -DE/DX = 0.0 ! ! D27 D(9,2,6,8) -66.8099 -DE/DX = 0.0 ! ! D28 D(11,2,6,3) 70.0229 -DE/DX = 0.0 ! ! D29 D(11,2,6,7) -54.932 -DE/DX = 0.0 ! ! D30 D(11,2,6,8) -169.3614 -DE/DX = 0.0 ! ! D31 D(20,2,6,3) -32.6166 -DE/DX = 0.0 ! ! D32 D(20,2,6,7) -157.5715 -DE/DX = 0.0 ! ! D33 D(20,2,6,8) 87.9991 -DE/DX = 0.0 ! ! D34 D(6,2,11,12) 166.6059 -DE/DX = 0.0 ! ! D35 D(6,2,11,13) -64.899 -DE/DX = 0.0 ! ! D36 D(6,2,11,15) 51.6601 -DE/DX = 0.0 ! ! D37 D(9,2,11,12) 49.912 -DE/DX = 0.0 ! ! D38 D(9,2,11,13) 178.4071 -DE/DX = 0.0 ! ! D39 D(9,2,11,15) -65.0337 -DE/DX = 0.0 ! ! D40 D(20,2,11,12) -71.9731 -DE/DX = 0.0 ! ! D41 D(20,2,11,13) 56.5221 -DE/DX = 0.0 ! ! D42 D(20,2,11,15) 173.0812 -DE/DX = 0.0 ! ! D43 D(6,2,20,21) -159.4746 -DE/DX = 0.0 ! ! D44 D(6,2,20,22) 34.4357 -DE/DX = 0.0 ! ! D45 D(9,2,20,21) -5.5841 -DE/DX = 0.0 ! ! D46 D(9,2,20,22) -171.6738 -DE/DX = 0.0 ! ! D47 D(11,2,20,21) 100.8423 -DE/DX = 0.0 ! ! D48 D(11,2,20,22) -65.2474 -DE/DX = 0.0 ! ! D49 D(1,3,4,19) -101.4499 -DE/DX = 0.0 ! ! D50 D(5,3,4,19) 142.8314 -DE/DX = 0.0 ! ! D51 D(6,3,4,19) 24.1212 -DE/DX = 0.0 ! ! D52 D(1,3,6,2) -0.0063 -DE/DX = 0.0 ! ! D53 D(1,3,6,7) 123.7594 -DE/DX = 0.0 ! ! D54 D(1,3,6,8) -119.7037 -DE/DX = 0.0 ! ! D55 D(4,3,6,2) -123.772 -DE/DX = 0.0 ! ! D56 D(4,3,6,7) -0.0064 -DE/DX = 0.0 ! ! D57 D(4,3,6,8) 116.5305 -DE/DX = 0.0 ! ! D58 D(5,3,6,2) 119.6902 -DE/DX = 0.0 ! ! D59 D(5,3,6,7) -116.5442 -DE/DX = 0.0 ! ! D60 D(5,3,6,8) -0.0072 -DE/DX = 0.0 ! ! D61 D(3,4,19,7) -26.0711 -DE/DX = 0.0 ! ! D62 D(3,4,19,17) 72.5797 -DE/DX = 0.0 ! ! D63 D(2,6,7,19) 101.4593 -DE/DX = 0.0 ! ! D64 D(3,6,7,19) -24.1115 -DE/DX = 0.0 ! ! D65 D(8,6,7,19) -142.8212 -DE/DX = 0.0 ! ! D66 D(6,7,19,4) 26.0667 -DE/DX = 0.0 ! ! D67 D(6,7,19,17) -72.5861 -DE/DX = 0.0 ! ! D68 D(2,11,13,1) 0.0002 -DE/DX = 0.0 ! ! D69 D(2,11,13,14) -101.1808 -DE/DX = 0.0 ! ! D70 D(2,11,13,16) 115.1533 -DE/DX = 0.0 ! ! D71 D(12,11,13,1) 101.1657 -DE/DX = 0.0 ! ! D72 D(12,11,13,14) -0.0153 -DE/DX = 0.0 ! ! D73 D(12,11,13,16) -143.6811 -DE/DX = 0.0 ! ! D74 D(15,11,13,1) -115.1493 -DE/DX = 0.0 ! ! D75 D(15,11,13,14) 143.6696 -DE/DX = 0.0 ! ! D76 D(15,11,13,16) 0.0038 -DE/DX = 0.0 ! ! D77 D(2,11,15,17) -109.4623 -DE/DX = 0.0 ! ! D78 D(12,11,15,17) 154.4342 -DE/DX = 0.0 ! ! D79 D(13,11,15,17) 5.6398 -DE/DX = 0.0 ! ! D80 D(1,13,16,17) 109.4626 -DE/DX = 0.0 ! ! D81 D(11,13,16,17) -5.646 -DE/DX = 0.0 ! ! D82 D(14,13,16,17) -154.4232 -DE/DX = 0.0 ! ! D83 D(11,15,17,16) -9.0333 -DE/DX = 0.0 ! ! D84 D(11,15,17,18) -128.353 -DE/DX = 0.0 ! ! D85 D(11,15,17,19) 110.4638 -DE/DX = 0.0 ! ! D86 D(13,16,17,15) 9.0356 -DE/DX = 0.0 ! ! D87 D(13,16,17,18) 128.3548 -DE/DX = 0.0 ! ! D88 D(13,16,17,19) -110.4608 -DE/DX = 0.0 ! ! D89 D(15,17,19,4) -90.3007 -DE/DX = 0.0 ! ! D90 D(15,17,19,7) -27.6593 -DE/DX = 0.0 ! ! D91 D(16,17,19,4) 27.6591 -DE/DX = 0.0 ! ! D92 D(16,17,19,7) 90.3005 -DE/DX = 0.0 ! ! D93 D(18,17,19,4) 148.68 -DE/DX = 0.0 ! ! D94 D(18,17,19,7) -148.6785 -DE/DX = 0.0 ! ! D95 D(2,20,22,1) 0.0039 -DE/DX = 0.0 ! ! D96 D(2,20,22,23) 166.1622 -DE/DX = 0.0 ! ! D97 D(21,20,22,1) -166.1581 -DE/DX = 0.0 ! ! D98 D(21,20,22,23) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011044 -0.097587 0.015137 2 6 0 0.010561 2.631463 0.016788 3 6 0 -0.435470 0.486990 1.339705 4 1 0 -1.418209 0.082190 1.605346 5 1 0 0.254300 0.123879 2.114256 6 6 0 -0.435827 2.045148 1.340616 7 1 0 -1.418783 2.449190 1.606621 8 1 0 0.253681 2.407667 2.115680 9 1 0 -0.092002 3.711660 -0.076630 10 1 0 -0.091027 -1.177725 -0.079493 11 6 0 -1.905286 1.961707 -1.098123 12 1 0 -1.625479 2.612201 -1.909956 13 6 0 -1.904900 0.572490 -1.098887 14 1 0 -1.624929 -0.076887 -1.911565 15 8 0 -2.988677 2.414409 -0.348787 16 8 0 -2.988131 0.118423 -0.350093 17 6 0 -3.597099 1.265932 0.234404 18 1 0 -4.673736 1.265807 0.018860 19 1 0 -3.430182 1.265364 1.320310 20 6 0 0.952941 1.971449 -0.757162 21 1 0 1.518352 2.512524 -1.513432 22 6 0 0.953233 0.563694 -0.757993 23 1 0 1.518867 0.023742 -1.514896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729051 0.000000 3 C 1.515119 2.558871 0.000000 4 H 2.145658 3.326213 1.095538 0.000000 5 H 2.124740 3.278225 1.098891 1.748718 0.000000 6 C 2.558887 1.515107 1.558158 2.210963 2.183133 7 H 3.326154 2.145650 2.210968 2.367001 2.909291 8 H 3.278331 2.124745 2.183132 2.909209 2.283789 9 H 3.811745 1.089068 3.538710 4.214370 4.218066 10 H 1.089069 3.811759 2.214507 2.487465 2.574094 11 C 3.025287 2.315614 3.205957 3.328449 4.284951 12 H 3.705016 2.527714 4.061150 4.336042 5.091129 13 C 2.315361 3.025408 2.848380 2.791082 3.897138 14 H 2.527651 3.705203 3.507639 3.526571 4.447364 15 O 3.929490 3.029221 3.617294 3.424069 4.672259 16 O 3.029043 3.929647 3.083396 2.507929 4.072640 17 C 3.863413 3.863579 3.438654 2.833424 4.435246 18 H 4.879142 4.879309 4.507115 3.810032 5.475420 19 H 3.924685 3.924807 3.094276 2.351421 3.938115 20 C 2.400943 1.386613 2.920301 3.843578 3.485205 21 H 3.379524 2.151547 4.007568 4.925108 4.523668 22 C 1.386630 2.400955 2.516886 3.382447 2.988604 23 H 2.151570 3.379534 3.490384 4.285527 3.844463 6 7 8 9 10 6 C 0.000000 7 H 1.095541 0.000000 8 H 1.098893 1.748714 0.000000 9 H 2.214512 2.487470 2.574125 0.000000 10 H 3.538716 4.214313 4.218133 4.889386 0.000000 11 C 2.848460 2.791051 3.897249 2.719151 3.766322 12 H 3.507569 3.526415 4.447338 2.630863 4.479808 13 C 3.205943 3.328376 4.284949 3.766430 2.718925 14 H 4.061241 4.336035 5.091256 4.479948 2.630815 15 O 3.083420 2.507867 4.072656 3.185537 4.623021 16 O 3.617322 3.424041 4.672260 4.623169 3.185347 17 C 3.438680 2.833397 4.435230 4.285327 4.285153 18 H 4.507137 3.810000 5.475393 5.194574 5.194396 19 H 3.094291 2.351414 3.938060 4.367980 4.367847 20 C 2.516899 3.382422 2.988725 2.140879 3.386208 21 H 3.490394 4.285499 3.844587 2.468920 4.273666 22 C 2.920334 3.843560 3.485342 3.386216 2.140883 23 H 4.007600 4.925084 4.523812 4.273669 2.468940 11 12 13 14 15 11 C 0.000000 12 H 1.077268 0.000000 13 C 1.389217 2.212765 0.000000 14 H 2.212725 2.689088 1.077274 0.000000 15 O 1.392903 2.081989 2.264926 3.241703 0.000000 16 O 2.264906 3.241747 1.392932 2.081985 2.295987 17 C 2.263176 3.209051 2.263199 3.209020 1.424531 18 H 3.065330 3.850322 3.065372 3.850273 2.072167 19 H 2.942622 3.937708 2.942631 3.937715 2.073913 20 C 2.878508 2.896160 3.200174 3.489089 3.987396 21 H 3.492446 3.170306 3.956543 4.091916 4.656107 22 C 3.200197 3.489004 2.878404 2.896203 4.373928 23 H 3.956543 4.091834 3.492330 3.170320 5.233837 16 17 18 19 20 16 O 0.000000 17 C 1.424520 0.000000 18 H 2.072169 1.098001 0.000000 19 H 2.073916 1.098660 1.800055 0.000000 20 C 4.373952 4.709971 5.723603 4.901654 0.000000 21 H 5.233877 5.547681 6.499552 5.837251 1.088300 22 C 3.987354 4.709938 5.723569 4.901633 1.407756 23 H 4.656046 5.547630 6.499498 5.837218 2.165178 21 22 23 21 H 0.000000 22 C 2.165176 0.000000 23 H 2.488782 1.088298 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 1.193884 -1.364521 0.078258 2 6 0 1.194094 1.364530 0.078073 3 6 0 0.792570 -0.778942 1.416776 4 1 0 -0.180715 -1.183312 1.715783 5 1 0 1.508062 -1.141711 2.167796 6 6 0 0.792608 0.779216 1.416642 7 1 0 -0.180692 1.183689 1.715471 8 1 0 1.508025 1.142078 2.167691 9 1 0 1.088682 2.444690 -0.012554 10 1 0 1.088417 -2.444696 -0.012133 11 6 0 -0.758528 0.694519 -0.970936 12 1 0 -0.506192 1.344397 -1.792210 13 6 0 -0.758493 -0.694698 -0.970770 14 1 0 -0.506325 -1.344691 -1.792013 15 8 0 -1.815844 1.148001 -0.185686 16 8 0 -1.815879 -1.147986 -0.185452 17 6 0 -2.404458 0.000071 0.418532 18 1 0 -3.487771 0.000078 0.239532 19 1 0 -2.200902 0.000187 1.498170 20 6 0 2.109599 0.703756 -0.726865 21 1 0 2.649230 1.244179 -1.502196 22 6 0 2.109534 -0.703999 -0.726750 23 1 0 2.649114 -1.244603 -1.501988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100542 1.0126957 0.9486297 ********************************************************************** 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 -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 2 2S 0.00006 -0.00014 0.00012 -0.00041 -0.00085 3 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 4 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 5 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 6 3S -0.00061 0.00098 -0.00079 0.00148 0.00369 7 3PX 0.00008 0.00010 0.00019 -0.00090 -0.00076 8 3PY -0.00031 0.00038 -0.00067 0.00036 0.00137 9 3PZ -0.00014 -0.00019 -0.00037 0.00000 -0.00002 10 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 11 4YY 0.00001 -0.00002 0.00004 -0.00020 -0.00028 12 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 13 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 14 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 15 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 17 2S -0.00015 0.00001 0.00012 -0.00041 0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00113 -0.00019 -0.00079 0.00149 -0.00369 22 3PX 0.00006 0.00011 0.00019 -0.00090 0.00076 23 3PY -0.00047 0.00014 0.00067 -0.00037 0.00137 24 3PZ -0.00012 -0.00020 -0.00037 0.00000 0.00002 25 4XX 0.00003 0.00001 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 30 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 31 3 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 32 2S -0.00005 -0.00003 -0.00005 -0.00012 -0.00029 33 2PX 0.00002 -0.00001 0.00006 0.00013 0.00015 34 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 35 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 36 3S 0.00049 0.00007 0.00051 -0.00023 0.00028 37 3PX -0.00003 -0.00012 -0.00002 -0.00054 -0.00141 38 3PY 0.00011 -0.00017 -0.00001 0.00019 0.00084 39 3PZ -0.00033 0.00032 -0.00041 -0.00027 -0.00056 40 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 41 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 42 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 43 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 44 4XZ -0.00002 0.00003 -0.00003 -0.00001 -0.00003 45 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 46 4 H 1S -0.00005 0.00008 -0.00007 -0.00004 -0.00018 47 2S 0.00008 -0.00044 0.00010 -0.00027 -0.00023 48 5 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 49 2S 0.00008 -0.00009 0.00012 0.00049 0.00083 50 6 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 51 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 52 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 53 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 54 2PZ -0.00003 0.00000 0.00000 0.00020 -0.00027 55 3S -0.00012 0.00048 0.00051 -0.00023 -0.00029 56 3PX -0.00010 -0.00007 -0.00002 -0.00054 0.00141 57 3PY 0.00020 -0.00004 0.00001 -0.00019 0.00084 58 3PZ 0.00042 -0.00018 -0.00041 -0.00027 0.00056 59 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 60 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 61 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 62 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 63 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 64 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 65 7 H 1S 0.00010 -0.00002 -0.00007 -0.00004 0.00018 66 2S -0.00044 -0.00009 0.00010 -0.00027 0.00023 67 8 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 68 2S -0.00012 0.00004 0.00012 0.00049 -0.00082 69 9 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 70 2S 0.00010 -0.00003 -0.00025 -0.00007 -0.00001 71 10 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 72 2S -0.00007 0.00008 -0.00025 -0.00007 0.00001 73 11 C 1S 0.00001 0.00000 -0.00012 0.70305 -0.70135 74 2S 0.00029 0.00012 -0.00038 0.03465 -0.03555 75 2PX -0.00026 -0.00001 -0.00006 -0.00041 0.00036 76 2PY 0.00014 0.00005 0.00014 0.00024 0.00010 77 2PZ 0.00021 0.00001 0.00002 0.00060 -0.00067 78 3S -0.00225 -0.00016 0.00089 -0.00719 0.01898 79 3PX 0.00109 -0.00019 -0.00066 -0.00005 -0.00024 80 3PY -0.00062 -0.00018 -0.00057 -0.00047 -0.00480 81 3PZ -0.00093 0.00025 0.00080 -0.00081 0.00264 82 4XX 0.00012 -0.00001 0.00007 -0.00640 0.00610 83 4YY 0.00012 -0.00009 -0.00003 -0.00646 0.00589 84 4ZZ 0.00006 -0.00003 -0.00003 -0.00636 0.00604 85 4XY -0.00007 -0.00004 0.00004 -0.00009 -0.00002 86 4XZ -0.00007 0.00000 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0.00006 0.00039 0.00139 0.00070 107 15 O 1S 0.97441 0.18967 -0.00007 -0.00003 0.00014 108 2S 0.02525 0.00498 0.00001 0.00009 0.00035 109 2PX 0.00026 0.00005 0.00009 -0.00008 0.00006 110 2PY -0.00087 -0.00015 0.00000 -0.00004 -0.00003 111 2PZ -0.00010 0.00000 -0.00006 0.00006 -0.00002 112 3S 0.01299 0.00233 0.00114 0.00001 -0.00351 113 3PX 0.00037 -0.00004 -0.00053 0.00028 -0.00045 114 3PY -0.00035 -0.00017 0.00039 0.00072 0.00031 115 3PZ -0.00015 -0.00003 0.00039 -0.00014 -0.00008 116 4XX -0.00807 -0.00155 -0.00010 -0.00015 0.00038 117 4YY -0.00814 -0.00163 -0.00050 -0.00004 0.00038 118 4ZZ -0.00808 -0.00155 -0.00002 -0.00008 0.00034 119 4XY -0.00001 0.00000 -0.00016 0.00009 -0.00017 120 4XZ 0.00004 0.00003 0.00020 0.00032 -0.00037 121 4YZ 0.00002 0.00000 0.00020 -0.00004 0.00013 122 16 O 1S -0.18966 0.97442 -0.00007 -0.00003 -0.00014 123 2S -0.00485 0.02527 0.00001 0.00009 -0.00035 124 2PX -0.00005 0.00026 0.00009 -0.00008 -0.00006 125 2PY -0.00019 0.00086 0.00000 0.00004 -0.00003 126 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0.00000 179 3PX 0.00012 0.00059 0.00000 0.00000 0.10336 180 3PY -0.00334 -0.01421 0.00000 0.00000 0.00000 181 3PZ 0.00019 -0.00034 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00011 -0.00113 -0.00672 0.00000 183 4YY 0.00002 -0.00017 -0.00134 -0.00218 0.00000 184 4ZZ 0.00000 0.00014 -0.00127 -0.00380 0.00000 185 4XY 0.00003 0.00012 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00005 0.00026 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 -0.00093 -0.00198 0.03084 0.02436 189 2S -0.00093 -0.00553 -0.00120 0.01190 0.01601 176 177 178 179 180 176 2PY 0.41335 177 2PZ 0.00000 0.39023 178 3S 0.00000 0.00000 0.25011 179 3PX 0.00000 0.00000 0.00000 0.12000 180 3PY 0.07887 0.00000 0.00000 0.00000 0.06237 181 3PZ 0.00000 0.09568 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00354 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00196 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00155 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02407 0.04947 0.04347 0.00828 0.01001 189 2S 0.01556 0.03424 0.03825 0.00516 0.00740 181 182 183 184 185 181 3PZ 0.09330 182 4XX 0.00000 0.00092 183 4YY 0.00000 -0.00008 0.00114 184 4ZZ 0.00000 0.00007 -0.00006 0.00089 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00095 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02191 -0.00039 -0.00082 0.00160 0.00114 189 2S 0.02134 0.00025 -0.00135 0.00254 0.00027 186 187 188 189 186 4XZ 0.00067 187 4YZ 0.00000 0.00117 188 23 H 1S 0.00172 0.00226 0.21693 189 2S 0.00030 0.00052 0.11783 0.17163 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70383 3 2PX 0.61234 4 2PY 0.72534 5 2PZ 0.68246 6 3S 0.59623 7 3PX 0.32768 8 3PY 0.24311 9 3PZ 0.25793 10 4XX -0.01515 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00662 15 4YZ 0.00631 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61234 19 2PY 0.72535 20 2PZ 0.68247 21 3S 0.59620 22 3PX 0.32770 23 3PY 0.24310 24 3PZ 0.25793 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99220 32 2S 0.68132 33 2PX 0.72499 34 2PY 0.68460 35 2PZ 0.69614 36 3S 0.58932 37 3PX 0.33283 38 3PY 0.27009 39 3PZ 0.28726 40 4XX 0.00505 41 4YY -0.00217 42 4ZZ -0.00062 43 4XY 0.00716 44 4XZ 0.00969 45 4YZ 0.00762 46 4 H 1S 0.53199 47 2S 0.32148 48 5 H 1S 0.52953 49 2S 0.32409 50 6 C 1S 1.99220 51 2S 0.68132 52 2PX 0.72499 53 2PY 0.68461 54 2PZ 0.69614 55 3S 0.58933 56 3PX 0.33283 57 3PY 0.27010 58 3PZ 0.28726 59 4XX 0.00505 60 4YY -0.00217 61 4ZZ -0.00062 62 4XY 0.00716 63 4XZ 0.00969 64 4YZ 0.00762 65 7 H 1S 0.53199 66 2S 0.32148 67 8 H 1S 0.52953 68 2S 0.32410 69 9 H 1S 0.53359 70 2S 0.34361 71 10 H 1S 0.53359 72 2S 0.34361 73 11 C 1S 1.99219 74 2S 0.70394 75 2PX 0.59317 76 2PY 0.75708 77 2PZ 0.65430 78 3S 0.49497 79 3PX 0.25387 80 3PY 0.17398 81 3PZ 0.26761 82 4XX -0.00743 83 4YY 0.00526 84 4ZZ -0.00002 85 4XY 0.01112 86 4XZ 0.01090 87 4YZ 0.01425 88 12 H 1S 0.52971 89 2S 0.30213 90 13 C 1S 1.99219 91 2S 0.70394 92 2PX 0.59316 93 2PY 0.75709 94 2PZ 0.65429 95 3S 0.49500 96 3PX 0.25387 97 3PY 0.17400 98 3PZ 0.26760 99 4XX -0.00742 100 4YY 0.00527 101 4ZZ -0.00003 102 4XY 0.01112 103 4XZ 0.01091 104 4YZ 0.01425 105 14 H 1S 0.52971 106 2S 0.30213 107 15 O 1S 1.99234 108 2S 0.89932 109 2PX 0.93693 110 2PY 0.96354 111 2PZ 1.01238 112 3S 1.00628 113 3PX 0.52120 114 3PY 0.55963 115 3PZ 0.56883 116 4XX 0.00128 117 4YY -0.00122 118 4ZZ -0.00484 119 4XY 0.00766 120 4XZ 0.00371 121 4YZ 0.00695 122 16 O 1S 1.99234 123 2S 0.89932 124 2PX 0.93692 125 2PY 0.96351 126 2PZ 1.01242 127 3S 1.00629 128 3PX 0.52120 129 3PY 0.55961 130 3PZ 0.56887 131 4XX 0.00128 132 4YY -0.00122 133 4ZZ -0.00485 134 4XY 0.00766 135 4XZ 0.00371 136 4YZ 0.00695 137 17 C 1S 1.99193 138 2S 0.70993 139 2PX 0.72993 140 2PY 0.53053 141 2PZ 0.72498 142 3S 0.45538 143 3PX 0.24757 144 3PY 0.09851 145 3PZ 0.23709 146 4XX 0.01406 147 4YY 0.00334 148 4ZZ 0.01373 149 4XY 0.01769 150 4XZ 0.00681 151 4YZ 0.01935 152 18 H 1S 0.54013 153 2S 0.30934 154 19 H 1S 0.54160 155 2S 0.31780 156 20 C 1S 1.99191 157 2S 0.70501 158 2PX 0.64893 159 2PY 0.74795 160 2PZ 0.68316 161 3S 0.50003 162 3PX 0.32199 163 3PY 0.20203 164 3PZ 0.30108 165 4XX -0.01177 166 4YY 0.00154 167 4ZZ -0.00527 168 4XY 0.00869 169 4XZ 0.00540 170 4YZ 0.00997 171 21 H 1S 0.53307 172 2S 0.35110 173 22 C 1S 1.99191 174 2S 0.70501 175 2PX 0.64894 176 2PY 0.74794 177 2PZ 0.68316 178 3S 0.50003 179 3PX 0.32197 180 3PY 0.20204 181 3PZ 0.30109 182 4XX -0.01176 183 4YY 0.00155 184 4ZZ -0.00528 185 4XY 0.00869 186 4XZ 0.00540 187 4YZ 0.00997 188 23 H 1S 0.53307 189 2S 0.35110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999307 -0.022705 0.374479 -0.033808 -0.039439 -0.033026 2 C -0.022705 4.999276 -0.033027 0.001389 0.002383 0.374487 3 C 0.374479 -0.033027 5.060552 0.352752 0.375826 0.333676 4 H -0.033808 0.001389 0.352752 0.605940 -0.042571 -0.027674 5 H -0.039439 0.002383 0.375826 -0.042571 0.602105 -0.034062 6 C -0.033026 0.374487 0.333676 -0.027674 -0.034062 5.060545 7 H 0.001388 -0.033807 -0.027673 -0.012410 0.004406 0.352749 8 H 0.002385 -0.039441 -0.034064 0.004405 -0.012450 0.375828 9 H 0.000137 0.361916 0.005215 -0.000156 -0.000112 -0.051198 10 H 0.361915 0.000137 -0.051197 -0.000666 -0.000656 0.005215 11 C -0.006325 0.109685 -0.014422 0.000554 0.000341 -0.004118 12 H 0.001041 -0.018635 0.000286 -0.000050 0.000003 0.000461 13 C 0.109715 -0.006323 -0.004128 -0.010499 0.002065 -0.014417 14 H -0.018646 0.001042 0.000462 0.000522 -0.000059 0.000286 15 O -0.000389 -0.010799 0.000321 0.000123 -0.000028 -0.004493 16 O -0.010801 -0.000388 -0.004492 0.013070 0.000029 0.000320 17 C 0.000261 0.000261 -0.000444 -0.000290 -0.000014 -0.000445 18 H -0.000074 -0.000074 0.000065 0.000258 -0.000002 0.000065 19 H 0.000713 0.000713 0.000522 -0.001798 0.000088 0.000522 20 C -0.043947 0.553392 -0.031230 0.001073 0.001689 -0.023526 21 H 0.006076 -0.052127 -0.000156 0.000017 -0.000001 0.005698 22 C 0.553350 -0.043953 -0.023522 0.003494 -0.005868 -0.031229 23 H -0.052127 0.006076 0.005698 -0.000199 -0.000050 -0.000156 7 8 9 10 11 12 1 C 0.001388 0.002385 0.000137 0.361915 -0.006325 0.001041 2 C -0.033807 -0.039441 0.361916 0.000137 0.109685 -0.018635 3 C -0.027673 -0.034064 0.005215 -0.051197 -0.014422 0.000286 4 H -0.012410 0.004405 -0.000156 -0.000666 0.000554 -0.000050 5 H 0.004406 -0.012450 -0.000112 -0.000656 0.000341 0.000003 6 C 0.352749 0.375828 -0.051198 0.005215 -0.004118 0.000461 7 H 0.605946 -0.042574 -0.000666 -0.000156 -0.010503 0.000522 8 H -0.042574 0.602108 -0.000656 -0.000112 0.002064 -0.000059 9 H -0.000666 -0.000656 0.613630 -0.000004 -0.008905 -0.000380 10 H -0.000156 -0.000112 -0.000004 0.613631 0.001100 -0.000034 11 C -0.010503 0.002064 -0.008905 0.001100 4.923697 0.381023 12 H 0.000522 -0.000059 -0.000380 -0.000034 0.381023 0.540713 13 C 0.000554 0.000341 0.001099 -0.008909 0.490186 -0.042182 14 H -0.000050 0.000003 -0.000034 -0.000381 -0.042181 -0.000192 15 O 0.013073 0.000029 0.000524 -0.000011 0.230636 -0.036733 16 O 0.000123 -0.000028 -0.000011 0.000524 -0.039161 0.002500 17 C -0.000290 -0.000014 -0.000038 -0.000038 -0.058169 0.005649 18 H 0.000259 -0.000002 0.000000 0.000000 0.003980 0.000082 19 H -0.001799 0.000088 0.000009 0.000009 0.004885 -0.000393 20 C 0.003493 -0.005866 -0.042415 0.007379 -0.016889 -0.004215 21 H -0.000199 -0.000050 -0.007994 -0.000145 0.000631 0.000298 22 C 0.001073 0.001688 0.007379 -0.042416 -0.022842 0.002108 23 H 0.000017 -0.000001 -0.000145 -0.007993 -0.000074 0.000020 13 14 15 16 17 18 1 C 0.109715 -0.018646 -0.000389 -0.010801 0.000261 -0.000074 2 C -0.006323 0.001042 -0.010799 -0.000388 0.000261 -0.000074 3 C -0.004128 0.000462 0.000321 -0.004492 -0.000444 0.000065 4 H -0.010499 0.000522 0.000123 0.013070 -0.000290 0.000258 5 H 0.002065 -0.000059 -0.000028 0.000029 -0.000014 -0.000002 6 C -0.014417 0.000286 -0.004493 0.000320 -0.000445 0.000065 7 H 0.000554 -0.000050 0.013073 0.000123 -0.000290 0.000259 8 H 0.000341 0.000003 0.000029 -0.000028 -0.000014 -0.000002 9 H 0.001099 -0.000034 0.000524 -0.000011 -0.000038 0.000000 10 H -0.008909 -0.000381 -0.000011 0.000524 -0.000038 0.000000 11 C 0.490186 -0.042181 0.230636 -0.039161 -0.058169 0.003980 12 H -0.042182 -0.000192 -0.036733 0.002500 0.005649 0.000082 13 C 4.923726 0.381023 -0.039162 0.230622 -0.058171 0.003981 14 H 0.381023 0.540733 0.002500 -0.036734 0.005648 0.000082 15 O -0.039162 0.002500 8.190585 -0.042474 0.255628 -0.035478 16 O 0.230622 -0.036734 -0.042474 8.190608 0.255641 -0.035479 17 C -0.058171 0.005648 0.255628 0.255641 4.669087 0.366200 18 H 0.003981 0.000082 -0.035478 -0.035479 0.366200 0.618342 19 H 0.004884 -0.000394 -0.050903 -0.050904 0.360630 -0.072749 20 C -0.022835 0.002107 0.000580 0.000474 -0.000126 0.000006 21 H -0.000074 0.000020 -0.000014 0.000001 0.000000 0.000000 22 C -0.016914 -0.004215 0.000474 0.000580 -0.000126 0.000006 23 H 0.000631 0.000298 0.000001 -0.000014 0.000000 0.000000 19 20 21 22 23 1 C 0.000713 -0.043947 0.006076 0.553350 -0.052127 2 C 0.000713 0.553392 -0.052127 -0.043953 0.006076 3 C 0.000522 -0.031230 -0.000156 -0.023522 0.005698 4 H -0.001798 0.001073 0.000017 0.003494 -0.000199 5 H 0.000088 0.001689 -0.000001 -0.005868 -0.000050 6 C 0.000522 -0.023526 0.005698 -0.031229 -0.000156 7 H -0.001799 0.003493 -0.000199 0.001073 0.000017 8 H 0.000088 -0.005866 -0.000050 0.001688 -0.000001 9 H 0.000009 -0.042415 -0.007994 0.007379 -0.000145 10 H 0.000009 0.007379 -0.000145 -0.042416 -0.007993 11 C 0.004885 -0.016889 0.000631 -0.022842 -0.000074 12 H -0.000393 -0.004215 0.000298 0.002108 0.000020 13 C 0.004884 -0.022835 -0.000074 -0.016914 0.000631 14 H -0.000394 0.002107 0.000020 -0.004215 0.000298 15 O -0.050903 0.000580 -0.000014 0.000474 0.000001 16 O -0.050904 0.000474 0.000001 0.000580 -0.000014 17 C 0.360630 -0.000126 0.000000 -0.000126 0.000000 18 H -0.072749 0.000006 0.000000 0.000006 0.000000 19 H 0.665397 -0.000061 0.000000 -0.000061 0.000000 20 C -0.000061 4.906235 0.367131 0.509960 -0.051748 21 H 0.000000 0.367131 0.624218 -0.051751 -0.007408 22 C -0.000061 0.509960 -0.051751 4.906313 0.367133 23 H 0.000000 -0.051748 -0.007408 0.367133 0.624215 Mulliken charges: 1 1 C -0.149478 2 C -0.149477 3 C -0.285498 4 H 0.146523 5 H 0.146377 6 C -0.285510 7 H 0.146525 8 H 0.146376 9 H 0.122805 10 H 0.122808 11 C 0.074806 12 H 0.168165 13 C 0.074787 14 H 0.168159 15 O -0.473991 16 O -0.474006 17 C 0.199162 18 H 0.150533 19 H 0.140604 20 C -0.110660 21 H 0.115827 22 C -0.110662 23 H 0.115826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026670 2 C -0.026671 3 C 0.007402 6 C 0.007391 11 C 0.242972 13 C 0.242947 15 O -0.473991 16 O -0.474006 17 C 0.490298 20 C 0.005167 22 C 0.005163 Electronic spatial extent (au): = 1462.9356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0003 XZ= -2.5914 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0003 XZ= -2.5914 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3441 YYY= -0.0010 ZZZ= -4.5867 XYY= 4.5873 XXY= 0.0016 XXZ= 2.3254 XZZ= -4.2953 YZZ= 0.0006 YYZ= -4.6289 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3987 YYYY= -454.0306 ZZZZ= -400.8073 XXXY= -0.0039 XXXZ= -25.2343 YYYX= 0.0002 YYYZ= 0.0003 ZZZX= 1.4107 ZZZY= -0.0023 XXYY= -270.3236 XXZZ= -230.4652 YYZZ= -137.0199 XXYZ= 0.0024 YYXZ= -2.4751 ZZXY= 0.0007 N-N= 6.505229749032D+02 E-N=-2.466014516407D+03 KE= 4.958562963148D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176839 29.026238 2 O -19.176828 29.026271 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186434 15.889959 7 O -10.186412 15.884558 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895179 19 O -0.614510 1.756406 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532357 1.336068 23 O -0.511507 1.178770 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142233 28 O -0.441062 1.574478 29 O -0.405576 1.357473 30 O -0.397902 1.212948 31 O -0.389630 1.719082 32 O -0.384144 1.292313 33 O -0.373262 1.574619 34 O -0.355250 2.367369 35 O -0.348812 1.413685 36 O -0.328576 1.796837 37 O -0.319424 1.469878 38 O -0.317079 1.391342 39 O -0.286252 1.368569 40 O -0.198000 1.279607 41 O -0.185601 1.798686 42 V -0.006976 1.479621 43 V 0.010181 1.673665 44 V 0.083769 0.939873 45 V 0.112319 0.984336 46 V 0.119120 1.771723 47 V 0.122466 1.841695 48 V 0.123158 1.000072 49 V 0.135169 1.073539 50 V 0.144246 1.535747 51 V 0.145263 1.041254 52 V 0.163925 1.653023 53 V 0.171447 1.388949 54 V 0.177644 1.367548 55 V 0.192704 1.270969 56 V 0.197721 2.353039 57 V 0.203004 1.219677 58 V 0.228815 1.314941 59 V 0.236115 1.143407 60 V 0.242696 1.411923 61 V 0.249130 1.439856 62 V 0.304401 1.683435 63 V 0.313614 1.479601 64 V 0.326622 1.752510 65 V 0.370111 2.525422 66 V 0.432155 1.929601 67 V 0.473978 1.814194 68 V 0.477944 1.842597 69 V 0.491399 1.615899 70 V 0.508273 2.036064 71 V 0.523157 2.095902 72 V 0.546507 2.522755 73 V 0.547872 1.755650 74 V 0.548669 2.108023 75 V 0.568897 2.371415 76 V 0.579354 2.171804 77 V 0.607446 2.323653 78 V 0.613359 1.951016 79 V 0.618222 1.942364 80 V 0.636317 2.359066 81 V 0.663101 2.521633 82 V 0.678638 2.532030 83 V 0.712839 2.399731 84 V 0.722948 2.418593 85 V 0.740950 2.512553 86 V 0.751916 2.579597 87 V 0.775339 2.173993 88 V 0.795756 2.393438 89 V 0.798762 2.614824 90 V 0.810663 2.533623 91 V 0.828479 2.500891 92 V 0.841995 2.285387 93 V 0.854436 2.766166 94 V 0.864518 2.706304 95 V 0.880619 2.597233 96 V 0.884471 2.488869 97 V 0.885196 2.711251 98 V 0.887090 2.867994 99 V 0.898057 2.577371 100 V 0.913802 2.700588 101 V 0.937174 2.656076 102 V 0.940278 2.589281 103 V 0.951222 2.714833 104 V 1.007968 2.256233 105 V 1.014398 2.335467 106 V 1.022972 2.836243 107 V 1.027192 2.465813 108 V 1.092046 3.076254 109 V 1.099176 2.655332 110 V 1.114143 2.822322 111 V 1.149190 2.615961 112 V 1.151811 2.999934 113 V 1.189380 2.470831 114 V 1.204062 2.547918 115 V 1.251297 2.394834 116 V 1.264443 2.522740 117 V 1.367271 2.620180 118 V 1.370432 2.851947 119 V 1.398344 2.557564 120 V 1.427156 2.655778 121 V 1.432168 2.569783 122 V 1.438607 2.643352 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731791 126 V 1.585306 2.729158 127 V 1.639972 2.848224 128 V 1.661074 2.867752 129 V 1.720401 2.847916 130 V 1.723417 2.955696 131 V 1.758449 2.889989 132 V 1.770896 3.084120 133 V 1.794201 3.089680 134 V 1.859997 3.080301 135 V 1.877740 3.223167 136 V 1.885291 3.368958 137 V 1.908434 3.243745 138 V 1.935590 3.247649 139 V 1.958243 3.420390 140 V 1.976491 3.549540 141 V 1.978281 3.713151 142 V 1.981006 3.536732 143 V 2.000548 3.502649 144 V 2.019345 3.666131 145 V 2.041528 3.521300 146 V 2.088855 3.490861 147 V 2.120259 3.689688 148 V 2.140782 3.517673 149 V 2.160264 3.640898 150 V 2.230030 3.505800 151 V 2.254890 3.549560 152 V 2.262093 3.557702 153 V 2.279789 3.600080 154 V 2.291937 3.680186 155 V 2.309525 3.817484 156 V 2.318515 3.601861 157 V 2.371180 3.779066 158 V 2.401492 3.844874 159 V 2.434364 3.875189 160 V 2.448046 3.771086 161 V 2.451423 3.854441 162 V 2.484060 3.927443 163 V 2.522273 3.909365 164 V 2.545401 4.007243 165 V 2.598869 4.362494 166 V 2.627361 4.427676 167 V 2.645162 4.262090 168 V 2.675715 4.223320 169 V 2.692962 4.304412 170 V 2.694418 4.369136 171 V 2.736161 4.291609 172 V 2.765835 4.302922 173 V 2.803848 4.577472 174 V 2.866822 4.485872 175 V 2.879869 4.651798 176 V 2.944552 4.768070 177 V 3.105787 4.916534 178 V 3.131140 4.838647 179 V 4.006180 10.862387 180 V 4.105675 10.794416 181 V 4.127679 10.147676 182 V 4.252013 10.394785 183 V 4.268109 10.249958 184 V 4.362042 10.479334 185 V 4.370215 10.258819 186 V 4.448551 10.340455 187 V 4.489379 10.367802 188 V 4.649642 10.705346 189 V 4.874504 11.552507 Total kinetic energy from orbitals= 4.958562963148D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RB3LYP|6-31G(d)|C9H12O2|JR3915|23-J an-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,0.011043991,-0.0975871105,0.0151371259|C,0.0105607598,2.6314634107 ,0.0167878477|C,-0.435470268,0.4869897593,1.3397054697|H,-1.4182088869 ,0.08219009,1.6053458786|H,0.2543000427,0.1238786739,2.114255728|C,-0. 4358274446,2.0451477579,1.3406163498|H,-1.4187828197,2.4491904595,1.60 66205994|H,0.2536805429,2.4076668938,2.1156803556|H,-0.0920024355,3.71 16596489,-0.0766299012|H,-0.0910269474,-1.177725347,-0.0794930673|C,-1 .9052861447,1.9617072653,-1.0981234217|H,-1.6254785431,2.6122010171,-1 .9099557188|C,-1.904899894,0.5724902136,-1.0988873933|H,-1.6249286725, -0.0768867065,-1.9115654932|O,-2.9886765367,2.4144093805,-0.3487869062 |O,-2.9881305147,0.1184231417,-0.3500926406|C,-3.5970993508,1.26593249 13,0.2344043375|H,-4.6737361953,1.2658073392,0.0188603126|H,-3.4301820 948,1.2653640471,1.3203100676|C,0.9529407576,1.9714494526,-0.757162085 5|H,1.5183521562,2.5125240898,-1.5134320229|C,0.9532325788,0.563693854 7,-0.7579927344|H,1.5188674997,0.023742267,-1.5148956875||Version=EM64 W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=8.388e-009|RMSF=1.441e-005| Dipole=-0.1114346,0.0000782,-0.1023554|Quadrupole=-1.0453766,-1.328538 8,2.3739154,0.0011866,-2.0468981,-0.0026822|PG=C01 [X(C9H12O2)]||@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 19 minutes 55.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 20:44:37 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_631G_Initial product_frozen_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.011043991,-0.0975871105,0.0151371259 C,0,0.0105607598,2.6314634107,0.0167878477 C,0,-0.435470268,0.4869897593,1.3397054697 H,0,-1.4182088869,0.08219009,1.6053458786 H,0,0.2543000427,0.1238786739,2.114255728 C,0,-0.4358274446,2.0451477579,1.3406163498 H,0,-1.4187828197,2.4491904595,1.6066205994 H,0,0.2536805429,2.4076668938,2.1156803556 H,0,-0.0920024355,3.7116596489,-0.0766299012 H,0,-0.0910269474,-1.177725347,-0.0794930673 C,0,-1.9052861447,1.9617072653,-1.0981234217 H,0,-1.6254785431,2.6122010171,-1.9099557188 C,0,-1.904899894,0.5724902136,-1.0988873933 H,0,-1.6249286725,-0.0768867065,-1.9115654932 O,0,-2.9886765367,2.4144093805,-0.3487869062 O,0,-2.9881305147,0.1184231417,-0.3500926406 C,0,-3.5970993508,1.2659324913,0.2344043375 H,0,-4.6737361953,1.2658073392,0.0188603126 H,0,-3.4301820948,1.2653640471,1.3203100676 C,0,0.9529407576,1.9714494526,-0.7571620855 H,0,1.5183521562,2.5125240898,-1.5134320229 C,0,0.9532325788,0.5636938547,-0.7579927344 H,0,1.5188674997,0.023742267,-1.5148956875 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.3154 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.3156 calculate D2E/DX2 analytically ! ! R8 R(2,20) 1.3866 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0955 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(3,6) 1.5582 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.3514 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(7,19) 2.3514 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0773 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4245 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4245 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.098 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0883 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4078 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0883 calculate D2E/DX2 analytically ! ! A1 A(3,1,10) 115.5315 calculate D2E/DX2 analytically ! ! A2 A(3,1,13) 93.7329 calculate D2E/DX2 analytically ! ! A3 A(3,1,22) 120.244 calculate D2E/DX2 analytically ! ! A4 A(10,1,13) 99.6523 calculate D2E/DX2 analytically ! ! A5 A(10,1,22) 119.2239 calculate D2E/DX2 analytically ! ! A6 A(13,1,22) 98.9737 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 115.5329 calculate D2E/DX2 analytically ! ! A8 A(6,2,11) 93.7269 calculate D2E/DX2 analytically ! ! A9 A(6,2,20) 120.247 calculate D2E/DX2 analytically ! ! A10 A(9,2,11) 99.6519 calculate D2E/DX2 analytically ! ! A11 A(9,2,20) 119.2249 calculate D2E/DX2 analytically ! ! A12 A(11,2,20) 98.9681 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 109.4983 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.6814 calculate D2E/DX2 analytically ! ! A15 A(1,3,6) 112.7311 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 105.6681 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 111.6633 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 109.2789 calculate D2E/DX2 analytically ! ! A19 A(3,4,19) 123.52 calculate D2E/DX2 analytically ! ! A20 A(2,6,3) 112.7308 calculate D2E/DX2 analytically ! ! A21 A(2,6,7) 109.4983 calculate D2E/DX2 analytically ! ! A22 A(2,6,8) 107.6825 calculate D2E/DX2 analytically ! ! A23 A(3,6,7) 111.6635 calculate D2E/DX2 analytically ! ! A24 A(3,6,8) 109.2787 calculate D2E/DX2 analytically ! ! A25 A(7,6,8) 105.6674 calculate D2E/DX2 analytically ! ! A26 A(6,7,19) 123.5216 calculate D2E/DX2 analytically ! ! A27 A(2,11,12) 88.4697 calculate D2E/DX2 analytically ! ! A28 A(2,11,13) 106.8142 calculate D2E/DX2 analytically ! ! A29 A(2,11,15) 106.8875 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 127.1102 calculate D2E/DX2 analytically ! ! A31 A(12,11,15) 114.2793 calculate D2E/DX2 analytically ! ! A32 A(13,11,15) 108.997 calculate D2E/DX2 analytically ! ! A33 A(1,13,11) 106.8203 calculate D2E/DX2 analytically ! ! A34 A(1,13,14) 88.4792 calculate D2E/DX2 analytically ! ! A35 A(1,13,16) 106.8892 calculate D2E/DX2 analytically ! ! A36 A(11,13,14) 127.1054 calculate D2E/DX2 analytically ! ! A37 A(11,13,16) 108.9939 calculate D2E/DX2 analytically ! ! A38 A(14,13,16) 114.2764 calculate D2E/DX2 analytically ! ! A39 A(11,15,17) 106.8827 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 106.8833 calculate D2E/DX2 analytically ! ! A41 A(15,17,16) 107.3902 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 109.7867 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 109.8871 calculate D2E/DX2 analytically ! ! A44 A(16,17,18) 109.7876 calculate D2E/DX2 analytically ! ! A45 A(16,17,19) 109.8881 calculate D2E/DX2 analytically ! ! A46 A(18,17,19) 110.0597 calculate D2E/DX2 analytically ! ! A47 A(4,19,7) 60.4389 calculate D2E/DX2 analytically ! ! A48 A(4,19,17) 104.4815 calculate D2E/DX2 analytically ! ! A49 A(7,19,17) 104.4803 calculate D2E/DX2 analytically ! ! A50 A(2,20,21) 120.2856 calculate D2E/DX2 analytically ! ! A51 A(2,20,22) 118.4545 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 119.779 calculate D2E/DX2 analytically ! ! A53 A(1,22,20) 118.4524 calculate D2E/DX2 analytically ! ! A54 A(1,22,23) 120.2865 calculate D2E/DX2 analytically ! ! A55 A(20,22,23) 119.7793 calculate D2E/DX2 analytically ! ! D1 D(10,1,3,4) -47.6208 calculate D2E/DX2 analytically ! ! D2 D(10,1,3,5) 66.8089 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,6) -172.5757 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,4) 54.934 calculate D2E/DX2 analytically ! ! D5 D(13,1,3,5) 169.3637 calculate D2E/DX2 analytically ! ! D6 D(13,1,3,6) -70.0208 calculate D2E/DX2 analytically ! ! D7 D(22,1,3,4) 157.5832 calculate D2E/DX2 analytically ! ! D8 D(22,1,3,5) -87.9871 calculate D2E/DX2 analytically ! ! D9 D(22,1,3,6) 32.6284 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,11) 64.8972 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,14) -166.608 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -51.6622 calculate D2E/DX2 analytically ! ! D13 D(10,1,13,11) -178.409 calculate D2E/DX2 analytically ! ! D14 D(10,1,13,14) -49.9142 calculate D2E/DX2 analytically ! ! D15 D(10,1,13,16) 65.0316 calculate D2E/DX2 analytically ! ! D16 D(22,1,13,11) -56.5231 calculate D2E/DX2 analytically ! ! D17 D(22,1,13,14) 71.9717 calculate D2E/DX2 analytically ! ! D18 D(22,1,13,16) -173.0825 calculate D2E/DX2 analytically ! ! D19 D(3,1,22,20) -34.4445 calculate D2E/DX2 analytically ! ! D20 D(3,1,22,23) 159.4697 calculate D2E/DX2 analytically ! ! D21 D(10,1,22,20) 171.6786 calculate D2E/DX2 analytically ! ! D22 D(10,1,22,23) 5.5928 calculate D2E/DX2 analytically ! ! D23 D(13,1,22,20) 65.2485 calculate D2E/DX2 analytically ! ! D24 D(13,1,22,23) -100.8373 calculate D2E/DX2 analytically ! ! D25 D(9,2,6,3) 172.5744 calculate D2E/DX2 analytically ! ! D26 D(9,2,6,7) 47.6196 calculate D2E/DX2 analytically ! ! D27 D(9,2,6,8) -66.8099 calculate D2E/DX2 analytically ! ! D28 D(11,2,6,3) 70.0229 calculate D2E/DX2 analytically ! ! D29 D(11,2,6,7) -54.932 calculate D2E/DX2 analytically ! ! D30 D(11,2,6,8) -169.3614 calculate D2E/DX2 analytically ! ! D31 D(20,2,6,3) -32.6166 calculate D2E/DX2 analytically ! ! D32 D(20,2,6,7) -157.5715 calculate D2E/DX2 analytically ! ! D33 D(20,2,6,8) 87.9991 calculate D2E/DX2 analytically ! ! D34 D(6,2,11,12) 166.6059 calculate D2E/DX2 analytically ! ! D35 D(6,2,11,13) -64.899 calculate D2E/DX2 analytically ! ! D36 D(6,2,11,15) 51.6601 calculate D2E/DX2 analytically ! ! D37 D(9,2,11,12) 49.912 calculate D2E/DX2 analytically ! ! D38 D(9,2,11,13) 178.4071 calculate D2E/DX2 analytically ! ! D39 D(9,2,11,15) -65.0337 calculate D2E/DX2 analytically ! ! D40 D(20,2,11,12) -71.9731 calculate D2E/DX2 analytically ! ! D41 D(20,2,11,13) 56.5221 calculate D2E/DX2 analytically ! ! D42 D(20,2,11,15) 173.0812 calculate D2E/DX2 analytically ! ! D43 D(6,2,20,21) -159.4746 calculate D2E/DX2 analytically ! ! D44 D(6,2,20,22) 34.4357 calculate D2E/DX2 analytically ! ! D45 D(9,2,20,21) -5.5841 calculate D2E/DX2 analytically ! ! D46 D(9,2,20,22) -171.6738 calculate D2E/DX2 analytically ! ! D47 D(11,2,20,21) 100.8423 calculate D2E/DX2 analytically ! ! D48 D(11,2,20,22) -65.2474 calculate D2E/DX2 analytically ! ! D49 D(1,3,4,19) -101.4499 calculate D2E/DX2 analytically ! ! D50 D(5,3,4,19) 142.8314 calculate D2E/DX2 analytically ! ! D51 D(6,3,4,19) 24.1212 calculate D2E/DX2 analytically ! ! D52 D(1,3,6,2) -0.0063 calculate D2E/DX2 analytically ! ! D53 D(1,3,6,7) 123.7594 calculate D2E/DX2 analytically ! ! D54 D(1,3,6,8) -119.7037 calculate D2E/DX2 analytically ! ! D55 D(4,3,6,2) -123.772 calculate D2E/DX2 analytically ! ! D56 D(4,3,6,7) -0.0064 calculate D2E/DX2 analytically ! ! D57 D(4,3,6,8) 116.5305 calculate D2E/DX2 analytically ! ! D58 D(5,3,6,2) 119.6902 calculate D2E/DX2 analytically ! ! D59 D(5,3,6,7) -116.5442 calculate D2E/DX2 analytically ! ! D60 D(5,3,6,8) -0.0072 calculate D2E/DX2 analytically ! ! D61 D(3,4,19,7) -26.0711 calculate D2E/DX2 analytically ! ! D62 D(3,4,19,17) 72.5797 calculate D2E/DX2 analytically ! ! D63 D(2,6,7,19) 101.4593 calculate D2E/DX2 analytically ! ! D64 D(3,6,7,19) -24.1115 calculate D2E/DX2 analytically ! ! D65 D(8,6,7,19) -142.8212 calculate D2E/DX2 analytically ! ! D66 D(6,7,19,4) 26.0667 calculate D2E/DX2 analytically ! ! D67 D(6,7,19,17) -72.5861 calculate D2E/DX2 analytically ! ! D68 D(2,11,13,1) 0.0002 calculate D2E/DX2 analytically ! ! D69 D(2,11,13,14) -101.1808 calculate D2E/DX2 analytically ! ! D70 D(2,11,13,16) 115.1533 calculate D2E/DX2 analytically ! ! D71 D(12,11,13,1) 101.1657 calculate D2E/DX2 analytically ! ! D72 D(12,11,13,14) -0.0153 calculate D2E/DX2 analytically ! ! D73 D(12,11,13,16) -143.6811 calculate D2E/DX2 analytically ! ! D74 D(15,11,13,1) -115.1493 calculate D2E/DX2 analytically ! ! D75 D(15,11,13,14) 143.6696 calculate D2E/DX2 analytically ! ! D76 D(15,11,13,16) 0.0038 calculate D2E/DX2 analytically ! ! D77 D(2,11,15,17) -109.4623 calculate D2E/DX2 analytically ! ! D78 D(12,11,15,17) 154.4342 calculate D2E/DX2 analytically ! ! D79 D(13,11,15,17) 5.6398 calculate D2E/DX2 analytically ! ! D80 D(1,13,16,17) 109.4626 calculate D2E/DX2 analytically ! ! D81 D(11,13,16,17) -5.646 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,17) -154.4232 calculate D2E/DX2 analytically ! ! D83 D(11,15,17,16) -9.0333 calculate D2E/DX2 analytically ! ! D84 D(11,15,17,18) -128.353 calculate D2E/DX2 analytically ! ! D85 D(11,15,17,19) 110.4638 calculate D2E/DX2 analytically ! ! D86 D(13,16,17,15) 9.0356 calculate D2E/DX2 analytically ! ! D87 D(13,16,17,18) 128.3548 calculate D2E/DX2 analytically ! ! D88 D(13,16,17,19) -110.4608 calculate D2E/DX2 analytically ! ! D89 D(15,17,19,4) -90.3007 calculate D2E/DX2 analytically ! ! D90 D(15,17,19,7) -27.6593 calculate D2E/DX2 analytically ! ! D91 D(16,17,19,4) 27.6591 calculate D2E/DX2 analytically ! ! D92 D(16,17,19,7) 90.3005 calculate D2E/DX2 analytically ! ! D93 D(18,17,19,4) 148.68 calculate D2E/DX2 analytically ! ! D94 D(18,17,19,7) -148.6785 calculate D2E/DX2 analytically ! ! D95 D(2,20,22,1) 0.0039 calculate D2E/DX2 analytically ! ! D96 D(2,20,22,23) 166.1622 calculate D2E/DX2 analytically ! ! D97 D(21,20,22,1) -166.1581 calculate D2E/DX2 analytically ! ! D98 D(21,20,22,23) 0.0001 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 0.011044 -0.097587 0.015137 2 6 0 0.010561 2.631463 0.016788 3 6 0 -0.435470 0.486990 1.339705 4 1 0 -1.418209 0.082190 1.605346 5 1 0 0.254300 0.123879 2.114256 6 6 0 -0.435827 2.045148 1.340616 7 1 0 -1.418783 2.449190 1.606621 8 1 0 0.253681 2.407667 2.115680 9 1 0 -0.092002 3.711660 -0.076630 10 1 0 -0.091027 -1.177725 -0.079493 11 6 0 -1.905286 1.961707 -1.098123 12 1 0 -1.625479 2.612201 -1.909956 13 6 0 -1.904900 0.572490 -1.098887 14 1 0 -1.624929 -0.076887 -1.911565 15 8 0 -2.988677 2.414409 -0.348787 16 8 0 -2.988131 0.118423 -0.350093 17 6 0 -3.597099 1.265932 0.234404 18 1 0 -4.673736 1.265807 0.018860 19 1 0 -3.430182 1.265364 1.320310 20 6 0 0.952941 1.971449 -0.757162 21 1 0 1.518352 2.512524 -1.513432 22 6 0 0.953233 0.563694 -0.757993 23 1 0 1.518867 0.023742 -1.514896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729051 0.000000 3 C 1.515119 2.558871 0.000000 4 H 2.145658 3.326213 1.095538 0.000000 5 H 2.124740 3.278225 1.098891 1.748718 0.000000 6 C 2.558887 1.515107 1.558158 2.210963 2.183133 7 H 3.326154 2.145650 2.210968 2.367001 2.909291 8 H 3.278331 2.124745 2.183132 2.909209 2.283789 9 H 3.811745 1.089068 3.538710 4.214370 4.218066 10 H 1.089069 3.811759 2.214507 2.487465 2.574094 11 C 3.025287 2.315614 3.205957 3.328449 4.284951 12 H 3.705016 2.527714 4.061150 4.336042 5.091129 13 C 2.315361 3.025408 2.848380 2.791082 3.897138 14 H 2.527651 3.705203 3.507639 3.526571 4.447364 15 O 3.929490 3.029221 3.617294 3.424069 4.672259 16 O 3.029043 3.929647 3.083396 2.507929 4.072640 17 C 3.863413 3.863579 3.438654 2.833424 4.435246 18 H 4.879142 4.879309 4.507115 3.810032 5.475420 19 H 3.924685 3.924807 3.094276 2.351421 3.938115 20 C 2.400943 1.386613 2.920301 3.843578 3.485205 21 H 3.379524 2.151547 4.007568 4.925108 4.523668 22 C 1.386630 2.400955 2.516886 3.382447 2.988604 23 H 2.151570 3.379534 3.490384 4.285527 3.844463 6 7 8 9 10 6 C 0.000000 7 H 1.095541 0.000000 8 H 1.098893 1.748714 0.000000 9 H 2.214512 2.487470 2.574125 0.000000 10 H 3.538716 4.214313 4.218133 4.889386 0.000000 11 C 2.848460 2.791051 3.897249 2.719151 3.766322 12 H 3.507569 3.526415 4.447338 2.630863 4.479808 13 C 3.205943 3.328376 4.284949 3.766430 2.718925 14 H 4.061241 4.336035 5.091256 4.479948 2.630815 15 O 3.083420 2.507867 4.072656 3.185537 4.623021 16 O 3.617322 3.424041 4.672260 4.623169 3.185347 17 C 3.438680 2.833397 4.435230 4.285327 4.285153 18 H 4.507137 3.810000 5.475393 5.194574 5.194396 19 H 3.094291 2.351414 3.938060 4.367980 4.367847 20 C 2.516899 3.382422 2.988725 2.140879 3.386208 21 H 3.490394 4.285499 3.844587 2.468920 4.273666 22 C 2.920334 3.843560 3.485342 3.386216 2.140883 23 H 4.007600 4.925084 4.523812 4.273669 2.468940 11 12 13 14 15 11 C 0.000000 12 H 1.077268 0.000000 13 C 1.389217 2.212765 0.000000 14 H 2.212725 2.689088 1.077274 0.000000 15 O 1.392903 2.081989 2.264926 3.241703 0.000000 16 O 2.264906 3.241747 1.392932 2.081985 2.295987 17 C 2.263176 3.209051 2.263199 3.209020 1.424531 18 H 3.065330 3.850322 3.065372 3.850273 2.072167 19 H 2.942622 3.937708 2.942631 3.937715 2.073913 20 C 2.878508 2.896160 3.200174 3.489089 3.987396 21 H 3.492446 3.170306 3.956543 4.091916 4.656107 22 C 3.200197 3.489004 2.878404 2.896203 4.373928 23 H 3.956543 4.091834 3.492330 3.170320 5.233837 16 17 18 19 20 16 O 0.000000 17 C 1.424520 0.000000 18 H 2.072169 1.098001 0.000000 19 H 2.073916 1.098660 1.800055 0.000000 20 C 4.373952 4.709971 5.723603 4.901654 0.000000 21 H 5.233877 5.547681 6.499552 5.837251 1.088300 22 C 3.987354 4.709938 5.723569 4.901633 1.407756 23 H 4.656046 5.547630 6.499498 5.837218 2.165178 21 22 23 21 H 0.000000 22 C 2.165176 0.000000 23 H 2.488782 1.088298 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 1.193884 -1.364521 0.078258 2 6 0 1.194094 1.364530 0.078073 3 6 0 0.792570 -0.778942 1.416776 4 1 0 -0.180715 -1.183312 1.715783 5 1 0 1.508062 -1.141711 2.167796 6 6 0 0.792608 0.779216 1.416642 7 1 0 -0.180692 1.183689 1.715471 8 1 0 1.508025 1.142078 2.167691 9 1 0 1.088682 2.444690 -0.012554 10 1 0 1.088417 -2.444696 -0.012133 11 6 0 -0.758528 0.694519 -0.970936 12 1 0 -0.506192 1.344397 -1.792210 13 6 0 -0.758493 -0.694698 -0.970770 14 1 0 -0.506325 -1.344691 -1.792013 15 8 0 -1.815844 1.148001 -0.185686 16 8 0 -1.815879 -1.147986 -0.185452 17 6 0 -2.404458 0.000071 0.418532 18 1 0 -3.487771 0.000078 0.239532 19 1 0 -2.200902 0.000187 1.498170 20 6 0 2.109599 0.703756 -0.726865 21 1 0 2.649230 1.244179 -1.502196 22 6 0 2.109534 -0.703999 -0.726750 23 1 0 2.649114 -1.244603 -1.501988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100542 1.0126957 0.9486297 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.256113023207 -2.578570334351 0.147886102567 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 2.256113023207 -2.578570334351 0.147886102567 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 2.256113023207 -2.578570334351 0.147886102567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.256113023207 -2.578570334351 0.147886102567 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256511109792 2.578588750722 0.147536933922 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.256511109792 2.578588750722 0.147536933922 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.256511109792 2.578588750722 0.147536933922 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256511109792 2.578588750722 0.147536933922 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.497739359019 -1.471987121023 2.677319021093 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 1.497739359019 -1.471987121023 2.677319021093 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 1.497739359019 -1.471987121023 2.677319021093 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.497739359019 -1.471987121023 2.677319021093 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.341501872859 -2.236134783233 3.242360660484 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.341501872859 -2.236134783233 3.242360660484 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 2.849824113588 -2.157521239762 4.096539893161 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 2.849824113588 -2.157521239762 4.096539893161 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 1.497811128389 1.472505336738 2.677065170202 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 C6 Shell 18 SP 3 bf 51 - 54 1.497811128389 1.472505336738 2.677065170202 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 C6 Shell 19 SP 1 bf 55 - 58 1.497811128389 1.472505336738 2.677065170202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 1.497811128389 1.472505336738 2.677065170202 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.341459015597 2.236848412496 3.241771179292 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 -0.341459015597 2.236848412496 3.241771179292 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.849753745390 2.158214034781 4.096343094164 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 2.849753745390 2.158214034781 4.096343094164 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 2.057310874963 4.619794735963 -0.023723919504 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 2.057310874963 4.619794735963 -0.023723919504 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 2.056810924192 -4.619805584826 -0.022927303312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 2.056810924192 -4.619805584826 -0.022927303312 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -1.433410660697 1.312450597342 -1.834802721368 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 C11 Shell 30 SP 3 bf 74 - 77 -1.433410660697 1.312450597342 -1.834802721368 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 C11 Shell 31 SP 1 bf 78 - 81 -1.433410660697 1.312450597342 -1.834802721368 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -1.433410660697 1.312450597342 -1.834802721368 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -0.956563807003 2.540541932298 -3.386785736590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -0.956563807003 2.540541932298 -3.386785736590 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -1.433343519883 -1.312789648348 -1.834489794260 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 36 SP 3 bf 91 - 94 -1.433343519883 -1.312789648348 -1.834489794260 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 37 SP 1 bf 95 - 98 -1.433343519883 -1.312789648348 -1.834489794260 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -1.433343519883 -1.312789648348 -1.834489794260 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.956815769471 -2.541098409583 -3.386414710936 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 -0.956815769471 -2.541098409583 -3.386414710936 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -3.431447670594 2.169407185807 -0.350896010195 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 O15 Shell 42 SP 3 bf 108 - 111 -3.431447670594 2.169407185807 -0.350896010195 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 O15 Shell 43 SP 1 bf 112 - 115 -3.431447670594 2.169407185807 -0.350896010195 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -3.431447670594 2.169407185807 -0.350896010195 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.431513862459 -2.169378811714 -0.350454333452 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 O16 Shell 46 SP 3 bf 123 - 126 -3.431513862459 -2.169378811714 -0.350454333452 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 O16 Shell 47 SP 1 bf 127 - 130 -3.431513862459 -2.169378811714 -0.350454333452 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.431513862459 -2.169378811714 -0.350454333452 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.543767959703 0.000134179106 0.790910742412 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 -4.543767959703 0.000134179106 0.790910742412 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 -4.543767959703 0.000134179106 0.790910742412 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.543767959703 0.000134179106 0.790910742412 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.590931230762 0.000146677576 0.452650117542 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 -6.590931230762 0.000146677576 0.452650117542 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -4.159102815959 0.000353797401 2.831130594070 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 -4.159102815959 0.000353797401 2.831130594070 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 3.986564612281 1.329906847271 -1.373575821492 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 C20 Shell 58 SP 3 bf 157 - 160 3.986564612281 1.329906847271 -1.373575821492 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 C20 Shell 59 SP 1 bf 161 - 164 3.986564612281 1.329906847271 -1.373575821492 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 3.986564612281 1.329906847271 -1.373575821492 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 5.006319087735 2.351157975879 -2.838738606006 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 5.006319087735 2.351157975879 -2.838738606006 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 3.986440959945 -1.330366203341 -1.373359027630 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 C22 Shell 64 SP 3 bf 174 - 177 3.986440959945 -1.330366203341 -1.373359027630 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 C22 Shell 65 SP 1 bf 178 - 181 3.986440959945 -1.330366203341 -1.373359027630 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 3.986440959945 -1.330366203341 -1.373359027630 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.006099716120 -2.351958966430 -2.838346145867 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.006099716120 -2.351958966430 -2.838346145867 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5229749032 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo_631G_Initial product_frozen_TS.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) = -500.488668969 A.U. after 2 cycles NFock= 2 Conv=0.80D-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= 1.78D+02 8.75D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.96D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.37D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 2 2S 0.00006 -0.00014 0.00012 -0.00041 -0.00085 3 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 4 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 5 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 6 3S -0.00061 0.00097 -0.00079 0.00148 0.00369 7 3PX 0.00008 0.00010 0.00019 -0.00090 -0.00076 8 3PY -0.00031 0.00038 -0.00067 0.00036 0.00137 9 3PZ -0.00014 -0.00019 -0.00037 0.00000 -0.00002 10 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 11 4YY 0.00001 -0.00002 0.00004 -0.00020 -0.00028 12 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 13 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 14 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 15 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 17 2S -0.00015 0.00001 0.00012 -0.00041 0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00113 -0.00019 -0.00079 0.00149 -0.00369 22 3PX 0.00006 0.00011 0.00019 -0.00090 0.00076 23 3PY -0.00047 0.00014 0.00067 -0.00037 0.00137 24 3PZ -0.00012 -0.00020 -0.00037 0.00000 0.00002 25 4XX 0.00003 0.00001 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 30 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 31 3 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 32 2S -0.00005 -0.00003 -0.00005 -0.00012 -0.00029 33 2PX 0.00002 -0.00001 0.00006 0.00013 0.00015 34 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 35 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 36 3S 0.00049 0.00007 0.00051 -0.00023 0.00028 37 3PX -0.00003 -0.00012 -0.00002 -0.00054 -0.00141 38 3PY 0.00011 -0.00017 -0.00001 0.00019 0.00084 39 3PZ -0.00033 0.00032 -0.00041 -0.00027 -0.00056 40 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 41 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 42 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 43 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 44 4XZ -0.00002 0.00003 -0.00003 -0.00001 -0.00003 45 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 46 4 H 1S -0.00005 0.00008 -0.00007 -0.00004 -0.00018 47 2S 0.00008 -0.00044 0.00010 -0.00027 -0.00023 48 5 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 49 2S 0.00008 -0.00009 0.00012 0.00049 0.00083 50 6 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 51 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 52 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 53 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 54 2PZ -0.00003 0.00000 0.00000 0.00020 -0.00027 55 3S -0.00012 0.00048 0.00051 -0.00023 -0.00029 56 3PX -0.00010 -0.00007 -0.00002 -0.00054 0.00141 57 3PY 0.00020 -0.00004 0.00001 -0.00019 0.00084 58 3PZ 0.00042 -0.00018 -0.00041 -0.00027 0.00056 59 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 60 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 61 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 62 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 63 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 64 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 65 7 H 1S 0.00010 -0.00002 -0.00007 -0.00004 0.00018 66 2S -0.00043 -0.00010 0.00010 -0.00027 0.00023 67 8 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 68 2S -0.00012 0.00004 0.00012 0.00049 -0.00082 69 9 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 70 2S 0.00010 -0.00003 -0.00025 -0.00007 -0.00001 71 10 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 72 2S -0.00007 0.00007 -0.00025 -0.00007 0.00001 73 11 C 1S 0.00001 0.00000 -0.00012 0.70287 -0.70153 74 2S 0.00029 0.00012 -0.00038 0.03464 -0.03556 75 2PX -0.00026 -0.00001 -0.00006 -0.00041 0.00036 76 2PY 0.00014 0.00005 0.00014 0.00024 0.00010 77 2PZ 0.00021 0.00001 0.00002 0.00060 -0.00067 78 3S -0.00225 -0.00017 0.00089 -0.00718 0.01898 79 3PX 0.00109 -0.00018 -0.00066 -0.00005 -0.00024 80 3PY -0.00062 -0.00018 -0.00057 -0.00047 -0.00480 81 3PZ -0.00093 0.00025 0.00080 -0.00080 0.00264 82 4XX 0.00012 -0.00001 0.00007 -0.00640 0.00611 83 4YY 0.00012 -0.00009 -0.00003 -0.00645 0.00589 84 4ZZ 0.00006 -0.00002 -0.00003 -0.00635 0.00604 85 4XY -0.00007 -0.00004 0.00004 -0.00009 -0.00002 86 4XZ -0.00007 0.00000 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0.00006 0.00039 0.00139 0.00070 107 15 O 1S 0.97348 0.19443 -0.00007 -0.00003 0.00014 108 2S 0.02522 0.00510 0.00001 0.00009 0.00035 109 2PX 0.00026 0.00005 0.00009 -0.00008 0.00006 110 2PY -0.00087 -0.00015 0.00000 -0.00004 -0.00003 111 2PZ -0.00010 0.00000 -0.00006 0.00006 -0.00002 112 3S 0.01298 0.00240 0.00114 0.00001 -0.00351 113 3PX 0.00037 -0.00004 -0.00053 0.00028 -0.00045 114 3PY -0.00035 -0.00017 0.00039 0.00072 0.00031 115 3PZ -0.00015 -0.00003 0.00039 -0.00014 -0.00008 116 4XX -0.00807 -0.00159 -0.00010 -0.00015 0.00038 117 4YY -0.00813 -0.00167 -0.00050 -0.00004 0.00038 118 4ZZ -0.00807 -0.00159 -0.00002 -0.00008 0.00034 119 4XY -0.00001 0.00000 -0.00016 0.00009 -0.00017 120 4XZ 0.00004 0.00003 0.00020 0.00032 -0.00037 121 4YZ 0.00002 0.00000 0.00020 -0.00004 0.00013 122 16 O 1S -0.19441 0.97348 -0.00007 -0.00003 -0.00014 123 2S -0.00498 0.02525 0.00001 0.00009 -0.00035 124 2PX -0.00005 0.00026 0.00009 -0.00008 -0.00006 125 2PY -0.00019 0.00086 0.00000 0.00004 -0.00003 126 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0.00000 179 3PX 0.00012 0.00059 0.00000 0.00000 0.10336 180 3PY -0.00334 -0.01421 0.00000 0.00000 0.00000 181 3PZ 0.00019 -0.00034 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00011 -0.00113 -0.00672 0.00000 183 4YY 0.00002 -0.00017 -0.00134 -0.00218 0.00000 184 4ZZ 0.00000 0.00014 -0.00127 -0.00380 0.00000 185 4XY 0.00003 0.00012 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00005 0.00026 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 -0.00093 -0.00198 0.03084 0.02436 189 2S -0.00093 -0.00553 -0.00120 0.01190 0.01601 176 177 178 179 180 176 2PY 0.41335 177 2PZ 0.00000 0.39023 178 3S 0.00000 0.00000 0.25011 179 3PX 0.00000 0.00000 0.00000 0.12000 180 3PY 0.07887 0.00000 0.00000 0.00000 0.06237 181 3PZ 0.00000 0.09568 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00354 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00196 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00155 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02407 0.04947 0.04347 0.00828 0.01001 189 2S 0.01556 0.03424 0.03825 0.00516 0.00740 181 182 183 184 185 181 3PZ 0.09330 182 4XX 0.00000 0.00092 183 4YY 0.00000 -0.00008 0.00114 184 4ZZ 0.00000 0.00007 -0.00006 0.00089 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00095 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02191 -0.00039 -0.00082 0.00160 0.00114 189 2S 0.02134 0.00025 -0.00135 0.00254 0.00027 186 187 188 189 186 4XZ 0.00067 187 4YZ 0.00000 0.00117 188 23 H 1S 0.00172 0.00226 0.21693 189 2S 0.00030 0.00052 0.11783 0.17163 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70383 3 2PX 0.61234 4 2PY 0.72534 5 2PZ 0.68246 6 3S 0.59623 7 3PX 0.32768 8 3PY 0.24311 9 3PZ 0.25793 10 4XX -0.01515 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00662 15 4YZ 0.00631 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61234 19 2PY 0.72535 20 2PZ 0.68247 21 3S 0.59620 22 3PX 0.32770 23 3PY 0.24310 24 3PZ 0.25793 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99220 32 2S 0.68132 33 2PX 0.72499 34 2PY 0.68460 35 2PZ 0.69614 36 3S 0.58932 37 3PX 0.33283 38 3PY 0.27009 39 3PZ 0.28726 40 4XX 0.00505 41 4YY -0.00217 42 4ZZ -0.00062 43 4XY 0.00716 44 4XZ 0.00969 45 4YZ 0.00762 46 4 H 1S 0.53199 47 2S 0.32148 48 5 H 1S 0.52953 49 2S 0.32409 50 6 C 1S 1.99220 51 2S 0.68132 52 2PX 0.72499 53 2PY 0.68461 54 2PZ 0.69614 55 3S 0.58933 56 3PX 0.33283 57 3PY 0.27010 58 3PZ 0.28726 59 4XX 0.00505 60 4YY -0.00217 61 4ZZ -0.00062 62 4XY 0.00716 63 4XZ 0.00969 64 4YZ 0.00762 65 7 H 1S 0.53199 66 2S 0.32148 67 8 H 1S 0.52953 68 2S 0.32410 69 9 H 1S 0.53359 70 2S 0.34361 71 10 H 1S 0.53359 72 2S 0.34361 73 11 C 1S 1.99219 74 2S 0.70394 75 2PX 0.59317 76 2PY 0.75708 77 2PZ 0.65430 78 3S 0.49497 79 3PX 0.25387 80 3PY 0.17398 81 3PZ 0.26761 82 4XX -0.00743 83 4YY 0.00526 84 4ZZ -0.00002 85 4XY 0.01112 86 4XZ 0.01090 87 4YZ 0.01425 88 12 H 1S 0.52971 89 2S 0.30213 90 13 C 1S 1.99219 91 2S 0.70394 92 2PX 0.59316 93 2PY 0.75709 94 2PZ 0.65429 95 3S 0.49500 96 3PX 0.25387 97 3PY 0.17400 98 3PZ 0.26760 99 4XX -0.00742 100 4YY 0.00527 101 4ZZ -0.00003 102 4XY 0.01112 103 4XZ 0.01091 104 4YZ 0.01425 105 14 H 1S 0.52971 106 2S 0.30213 107 15 O 1S 1.99234 108 2S 0.89932 109 2PX 0.93693 110 2PY 0.96354 111 2PZ 1.01238 112 3S 1.00628 113 3PX 0.52120 114 3PY 0.55963 115 3PZ 0.56883 116 4XX 0.00128 117 4YY -0.00122 118 4ZZ -0.00484 119 4XY 0.00766 120 4XZ 0.00371 121 4YZ 0.00695 122 16 O 1S 1.99234 123 2S 0.89932 124 2PX 0.93692 125 2PY 0.96351 126 2PZ 1.01242 127 3S 1.00629 128 3PX 0.52120 129 3PY 0.55961 130 3PZ 0.56887 131 4XX 0.00128 132 4YY -0.00122 133 4ZZ -0.00485 134 4XY 0.00766 135 4XZ 0.00371 136 4YZ 0.00695 137 17 C 1S 1.99193 138 2S 0.70993 139 2PX 0.72993 140 2PY 0.53053 141 2PZ 0.72498 142 3S 0.45538 143 3PX 0.24757 144 3PY 0.09851 145 3PZ 0.23709 146 4XX 0.01406 147 4YY 0.00334 148 4ZZ 0.01373 149 4XY 0.01769 150 4XZ 0.00681 151 4YZ 0.01935 152 18 H 1S 0.54013 153 2S 0.30934 154 19 H 1S 0.54160 155 2S 0.31780 156 20 C 1S 1.99191 157 2S 0.70501 158 2PX 0.64893 159 2PY 0.74795 160 2PZ 0.68316 161 3S 0.50003 162 3PX 0.32199 163 3PY 0.20203 164 3PZ 0.30108 165 4XX -0.01177 166 4YY 0.00154 167 4ZZ -0.00527 168 4XY 0.00869 169 4XZ 0.00540 170 4YZ 0.00997 171 21 H 1S 0.53307 172 2S 0.35110 173 22 C 1S 1.99191 174 2S 0.70501 175 2PX 0.64894 176 2PY 0.74794 177 2PZ 0.68316 178 3S 0.50003 179 3PX 0.32197 180 3PY 0.20204 181 3PZ 0.30109 182 4XX -0.01176 183 4YY 0.00155 184 4ZZ -0.00528 185 4XY 0.00869 186 4XZ 0.00540 187 4YZ 0.00997 188 23 H 1S 0.53307 189 2S 0.35110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999308 -0.022705 0.374479 -0.033808 -0.039439 -0.033026 2 C -0.022705 4.999275 -0.033027 0.001389 0.002383 0.374487 3 C 0.374479 -0.033027 5.060552 0.352752 0.375826 0.333676 4 H -0.033808 0.001389 0.352752 0.605940 -0.042571 -0.027674 5 H -0.039439 0.002383 0.375826 -0.042571 0.602105 -0.034062 6 C -0.033026 0.374487 0.333676 -0.027674 -0.034062 5.060545 7 H 0.001388 -0.033807 -0.027673 -0.012410 0.004406 0.352749 8 H 0.002385 -0.039441 -0.034064 0.004405 -0.012450 0.375828 9 H 0.000137 0.361916 0.005215 -0.000156 -0.000112 -0.051198 10 H 0.361915 0.000137 -0.051197 -0.000666 -0.000656 0.005215 11 C -0.006325 0.109685 -0.014422 0.000554 0.000341 -0.004118 12 H 0.001041 -0.018635 0.000286 -0.000050 0.000003 0.000461 13 C 0.109715 -0.006323 -0.004128 -0.010499 0.002065 -0.014417 14 H -0.018646 0.001042 0.000462 0.000522 -0.000059 0.000286 15 O -0.000389 -0.010799 0.000321 0.000123 -0.000028 -0.004493 16 O -0.010801 -0.000388 -0.004492 0.013070 0.000029 0.000320 17 C 0.000261 0.000261 -0.000444 -0.000290 -0.000014 -0.000445 18 H -0.000074 -0.000074 0.000065 0.000258 -0.000002 0.000065 19 H 0.000713 0.000713 0.000522 -0.001798 0.000088 0.000522 20 C -0.043947 0.553391 -0.031230 0.001073 0.001689 -0.023526 21 H 0.006076 -0.052127 -0.000156 0.000017 -0.000001 0.005698 22 C 0.553350 -0.043953 -0.023522 0.003494 -0.005868 -0.031229 23 H -0.052127 0.006076 0.005698 -0.000199 -0.000050 -0.000156 7 8 9 10 11 12 1 C 0.001388 0.002385 0.000137 0.361915 -0.006325 0.001041 2 C -0.033807 -0.039441 0.361916 0.000137 0.109685 -0.018635 3 C -0.027673 -0.034064 0.005215 -0.051197 -0.014422 0.000286 4 H -0.012410 0.004405 -0.000156 -0.000666 0.000554 -0.000050 5 H 0.004406 -0.012450 -0.000112 -0.000656 0.000341 0.000003 6 C 0.352749 0.375828 -0.051198 0.005215 -0.004118 0.000461 7 H 0.605946 -0.042574 -0.000666 -0.000156 -0.010503 0.000522 8 H -0.042574 0.602108 -0.000656 -0.000112 0.002064 -0.000059 9 H -0.000666 -0.000656 0.613630 -0.000004 -0.008905 -0.000380 10 H -0.000156 -0.000112 -0.000004 0.613631 0.001100 -0.000034 11 C -0.010503 0.002064 -0.008905 0.001100 4.923697 0.381023 12 H 0.000522 -0.000059 -0.000380 -0.000034 0.381023 0.540713 13 C 0.000554 0.000341 0.001099 -0.008909 0.490186 -0.042182 14 H -0.000050 0.000003 -0.000034 -0.000381 -0.042181 -0.000192 15 O 0.013073 0.000029 0.000524 -0.000011 0.230636 -0.036733 16 O 0.000123 -0.000028 -0.000011 0.000524 -0.039161 0.002500 17 C -0.000290 -0.000014 -0.000038 -0.000038 -0.058169 0.005649 18 H 0.000259 -0.000002 0.000000 0.000000 0.003980 0.000082 19 H -0.001799 0.000088 0.000009 0.000009 0.004885 -0.000393 20 C 0.003493 -0.005866 -0.042415 0.007379 -0.016889 -0.004215 21 H -0.000199 -0.000050 -0.007994 -0.000145 0.000631 0.000298 22 C 0.001073 0.001688 0.007379 -0.042416 -0.022842 0.002108 23 H 0.000017 -0.000001 -0.000145 -0.007993 -0.000074 0.000020 13 14 15 16 17 18 1 C 0.109715 -0.018646 -0.000389 -0.010801 0.000261 -0.000074 2 C -0.006323 0.001042 -0.010799 -0.000388 0.000261 -0.000074 3 C -0.004128 0.000462 0.000321 -0.004492 -0.000444 0.000065 4 H -0.010499 0.000522 0.000123 0.013070 -0.000290 0.000258 5 H 0.002065 -0.000059 -0.000028 0.000029 -0.000014 -0.000002 6 C -0.014417 0.000286 -0.004493 0.000320 -0.000445 0.000065 7 H 0.000554 -0.000050 0.013073 0.000123 -0.000290 0.000259 8 H 0.000341 0.000003 0.000029 -0.000028 -0.000014 -0.000002 9 H 0.001099 -0.000034 0.000524 -0.000011 -0.000038 0.000000 10 H -0.008909 -0.000381 -0.000011 0.000524 -0.000038 0.000000 11 C 0.490186 -0.042181 0.230636 -0.039161 -0.058169 0.003980 12 H -0.042182 -0.000192 -0.036733 0.002500 0.005649 0.000082 13 C 4.923727 0.381023 -0.039162 0.230621 -0.058171 0.003981 14 H 0.381023 0.540732 0.002500 -0.036734 0.005648 0.000082 15 O -0.039162 0.002500 8.190585 -0.042474 0.255628 -0.035478 16 O 0.230621 -0.036734 -0.042474 8.190608 0.255641 -0.035479 17 C -0.058171 0.005648 0.255628 0.255641 4.669087 0.366200 18 H 0.003981 0.000082 -0.035478 -0.035479 0.366200 0.618341 19 H 0.004884 -0.000394 -0.050903 -0.050904 0.360630 -0.072749 20 C -0.022835 0.002107 0.000580 0.000474 -0.000126 0.000006 21 H -0.000074 0.000020 -0.000014 0.000001 0.000000 0.000000 22 C -0.016914 -0.004215 0.000474 0.000580 -0.000126 0.000006 23 H 0.000631 0.000298 0.000001 -0.000014 0.000000 0.000000 19 20 21 22 23 1 C 0.000713 -0.043947 0.006076 0.553350 -0.052127 2 C 0.000713 0.553391 -0.052127 -0.043953 0.006076 3 C 0.000522 -0.031230 -0.000156 -0.023522 0.005698 4 H -0.001798 0.001073 0.000017 0.003494 -0.000199 5 H 0.000088 0.001689 -0.000001 -0.005868 -0.000050 6 C 0.000522 -0.023526 0.005698 -0.031229 -0.000156 7 H -0.001799 0.003493 -0.000199 0.001073 0.000017 8 H 0.000088 -0.005866 -0.000050 0.001688 -0.000001 9 H 0.000009 -0.042415 -0.007994 0.007379 -0.000145 10 H 0.000009 0.007379 -0.000145 -0.042416 -0.007993 11 C 0.004885 -0.016889 0.000631 -0.022842 -0.000074 12 H -0.000393 -0.004215 0.000298 0.002108 0.000020 13 C 0.004884 -0.022835 -0.000074 -0.016914 0.000631 14 H -0.000394 0.002107 0.000020 -0.004215 0.000298 15 O -0.050903 0.000580 -0.000014 0.000474 0.000001 16 O -0.050904 0.000474 0.000001 0.000580 -0.000014 17 C 0.360630 -0.000126 0.000000 -0.000126 0.000000 18 H -0.072749 0.000006 0.000000 0.000006 0.000000 19 H 0.665396 -0.000061 0.000000 -0.000061 0.000000 20 C -0.000061 4.906234 0.367131 0.509960 -0.051748 21 H 0.000000 0.367131 0.624218 -0.051751 -0.007408 22 C -0.000061 0.509960 -0.051751 4.906313 0.367133 23 H 0.000000 -0.051748 -0.007408 0.367133 0.624215 Mulliken charges: 1 1 C -0.149479 2 C -0.149476 3 C -0.285498 4 H 0.146523 5 H 0.146377 6 C -0.285510 7 H 0.146525 8 H 0.146376 9 H 0.122805 10 H 0.122808 11 C 0.074807 12 H 0.168165 13 C 0.074787 14 H 0.168159 15 O -0.473991 16 O -0.474006 17 C 0.199162 18 H 0.150533 19 H 0.140604 20 C -0.110660 21 H 0.115827 22 C -0.110662 23 H 0.115826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026671 2 C -0.026671 3 C 0.007402 6 C 0.007391 11 C 0.242972 13 C 0.242946 15 O -0.473991 16 O -0.474006 17 C 0.490298 20 C 0.005167 22 C 0.005164 APT charges: 1 1 C 0.123563 2 C 0.123478 3 C 0.068951 4 H -0.021302 5 H -0.041900 6 C 0.068951 7 H -0.021300 8 H -0.041902 9 H -0.027097 10 H -0.027096 11 C 0.345818 12 H 0.008131 13 C 0.345739 14 H 0.008116 15 O -0.678517 16 O -0.678443 17 C 0.788443 18 H -0.078393 19 H -0.070682 20 C -0.099127 21 H 0.001909 22 C -0.099255 23 H 0.001915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096467 2 C 0.096381 3 C 0.005750 6 C 0.005748 11 C 0.353950 13 C 0.353855 15 O -0.678517 16 O -0.678443 17 C 0.639368 20 C -0.097218 22 C -0.097340 Electronic spatial extent (au): = 1462.9356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0003 XZ= -2.5914 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0003 XZ= -2.5914 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3441 YYY= -0.0010 ZZZ= -4.5867 XYY= 4.5873 XXY= 0.0016 XXZ= 2.3254 XZZ= -4.2953 YZZ= 0.0006 YYZ= -4.6289 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3987 YYYY= -454.0306 ZZZZ= -400.8073 XXXY= -0.0039 XXXZ= -25.2343 YYYX= 0.0002 YYYZ= 0.0003 ZZZX= 1.4107 ZZZY= -0.0023 XXYY= -270.3236 XXZZ= -230.4652 YYZZ= -137.0199 XXYZ= 0.0024 YYXZ= -2.4751 ZZXY= 0.0007 N-N= 6.505229749032D+02 E-N=-2.466014519359D+03 KE= 4.958562966774D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176839 29.026237 2 O -19.176828 29.026271 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186434 15.889952 7 O -10.186413 15.884565 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733690 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895179 19 O -0.614510 1.756407 20 O -0.603977 1.457277 21 O -0.584675 1.408520 22 O -0.532358 1.336068 23 O -0.511507 1.178770 24 O -0.494175 0.996073 25 O -0.470196 1.352484 26 O -0.446704 1.573936 27 O -0.443555 1.142235 28 O -0.441062 1.574476 29 O -0.405576 1.357473 30 O -0.397902 1.212948 31 O -0.389630 1.719083 32 O -0.384144 1.292311 33 O -0.373263 1.574619 34 O -0.355250 2.367369 35 O -0.348812 1.413685 36 O -0.328576 1.796837 37 O -0.319424 1.469878 38 O -0.317079 1.391342 39 O -0.286252 1.368569 40 O -0.198000 1.279607 41 O -0.185601 1.798686 42 V -0.006976 1.479621 43 V 0.010181 1.673666 44 V 0.083769 0.939873 45 V 0.112319 0.984336 46 V 0.119120 1.771723 47 V 0.122466 1.841695 48 V 0.123158 1.000072 49 V 0.135169 1.073539 50 V 0.144246 1.535747 51 V 0.145263 1.041253 52 V 0.163925 1.653023 53 V 0.171447 1.388949 54 V 0.177644 1.367548 55 V 0.192704 1.270969 56 V 0.197721 2.353039 57 V 0.203004 1.219677 58 V 0.228815 1.314941 59 V 0.236115 1.143407 60 V 0.242696 1.411923 61 V 0.249130 1.439856 62 V 0.304401 1.683435 63 V 0.313614 1.479601 64 V 0.326622 1.752510 65 V 0.370111 2.525422 66 V 0.432155 1.929601 67 V 0.473978 1.814194 68 V 0.477944 1.842597 69 V 0.491399 1.615900 70 V 0.508273 2.036064 71 V 0.523157 2.095902 72 V 0.546507 2.522755 73 V 0.547872 1.755650 74 V 0.548669 2.108022 75 V 0.568897 2.371415 76 V 0.579354 2.171804 77 V 0.607446 2.323653 78 V 0.613359 1.951016 79 V 0.618222 1.942364 80 V 0.636317 2.359066 81 V 0.663101 2.521633 82 V 0.678638 2.532030 83 V 0.712839 2.399731 84 V 0.722948 2.418593 85 V 0.740950 2.512553 86 V 0.751916 2.579597 87 V 0.775339 2.173993 88 V 0.795756 2.393438 89 V 0.798762 2.614824 90 V 0.810663 2.533623 91 V 0.828479 2.500891 92 V 0.841995 2.285387 93 V 0.854436 2.766166 94 V 0.864518 2.706304 95 V 0.880619 2.597233 96 V 0.884471 2.488869 97 V 0.885196 2.711251 98 V 0.887090 2.867995 99 V 0.898057 2.577371 100 V 0.913802 2.700588 101 V 0.937174 2.656076 102 V 0.940278 2.589281 103 V 0.951222 2.714833 104 V 1.007968 2.256233 105 V 1.014398 2.335467 106 V 1.022972 2.836243 107 V 1.027192 2.465813 108 V 1.092046 3.076254 109 V 1.099176 2.655332 110 V 1.114143 2.822322 111 V 1.149190 2.615961 112 V 1.151810 2.999934 113 V 1.189380 2.470831 114 V 1.204062 2.547918 115 V 1.251297 2.394834 116 V 1.264443 2.522740 117 V 1.367271 2.620180 118 V 1.370432 2.851947 119 V 1.398344 2.557564 120 V 1.427156 2.655777 121 V 1.432168 2.569783 122 V 1.438607 2.643352 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731791 126 V 1.585306 2.729158 127 V 1.639972 2.848224 128 V 1.661074 2.867752 129 V 1.720401 2.847916 130 V 1.723417 2.955697 131 V 1.758449 2.889989 132 V 1.770896 3.084120 133 V 1.794201 3.089680 134 V 1.859997 3.080301 135 V 1.877740 3.223167 136 V 1.885291 3.368958 137 V 1.908434 3.243745 138 V 1.935590 3.247649 139 V 1.958243 3.420390 140 V 1.976491 3.549541 141 V 1.978281 3.713154 142 V 1.981006 3.536730 143 V 2.000548 3.502648 144 V 2.019345 3.666131 145 V 2.041528 3.521300 146 V 2.088855 3.490861 147 V 2.120259 3.689688 148 V 2.140782 3.517673 149 V 2.160264 3.640898 150 V 2.230030 3.505800 151 V 2.254890 3.549560 152 V 2.262093 3.557702 153 V 2.279789 3.600080 154 V 2.291937 3.680186 155 V 2.309525 3.817484 156 V 2.318515 3.601861 157 V 2.371180 3.779066 158 V 2.401492 3.844874 159 V 2.434364 3.875189 160 V 2.448046 3.771086 161 V 2.451423 3.854441 162 V 2.484060 3.927443 163 V 2.522273 3.909365 164 V 2.545401 4.007243 165 V 2.598869 4.362494 166 V 2.627361 4.427676 167 V 2.645162 4.262090 168 V 2.675715 4.223320 169 V 2.692962 4.304412 170 V 2.694418 4.369136 171 V 2.736161 4.291609 172 V 2.765835 4.302922 173 V 2.803848 4.577472 174 V 2.866822 4.485872 175 V 2.879869 4.651798 176 V 2.944552 4.768070 177 V 3.105787 4.916534 178 V 3.131140 4.838647 179 V 4.006180 10.862387 180 V 4.105675 10.794416 181 V 4.127679 10.147676 182 V 4.252013 10.394785 183 V 4.268109 10.249958 184 V 4.362041 10.479334 185 V 4.370215 10.258819 186 V 4.448551 10.340455 187 V 4.489379 10.367802 188 V 4.649642 10.705346 189 V 4.874504 11.552507 Total kinetic energy from orbitals= 4.958562966774D+02 Exact polarizability: 121.195 -0.001 96.577 -6.400 0.001 86.091 Approx polarizability: 204.024 -0.007 180.115 -8.212 -0.001 127.239 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 --- -528.9557 -6.1622 -0.0005 -0.0002 0.0008 2.3527 Low frequencies --- 12.7528 98.5143 123.2479 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5918374 5.1139784 9.0108763 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 -- -528.9557 98.5087 123.2436 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0878 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.08 0.14 -0.19 0.06 0.01 0.01 0.00 -0.03 2 6 0.33 0.08 0.14 0.19 0.06 -0.01 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 -0.07 0.15 0.02 -0.03 0.00 -0.04 4 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 -0.04 0.01 -0.08 5 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 -0.05 -0.01 -0.02 6 6 0.00 0.00 -0.02 0.07 0.15 -0.02 -0.03 0.00 -0.04 7 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 -0.04 -0.01 -0.08 8 1 -0.11 -0.02 0.10 0.07 0.10 0.02 -0.06 0.01 -0.02 9 1 0.16 0.06 0.05 0.31 0.06 -0.07 0.02 0.00 -0.03 10 1 0.16 -0.06 0.05 -0.31 0.06 0.07 0.02 0.00 -0.03 11 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 0.02 12 1 0.23 0.15 0.19 -0.07 0.18 0.15 -0.04 0.00 0.01 13 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 0.02 14 1 0.23 -0.15 0.19 0.07 0.18 -0.15 -0.04 0.00 0.01 15 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 0.09 0.01 0.13 16 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 0.09 -0.01 0.13 17 6 -0.04 0.00 0.01 0.00 -0.18 0.00 -0.18 0.00 -0.15 18 1 -0.04 0.00 0.01 0.00 -0.18 0.00 -0.11 0.00 -0.63 19 1 -0.04 0.00 0.01 0.00 -0.30 0.00 -0.67 0.00 -0.06 20 6 0.01 0.06 0.03 0.08 -0.09 -0.02 0.02 0.00 -0.02 21 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 0.03 0.00 -0.01 22 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 0.02 0.00 -0.02 23 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 0.03 0.00 -0.01 4 5 6 A A A Frequencies -- 135.1220 172.9587 199.8781 Red. masses -- 4.5113 4.0382 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4462 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 -0.02 0.01 2 6 -0.21 -0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 3 6 -0.03 0.01 0.05 0.21 0.00 0.11 0.16 0.01 0.05 4 1 -0.10 0.05 -0.13 0.24 0.02 0.23 0.31 -0.16 0.31 5 1 -0.20 0.04 0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 6 6 0.03 0.01 -0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 7 1 0.10 0.05 0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 8 1 0.20 0.04 -0.23 0.30 0.01 0.02 -0.42 0.21 0.10 9 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 10 1 0.28 -0.08 0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 11 6 0.06 0.07 0.09 0.02 0.00 0.09 0.01 0.02 0.00 12 1 -0.09 0.09 0.06 0.09 -0.01 0.10 0.00 0.03 0.01 13 6 -0.06 0.07 -0.09 0.02 0.00 0.09 -0.01 0.02 0.00 14 1 0.09 0.09 -0.06 0.09 0.01 0.10 0.00 0.03 -0.01 15 8 0.08 0.02 0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 16 8 -0.08 0.02 -0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 17 6 0.00 -0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 18 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 19 1 0.00 -0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 20 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 21 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 22 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 23 1 0.16 -0.05 0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 7 8 9 A A A Frequencies -- 244.3122 278.3905 369.6466 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2448 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 -0.08 -0.05 -0.01 0.10 0.12 -0.01 0.04 2 6 0.06 0.10 0.08 -0.05 0.01 0.10 0.12 0.01 0.04 3 6 -0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 4 1 -0.05 0.10 -0.06 0.01 0.00 0.14 -0.19 -0.01 -0.28 5 1 -0.05 0.01 -0.07 0.02 -0.01 0.09 -0.32 0.00 0.15 6 6 0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 7 1 0.05 0.10 0.06 0.01 0.00 0.14 -0.19 0.01 -0.28 8 1 0.05 0.01 0.07 0.02 0.01 0.09 -0.32 0.00 0.15 9 1 0.00 0.09 0.06 -0.08 0.01 0.12 0.20 0.03 0.08 10 1 0.00 0.09 -0.06 -0.08 -0.01 0.12 0.20 -0.03 0.08 11 6 0.12 -0.25 0.00 0.05 -0.01 -0.12 0.12 0.00 0.16 12 1 0.22 -0.31 -0.01 0.08 0.03 -0.07 0.18 -0.01 0.17 13 6 -0.12 -0.25 0.00 0.05 0.01 -0.12 0.12 0.00 0.16 14 1 -0.22 -0.31 0.01 0.08 -0.03 -0.07 0.18 0.01 0.17 15 8 0.31 -0.06 0.10 0.17 0.01 0.01 -0.03 -0.01 -0.03 16 8 -0.31 -0.06 -0.10 0.17 -0.01 0.01 -0.03 0.01 -0.03 17 6 0.00 0.05 0.00 0.13 0.00 -0.05 0.00 0.00 0.01 18 1 0.00 0.35 0.00 0.14 0.00 -0.13 -0.01 0.00 0.07 19 1 0.00 -0.08 0.00 0.04 0.00 -0.04 0.05 0.00 0.00 20 6 0.02 0.12 0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.12 21 1 0.02 0.14 0.05 -0.46 0.00 -0.23 -0.15 0.02 -0.18 22 6 -0.02 0.12 -0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.12 23 1 -0.02 0.14 -0.05 -0.46 0.00 -0.23 -0.15 -0.02 -0.18 10 11 12 A A A Frequencies -- 507.8305 539.4907 592.9271 Red. masses -- 4.7182 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8417 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 0.02 0.02 -0.03 -0.14 -0.11 0.03 0.01 2 6 -0.11 -0.05 -0.02 -0.02 -0.03 0.14 0.10 0.04 -0.01 3 6 0.02 0.11 -0.05 0.03 0.15 -0.16 -0.01 -0.06 0.04 4 1 -0.02 0.10 -0.17 0.08 0.09 -0.12 0.05 -0.08 0.25 5 1 -0.10 0.10 0.06 0.09 0.09 -0.25 0.17 -0.03 -0.11 6 6 -0.02 0.11 0.05 -0.03 0.15 0.16 0.01 -0.06 -0.04 7 1 0.02 0.10 0.17 -0.08 0.09 0.12 -0.05 -0.08 -0.25 8 1 0.10 0.10 -0.06 -0.09 0.09 0.25 -0.17 -0.03 0.11 9 1 0.03 -0.03 -0.06 0.01 -0.05 -0.10 -0.05 0.02 0.02 10 1 -0.03 -0.03 0.06 -0.01 -0.05 0.10 0.05 0.02 -0.02 11 6 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.18 12 1 0.13 -0.03 0.12 0.10 0.05 0.11 0.24 0.04 0.23 13 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 14 1 -0.13 -0.03 -0.12 -0.10 0.05 -0.11 -0.24 0.04 -0.23 15 8 -0.06 -0.03 -0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 16 8 0.06 -0.03 0.06 0.01 0.01 0.01 0.05 -0.03 0.06 17 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 20 6 0.14 -0.04 0.20 -0.21 -0.14 0.00 -0.04 0.07 -0.16 21 1 0.31 0.03 0.37 -0.45 -0.05 -0.11 -0.18 -0.04 -0.33 22 6 -0.14 -0.04 -0.20 0.21 -0.14 0.00 0.04 0.06 0.16 23 1 -0.31 0.03 -0.37 0.45 -0.05 0.11 0.18 -0.04 0.33 13 14 15 A A A Frequencies -- 595.6485 707.4188 745.6974 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6179 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.31 0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 2 6 0.02 -0.31 0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 3 6 -0.05 0.05 0.20 0.00 0.00 0.02 -0.02 0.01 0.00 4 1 -0.09 -0.04 -0.04 0.00 0.02 0.02 0.03 -0.04 0.07 5 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 6 6 -0.05 -0.05 0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 7 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 0.03 0.04 0.07 8 1 -0.14 0.11 0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 9 1 0.04 -0.30 0.09 0.39 0.11 0.24 0.20 0.02 0.13 10 1 0.04 0.30 0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 11 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 12 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 13 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 14 1 -0.20 0.00 -0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 15 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 16 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 17 6 -0.01 0.00 0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 18 1 -0.01 0.00 0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 19 1 -0.02 0.00 0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 20 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 21 1 0.03 0.21 -0.08 0.31 0.03 0.24 0.27 0.07 0.22 22 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 23 1 0.03 -0.21 -0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 16 17 18 A A A Frequencies -- 782.9356 811.9937 834.9588 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7149 0.0035 19.2610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 2 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 3 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 4 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.02 -0.05 5 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 6 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 7 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.01 0.05 8 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 9 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 10 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 11 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 12 1 0.37 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 13 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 14 1 0.36 -0.21 0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 15 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 16 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 17 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 18 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 19 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 20 6 -0.03 0.00 -0.03 0.10 0.04 0.02 -0.06 -0.01 0.00 21 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 22 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 23 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 19 20 21 A A A Frequencies -- 840.1826 855.6425 875.7956 Red. masses -- 2.2424 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 2 6 -0.03 -0.08 0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 3 6 0.11 0.14 -0.10 0.04 -0.06 0.08 -0.02 0.01 0.01 4 1 -0.08 0.41 -0.35 -0.13 0.17 -0.17 -0.01 0.04 0.05 5 1 -0.21 -0.15 0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 6 6 0.11 -0.14 -0.10 0.04 0.06 0.08 0.02 0.01 -0.01 7 1 -0.08 -0.41 -0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 8 1 -0.21 0.15 0.06 -0.22 0.31 0.21 0.00 0.03 0.00 9 1 -0.01 -0.07 0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 10 1 -0.01 0.07 0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 11 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 12 1 0.04 0.04 0.03 0.18 0.12 0.16 0.35 0.38 0.20 13 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 14 1 0.04 -0.04 0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 17 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 18 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 20 6 -0.05 -0.01 0.05 -0.01 0.01 -0.04 0.04 0.02 0.03 21 1 -0.03 0.02 0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 22 6 -0.05 0.01 0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 23 1 -0.03 -0.02 0.09 0.26 0.01 0.14 0.13 0.01 0.10 22 23 24 A A A Frequencies -- 924.8137 948.4799 961.8780 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6381 48.5504 1.5842 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 2 6 -0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 -0.01 -0.06 3 6 0.05 -0.04 -0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 4 1 0.09 -0.24 -0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 5 1 0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 6 6 -0.05 -0.04 0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 7 1 -0.09 -0.24 0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 8 1 -0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 0.15 -0.02 9 1 -0.05 0.11 -0.25 -0.05 0.02 -0.08 0.50 0.07 0.15 10 1 0.05 0.11 0.25 0.06 0.02 0.08 0.50 -0.07 0.15 11 6 -0.03 0.00 0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 12 1 0.01 0.11 0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 13 6 0.03 0.00 -0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 14 1 -0.01 0.11 -0.11 -0.39 -0.20 0.06 0.12 -0.20 0.15 15 8 0.01 -0.04 -0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 16 8 -0.01 -0.04 0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 17 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 18 1 0.00 0.13 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 19 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 20 6 0.04 -0.04 -0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.04 21 1 0.22 -0.24 -0.07 0.22 -0.04 0.11 -0.24 -0.10 -0.19 22 6 -0.04 -0.04 0.04 0.02 -0.01 0.04 0.03 0.03 0.04 23 1 -0.22 -0.24 0.07 -0.22 -0.04 -0.11 -0.25 0.10 -0.20 25 26 27 A A A Frequencies -- 962.4822 1006.9279 1012.1109 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8721 19.5943 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 2 6 -0.01 0.10 -0.02 0.02 0.03 0.04 0.05 0.09 0.04 3 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 4 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 5 1 -0.06 -0.08 0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 6 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 7 1 0.02 -0.06 0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 8 1 0.06 -0.07 -0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 9 1 0.14 0.11 -0.01 -0.23 -0.01 -0.03 -0.49 0.00 -0.33 10 1 -0.13 0.11 0.01 -0.23 0.01 -0.02 0.49 0.00 0.33 11 6 0.01 -0.01 0.01 0.21 0.06 -0.18 0.02 0.02 0.01 12 1 0.07 -0.04 0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 13 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 14 1 -0.07 -0.04 -0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 15 8 0.00 0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 16 8 0.00 0.02 0.00 -0.05 -0.16 0.02 0.01 -0.01 0.00 17 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 18 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 19 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 20 6 0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 21 1 -0.52 -0.13 -0.33 0.09 0.01 0.04 0.15 0.02 0.27 22 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 23 1 0.51 -0.13 0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 28 29 30 A A A Frequencies -- 1022.2489 1053.6154 1071.0833 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1595 5.9490 97.2693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 0.03 0.00 0.04 2 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 0.03 0.00 0.04 3 6 -0.03 0.15 0.06 0.17 0.01 0.01 0.01 -0.01 -0.02 4 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 0.03 -0.10 -0.06 5 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 0.12 0.05 6 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 0.01 0.01 -0.02 7 1 -0.05 -0.32 0.23 0.02 0.13 0.44 0.03 0.10 -0.06 8 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 -0.12 0.05 9 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 10 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 -0.14 0.03 -0.08 11 6 -0.01 0.02 0.00 0.03 0.01 -0.03 0.04 0.11 -0.03 12 1 0.01 0.13 0.09 0.06 0.00 -0.03 -0.29 0.50 0.16 13 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 0.04 -0.11 -0.03 14 1 0.01 -0.13 0.09 -0.06 0.00 0.03 -0.29 -0.50 0.16 15 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.08 0.00 0.06 16 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.08 0.00 0.06 17 6 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 -0.13 18 1 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 -0.11 19 1 0.01 0.00 -0.02 0.00 -0.05 0.00 0.09 0.00 -0.11 20 6 0.11 0.11 -0.07 0.03 0.02 -0.06 -0.01 -0.03 0.00 21 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 0.05 -0.08 0.01 22 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 -0.01 0.03 0.00 23 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 0.05 0.08 0.01 31 32 33 A A A Frequencies -- 1095.2426 1111.4627 1158.0982 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6334 0.6261 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 2 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 3 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 4 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 5 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 6 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 7 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 8 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 9 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 10 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 11 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 12 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 13 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 14 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 15 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 16 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 17 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 18 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 19 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 20 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 21 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 22 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 23 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1184.5133 1184.7507 1206.1419 Red. masses -- 1.1413 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5767 IR Inten -- 47.1419 0.0285 208.1169 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 2 6 0.02 0.00 -0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 3 6 -0.01 0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 4 1 -0.06 0.29 0.19 -0.01 0.05 0.03 0.02 -0.01 -0.02 5 1 0.02 -0.02 -0.05 -0.01 0.10 0.05 -0.07 0.27 0.20 6 6 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 7 1 -0.06 -0.28 0.19 0.01 0.07 -0.04 0.02 0.01 -0.02 8 1 0.02 0.03 -0.05 0.01 0.10 -0.04 -0.07 -0.27 0.20 9 1 0.18 -0.02 -0.36 -0.30 0.05 0.47 0.10 0.00 -0.18 10 1 0.19 0.02 -0.38 0.29 0.05 -0.45 0.10 0.00 -0.18 11 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 12 1 0.00 -0.03 -0.05 0.00 0.01 0.01 -0.31 0.31 0.18 13 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 14 1 0.00 0.03 -0.05 0.00 0.00 0.00 -0.31 -0.31 0.18 15 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 16 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 17 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 18 1 0.04 0.00 -0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 19 1 -0.05 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.03 20 6 -0.01 0.02 0.01 0.02 -0.03 -0.02 0.00 0.01 0.00 21 1 -0.17 0.37 0.15 0.17 -0.37 -0.15 -0.10 0.23 0.09 22 6 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 23 1 -0.18 -0.39 0.16 -0.16 -0.35 0.14 -0.10 -0.23 0.09 37 38 39 A A A Frequencies -- 1207.9846 1236.3025 1298.8936 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1267 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 4 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 5 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 6 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 7 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 8 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 9 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 10 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 11 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 12 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 13 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 14 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 15 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 16 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 17 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 18 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 21 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 23 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 40 41 42 A A A Frequencies -- 1307.2532 1318.6897 1371.3462 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 2 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 3 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 4 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 5 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 6 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 7 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 8 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.19 9 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 10 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 11 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 12 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 13 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 14 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 15 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 19 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 20 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 21 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 22 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 23 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 43 44 45 A A A Frequencies -- 1403.4338 1453.8152 1464.4751 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0212 4.2183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 2 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 3 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 4 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 -0.02 0.05 0.00 5 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 0.02 0.02 -0.01 6 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 7 1 0.01 0.24 -0.16 0.07 0.20 -0.11 0.02 0.05 0.00 8 1 0.07 0.16 -0.11 0.02 0.24 -0.17 -0.02 0.02 0.01 9 1 -0.21 0.05 0.30 0.04 0.03 -0.27 -0.01 0.00 0.00 10 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 0.01 0.00 0.00 11 6 0.00 0.00 0.00 -0.07 0.21 0.01 -0.04 0.03 0.03 12 1 0.01 0.00 0.01 0.39 -0.15 -0.17 0.10 -0.14 -0.05 13 6 0.00 0.00 0.00 -0.07 -0.21 0.01 0.04 0.03 -0.03 14 1 -0.01 0.00 -0.01 0.39 0.15 -0.17 -0.10 -0.14 0.05 15 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 -0.03 16 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 0.03 17 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.12 0.00 18 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 -0.64 0.00 19 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 -0.70 0.00 20 6 0.01 -0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 21 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 0.01 0.01 22 6 -0.01 -0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 23 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 0.01 -0.01 46 47 48 A A A Frequencies -- 1482.7940 1521.1311 1540.2699 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0691 1.3317 6.2178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.12 0.01 0.01 -0.01 0.02 0.02 -0.02 2 6 -0.09 0.00 0.12 -0.01 0.01 0.01 0.02 -0.02 -0.02 3 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 -0.01 -0.04 0.05 4 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 -0.23 0.26 -0.34 5 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 0.35 0.26 -0.18 6 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 -0.01 0.04 0.05 7 1 0.01 0.09 -0.17 0.23 0.26 0.37 -0.23 -0.26 -0.34 8 1 0.06 0.05 -0.10 -0.36 0.25 0.21 0.35 -0.26 -0.18 9 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 -0.02 0.03 10 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 0.02 0.03 11 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 12 1 -0.11 0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 -0.05 13 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 14 1 -0.11 -0.04 0.06 0.01 0.01 0.00 0.06 0.03 -0.05 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 0.08 19 1 -0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 0.02 20 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 -0.02 0.06 0.02 21 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 0.03 -0.05 -0.02 22 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 -0.02 -0.06 0.02 23 1 0.20 0.23 -0.18 0.02 0.06 -0.01 0.03 0.05 -0.02 49 50 51 A A A Frequencies -- 1559.5601 1583.0281 1601.6587 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2848 1.6183 5.5122 IR Inten -- 8.0917 7.1360 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 -0.06 0.00 0.00 0.00 0.14 0.08 -0.17 2 6 0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 0.17 3 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 4 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 0.04 -0.01 0.23 5 1 -0.28 -0.09 0.22 0.04 0.03 -0.03 -0.11 -0.06 0.09 6 6 0.01 0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 7 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 -0.04 -0.01 -0.23 8 1 -0.28 0.09 0.22 0.04 -0.03 -0.03 0.11 -0.06 -0.09 9 1 0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 0.10 -0.25 10 1 0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 0.25 11 6 0.00 0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 13 6 0.00 -0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.09 0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 15 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 18 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 19 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 20 6 -0.07 0.22 0.05 0.00 0.00 0.00 0.16 -0.12 -0.16 21 1 0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 0.04 22 6 -0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 0.16 23 1 0.15 0.21 -0.10 0.00 0.00 0.00 0.09 0.45 -0.04 52 53 54 A A A Frequencies -- 3017.3650 3020.9955 3036.2980 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5678 106.8208 72.4646 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 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 4 1 0.12 0.04 -0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 5 1 -0.46 0.22 -0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 6 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 7 1 -0.12 0.04 0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 8 1 0.46 0.22 0.47 0.02 0.01 0.01 0.45 0.21 0.45 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 -0.03 0.00 0.06 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.52 0.00 0.12 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2305 3069.1606 3087.4348 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3335 7.6702 35.9459 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 -0.06 -0.02 0.01 -0.06 -0.02 0.00 4 1 0.06 0.02 -0.02 0.62 0.24 -0.18 0.60 0.24 -0.18 5 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 6 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 7 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 8 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 9 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 19 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4977 3159.2626 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9098 5.8045 49.5666 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 2 6 -0.01 0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 8 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 9 1 0.05 -0.50 0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 10 1 -0.05 -0.50 -0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 -0.02 0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 21 1 0.25 0.25 -0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 22 6 0.02 -0.02 -0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 23 1 -0.25 0.25 0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 61 62 63 A A A Frequencies -- 3185.8105 3290.8776 3307.6182 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7642 0.0867 1.5908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 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 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 12 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 13 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 14 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.17 0.43 0.52 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.32 0.32 0.45 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.863881782.116021902.47184 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00003 Z 0.01598 -0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.6 (Joules/Mol) 121.69731 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.66 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431398D-73 -73.365122 -168.929436 Total V=0 0.691069D+16 15.839522 36.471846 Vib (Bot) 0.913357D-87 -87.039359 -200.415531 Vib (Bot) 1 0.208394D+01 0.318886 0.734262 Vib (Bot) 2 0.165690D+01 0.219296 0.504947 Vib (Bot) 3 0.150678D+01 0.178049 0.409973 Vib (Bot) 4 0.116403D+01 0.065966 0.151892 Vib (Bot) 5 0.997631D+00 -0.001030 -0.002372 Vib (Bot) 6 0.800994D+00 -0.096371 -0.221902 Vib (Bot) 7 0.691204D+00 -0.160394 -0.369320 Vib (Bot) 8 0.492641D+00 -0.307470 -0.707975 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135126 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224800 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371740 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379098 Vib (V=0) 0.146313D+03 2.165284 4.985751 Vib (V=0) 1 0.264309D+01 0.422111 0.971947 Vib (V=0) 2 0.223070D+01 0.348441 0.802314 Vib (V=0) 3 0.208757D+01 0.319641 0.736001 Vib (V=0) 4 0.176688D+01 0.247206 0.569214 Vib (V=0) 5 0.161592D+01 0.208419 0.479902 Vib (V=0) 6 0.144424D+01 0.159640 0.367584 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640705D+06 5.806658 13.370324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008438 0.000010220 -0.000001071 2 6 -0.000016662 -0.000007893 -0.000003432 3 6 0.000006864 -0.000006255 0.000010545 4 1 -0.000009910 -0.000005358 -0.000008611 5 1 -0.000003392 0.000001218 0.000001297 6 6 0.000006892 0.000005598 0.000013328 7 1 -0.000008571 0.000005119 -0.000009548 8 1 -0.000003545 -0.000001408 0.000001040 9 1 0.000003746 0.000000570 -0.000003134 10 1 0.000001477 -0.000000163 -0.000004579 11 6 0.000008910 0.000031163 0.000016848 12 1 -0.000004231 0.000001860 -0.000003085 13 6 -0.000002989 -0.000030140 0.000012881 14 1 -0.000001199 -0.000002020 -0.000000368 15 8 -0.000015910 -0.000052435 0.000016969 16 8 -0.000012867 0.000051367 0.000017283 17 6 0.000044951 0.000000458 -0.000039482 18 1 0.000001106 -0.000000554 -0.000003341 19 1 0.000010191 0.000000017 -0.000004186 20 6 0.000005375 -0.000012166 -0.000004417 21 1 0.000000036 -0.000000997 -0.000000802 22 6 -0.000001528 0.000011047 -0.000002970 23 1 -0.000000309 0.000000753 -0.000001166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052435 RMS 0.000014419 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043769 RMS 0.000006093 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R3 R7 D75 D73 D82 1 0.56545 0.56532 0.16958 -0.16958 -0.14496 D78 D69 D71 R17 D19 1 0.14494 0.11838 -0.11838 -0.11437 0.11052 Angle between quadratic step and forces= 82.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026679 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R2 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R3 4.37540 -0.00001 0.00000 0.00049 0.00049 4.37589 R4 2.62035 0.00000 0.00000 -0.00006 -0.00006 2.62029 R5 2.86314 0.00000 0.00000 0.00003 0.00003 2.86316 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 4.37588 -0.00001 0.00000 0.00003 0.00003 4.37590 R8 2.62032 0.00001 0.00000 -0.00003 -0.00003 2.62029 R9 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R10 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R11 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R12 4.44354 -0.00001 0.00000 -0.00239 -0.00239 4.44116 R13 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R14 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R15 4.44353 0.00000 0.00000 -0.00237 -0.00237 4.44116 R16 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R17 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R18 2.63221 -0.00001 0.00000 0.00000 0.00000 2.63220 R19 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R20 2.63226 -0.00002 0.00000 -0.00006 -0.00006 2.63220 R21 2.69197 -0.00004 0.00000 -0.00018 -0.00018 2.69179 R22 2.69195 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R23 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R24 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R25 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R26 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R27 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 A1 2.01640 0.00000 0.00000 0.00003 0.00003 2.01644 A2 1.63595 0.00000 0.00000 -0.00016 -0.00016 1.63579 A3 2.09865 0.00000 0.00000 0.00012 0.00012 2.09878 A4 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A5 2.08085 0.00000 0.00000 -0.00004 -0.00004 2.08081 A6 1.72742 0.00000 0.00000 -0.00008 -0.00008 1.72734 A7 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A8 1.63584 0.00000 0.00000 -0.00006 -0.00006 1.63578 A9 2.09871 0.00000 0.00000 0.00007 0.00007 2.09878 A10 1.73925 0.00000 0.00000 -0.00002 -0.00002 1.73924 A11 2.08087 0.00000 0.00000 -0.00005 -0.00005 2.08081 A12 1.72732 0.00000 0.00000 0.00002 0.00002 1.72733 A13 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A14 1.87940 0.00000 0.00000 0.00007 0.00007 1.87947 A15 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A16 1.84426 0.00000 0.00000 0.00002 0.00002 1.84427 A17 1.94889 0.00000 0.00000 0.00004 0.00003 1.94893 A18 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A19 2.15583 -0.00001 0.00000 -0.00015 -0.00015 2.15568 A20 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A21 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A22 1.87941 0.00000 0.00000 0.00005 0.00005 1.87947 A23 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A24 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A25 1.84424 0.00000 0.00000 0.00003 0.00003 1.84427 A26 2.15586 -0.00001 0.00000 -0.00018 -0.00018 2.15568 A27 1.54409 0.00000 0.00000 0.00005 0.00005 1.54413 A28 1.86426 0.00000 0.00000 0.00003 0.00003 1.86429 A29 1.86554 0.00001 0.00000 0.00003 0.00003 1.86557 A30 2.21849 0.00000 0.00000 0.00004 0.00004 2.21853 A31 1.99455 0.00000 0.00000 -0.00003 -0.00003 1.99452 A32 1.90236 -0.00001 0.00000 -0.00008 -0.00008 1.90228 A33 1.86437 0.00000 0.00000 -0.00007 -0.00007 1.86430 A34 1.54425 0.00000 0.00000 -0.00012 -0.00012 1.54414 A35 1.86557 0.00001 0.00000 0.00000 0.00000 1.86557 A36 2.21841 0.00000 0.00000 0.00012 0.00012 2.21853 A37 1.90230 -0.00001 0.00000 -0.00002 -0.00002 1.90228 A38 1.99450 0.00000 0.00000 0.00002 0.00002 1.99452 A39 1.86546 0.00001 0.00000 -0.00001 -0.00001 1.86544 A40 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 A41 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A42 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A43 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A44 1.91616 0.00000 0.00000 0.00000 0.00000 1.91615 A45 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A46 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A47 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A48 1.82355 0.00000 0.00000 0.00044 0.00044 1.82398 A49 1.82352 0.00000 0.00000 0.00046 0.00046 1.82398 A50 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A51 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A52 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A53 2.06738 0.00000 0.00000 0.00003 0.00003 2.06741 A54 2.09940 0.00000 0.00000 -0.00001 -0.00001 2.09938 A55 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 D1 -0.83114 0.00000 0.00000 -0.00004 -0.00004 -0.83118 D2 1.16604 0.00000 0.00000 -0.00003 -0.00003 1.16600 D3 -3.01201 0.00000 0.00000 0.00001 0.00001 -3.01200 D4 0.95878 0.00000 0.00000 -0.00014 -0.00014 0.95864 D5 2.95595 0.00000 0.00000 -0.00014 -0.00014 2.95582 D6 -1.22209 0.00000 0.00000 -0.00009 -0.00009 -1.22219 D7 2.75035 0.00000 0.00000 -0.00031 -0.00031 2.75004 D8 -1.53566 0.00000 0.00000 -0.00031 -0.00031 -1.53597 D9 0.56947 0.00000 0.00000 -0.00026 -0.00026 0.56921 D10 1.13267 0.00000 0.00000 0.00007 0.00007 1.13274 D11 -2.90786 0.00000 0.00000 0.00015 0.00015 -2.90771 D12 -0.90167 0.00001 0.00000 0.00013 0.00013 -0.90154 D13 -3.11382 0.00000 0.00000 0.00007 0.00007 -3.11376 D14 -0.87117 0.00000 0.00000 0.00014 0.00014 -0.87103 D15 1.13502 0.00001 0.00000 0.00013 0.00013 1.13514 D16 -0.98651 0.00000 0.00000 0.00000 0.00000 -0.98652 D17 1.25614 0.00000 0.00000 0.00007 0.00007 1.25621 D18 -3.02086 0.00001 0.00000 0.00006 0.00006 -3.02080 D19 -0.60117 0.00000 0.00000 0.00024 0.00024 -0.60093 D20 2.78327 0.00000 0.00000 0.00023 0.00023 2.78350 D21 2.99636 0.00000 0.00000 -0.00006 -0.00006 2.99630 D22 0.09761 0.00000 0.00000 -0.00008 -0.00008 0.09754 D23 1.13880 0.00000 0.00000 0.00003 0.00003 1.13883 D24 -1.75994 0.00000 0.00000 0.00002 0.00002 -1.75993 D25 3.01199 0.00000 0.00000 0.00001 0.00001 3.01200 D26 0.83112 0.00000 0.00000 0.00006 0.00006 0.83118 D27 -1.16605 0.00000 0.00000 0.00005 0.00005 -1.16600 D28 1.22213 0.00000 0.00000 0.00006 0.00006 1.22219 D29 -0.95874 0.00000 0.00000 0.00010 0.00010 -0.95864 D30 -2.95591 0.00000 0.00000 0.00010 0.00010 -2.95582 D31 -0.56927 0.00000 0.00000 0.00006 0.00006 -0.56921 D32 -2.75014 0.00000 0.00000 0.00011 0.00011 -2.75003 D33 1.53587 0.00000 0.00000 0.00010 0.00010 1.53598 D34 2.90782 0.00000 0.00000 -0.00011 -0.00011 2.90771 D35 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D36 0.90164 -0.00001 0.00000 -0.00010 -0.00010 0.90154 D37 0.87113 0.00000 0.00000 -0.00010 -0.00010 0.87102 D38 3.11379 0.00000 0.00000 -0.00004 -0.00004 3.11376 D39 -1.13505 -0.00001 0.00000 -0.00009 -0.00009 -1.13514 D40 -1.25617 0.00000 0.00000 -0.00005 -0.00005 -1.25622 D41 0.98650 0.00000 0.00000 0.00002 0.00002 0.98652 D42 3.02084 -0.00001 0.00000 -0.00004 -0.00004 3.02080 D43 -2.78336 0.00000 0.00000 -0.00014 -0.00014 -2.78350 D44 0.60102 0.00000 0.00000 -0.00009 -0.00009 0.60092 D45 -0.09746 0.00000 0.00000 -0.00007 -0.00007 -0.09753 D46 -2.99627 0.00000 0.00000 -0.00002 -0.00002 -2.99630 D47 1.76003 0.00000 0.00000 -0.00010 -0.00010 1.75993 D48 -1.13878 0.00000 0.00000 -0.00005 -0.00005 -1.13883 D49 -1.77063 0.00000 0.00000 -0.00060 -0.00060 -1.77124 D50 2.49288 0.00000 0.00000 -0.00064 -0.00064 2.49224 D51 0.42099 0.00000 0.00000 -0.00068 -0.00068 0.42032 D52 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D53 2.16001 -0.00001 0.00000 -0.00002 -0.00002 2.15999 D54 -2.08922 0.00000 0.00000 0.00004 0.00004 -2.08919 D55 -2.16023 0.00001 0.00000 0.00023 0.00023 -2.15999 D56 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D57 2.03384 0.00000 0.00000 0.00017 0.00017 2.03401 D58 2.08899 0.00000 0.00000 0.00019 0.00019 2.08918 D59 -2.03408 0.00000 0.00000 0.00006 0.00006 -2.03402 D60 -0.00013 0.00000 0.00000 0.00012 0.00012 0.00000 D61 -0.45503 0.00000 0.00000 0.00060 0.00060 -0.45443 D62 1.26675 0.00000 0.00000 0.00101 0.00101 1.26777 D63 1.77080 0.00000 0.00000 0.00044 0.00044 1.77124 D64 -0.42083 0.00000 0.00000 0.00051 0.00051 -0.42031 D65 -2.49270 0.00000 0.00000 0.00047 0.00047 -2.49223 D66 0.45495 0.00000 0.00000 -0.00052 -0.00052 0.45443 D67 -1.26687 0.00000 0.00000 -0.00091 -0.00091 -1.26777 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.76594 0.00000 0.00000 0.00015 0.00015 -1.76578 D70 2.00981 0.00001 0.00000 -0.00005 -0.00005 2.00976 D71 1.76568 0.00000 0.00000 0.00011 0.00011 1.76578 D72 -0.00027 0.00000 0.00000 0.00026 0.00026 0.00000 D73 -2.50771 0.00000 0.00000 0.00006 0.00006 -2.50765 D74 -2.00973 -0.00001 0.00000 -0.00002 -0.00002 -2.00976 D75 2.50751 0.00000 0.00000 0.00013 0.00013 2.50764 D76 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D77 -1.91048 0.00000 0.00000 0.00047 0.00047 -1.91000 D78 2.69538 -0.00001 0.00000 0.00041 0.00041 2.69580 D79 0.09843 0.00000 0.00000 0.00049 0.00049 0.09893 D80 1.91048 0.00000 0.00000 -0.00048 -0.00048 1.91001 D81 -0.09854 0.00000 0.00000 -0.00039 -0.00039 -0.09893 D82 -2.69519 0.00000 0.00000 -0.00060 -0.00060 -2.69580 D83 -0.15766 0.00000 0.00000 -0.00073 -0.00073 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297,0.00000031,-0.00000075,0.00000117|||@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 10 minutes 4.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 20:54:42 2018.