Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6276. 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 31-Oct-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo TS better .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 -2.02354 -0.70276 -0.70272 C -1.09431 -1.3548 0.1006 C -1.09384 1.3548 0.10139 C -2.0233 0.70357 -0.70232 H -2.61832 -1.24756 -1.42896 H -2.61785 1.249 -1.42826 C 0.62812 -0.70013 -0.99643 H 0.36786 -1.41604 -1.75271 C 0.62824 0.7007 -0.99604 H 0.36827 1.41701 -1.75204 H -0.93403 2.42859 0.00871 H -0.93508 -2.42865 0.0074 C -0.70309 0.77002 1.43469 H 0.28827 1.15971 1.7418 H -1.42189 1.14161 2.19471 C -0.70321 -0.77095 1.43419 H 0.28817 -1.16099 1.74083 H -1.42188 -1.14291 2.19415 O 1.69738 1.165 -0.19841 O 1.69719 -1.16504 -0.19905 C 2.36131 -0.00023 0.35909 H 2.2184 -0.00052 1.44731 H 3.40324 -0.00022 0.01211 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1445 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1442 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4008 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.2712 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.2713 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9429 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1542 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1483 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6267 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6863 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1851 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.033 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.2349 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.8021 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6318 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6886 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1828 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0076 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2482 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.8049 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9411 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.149 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1549 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8265 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7707 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 102.6301 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.8482 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 111.2077 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 109.2047 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.7654 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8441 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 102.6279 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8441 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 109.2052 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 111.205 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9056 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9301 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8069 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7653 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5897 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5659 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 122.9888 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8069 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.9043 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.9319 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5899 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5659 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7647 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 122.989 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 107.4022 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 107.4022 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6726 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7402 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2062 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7402 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2058 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8995 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 61.4465 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 103.8321 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 103.8228 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4535 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2654 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.3002 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.6077 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7958 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6387 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0005 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1626 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1656 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0024 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2873 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.258 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.4599 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.8395 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6152 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.4134 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.2602 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.1945 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 52.0073 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6207 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5381 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.5722 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2259 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.6915 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.5813 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5735 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6561 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2336 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4665 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.5928 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2519 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8074 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.3055 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6353 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2684 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2784 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.4677 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.6065 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8467 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.4072 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.1854 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2679 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -52.014 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5576 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.5523 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6394 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6974 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5875 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2208 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6288 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2612 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.547 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0046 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.5216 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 110.7798 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.5128 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0134 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -145.712 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -110.7755 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 145.6983 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0003 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -112.0873 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 155.3186 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 2.0712 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 112.081 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -2.0707 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -155.3071 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -98.6342 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 145.1058 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 26.565 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0115 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.5272 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.2712 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.5516 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.013 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.1886 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.246 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.2153 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0137 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -29.136 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 69.2676 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 98.6557 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -26.5426 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -145.0831 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 29.1261 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -69.293 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 3.2762 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) -113.8376 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) 119.4971 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -3.2764 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) 113.8374 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) -119.4976 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) 26.153 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) 89.643 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) -89.6338 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) -26.1438 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.2598 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.2502 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023542 -0.702759 -0.702720 2 6 0 -1.094307 -1.354804 0.100599 3 6 0 -1.093835 1.354798 0.101388 4 6 0 -2.023299 0.703574 -0.702320 5 1 0 -2.618322 -1.247555 -1.428955 6 1 0 -2.617854 1.249000 -1.428263 7 6 0 0.628123 -0.700134 -0.996430 8 1 0 0.367863 -1.416043 -1.752712 9 6 0 0.628244 0.700700 -0.996044 10 1 0 0.368269 1.417011 -1.752037 11 1 0 -0.934028 2.428588 0.008708 12 1 0 -0.935084 -2.428645 0.007404 13 6 0 -0.703089 0.770022 1.434686 14 1 0 0.288272 1.159711 1.741802 15 1 0 -1.421890 1.141606 2.194712 16 6 0 -0.703206 -0.770945 1.434192 17 1 0 0.288169 -1.160985 1.740834 18 1 0 -1.421880 -1.142905 2.194149 19 8 0 1.697375 1.164996 -0.198410 20 8 0 1.697185 -1.165043 -0.199053 21 6 0 2.361305 -0.000229 0.359087 22 1 0 2.218399 -0.000517 1.447310 23 1 0 3.403241 -0.000222 0.012114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390670 0.000000 3 C 2.396766 2.709602 0.000000 4 C 1.406333 2.396795 1.390663 0.000000 5 H 1.085349 2.161865 3.382048 2.165400 0.000000 6 H 2.165406 3.382072 2.161865 1.085347 2.496555 7 C 2.667883 2.144488 2.897083 3.014454 3.320565 8 H 2.707411 2.361451 3.640303 3.363593 3.008406 9 C 3.014582 2.897396 2.144238 2.667764 3.810945 10 H 3.363815 3.640652 2.361526 2.707489 4.015473 11 H 3.390944 3.787900 1.089565 2.160497 4.291590 12 H 2.160486 1.089574 3.787938 3.390976 2.508265 13 C 2.912247 2.539237 1.507425 2.512800 3.992390 14 H 3.845643 3.305731 2.153889 3.394872 4.929190 15 H 3.486944 3.274856 2.129572 2.991047 4.502277 16 C 2.512833 1.507422 2.539240 2.912308 3.477418 17 H 3.394839 2.153875 3.305584 3.845577 4.301482 18 H 2.991250 2.129591 3.275024 3.487223 3.816976 19 O 4.193812 3.772570 2.813673 3.782889 5.095084 20 O 3.783014 2.813935 3.772222 4.193687 4.488103 21 C 4.565946 3.720611 3.720282 4.565816 5.435955 22 H 4.807269 3.823839 3.823517 4.807146 5.763842 23 H 5.518561 4.697942 4.697631 5.518431 6.315991 6 7 8 9 10 6 H 0.000000 7 C 3.810770 0.000000 8 H 4.015249 1.073417 0.000000 9 C 3.320331 1.400834 2.262951 0.000000 10 H 3.008320 2.262912 2.833054 1.073412 0.000000 11 H 2.508303 3.638615 4.424783 2.536891 2.412362 12 H 4.291611 2.537528 2.412684 3.639190 4.425317 13 C 3.477387 3.137485 4.010651 2.772310 3.423683 14 H 4.301494 3.327527 4.341943 2.796797 3.504214 15 H 3.816780 4.216390 5.032588 3.818163 4.342504 16 C 3.992456 2.772251 3.423404 3.137602 4.010893 17 H 4.929115 2.796528 3.503751 3.327465 4.341961 18 H 4.502603 3.818161 4.342292 4.216541 5.032910 19 O 4.487850 2.293217 3.293208 1.412385 2.060046 20 O 5.094911 1.412389 2.060086 2.293213 3.293141 21 C 5.435735 2.308942 3.230795 2.308935 3.230728 22 H 5.763641 2.998384 3.958325 2.998379 3.958306 23 H 6.315760 3.034521 3.785853 3.034515 3.785741 11 12 13 14 15 11 H 0.000000 12 H 4.857233 0.000000 13 C 2.199452 3.510331 0.000000 14 H 2.471372 4.169057 1.108591 0.000000 15 H 2.583204 4.215209 1.110130 1.769211 0.000000 16 C 3.510313 2.199423 1.540967 2.192050 2.180080 17 H 4.168820 2.471455 2.192055 2.320696 2.903831 18 H 4.215414 2.583012 2.180077 2.903666 2.284511 19 O 2.926405 4.459423 2.930057 2.397920 3.931589 20 O 4.458770 2.927141 3.489254 3.340125 4.558439 21 C 4.108666 4.109388 3.337770 2.748605 4.357278 22 H 4.231775 4.232445 3.021421 2.271177 3.887770 23 H 4.971019 4.971753 4.413494 3.747038 5.417508 16 17 18 19 20 16 C 0.000000 17 H 1.108596 0.000000 18 H 1.110127 1.769206 0.000000 19 O 3.489419 3.340167 4.558563 0.000000 20 O 2.929962 2.397604 3.931472 2.330039 0.000000 21 C 3.337826 2.748540 4.357253 1.452362 1.452366 22 H 3.021507 2.271262 3.887731 2.082854 2.082858 23 H 4.413528 3.746934 5.417453 2.076543 2.076542 21 22 23 21 C 0.000000 22 H 1.097566 0.000000 23 H 1.098190 1.861085 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023542 -0.702759 -0.702720 2 6 0 -1.094307 -1.354804 0.100599 3 6 0 -1.093835 1.354798 0.101388 4 6 0 -2.023299 0.703574 -0.702320 5 1 0 -2.618322 -1.247555 -1.428955 6 1 0 -2.617854 1.249000 -1.428263 7 6 0 0.628123 -0.700134 -0.996430 8 1 0 0.367863 -1.416043 -1.752712 9 6 0 0.628244 0.700700 -0.996044 10 1 0 0.368269 1.417011 -1.752037 11 1 0 -0.934028 2.428588 0.008708 12 1 0 -0.935084 -2.428645 0.007404 13 6 0 -0.703089 0.770022 1.434686 14 1 0 0.288272 1.159711 1.741802 15 1 0 -1.421890 1.141606 2.194712 16 6 0 -0.703206 -0.770945 1.434192 17 1 0 0.288169 -1.160985 1.740834 18 1 0 -1.421880 -1.142905 2.194149 19 8 0 1.697375 1.164996 -0.198410 20 8 0 1.697185 -1.165043 -0.199053 21 6 0 2.361305 -0.000229 0.359087 22 1 0 2.218399 -0.000517 1.447310 23 1 0 3.403241 -0.000222 0.012114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000562 1.0978504 1.0232276 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.823940273852 -1.328021902052 -1.327948117647 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.823940273852 -1.328021902052 -1.327948117647 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.823940273852 -1.328021902052 -1.327948117647 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.823940273852 -1.328021902052 -1.327948117647 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.067940702158 -2.560208508621 0.190104789697 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 -2.067940702158 -2.560208508621 0.190104789697 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 -2.067940702158 -2.560208508621 0.190104789697 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.067940702158 -2.560208508621 0.190104789697 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.067048371617 2.560197200432 0.191595783615 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.067048371617 2.560197200432 0.191595783615 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.067048371617 2.560197200432 0.191595783615 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.067048371617 2.560197200432 0.191595783615 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.823480873276 1.329562319553 -1.327192227194 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.823480873276 1.329562319553 -1.327192227194 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.823480873276 1.329562319553 -1.327192227194 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.823480873276 1.329562319553 -1.327192227194 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.947911659535 -2.357537056973 -2.700333375763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.947911659535 -2.357537056973 -2.700333375763 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.947026917761 2.360268168648 -2.699025685279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.947026917761 2.360268168648 -2.699025685279 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.186980372674 -1.323061742639 -1.882979580137 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 C7 Shell 22 SP 3 bf 66 - 69 1.186980372674 -1.323061742639 -1.882979580137 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 C7 Shell 23 SP 1 bf 70 - 73 1.186980372674 -1.323061742639 -1.882979580137 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.186980372674 -1.323061742639 -1.882979580137 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.695160148980 -2.675933652226 -3.312145439368 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.695160148980 -2.675933652226 -3.312145439368 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.187209225892 1.324130874979 -1.882250145850 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.187209225892 1.324130874979 -1.882250145850 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.187209225892 1.324130874979 -1.882250145850 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.187209225892 1.324130874979 -1.882250145850 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.695927774900 2.677762527393 -3.310869874228 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.695927774900 2.677762527393 -3.310869874228 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.765056756985 4.589366202263 0.016455965620 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.765056756985 4.589366202263 0.016455965620 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.767052988622 -4.589473931203 0.013991762742 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.767052988622 -4.589473931203 0.013991762742 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.328645526065 1.455130656577 2.711163857140 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.328645526065 1.455130656577 2.711163857140 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.328645526065 1.455130656577 2.711163857140 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.328645526065 1.455130656577 2.711163857140 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.544755317382 2.191536004615 3.291528988167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.544755317382 2.191536004615 3.291528988167 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.686982508024 2.157322752694 4.147404851012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.686982508024 2.157322752694 4.147404851012 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.328866840020 -1.456874953221 2.710230332430 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.328866840020 -1.456874953221 2.710230332430 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.328866840020 -1.456874953221 2.710230332430 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.328866840020 -1.456874953221 2.710230332430 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.544560350297 -2.193943873054 3.289699733270 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.544560350297 -2.193943873054 3.289699733270 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.686963930984 -2.159777384872 4.146340935199 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.686963930984 -2.159777384872 4.146340935199 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.207574081150 2.201523009712 -0.374940331571 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 O19 Shell 54 SP 3 bf 142 - 145 3.207574081150 2.201523009712 -0.374940331571 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 O19 Shell 55 SP 1 bf 146 - 149 3.207574081150 2.201523009712 -0.374940331571 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.207574081150 2.201523009712 -0.374940331571 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.207214706582 -2.201612579204 -0.376155425475 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 O20 Shell 58 SP 3 bf 157 - 160 3.207214706582 -2.201612579204 -0.376155425475 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 O20 Shell 59 SP 1 bf 161 - 164 3.207214706582 -2.201612579204 -0.376155425475 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.207214706582 -2.201612579204 -0.376155425475 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.462219789227 -0.000433216543 0.678576318334 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.462219789227 -0.000433216543 0.678576318334 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.462219789227 -0.000433216543 0.678576318334 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.462219789227 -0.000433216543 0.678576318334 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.192166586440 -0.000977437638 2.735019759841 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.192166586440 -0.000977437638 2.735019759841 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.431193477222 -0.000420134509 0.022892372828 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.431193477222 -0.000420134509 0.022892372828 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 660.4992019842 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) = -500.481862996 A.U. after 15 cycles NFock= 15 Conv=0.32D-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= 1.21D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-07 6.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.67D-10 2.39D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-13 5.88D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.77D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 390 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 -- -19.17043 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73232 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31384 0.32790 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47589 0.49325 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72265 0.74507 0.77137 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88866 0.89391 0.89602 0.91401 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01481 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09771 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18869 1.22330 1.23677 1.28181 1.29238 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42827 1.44452 1.45103 Alpha virt. eigenvalues -- 1.48257 1.50283 1.51876 1.53108 1.62213 Alpha virt. eigenvalues -- 1.64716 1.66556 1.71389 1.73666 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85592 1.86276 1.89940 Alpha virt. eigenvalues -- 1.91563 1.93145 1.96923 1.98783 1.99398 Alpha virt. eigenvalues -- 2.00538 2.02756 2.03242 2.05750 2.10419 Alpha virt. eigenvalues -- 2.12864 2.15879 2.16382 2.21806 2.24012 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30437 2.31430 2.32077 Alpha virt. eigenvalues -- 2.38543 2.40982 2.41151 2.44514 2.45771 Alpha virt. eigenvalues -- 2.48412 2.52545 2.54766 2.59562 2.62919 Alpha virt. eigenvalues -- 2.67331 2.69130 2.69857 2.70416 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83402 2.84920 2.85996 2.94538 Alpha virt. eigenvalues -- 3.11854 3.14236 4.01456 4.14538 4.14964 Alpha virt. eigenvalues -- 4.25175 4.27633 4.37386 4.41240 4.46801 Alpha virt. eigenvalues -- 4.51210 4.67792 4.94104 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 2 2S 0.00013 0.00001 -0.00008 -0.00017 -0.00011 3 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 4 2PY 0.00000 0.00002 -0.00005 -0.00002 0.00001 5 2PZ -0.00002 -0.00002 0.00001 0.00001 -0.00003 6 3S -0.00143 -0.00003 0.00029 0.00047 -0.00133 7 3PX -0.00059 0.00004 0.00030 0.00004 -0.00070 8 3PY -0.00012 0.00021 0.00026 -0.00012 -0.00044 9 3PZ -0.00037 0.00007 0.00022 -0.00007 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 12 4ZZ 0.00003 0.00001 -0.00003 -0.00011 -0.00005 13 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00001 14 4XZ -0.00003 -0.00001 0.00002 -0.00002 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 17 2S -0.00015 -0.00002 0.00018 -0.00046 -0.00109 18 2PX 0.00005 0.00003 0.00003 -0.00004 0.00002 19 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 20 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 21 3S 0.00141 -0.00004 -0.00117 0.00185 0.00515 22 3PX -0.00019 -0.00017 -0.00025 0.00102 0.00111 23 3PY 0.00065 -0.00003 -0.00082 0.00044 0.00184 24 3PZ -0.00024 -0.00026 -0.00040 -0.00009 -0.00005 25 4XX 0.00004 0.00001 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 -0.00012 -0.00021 28 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 29 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 30 4YZ -0.00001 -0.00002 -0.00002 -0.00003 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 32 2S 0.00008 -0.00013 0.00018 -0.00047 0.00108 33 2PX 0.00000 0.00005 0.00003 -0.00004 -0.00002 34 2PY 0.00001 0.00001 -0.00006 0.00007 -0.00013 35 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 36 3S -0.00091 0.00107 -0.00118 0.00190 -0.00514 37 3PX -0.00001 -0.00026 -0.00025 0.00103 -0.00110 38 3PY 0.00043 -0.00048 0.00082 -0.00045 0.00183 39 3PZ -0.00005 -0.00035 -0.00040 -0.00009 0.00005 40 4XX -0.00002 0.00004 0.00005 -0.00003 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 42 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 43 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 44 4XZ -0.00002 0.00001 -0.00004 -0.00010 0.00015 45 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 47 2S -0.00007 0.00011 -0.00008 -0.00018 0.00011 48 2PX 0.00000 -0.00001 -0.00001 -0.00007 0.00004 49 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 50 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 51 3S 0.00088 -0.00113 0.00029 0.00046 0.00133 52 3PX 0.00041 -0.00044 0.00030 0.00004 0.00070 53 3PY -0.00024 -0.00004 -0.00026 0.00012 -0.00044 54 3PZ 0.00029 -0.00025 0.00022 -0.00008 0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 56 4YY -0.00001 0.00001 -0.00003 -0.00007 0.00007 57 4ZZ -0.00002 0.00003 -0.00003 -0.00011 0.00005 58 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 59 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00001 60 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 61 5 H 1S 0.00001 0.00002 0.00003 0.00002 -0.00003 62 2S -0.00011 0.00006 0.00014 -0.00020 -0.00037 63 6 H 1S 0.00001 0.00002 0.00003 0.00002 0.00003 64 2S 0.00012 -0.00005 0.00014 -0.00020 0.00037 65 7 C 1S 0.00001 0.00000 -0.00014 0.69902 0.70551 66 2S 0.00022 0.00016 -0.00042 0.03455 0.03607 67 2PX 0.00025 0.00005 0.00001 0.00033 0.00027 68 2PY -0.00013 -0.00006 -0.00013 -0.00018 0.00017 69 2PZ 0.00018 0.00005 0.00001 0.00059 0.00072 70 3S -0.00208 -0.00057 0.00097 -0.00785 -0.02205 71 3PX -0.00105 0.00003 0.00065 0.00011 -0.00052 72 3PY 0.00067 0.00025 0.00051 0.00069 -0.00572 73 3PZ -0.00090 0.00006 0.00076 -0.00110 -0.00435 74 4XX 0.00014 0.00002 0.00006 -0.00633 -0.00609 75 4YY 0.00012 -0.00006 -0.00004 -0.00636 -0.00574 76 4ZZ 0.00007 0.00000 -0.00005 -0.00628 -0.00599 77 4XY -0.00008 -0.00005 0.00004 -0.00008 0.00005 78 4XZ 0.00009 0.00001 0.00016 0.00016 0.00012 79 4YZ -0.00006 -0.00005 0.00000 0.00011 0.00002 80 8 H 1S 0.00009 0.00009 0.00006 -0.00022 -0.00016 81 2S 0.00004 0.00011 0.00033 0.00145 0.00018 82 9 C 1S -0.00001 0.00001 -0.00014 0.70513 -0.69940 83 2S -0.00001 0.00027 -0.00042 0.03486 -0.03577 84 2PX -0.00012 0.00022 0.00001 0.00033 -0.00027 85 2PY -0.00003 0.00014 0.00013 0.00018 0.00017 86 2PZ -0.00008 0.00017 0.00001 0.00059 -0.00071 87 3S 0.00087 -0.00198 0.00098 -0.00805 0.02198 88 3PX 0.00068 -0.00080 0.00065 0.00011 0.00052 89 3PY 0.00023 -0.00068 -0.00051 -0.00063 -0.00572 90 3PZ 0.00062 -0.00066 0.00076 -0.00114 0.00433 91 4XX -0.00008 0.00012 0.00006 -0.00639 0.00604 92 4YY -0.00012 0.00006 -0.00004 -0.00641 0.00569 93 4ZZ -0.00005 0.00005 -0.00005 -0.00634 0.00593 94 4XY -0.00001 0.00009 -0.00004 0.00008 0.00006 95 4XZ -0.00005 0.00008 0.00016 0.00016 -0.00012 96 4YZ 0.00000 0.00008 0.00000 -0.00011 0.00002 97 10 H 1S 0.00001 0.00013 0.00006 -0.00022 0.00016 98 2S 0.00006 0.00010 0.00033 0.00146 -0.00017 99 11 H 1S -0.00001 0.00002 -0.00001 -0.00009 0.00010 100 2S -0.00008 0.00010 -0.00027 -0.00006 -0.00002 101 12 H 1S 0.00002 0.00001 -0.00001 -0.00008 -0.00010 102 2S 0.00013 0.00000 -0.00027 -0.00006 0.00003 103 13 C 1S -0.00002 0.00000 -0.00004 -0.00011 0.00015 104 2S -0.00009 -0.00001 -0.00010 -0.00016 0.00035 105 2PX -0.00004 0.00003 -0.00009 -0.00013 0.00014 106 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 107 2PZ 0.00003 -0.00005 0.00002 0.00021 -0.00029 108 3S 0.00075 0.00004 0.00078 -0.00016 -0.00023 109 3PX 0.00010 0.00008 0.00010 0.00062 -0.00159 110 3PY -0.00028 0.00027 -0.00001 -0.00021 0.00098 111 3PZ -0.00048 0.00036 -0.00057 -0.00027 0.00039 112 4XX -0.00004 0.00003 -0.00006 -0.00007 0.00011 113 4YY -0.00002 0.00001 -0.00005 -0.00011 0.00012 114 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 0.00017 115 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 116 4XZ 0.00002 -0.00003 0.00003 -0.00001 0.00000 117 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 118 14 H 1S -0.00008 0.00008 -0.00008 -0.00003 0.00016 119 2S 0.00015 -0.00045 0.00006 -0.00040 0.00042 120 15 H 1S 0.00002 -0.00004 0.00002 0.00005 -0.00012 121 2S 0.00015 -0.00012 0.00017 0.00052 -0.00087 122 16 C 1S 0.00001 -0.00001 -0.00004 -0.00011 -0.00015 123 2S 0.00005 -0.00007 -0.00010 -0.00016 -0.00035 124 2PX 0.00005 -0.00001 -0.00009 -0.00013 -0.00014 125 2PY 0.00001 -0.00001 -0.00007 -0.00005 0.00002 126 2PZ -0.00006 -0.00001 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3S -0.00453 0.01225 0.00167 0.00072 -0.00466 147 3PX 0.00023 -0.00034 0.00058 -0.00050 0.00092 148 3PY 0.00004 -0.00037 0.00011 0.00052 0.00057 149 3PZ 0.00006 -0.00013 0.00044 -0.00018 0.00017 150 4XX 0.00277 -0.00773 -0.00017 -0.00020 0.00037 151 4YY 0.00275 -0.00783 -0.00050 -0.00007 0.00044 152 4ZZ 0.00277 -0.00773 -0.00007 -0.00015 0.00042 153 4XY -0.00001 0.00001 0.00018 -0.00006 0.00013 154 4XZ -0.00001 -0.00005 -0.00018 -0.00029 0.00034 155 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 156 20 O 1S 0.93564 0.33175 -0.00008 -0.00005 -0.00016 157 2S 0.02421 0.00866 -0.00007 -0.00002 -0.00050 158 2PX -0.00019 -0.00007 -0.00008 0.00008 0.00004 159 2PY 0.00082 0.00028 0.00000 0.00003 -0.00003 160 2PZ -0.00014 -0.00003 -0.00006 0.00006 0.00002 161 3S 0.01237 0.00420 0.00167 0.00068 0.00466 162 3PX -0.00040 -0.00004 0.00058 -0.00050 -0.00093 163 3PY 0.00031 0.00020 -0.00011 -0.00053 0.00056 164 3PZ -0.00014 -0.00004 0.00044 -0.00018 -0.00017 165 4XX -0.00775 -0.00272 -0.00017 -0.00020 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178 3PY 0.10667 179 3PZ 0.25031 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53904 187 2S 0.31147 188 23 H 1S 0.53862 189 2S 0.30640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926687 0.511350 -0.044495 0.551190 0.368703 -0.050671 2 C 0.511350 5.029744 -0.023853 -0.044498 -0.053713 0.006254 3 C -0.044495 -0.023853 5.029736 0.511317 0.006254 -0.053714 4 C 0.551190 -0.044498 0.511317 4.926771 -0.050672 0.368707 5 H 0.368703 -0.053713 0.006254 -0.050672 0.622236 -0.007451 6 H -0.050671 0.006254 -0.053714 0.368707 -0.007451 0.622236 7 C -0.034443 0.159166 -0.011954 -0.033015 0.001183 -0.000002 8 H -0.006345 -0.031335 0.001797 0.002522 0.000552 0.000003 9 C -0.032995 -0.011953 0.159201 -0.034476 -0.000001 0.001183 10 H 0.002519 0.001797 -0.031340 -0.006345 0.000003 0.000553 11 H 0.007153 0.000206 0.363142 -0.041428 -0.000136 -0.007465 12 H -0.041429 0.363143 0.000206 0.007152 -0.007465 -0.000136 13 C -0.030722 -0.035375 0.375295 -0.021557 -0.000188 0.005456 14 H 0.000943 0.001754 -0.034003 0.003920 0.000016 -0.000192 15 H 0.002115 0.002047 -0.038346 -0.006117 0.000006 -0.000043 16 C -0.021562 0.375302 -0.035369 -0.030722 0.005456 -0.000188 17 H 0.003918 -0.034010 0.001752 0.000943 -0.000192 0.000016 18 H -0.006112 -0.038346 0.002049 0.002113 -0.000043 0.000006 19 O 0.000993 -0.000631 -0.021091 0.001073 0.000002 -0.000032 20 O 0.001072 -0.021079 -0.000632 0.000993 -0.000032 0.000002 21 C -0.000148 0.000315 0.000315 -0.000148 0.000000 0.000000 22 H -0.000070 0.000908 0.000909 -0.000070 0.000000 0.000000 23 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 7 8 9 10 11 12 1 C -0.034443 -0.006345 -0.032995 0.002519 0.007153 -0.041429 2 C 0.159166 -0.031335 -0.011953 0.001797 0.000206 0.363143 3 C -0.011954 0.001797 0.159201 -0.031340 0.363142 0.000206 4 C -0.033015 0.002522 -0.034476 -0.006345 -0.041428 0.007152 5 H 0.001183 0.000552 -0.000001 0.000003 -0.000136 -0.007465 6 H -0.000002 0.000003 0.001183 0.000553 -0.007465 -0.000136 7 C 4.956484 0.382444 0.452939 -0.039914 0.001872 -0.014279 8 H 0.382444 0.551269 -0.039914 -0.001044 -0.000049 -0.001369 9 C 0.452939 -0.039914 4.956507 0.382448 -0.014298 0.001869 10 H -0.039914 -0.001044 0.382448 0.551292 -0.001374 -0.000049 11 H 0.001872 -0.000049 -0.014298 -0.001374 0.610277 -0.000004 12 H -0.014279 -0.001369 0.001869 -0.000049 -0.000004 0.610283 13 C -0.018644 0.000292 -0.009660 0.001370 -0.049997 0.005445 14 H 0.001400 -0.000069 -0.012445 0.000686 -0.000704 -0.000175 15 H 0.000377 0.000006 0.002675 -0.000098 -0.000809 -0.000125 16 C -0.009653 0.001367 -0.018635 0.000292 0.005445 -0.049999 17 H -0.012458 0.000687 0.001401 -0.000069 -0.000175 -0.000702 18 H 0.002675 -0.000098 0.000377 0.000006 -0.000125 -0.000811 19 O -0.032242 0.002415 0.209156 -0.037960 0.001403 -0.000023 20 O 0.209171 -0.037953 -0.032246 0.002415 -0.000023 0.001400 21 C -0.052124 0.005572 -0.052127 0.005572 -0.000094 -0.000094 22 H 0.005197 -0.000368 0.005197 -0.000368 0.000011 0.000011 23 H 0.003053 0.000111 0.003053 0.000111 0.000001 0.000001 13 14 15 16 17 18 1 C -0.030722 0.000943 0.002115 -0.021562 0.003918 -0.006112 2 C -0.035375 0.001754 0.002047 0.375302 -0.034010 -0.038346 3 C 0.375295 -0.034003 -0.038346 -0.035369 0.001752 0.002049 4 C -0.021557 0.003920 -0.006117 -0.030722 0.000943 0.002113 5 H -0.000188 0.000016 0.000006 0.005456 -0.000192 -0.000043 6 H 0.005456 -0.000192 -0.000043 -0.000188 0.000016 0.000006 7 C -0.018644 0.001400 0.000377 -0.009653 -0.012458 0.002675 8 H 0.000292 -0.000069 0.000006 0.001367 0.000687 -0.000098 9 C -0.009660 -0.012445 0.002675 -0.018635 0.001401 0.000377 10 H 0.001370 0.000686 -0.000098 0.000292 -0.000069 0.000006 11 H -0.049997 -0.000704 -0.000809 0.005445 -0.000175 -0.000125 12 H 0.005445 -0.000175 -0.000125 -0.049999 -0.000702 -0.000811 13 C 5.061506 0.352025 0.372525 0.339173 -0.030478 -0.032923 14 H 0.352025 0.608703 -0.040771 -0.030481 -0.014024 0.004662 15 H 0.372525 -0.040771 0.604314 -0.032921 0.004663 -0.013179 16 C 0.339173 -0.030481 -0.032921 5.061512 0.352019 0.372524 17 H -0.030478 -0.014024 0.004663 0.352019 0.608709 -0.040776 18 H -0.032923 0.004662 -0.013179 0.372524 -0.040776 0.604331 19 O -0.007164 0.016349 0.000097 0.001087 -0.000047 -0.000035 20 O 0.001089 -0.000047 -0.000035 -0.007173 0.016361 0.000097 21 C -0.000419 -0.000779 -0.000022 -0.000420 -0.000780 -0.000022 22 H 0.000554 -0.001631 0.000046 0.000556 -0.001633 0.000046 23 H 0.000098 0.000316 -0.000002 0.000098 0.000316 -0.000002 19 20 21 22 23 1 C 0.000993 0.001072 -0.000148 -0.000070 0.000013 2 C -0.000631 -0.021079 0.000315 0.000908 -0.000132 3 C -0.021091 -0.000632 0.000315 0.000909 -0.000132 4 C 0.001073 0.000993 -0.000148 -0.000070 0.000013 5 H 0.000002 -0.000032 0.000000 0.000000 0.000000 6 H -0.000032 0.000002 0.000000 0.000000 0.000000 7 C -0.032242 0.209171 -0.052124 0.005197 0.003053 8 H 0.002415 -0.037953 0.005572 -0.000368 0.000111 9 C 0.209156 -0.032246 -0.052127 0.005197 0.003053 10 H -0.037960 0.002415 0.005572 -0.000368 0.000111 11 H 0.001403 -0.000023 -0.000094 0.000011 0.000001 12 H -0.000023 0.001400 -0.000094 0.000011 0.000001 13 C -0.007164 0.001089 -0.000419 0.000554 0.000098 14 H 0.016349 -0.000047 -0.000779 -0.001631 0.000316 15 H 0.000097 -0.000035 -0.000022 0.000046 -0.000002 16 C 0.001087 -0.007173 -0.000420 0.000556 0.000098 17 H -0.000047 0.016361 -0.000780 -0.001633 0.000316 18 H -0.000035 0.000097 -0.000022 0.000046 -0.000002 19 O 8.238527 -0.040238 0.246439 -0.047737 -0.037524 20 O -0.040238 8.238489 0.246437 -0.047734 -0.037524 21 C 0.246439 0.246437 4.680539 0.357228 0.364828 22 H -0.047737 -0.047734 0.357228 0.641502 -0.062047 23 H -0.037524 -0.037524 0.364828 -0.062047 0.610376 Mulliken charges: 1 1 C -0.107665 2 C -0.157062 3 C -0.157045 4 C -0.107668 5 H 0.115481 6 H 0.115478 7 C 0.082766 8 H 0.169506 9 C 0.082743 10 H 0.169497 11 H 0.127172 12 H 0.127151 13 C -0.277700 14 H 0.144547 15 H 0.143596 16 C -0.277706 17 H 0.144559 18 H 0.143585 19 O -0.492820 20 O -0.492811 21 C 0.199929 22 H 0.149491 23 H 0.154977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007816 2 C -0.029912 3 C -0.029873 4 C 0.007810 7 C 0.252272 9 C 0.252240 13 C 0.010443 16 C 0.010438 19 O -0.492820 20 O -0.492811 21 C 0.504397 APT charges: 1 1 C -0.484332 2 C -0.592929 3 C -0.592817 4 C -0.484370 5 H 0.584577 6 H 0.584551 7 C -0.365234 8 H 0.517965 9 C -0.365177 10 H 0.518009 11 H 0.460111 12 H 0.460242 13 C -0.861245 14 H 0.334957 15 H 0.546147 16 C -0.861220 17 H 0.334923 18 H 0.546150 19 O -0.345500 20 O -0.345486 21 C -0.539853 22 H 0.319947 23 H 0.630585 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100245 2 C -0.132686 3 C -0.132706 4 C 0.100181 7 C 0.152731 9 C 0.152832 13 C 0.019859 16 C 0.019852 19 O -0.345500 20 O -0.345486 21 C 0.410678 Electronic spatial extent (au): = 1390.8077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3102 Y= 0.0001 Z= -0.2099 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8585 YY= -66.1589 ZZ= -61.7279 XY= -0.0001 XZ= 2.6006 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2767 YY= -1.5771 ZZ= 2.8538 XY= -0.0001 XZ= 2.6006 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8769 YYY= 0.0044 ZZZ= -2.9512 XYY= -5.2681 XXY= -0.0050 XXZ= 1.4963 XZZ= 3.9434 YZZ= -0.0011 YYZ= -5.0908 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5591 YYYY= -454.7140 ZZZZ= -407.1478 XXXY= -0.0090 XXXZ= 19.5267 YYYX= 0.0059 YYYZ= -0.0045 ZZZX= -0.3733 ZZZY= 0.0070 XXYY= -253.5416 XXZZ= -216.4244 YYZZ= -137.9496 XXYZ= -0.0072 YYXZ= 3.5035 ZZXY= 0.0026 N-N= 6.604992019842D+02 E-N=-2.486052533805D+03 KE= 4.958096882267D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170430 29.026841 2 O -19.170424 29.026957 3 O -10.293250 15.889667 4 O -10.241237 15.882509 5 O -10.240709 15.893946 6 O -10.188200 15.891537 7 O -10.188175 15.884950 8 O -10.180507 15.882656 9 O -10.180311 15.889291 10 O -10.166795 15.876190 11 O -10.166282 15.886106 12 O -1.088070 2.283542 13 O -0.999378 2.767629 14 O -0.835090 1.394707 15 O -0.760564 1.677536 16 O -0.734135 1.497494 17 O -0.732317 1.513685 18 O -0.641316 1.900754 19 O -0.612377 1.610815 20 O -0.599427 1.542420 21 O -0.587124 1.401528 22 O -0.527546 1.247090 23 O -0.511450 1.103870 24 O -0.493560 1.049626 25 O -0.470957 1.359546 26 O -0.443157 1.027888 27 O -0.442925 1.608475 28 O -0.434990 1.690077 29 O -0.406472 1.392591 30 O -0.399573 1.219052 31 O -0.388393 1.811896 32 O -0.385878 1.223216 33 O -0.372173 1.422826 34 O -0.355794 1.385023 35 O -0.347151 2.473927 36 O -0.324462 1.482200 37 O -0.317522 1.405746 38 O -0.313651 1.774108 39 O -0.279431 1.502791 40 O -0.202600 1.352159 41 O -0.183884 1.751978 42 V 0.000742 1.510808 43 V 0.017748 1.637665 44 V 0.080534 0.954755 45 V 0.107047 1.041315 46 V 0.113924 1.991200 47 V 0.120983 0.961798 48 V 0.125971 1.514013 49 V 0.132784 1.334364 50 V 0.144520 1.274224 51 V 0.146388 1.254150 52 V 0.164478 1.924903 53 V 0.168396 1.646652 54 V 0.175848 1.299195 55 V 0.191585 1.262814 56 V 0.192294 1.997702 57 V 0.203080 1.233070 58 V 0.228770 1.228841 59 V 0.235371 1.167256 60 V 0.242936 1.427130 61 V 0.252975 1.464766 62 V 0.309592 1.689246 63 V 0.313843 1.508018 64 V 0.327898 1.919394 65 V 0.358492 2.545067 66 V 0.437470 1.981489 67 V 0.471548 1.808773 68 V 0.475895 1.813585 69 V 0.493250 1.677339 70 V 0.513318 2.067293 71 V 0.522672 1.954823 72 V 0.542362 2.476076 73 V 0.544423 1.920765 74 V 0.552831 1.951779 75 V 0.561823 2.277029 76 V 0.574666 2.142429 77 V 0.605503 2.269594 78 V 0.618995 1.980558 79 V 0.636773 1.989842 80 V 0.646221 2.490704 81 V 0.677821 2.473496 82 V 0.688271 2.500663 83 V 0.708618 2.479228 84 V 0.722645 2.481095 85 V 0.745066 2.569324 86 V 0.771371 2.526432 87 V 0.778580 2.228720 88 V 0.801061 2.668613 89 V 0.807663 2.458852 90 V 0.816149 2.575293 91 V 0.834043 2.514477 92 V 0.850862 2.703695 93 V 0.851661 2.261005 94 V 0.856987 2.778694 95 V 0.881758 2.806349 96 V 0.882716 2.627010 97 V 0.888657 2.727398 98 V 0.893915 2.460832 99 V 0.896016 2.577738 100 V 0.914006 2.683345 101 V 0.924720 2.584097 102 V 0.941922 2.582424 103 V 0.952608 2.695529 104 V 1.007922 2.239659 105 V 1.014810 2.432019 106 V 1.026743 2.835756 107 V 1.038010 2.336793 108 V 1.097712 3.176058 109 V 1.098682 2.941687 110 V 1.129620 2.461271 111 V 1.187424 2.701431 112 V 1.188685 3.037072 113 V 1.223304 2.411588 114 V 1.236772 2.496507 115 V 1.281806 2.619819 116 V 1.292376 2.575816 117 V 1.378413 2.658464 118 V 1.379649 2.833371 119 V 1.428266 2.612395 120 V 1.444519 2.590202 121 V 1.451032 2.632993 122 V 1.482571 2.611911 123 V 1.502834 2.854373 124 V 1.518757 2.815102 125 V 1.531077 2.760496 126 V 1.622129 2.793467 127 V 1.647165 2.765091 128 V 1.665557 2.877761 129 V 1.713889 2.911240 130 V 1.736660 2.905658 131 V 1.771975 2.929464 132 V 1.775584 3.074890 133 V 1.795628 3.099261 134 V 1.855920 3.223996 135 V 1.862761 3.107582 136 V 1.899404 3.317299 137 V 1.915629 3.229745 138 V 1.931447 3.860402 139 V 1.969232 3.391559 140 V 1.987826 3.402641 141 V 1.993983 3.617231 142 V 2.005383 3.415521 143 V 2.027557 3.666173 144 V 2.032424 3.533248 145 V 2.057497 3.452197 146 V 2.104191 3.470940 147 V 2.128640 3.540911 148 V 2.158793 3.709571 149 V 2.163822 3.695916 150 V 2.218061 3.479252 151 V 2.240117 3.497996 152 V 2.258268 3.596309 153 V 2.270203 3.523025 154 V 2.304366 3.965287 155 V 2.314296 3.629765 156 V 2.320765 3.612439 157 V 2.385429 3.744549 158 V 2.409815 3.825921 159 V 2.411506 3.714480 160 V 2.445136 3.898548 161 V 2.457709 3.856423 162 V 2.484121 3.901048 163 V 2.525452 3.951487 164 V 2.547662 4.030097 165 V 2.595624 4.300134 166 V 2.629192 4.422953 167 V 2.673313 4.227643 168 V 2.691297 4.250925 169 V 2.698574 4.367750 170 V 2.704162 4.335483 171 V 2.737022 4.261364 172 V 2.756543 4.301642 173 V 2.834019 4.415782 174 V 2.849202 4.641408 175 V 2.859957 4.635448 176 V 2.945384 4.770580 177 V 3.118539 4.888198 178 V 3.142363 4.867334 179 V 4.014564 10.856323 180 V 4.145381 10.684718 181 V 4.149636 10.153415 182 V 4.251752 10.325598 183 V 4.276328 10.302854 184 V 4.373857 10.564996 185 V 4.412399 10.414777 186 V 4.468009 10.422311 187 V 4.512098 10.458765 188 V 4.677925 10.784276 189 V 4.941036 11.865242 Total kinetic energy from orbitals= 4.958096882267D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.517 0.000 175.136 1.187 0.008 128.424 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 -0.018765827 0.018697703 0.000425842 2 6 0.019815080 0.001104198 -0.007026822 3 6 0.019839661 -0.001092413 -0.007044124 4 6 -0.018782452 -0.018694691 0.000407693 5 1 0.000351962 -0.000820155 -0.002242010 6 1 0.000351640 0.000821032 -0.002242889 7 6 0.001346802 -0.021289545 0.022369221 8 1 0.003595764 0.005363776 -0.009568847 9 6 0.001330507 0.021251295 0.022397154 10 1 0.003582700 -0.005352991 -0.009572510 11 1 -0.004485451 0.000270810 0.000214367 12 1 -0.004466670 -0.000260041 0.000200288 13 6 0.000893866 0.008979140 0.012547458 14 1 -0.008481724 -0.000238601 -0.003089293 15 1 0.004650374 -0.001710573 -0.004546946 16 6 0.000894408 -0.008987937 0.012542997 17 1 -0.008484260 0.000242261 -0.003087599 18 1 0.004647274 0.001712920 -0.004544528 19 8 0.007546362 -0.017449025 -0.001531742 20 8 0.007539876 0.017448767 -0.001526319 21 6 -0.021048312 0.000007016 -0.021551249 22 1 0.007453019 -0.000000413 -0.001845600 23 1 0.000675399 -0.000002533 0.008315457 ------------------------------------------------------------------- Cartesian Forces: Max 0.022397154 RMS 0.010083404 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015343452 RMS 0.003646456 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 0.02367 0.02511 Eigenvalues --- 0.02913 0.03109 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04292 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05787 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15494 0.16233 Eigenvalues --- 0.16925 0.18887 0.23095 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28274 0.29851 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33974 0.35165 Eigenvalues --- 0.35185 0.36042 0.36146 0.38805 0.38928 Eigenvalues --- 0.40716 0.40998 0.43347 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.55207 -0.55206 0.18643 -0.18641 -0.13881 D67 R13 D56 D54 D34 1 0.13881 0.13838 0.11765 -0.11765 -0.11478 RFO step: Lambda0=4.443665041D-03 Lambda=-1.42284590D-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)= 0.03190732 RMS(Int)= 0.00050417 Iteration 2 RMS(Cart)= 0.00052621 RMS(Int)= 0.00021445 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62798 0.01534 0.00000 -0.00358 -0.00383 2.62415 R2 2.65758 -0.01366 0.00000 -0.00168 -0.00220 2.65539 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 4.05250 0.00078 0.00000 0.17515 0.17532 4.22781 R5 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R6 2.84862 0.00305 0.00000 0.00834 0.00847 2.85708 R7 2.62797 0.01534 0.00000 -0.00357 -0.00382 2.62416 R8 4.05202 0.00078 0.00000 0.17512 0.17529 4.22732 R9 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R10 2.84862 0.00305 0.00000 0.00835 0.00847 2.85709 R11 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R12 2.02846 0.00229 0.00000 0.00379 0.00379 2.03225 R13 2.64719 0.00409 0.00000 -0.01752 -0.01697 2.63022 R14 2.66903 -0.00857 0.00000 -0.02612 -0.02632 2.64271 R15 2.02846 0.00230 0.00000 0.00380 0.00380 2.03226 R16 2.66902 -0.00856 0.00000 -0.02609 -0.02629 2.64273 R17 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07892 R18 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R19 2.91201 0.00339 0.00000 0.02076 0.02069 2.93269 R20 4.29190 0.00203 0.00000 0.05761 0.05768 4.34958 R21 2.09494 -0.00749 0.00000 -0.01617 -0.01602 2.07892 R22 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R23 4.29206 0.00202 0.00000 0.05759 0.05765 4.34971 R24 2.74457 -0.01321 0.00000 -0.03745 -0.03750 2.70706 R25 2.74457 -0.01321 0.00000 -0.03745 -0.03750 2.70708 R26 2.07410 -0.00233 0.00000 -0.00115 -0.00142 2.07268 R27 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 A1 2.05849 -0.00022 0.00000 0.00589 0.00566 2.06415 A2 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A3 2.09698 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A4 1.66900 0.00669 0.00000 0.03127 0.03104 1.70004 A5 2.10637 -0.00134 0.00000 -0.01238 -0.01279 2.09358 A6 2.09763 -0.00051 0.00000 0.00065 0.00116 2.09878 A7 1.71100 0.00004 0.00000 0.00498 0.00549 1.71649 A8 1.69707 -0.00309 0.00000 -0.03397 -0.03404 1.66303 A9 2.00368 0.00024 0.00000 0.01006 0.01001 2.01368 A10 1.66909 0.00668 0.00000 0.03126 0.03104 1.70013 A11 2.10641 -0.00134 0.00000 -0.01238 -0.01280 2.09361 A12 2.09759 -0.00051 0.00000 0.00065 0.00115 2.09873 A13 1.71055 0.00005 0.00000 0.00511 0.00561 1.71617 A14 1.69730 -0.00309 0.00000 -0.03400 -0.03406 1.66324 A15 2.00372 0.00024 0.00000 0.01003 0.00998 2.01371 A16 2.05846 -0.00022 0.00000 0.00588 0.00565 2.06411 A17 2.09700 -0.00005 0.00000 -0.00222 -0.00237 2.09463 A18 2.11455 -0.00009 0.00000 -0.00848 -0.00856 2.10599 A19 1.53286 0.00304 0.00000 0.00497 0.00430 1.53716 A20 1.88095 -0.00064 0.00000 -0.00873 -0.00867 1.87228 A21 1.79123 0.00539 0.00000 0.01993 0.01977 1.81100 A22 2.30118 -0.00511 0.00000 -0.03758 -0.03737 2.26382 A23 1.94094 0.00391 0.00000 0.03389 0.03379 1.97473 A24 1.90598 -0.00242 0.00000 -0.00154 -0.00169 1.90429 A25 1.88086 -0.00062 0.00000 -0.00865 -0.00860 1.87227 A26 1.53317 0.00302 0.00000 0.00489 0.00423 1.53740 A27 1.79119 0.00538 0.00000 0.01994 0.01978 1.81098 A28 2.30111 -0.00511 0.00000 -0.03757 -0.03736 2.26375 A29 1.90599 -0.00243 0.00000 -0.00156 -0.00171 1.90428 A30 1.94089 0.00391 0.00000 0.03389 0.03380 1.97469 A31 1.91821 -0.00015 0.00000 0.00340 0.00378 1.92200 A32 1.88374 0.00038 0.00000 -0.00509 -0.00513 1.87860 A33 1.96885 -0.00115 0.00000 -0.00093 -0.00130 1.96756 A34 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84413 A35 1.93016 0.00093 0.00000 0.00724 0.00705 1.93721 A36 1.91229 0.00039 0.00000 -0.00332 -0.00304 1.90925 A37 2.14656 -0.00067 0.00000 0.00472 0.00486 2.15142 A38 1.96885 -0.00116 0.00000 -0.00094 -0.00130 1.96755 A39 1.91819 -0.00015 0.00000 0.00340 0.00378 1.92198 A40 1.88377 0.00038 0.00000 -0.00509 -0.00513 1.87864 A41 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A42 1.91229 0.00039 0.00000 -0.00332 -0.00303 1.90925 A43 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A44 2.14656 -0.00067 0.00000 0.00472 0.00486 2.15142 A45 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A46 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A47 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A48 1.89787 -0.00031 0.00000 0.00781 0.00757 1.90545 A49 1.88855 0.00115 0.00000 0.01767 0.01731 1.90587 A50 1.89787 -0.00030 0.00000 0.00782 0.00758 1.90545 A51 1.88855 0.00114 0.00000 0.01767 0.01731 1.90586 A52 2.02283 -0.00536 0.00000 -0.05672 -0.05652 1.96631 A53 1.07244 -0.00008 0.00000 -0.00571 -0.00590 1.06654 A54 1.81221 -0.00011 0.00000 -0.00101 -0.00103 1.81118 A55 1.81205 -0.00011 0.00000 -0.00101 -0.00102 1.81103 D1 -1.15983 0.00333 0.00000 0.01114 0.01144 -1.14839 D2 -2.95424 -0.00061 0.00000 -0.01158 -0.01129 -2.96553 D3 0.61610 0.00369 0.00000 -0.00952 -0.00934 0.60677 D4 1.80829 0.00098 0.00000 -0.02040 -0.02025 1.78804 D5 0.01389 -0.00297 0.00000 -0.04312 -0.04299 -0.02910 D6 -2.69895 0.00134 0.00000 -0.04105 -0.04103 -2.73999 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.96990 -0.00233 0.00000 -0.03186 -0.03213 2.93777 D9 -2.96995 0.00233 0.00000 0.03187 0.03214 -2.93781 D10 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D11 -1.31401 0.00196 0.00000 0.02336 0.02343 -1.29059 D12 1.01679 -0.00249 0.00000 -0.01740 -0.01715 0.99964 D13 3.02745 -0.00299 0.00000 -0.01345 -0.01350 3.01394 D14 0.81750 0.00211 0.00000 0.01878 0.01890 0.83640 D15 -3.13488 -0.00234 0.00000 -0.02199 -0.02168 3.12663 D16 -1.12423 -0.00284 0.00000 -0.01804 -0.01803 -1.14226 D17 2.84943 0.00168 0.00000 0.02271 0.02292 2.87235 D18 -1.10295 -0.00276 0.00000 -0.01805 -0.01766 -1.12061 D19 0.90770 -0.00326 0.00000 -0.01410 -0.01401 0.89369 D20 -0.58679 -0.00322 0.00000 0.01127 0.01109 -0.57571 D21 -2.74956 -0.00349 0.00000 -0.00003 -0.00004 -2.74960 D22 1.52842 -0.00320 0.00000 0.00301 0.00297 1.53140 D23 1.17331 0.00265 0.00000 0.02743 0.02700 1.20031 D24 -0.98945 0.00239 0.00000 0.01613 0.01588 -0.97357 D25 -2.99466 0.00267 0.00000 0.01917 0.01889 -2.97577 D26 2.95962 0.00120 0.00000 0.01835 0.01820 2.97781 D27 0.79685 0.00093 0.00000 0.00705 0.00708 0.80392 D28 -1.20835 0.00122 0.00000 0.01009 0.01009 -1.19827 D29 1.16006 -0.00334 0.00000 -0.01118 -0.01149 1.14857 D30 -1.80804 -0.00098 0.00000 0.02036 0.02022 -1.78782 D31 2.95400 0.00062 0.00000 0.01169 0.01140 2.96540 D32 -0.01409 0.00298 0.00000 0.04323 0.04310 0.02901 D33 -0.61620 -0.00369 0.00000 0.00951 0.00933 -0.60687 D34 2.69889 -0.00134 0.00000 0.04105 0.04103 2.73993 D35 -1.01697 0.00249 0.00000 0.01742 0.01717 -0.99981 D36 1.31386 -0.00196 0.00000 -0.02336 -0.02342 1.29044 D37 -3.02758 0.00299 0.00000 0.01345 0.01351 -3.01408 D38 3.13473 0.00234 0.00000 0.02200 0.02169 -3.12677 D39 -0.81763 -0.00211 0.00000 -0.01877 -0.01890 -0.83653 D40 1.12412 0.00284 0.00000 0.01803 0.01803 1.14214 D41 1.10279 0.00276 0.00000 0.01805 0.01766 1.12045 D42 -2.84956 -0.00168 0.00000 -0.02272 -0.02293 -2.87249 D43 -0.90782 0.00326 0.00000 0.01409 0.01400 -0.89382 D44 2.74990 0.00349 0.00000 0.00002 0.00003 2.74993 D45 -1.52808 0.00320 0.00000 -0.00302 -0.00298 -1.53106 D46 0.58712 0.00322 0.00000 -0.01128 -0.01109 0.57602 D47 0.98956 -0.00238 0.00000 -0.01612 -0.01586 0.97369 D48 2.99477 -0.00267 0.00000 -0.01915 -0.01887 2.97589 D49 -1.17322 -0.00265 0.00000 -0.02741 -0.02699 -1.20021 D50 -0.79637 -0.00094 0.00000 -0.00716 -0.00719 -0.80356 D51 1.20884 -0.00123 0.00000 -0.01020 -0.01020 1.19864 D52 -2.95915 -0.00121 0.00000 -0.01846 -0.01831 -2.97746 D53 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D54 -1.80679 -0.00098 0.00000 0.02201 0.02170 -1.78509 D55 1.93347 0.00479 0.00000 0.01811 0.01786 1.95133 D56 1.80664 0.00098 0.00000 -0.02200 -0.02168 1.78495 D57 -0.00023 0.00000 0.00000 0.00002 0.00002 -0.00021 D58 -2.54315 0.00577 0.00000 -0.00387 -0.00381 -2.54697 D59 -1.93340 -0.00478 0.00000 -0.01809 -0.01784 -1.95124 D60 2.54292 -0.00576 0.00000 0.00393 0.00387 2.54678 D61 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D62 -1.95629 -0.00008 0.00000 0.01350 0.01347 -1.94282 D63 2.71082 -0.00651 0.00000 -0.00810 -0.00835 2.70247 D64 0.03615 0.00082 0.00000 0.01261 0.01252 0.04867 D65 1.95618 0.00009 0.00000 -0.01346 -0.01343 1.94275 D66 -0.03614 -0.00082 0.00000 -0.01265 -0.01257 -0.04871 D67 -2.71062 0.00651 0.00000 0.00806 0.00831 -2.70231 D68 -1.72149 0.00041 0.00000 -0.02542 -0.02544 -1.74693 D69 2.53257 0.00023 0.00000 -0.02020 -0.02029 2.51228 D70 0.46365 -0.00052 0.00000 -0.01906 -0.01931 0.44433 D71 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00019 D72 2.15596 -0.00034 0.00000 0.00921 0.00937 2.16532 D73 -2.09913 0.00001 0.00000 0.00938 0.00943 -2.08970 D74 -2.15638 0.00034 0.00000 -0.00921 -0.00936 -2.16574 D75 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D76 2.02787 0.00035 0.00000 0.00017 0.00007 2.02794 D77 2.09869 -0.00001 0.00000 -0.00937 -0.00942 2.08927 D78 -2.02834 -0.00035 0.00000 -0.00016 -0.00006 -2.02840 D79 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 D80 -0.50852 0.00079 0.00000 0.02371 0.02385 -0.48467 D81 1.20895 0.00071 0.00000 0.02211 0.02221 1.23116 D82 1.72187 -0.00041 0.00000 0.02540 0.02542 1.74728 D83 -0.46326 0.00052 0.00000 0.01905 0.01930 -0.44395 D84 -2.53218 -0.00023 0.00000 0.02018 0.02027 -2.51191 D85 0.50835 -0.00079 0.00000 -0.02371 -0.02384 0.48450 D86 -1.20939 -0.00071 0.00000 -0.02210 -0.02220 -1.23159 D87 0.05718 0.00152 0.00000 0.02045 0.02048 0.07766 D88 -1.98684 -0.00038 0.00000 0.00156 0.00165 -1.98519 D89 2.08562 0.00575 0.00000 0.05529 0.05561 2.14123 D90 -0.05718 -0.00152 0.00000 -0.02043 -0.02046 -0.07765 D91 1.98684 0.00038 0.00000 -0.00154 -0.00163 1.98520 D92 -2.08563 -0.00575 0.00000 -0.05527 -0.05559 -2.14122 D93 0.45646 0.00257 0.00000 0.01371 0.01386 0.47031 D94 1.56457 0.00246 0.00000 0.00745 0.00740 1.57197 D95 -1.56441 -0.00246 0.00000 -0.00748 -0.00743 -1.57183 D96 -0.45630 -0.00258 0.00000 -0.01373 -0.01388 -0.47017 D97 2.58762 0.00006 0.00000 0.00312 0.00322 2.59084 D98 -2.58745 -0.00006 0.00000 -0.00314 -0.00324 -2.59069 Item Value Threshold Converged? Maximum Force 0.015343 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121875 0.001800 NO RMS Displacement 0.031910 0.001200 NO Predicted change in Energy=-4.916278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072591 -0.702175 -0.678086 2 6 0 -1.135334 -1.360187 0.107341 3 6 0 -1.134867 1.360210 0.108124 4 6 0 -2.072362 0.702995 -0.677689 5 1 0 -2.656922 -1.245703 -1.416493 6 1 0 -2.656479 1.247141 -1.415807 7 6 0 0.689387 -0.695664 -1.003582 8 1 0 0.418994 -1.382470 -1.785706 9 6 0 0.689479 0.696189 -1.003183 10 1 0 0.419328 1.383428 -1.785012 11 1 0 -0.998522 2.435996 0.006738 12 1 0 -0.999484 -2.435986 0.005385 13 6 0 -0.709904 0.775505 1.436053 14 1 0 0.275773 1.169472 1.724991 15 1 0 -1.412911 1.141352 2.202393 16 6 0 -0.710022 -0.776408 1.435559 17 1 0 0.275658 -1.170719 1.724025 18 1 0 -1.412907 -1.142638 2.201829 19 8 0 1.746818 1.153661 -0.210415 20 8 0 1.746632 -1.153745 -0.211060 21 6 0 2.384101 -0.000245 0.350363 22 1 0 2.236925 -0.000532 1.437260 23 1 0 3.445317 -0.000258 0.067011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388642 0.000000 3 C 2.398100 2.720397 0.000000 4 C 1.405170 2.398127 1.388643 0.000000 5 H 1.087249 2.156480 3.381108 2.164478 0.000000 6 H 2.164484 3.381128 2.156491 1.087247 2.492844 7 C 2.781099 2.237263 2.964863 3.112829 3.416257 8 H 2.810271 2.449501 3.677414 3.432742 3.101013 9 C 3.112899 2.965111 2.236999 2.780963 3.891037 10 H 3.432883 3.677689 2.449495 2.810279 4.063428 11 H 3.386846 3.799979 1.089121 2.150550 4.281446 12 H 2.150532 1.089125 3.799998 3.386865 2.487088 13 C 2.917197 2.551009 1.511909 2.515841 4.001647 14 H 3.846122 3.317709 2.154193 3.391786 4.929776 15 H 3.482948 3.274751 2.123951 2.986956 4.510202 16 C 2.515869 1.511903 2.551022 2.917263 3.484947 17 H 3.391746 2.154173 3.317577 3.846067 4.297499 18 H 2.987155 2.123971 3.274928 3.483226 3.827590 19 O 4.272087 3.837603 2.906585 3.873961 5.157954 20 O 3.874080 2.906841 3.837302 4.271995 4.566488 21 C 4.627366 3.780863 3.780563 4.627256 5.484966 22 H 4.851693 3.871625 3.871331 4.851589 5.800353 23 H 5.612056 4.778430 4.778143 5.611945 6.402283 6 7 8 9 10 6 H 0.000000 7 C 3.890917 0.000000 8 H 4.063276 1.075421 0.000000 9 C 3.416027 1.391853 2.237483 0.000000 10 H 3.100883 2.237451 2.765898 1.075423 0.000000 11 H 2.487134 3.698253 4.450043 2.626064 2.515664 12 H 4.281453 2.626598 2.515945 3.698692 4.450446 13 C 3.484925 3.173984 4.038688 2.813260 3.466986 14 H 4.297528 3.330905 4.342570 2.799658 3.519447 15 H 3.827405 4.251183 5.062656 3.859265 4.394894 16 C 4.001717 2.813233 3.466776 3.174053 4.038862 17 H 4.929708 2.799409 3.519033 3.330804 4.342539 18 H 4.510522 3.859285 4.394748 4.251283 5.062903 19 O 4.566260 2.273165 3.267510 1.398473 2.072288 20 O 5.157815 1.398463 2.072305 2.273167 3.267462 21 C 5.484777 2.277901 3.214806 2.277905 3.214764 22 H 5.800180 2.972507 3.949953 2.972502 3.949941 23 H 6.402083 3.037254 3.808109 3.037268 3.808042 11 12 13 14 15 11 H 0.000000 12 H 4.871981 0.000000 13 C 2.209858 3.527654 0.000000 14 H 2.486021 4.193168 1.100115 0.000000 15 H 2.582386 4.218425 1.102425 1.755094 0.000000 16 C 3.527648 2.209838 1.551913 2.200458 2.181718 17 H 4.192971 2.486083 2.200466 2.340192 2.902719 18 H 4.218620 2.582253 2.181719 2.902562 2.283990 19 O 3.037832 4.524854 2.981499 2.431053 3.975635 20 O 4.524328 3.038445 3.531226 3.362894 4.590745 21 C 4.182761 4.183359 3.369478 2.775409 4.376136 22 H 4.295483 4.296050 3.047300 2.301699 3.900081 23 H 5.068202 5.068809 4.443191 3.763400 5.428214 16 17 18 19 20 16 C 0.000000 17 H 1.100118 0.000000 18 H 1.102424 1.755088 0.000000 19 O 3.531354 3.362903 4.590835 0.000000 20 O 2.981424 2.430763 3.975530 2.307406 0.000000 21 C 3.369523 2.775336 4.376101 1.432516 1.432523 22 H 3.047374 2.301770 3.900032 2.070555 2.070566 23 H 4.443217 3.763299 5.428151 2.072051 2.072048 21 22 23 21 C 0.000000 22 H 1.096816 0.000000 23 H 1.098393 1.826963 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068079 -0.702245 -0.708431 2 6 0 -1.142211 -1.360201 0.090435 3 6 0 -1.141807 1.360196 0.091097 4 6 0 -2.067882 0.702926 -0.708098 5 1 0 -2.641711 -1.245818 -1.455146 6 1 0 -2.641326 1.247026 -1.454572 7 6 0 0.698297 -0.695694 -0.994142 8 1 0 0.439203 -1.382542 -1.780043 9 6 0 0.698357 0.696159 -0.993806 10 1 0 0.439474 1.383355 -1.779475 11 1 0 -1.004037 2.435979 -0.008367 12 1 0 -1.004888 -2.436002 -0.009505 13 6 0 -0.735990 0.775561 1.425032 14 1 0 0.245419 1.169562 1.728109 15 1 0 -1.449961 1.141431 2.181157 16 6 0 -0.736072 -0.776352 1.424610 17 1 0 0.245362 -1.170630 1.727251 18 1 0 -1.449905 -1.142560 2.180700 19 8 0 1.744167 1.153689 -0.185924 20 8 0 1.744035 -1.153717 -0.186463 21 6 0 2.373336 -0.000179 0.384022 22 1 0 2.210532 -0.000417 1.468688 23 1 0 3.438520 -0.000184 0.115974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063342 1.0592610 0.9900079 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 656.3061828058 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000024 0.006233 -0.000008 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) = -500.486811801 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -0.008265603 0.006059125 0.001193789 2 6 0.008655258 0.000591104 -0.003671389 3 6 0.008668614 -0.000585419 -0.003682281 4 6 -0.008270969 -0.006058198 0.001188627 5 1 0.000581396 -0.000239953 -0.001146185 6 1 0.000581358 0.000240152 -0.001146635 7 6 -0.000817525 -0.009583766 0.009125678 8 1 0.001637462 0.002792686 -0.004258799 9 6 -0.000822426 0.009567276 0.009139610 10 1 0.001630925 -0.002788441 -0.004259596 11 1 -0.002400887 0.000231812 0.000489514 12 1 -0.002389631 -0.000227261 0.000481303 13 6 -0.000206010 0.002877642 0.004863576 14 1 -0.003326174 0.000540883 -0.001800938 15 1 0.001509609 -0.000581955 -0.001409586 16 6 -0.000206141 -0.002880935 0.004862271 17 1 -0.003327264 -0.000538705 -0.001799908 18 1 0.001508057 0.000583246 -0.001409005 19 8 0.004068104 -0.005752364 -0.001401592 20 8 0.004065787 0.005752701 -0.001398486 21 6 -0.007258007 0.000002913 -0.007841047 22 1 0.003958890 -0.000001591 0.000137781 23 1 0.000425179 -0.000000952 0.003743296 ------------------------------------------------------------------- Cartesian Forces: Max 0.009583766 RMS 0.004108264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005766573 RMS 0.001410616 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 --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02909 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15492 0.16237 Eigenvalues --- 0.16922 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26075 0.27577 0.28270 0.29837 0.30386 Eigenvalues --- 0.31002 0.32081 0.33288 0.33984 0.35165 Eigenvalues --- 0.35185 0.36042 0.36146 0.38805 0.38927 Eigenvalues --- 0.40713 0.40997 0.43290 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.55581 -0.55578 0.18265 -0.18262 -0.14310 D67 R13 D54 D56 D34 1 0.14310 0.13454 -0.11438 0.11438 -0.11015 RFO step: Lambda0=7.701689978D-04 Lambda=-3.69491559D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754858 RMS(Int)= 0.00035409 Iteration 2 RMS(Cart)= 0.00034805 RMS(Int)= 0.00016686 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62415 0.00576 0.00000 -0.00476 -0.00489 2.61927 R2 2.65539 -0.00455 0.00000 0.00383 0.00356 2.65894 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 4.22781 0.00083 0.00000 0.12848 0.12862 4.35643 R5 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R6 2.85708 0.00125 0.00000 0.00510 0.00514 2.86222 R7 2.62416 0.00577 0.00000 -0.00475 -0.00488 2.61928 R8 4.22732 0.00083 0.00000 0.12852 0.12865 4.35597 R9 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R10 2.85709 0.00125 0.00000 0.00510 0.00514 2.86224 R11 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R12 2.03225 0.00090 0.00000 0.00291 0.00291 2.03517 R13 2.63022 0.00242 0.00000 -0.00818 -0.00776 2.62246 R14 2.64271 -0.00220 0.00000 -0.01147 -0.01147 2.63124 R15 2.03226 0.00091 0.00000 0.00292 0.00292 2.03517 R16 2.64273 -0.00220 0.00000 -0.01147 -0.01147 2.63126 R17 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R18 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R19 2.93269 0.00133 0.00000 0.01206 0.01198 2.94468 R20 4.34958 0.00153 0.00000 0.07388 0.07388 4.42346 R21 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07046 R22 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R23 4.34971 0.00153 0.00000 0.07382 0.07382 4.42354 R24 2.70706 -0.00402 0.00000 -0.01497 -0.01508 2.69198 R25 2.70708 -0.00402 0.00000 -0.01497 -0.01508 2.69199 R26 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R27 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 A1 2.06415 -0.00015 0.00000 0.00346 0.00334 2.06749 A2 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A3 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A4 1.70004 0.00292 0.00000 0.02261 0.02248 1.72252 A5 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A6 2.09878 -0.00030 0.00000 0.00096 0.00120 2.09998 A7 1.71649 0.00018 0.00000 0.01632 0.01655 1.73303 A8 1.66303 -0.00130 0.00000 -0.02536 -0.02532 1.63771 A9 2.01368 0.00020 0.00000 0.00483 0.00493 2.01861 A10 1.70013 0.00292 0.00000 0.02260 0.02247 1.72260 A11 2.09361 -0.00069 0.00000 -0.01172 -0.01215 2.08146 A12 2.09873 -0.00030 0.00000 0.00096 0.00119 2.09993 A13 1.71617 0.00019 0.00000 0.01650 0.01672 1.73289 A14 1.66324 -0.00130 0.00000 -0.02541 -0.02537 1.63787 A15 2.01371 0.00020 0.00000 0.00480 0.00491 2.01862 A16 2.06411 -0.00015 0.00000 0.00347 0.00335 2.06746 A17 2.09463 0.00001 0.00000 -0.00354 -0.00382 2.09081 A18 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A19 1.53716 0.00144 0.00000 0.00833 0.00784 1.54500 A20 1.87228 -0.00034 0.00000 -0.00656 -0.00655 1.86573 A21 1.81100 0.00234 0.00000 0.03136 0.03129 1.84229 A22 2.26382 -0.00235 0.00000 -0.03653 -0.03635 2.22746 A23 1.97473 0.00161 0.00000 0.02150 0.02102 1.99575 A24 1.90429 -0.00096 0.00000 -0.00063 -0.00087 1.90342 A25 1.87227 -0.00033 0.00000 -0.00651 -0.00649 1.86577 A26 1.53740 0.00144 0.00000 0.00823 0.00774 1.54513 A27 1.81098 0.00234 0.00000 0.03138 0.03130 1.84228 A28 2.26375 -0.00235 0.00000 -0.03652 -0.03634 2.22741 A29 1.90428 -0.00096 0.00000 -0.00064 -0.00088 1.90340 A30 1.97469 0.00161 0.00000 0.02151 0.02103 1.99572 A31 1.92200 -0.00001 0.00000 -0.00741 -0.00716 1.91484 A32 1.87860 0.00009 0.00000 -0.00033 -0.00036 1.87824 A33 1.96756 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A34 1.84413 -0.00013 0.00000 -0.00039 -0.00046 1.84367 A35 1.93721 0.00030 0.00000 0.01025 0.01011 1.94732 A36 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A37 2.15142 0.00000 0.00000 0.00513 0.00495 2.15637 A38 1.96755 -0.00039 0.00000 -0.00012 -0.00031 1.96724 A39 1.92198 -0.00001 0.00000 -0.00741 -0.00716 1.91482 A40 1.87864 0.00009 0.00000 -0.00033 -0.00037 1.87827 A41 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A42 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A43 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A44 2.15142 0.00000 0.00000 0.00514 0.00496 2.15638 A45 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 A46 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86684 A47 1.87259 0.00166 0.00000 0.00328 0.00295 1.87553 A48 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A49 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A50 1.90545 -0.00011 0.00000 0.01089 0.01094 1.91639 A51 1.90586 0.00048 0.00000 0.01020 0.01012 1.91597 A52 1.96631 -0.00221 0.00000 -0.04334 -0.04331 1.92300 A53 1.06654 -0.00019 0.00000 -0.00782 -0.00790 1.05864 A54 1.81118 -0.00015 0.00000 -0.00281 -0.00280 1.80838 A55 1.81103 -0.00015 0.00000 -0.00277 -0.00276 1.80826 D1 -1.14839 0.00144 0.00000 0.00811 0.00823 -1.14016 D2 -2.96553 -0.00042 0.00000 -0.02218 -0.02189 -2.98742 D3 0.60677 0.00163 0.00000 -0.00769 -0.00757 0.59920 D4 1.78804 0.00026 0.00000 -0.02887 -0.02885 1.75919 D5 -0.02910 -0.00160 0.00000 -0.05915 -0.05897 -0.08807 D6 -2.73999 0.00045 0.00000 -0.04466 -0.04465 -2.78463 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D8 2.93777 -0.00118 0.00000 -0.03710 -0.03726 2.90051 D9 -2.93781 0.00118 0.00000 0.03712 0.03728 -2.90053 D10 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D11 -1.29059 0.00100 0.00000 0.02571 0.02576 -1.26482 D12 0.99964 -0.00104 0.00000 -0.01174 -0.01159 0.98805 D13 3.01394 -0.00119 0.00000 -0.00075 -0.00083 3.01311 D14 0.83640 0.00107 0.00000 0.02327 0.02351 0.85991 D15 3.12663 -0.00097 0.00000 -0.01418 -0.01384 3.11278 D16 -1.14226 -0.00112 0.00000 -0.00319 -0.00308 -1.14534 D17 2.87235 0.00103 0.00000 0.02578 0.02592 2.89827 D18 -1.12061 -0.00101 0.00000 -0.01167 -0.01143 -1.13204 D19 0.89369 -0.00115 0.00000 -0.00068 -0.00067 0.89302 D20 -0.57571 -0.00147 0.00000 0.00841 0.00829 -0.56742 D21 -2.74960 -0.00157 0.00000 0.00071 0.00073 -2.74886 D22 1.53140 -0.00147 0.00000 0.00520 0.00515 1.53655 D23 1.20031 0.00110 0.00000 0.01964 0.01942 1.21974 D24 -0.97357 0.00100 0.00000 0.01195 0.01187 -0.96171 D25 -2.97577 0.00111 0.00000 0.01643 0.01629 -2.95948 D26 2.97781 0.00069 0.00000 0.02613 0.02612 3.00393 D27 0.80392 0.00059 0.00000 0.01844 0.01856 0.82249 D28 -1.19827 0.00070 0.00000 0.02293 0.02299 -1.17528 D29 1.14857 -0.00144 0.00000 -0.00817 -0.00829 1.14029 D30 -1.78782 -0.00026 0.00000 0.02881 0.02880 -1.75901 D31 2.96540 0.00042 0.00000 0.02232 0.02203 2.98743 D32 0.02901 0.00160 0.00000 0.05930 0.05912 0.08813 D33 -0.60687 -0.00163 0.00000 0.00768 0.00756 -0.59931 D34 2.73993 -0.00045 0.00000 0.04467 0.04465 2.78458 D35 -0.99981 0.00104 0.00000 0.01178 0.01164 -0.98816 D36 1.29044 -0.00100 0.00000 -0.02568 -0.02573 1.26471 D37 -3.01408 0.00118 0.00000 0.00078 0.00086 -3.01322 D38 -3.12677 0.00097 0.00000 0.01422 0.01388 -3.11289 D39 -0.83653 -0.00107 0.00000 -0.02325 -0.02349 -0.86001 D40 1.14214 0.00112 0.00000 0.00321 0.00310 1.14524 D41 1.12045 0.00101 0.00000 0.01171 0.01147 1.13192 D42 -2.87249 -0.00103 0.00000 -0.02576 -0.02590 -2.89839 D43 -0.89382 0.00115 0.00000 0.00070 0.00069 -0.89313 D44 2.74993 0.00157 0.00000 -0.00076 -0.00078 2.74915 D45 -1.53106 0.00147 0.00000 -0.00525 -0.00520 -1.53626 D46 0.57602 0.00147 0.00000 -0.00845 -0.00833 0.56769 D47 0.97369 -0.00100 0.00000 -0.01196 -0.01188 0.96181 D48 2.97589 -0.00111 0.00000 -0.01645 -0.01630 2.95959 D49 -1.20021 -0.00110 0.00000 -0.01965 -0.01943 -1.21964 D50 -0.80356 -0.00059 0.00000 -0.01862 -0.01875 -0.82231 D51 1.19864 -0.00070 0.00000 -0.02311 -0.02318 1.17547 D52 -2.97746 -0.00070 0.00000 -0.02632 -0.02630 -3.00377 D53 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D54 -1.78509 -0.00053 0.00000 0.01271 0.01267 -1.77242 D55 1.95133 0.00209 0.00000 0.03282 0.03264 1.98397 D56 1.78495 0.00053 0.00000 -0.01267 -0.01263 1.77233 D57 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00014 D58 -2.54697 0.00262 0.00000 0.02017 0.02003 -2.52694 D59 -1.95124 -0.00209 0.00000 -0.03282 -0.03264 -1.98388 D60 2.54678 -0.00262 0.00000 -0.02009 -0.01995 2.52683 D61 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D62 -1.94282 0.00021 0.00000 0.01923 0.01915 -1.92367 D63 2.70247 -0.00289 0.00000 -0.00997 -0.01048 2.69199 D64 0.04867 0.00057 0.00000 0.02682 0.02684 0.07550 D65 1.94275 -0.00021 0.00000 -0.01919 -0.01912 1.92363 D66 -0.04871 -0.00057 0.00000 -0.02685 -0.02687 -0.07557 D67 -2.70231 0.00289 0.00000 0.00990 0.01042 -2.69189 D68 -1.74693 -0.00017 0.00000 -0.02742 -0.02745 -1.77438 D69 2.51228 -0.00020 0.00000 -0.02319 -0.02330 2.48899 D70 0.44433 -0.00046 0.00000 -0.02558 -0.02581 0.41853 D71 -0.00019 0.00000 0.00000 0.00003 0.00003 -0.00016 D72 2.16532 -0.00007 0.00000 -0.00197 -0.00188 2.16344 D73 -2.08970 0.00004 0.00000 0.00212 0.00216 -2.08753 D74 -2.16574 0.00007 0.00000 0.00203 0.00194 -2.16380 D75 -0.00022 0.00000 0.00000 0.00003 0.00003 -0.00019 D76 2.02794 0.00011 0.00000 0.00412 0.00407 2.03202 D77 2.08927 -0.00004 0.00000 -0.00205 -0.00210 2.08717 D78 -2.02840 -0.00011 0.00000 -0.00405 -0.00401 -2.03240 D79 -0.00023 0.00000 0.00000 0.00004 0.00004 -0.00020 D80 -0.48467 0.00060 0.00000 0.03157 0.03155 -0.45312 D81 1.23116 0.00048 0.00000 0.02853 0.02853 1.25968 D82 1.74728 0.00017 0.00000 0.02735 0.02739 1.77467 D83 -0.44395 0.00046 0.00000 0.02551 0.02574 -0.41821 D84 -2.51191 0.00020 0.00000 0.02312 0.02323 -2.48868 D85 0.48450 -0.00060 0.00000 -0.03154 -0.03152 0.45298 D86 -1.23159 -0.00048 0.00000 -0.02843 -0.02843 -1.26002 D87 0.07766 0.00102 0.00000 0.04305 0.04322 0.12088 D88 -1.98519 0.00028 0.00000 0.02238 0.02240 -1.96279 D89 2.14123 0.00278 0.00000 0.06252 0.06258 2.20381 D90 -0.07765 -0.00102 0.00000 -0.04304 -0.04321 -0.12085 D91 1.98520 -0.00028 0.00000 -0.02236 -0.02239 1.96282 D92 -2.14122 -0.00278 0.00000 -0.06251 -0.06257 -2.20379 D93 0.47031 0.00106 0.00000 0.01262 0.01266 0.48297 D94 1.57197 0.00082 0.00000 0.00364 0.00361 1.57558 D95 -1.57183 -0.00082 0.00000 -0.00369 -0.00367 -1.57550 D96 -0.47017 -0.00106 0.00000 -0.01267 -0.01271 -0.48289 D97 2.59084 0.00012 0.00000 0.00446 0.00450 2.59533 D98 -2.59069 -0.00012 0.00000 -0.00452 -0.00455 -2.59524 Item Value Threshold Converged? Maximum Force 0.005767 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.118173 0.001800 NO RMS Displacement 0.027507 0.001200 NO Predicted change in Energy=-1.625675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111666 -0.703119 -0.658727 2 6 0 -1.170199 -1.363968 0.114624 3 6 0 -1.169757 1.364022 0.115403 4 6 0 -2.111455 0.703933 -0.658326 5 1 0 -2.677262 -1.243556 -1.415257 6 1 0 -2.676861 1.244976 -1.414563 7 6 0 0.731389 -0.693632 -1.003024 8 1 0 0.454974 -1.350838 -1.810195 9 6 0 0.731472 0.694116 -1.002605 10 1 0 0.455239 1.351799 -1.809454 11 1 0 -1.061056 2.443038 0.016075 12 1 0 -1.061846 -2.442961 0.014653 13 6 0 -0.721116 0.778695 1.438361 14 1 0 0.261995 1.181387 1.706227 15 1 0 -1.410752 1.141120 2.213298 16 6 0 -0.721245 -0.779560 1.437875 17 1 0 0.261849 -1.182590 1.705300 18 1 0 -1.410788 -1.142359 2.212720 19 8 0 1.797897 1.148452 -0.231173 20 8 0 1.797710 -1.148583 -0.231832 21 6 0 2.415281 -0.000276 0.342029 22 1 0 2.263385 -0.000576 1.429249 23 1 0 3.488925 -0.000301 0.109384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386057 0.000000 3 C 2.399904 2.727990 0.000000 4 C 1.407052 2.399923 1.386062 0.000000 5 H 1.088259 2.150877 3.378602 2.164669 0.000000 6 H 2.164672 3.378614 2.150890 1.088258 2.488531 7 C 2.863842 2.305326 3.016484 3.186498 3.477248 8 H 2.886704 2.519184 3.703801 3.483596 3.158858 9 C 3.186527 3.016665 2.305079 2.863714 3.942629 10 H 3.483657 3.703987 2.519094 2.886649 4.087031 11 H 3.384885 3.809845 1.089017 2.140711 4.272213 12 H 2.140704 1.089018 3.809844 3.384896 2.468356 13 C 2.920134 2.558312 1.514630 2.516889 4.007386 14 H 3.844299 3.326141 2.148020 3.384130 4.925773 15 H 3.484397 3.276853 2.123423 2.988033 4.522956 16 C 2.516914 1.514624 2.558328 2.920188 3.490223 17 H 3.384094 2.148002 3.326034 3.844251 4.287186 18 H 2.988205 2.123441 3.277008 3.484628 3.844010 19 O 4.346930 3.904027 2.995590 3.957662 5.210643 20 O 3.957764 2.995815 3.903795 4.346871 4.629783 21 C 4.689217 3.842791 3.842547 4.689132 5.528815 22 H 4.898395 3.921298 3.921069 4.898318 5.834912 23 H 5.696540 4.854591 4.854352 5.696453 6.472409 6 7 8 9 10 6 H 0.000000 7 C 3.942554 0.000000 8 H 4.086951 1.076964 0.000000 9 C 3.477052 1.387748 2.215963 0.000000 10 H 3.158702 2.215937 2.702638 1.076967 0.000000 11 H 2.468381 3.753681 4.475165 2.703626 2.611993 12 H 4.272213 2.703981 2.612192 3.753939 4.475391 13 C 3.490205 3.199669 4.058475 2.841739 3.501509 14 H 4.287219 3.328073 4.337583 2.792063 3.525110 15 H 3.843851 4.277828 5.087168 3.889855 4.439464 16 C 4.007441 2.841745 3.501400 3.199696 4.058566 17 H 4.925712 2.791875 3.524813 3.327961 4.337514 18 H 4.523217 3.889896 4.439412 4.277878 5.087314 19 O 4.629599 2.264170 3.247030 1.392405 2.082079 20 O 5.210543 1.392392 2.082084 2.264176 3.247003 21 C 5.528669 2.263935 3.209188 2.263942 3.209167 22 H 5.834783 2.956905 3.948107 2.956901 3.948101 23 H 6.472252 3.053222 3.835830 3.053241 3.835801 11 12 13 14 15 11 H 0.000000 12 H 4.885999 0.000000 13 C 2.215512 3.538659 0.000000 14 H 2.489747 4.213060 1.095637 0.000000 15 H 2.577803 4.219172 1.098852 1.748378 0.000000 16 C 3.538662 2.215507 1.558256 2.209997 2.183052 17 H 4.212925 2.489777 2.210004 2.363978 2.907798 18 H 4.219317 2.577756 2.183054 2.907668 2.283479 19 O 3.148126 4.597479 3.044584 2.472569 4.033723 20 O 4.597145 3.148529 3.584471 3.397537 4.638494 21 C 4.261566 4.261960 3.412584 2.809627 4.409418 22 H 4.361217 4.361592 3.084573 2.340793 3.926510 23 H 5.165359 5.165761 4.483019 3.789376 5.453085 16 17 18 19 20 16 C 0.000000 17 H 1.095638 0.000000 18 H 1.098853 1.748374 0.000000 19 O 3.584554 3.397518 4.638544 0.000000 20 O 3.044541 2.472348 4.033651 2.297035 0.000000 21 C 3.412617 2.809563 4.409382 1.424535 1.424542 22 H 3.084624 2.340834 3.926454 2.072183 2.072188 23 H 4.483042 3.789297 5.453028 2.072484 2.072484 21 22 23 21 C 0.000000 22 H 1.097779 0.000000 23 H 1.098560 1.801108 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103654 -0.703286 -0.716561 2 6 0 -1.183676 -1.363998 0.082346 3 6 0 -1.183366 1.363992 0.082796 4 6 0 -2.103511 0.703766 -0.716330 5 1 0 -2.648314 -1.243841 -1.488218 6 1 0 -2.648033 1.244690 -1.487824 7 6 0 0.747758 -0.693716 -0.982930 8 1 0 0.493561 -1.351034 -1.797281 9 6 0 0.747773 0.694032 -0.982682 10 1 0 0.493696 1.351604 -1.796870 11 1 0 -1.072031 2.443001 -0.013654 12 1 0 -1.072584 -2.442998 -0.014488 13 6 0 -0.771072 0.778848 1.417609 14 1 0 0.204324 1.181617 1.712228 15 1 0 -1.481671 1.141339 2.173338 16 6 0 -0.771124 -0.779407 1.417314 17 1 0 0.204300 -1.182361 1.711591 18 1 0 -1.481599 -1.142140 2.173045 19 8 0 1.792669 1.148510 -0.182412 20 8 0 1.792594 -1.148525 -0.182790 21 6 0 2.394183 -0.000120 0.407613 22 1 0 2.212592 -0.000292 1.490269 23 1 0 3.473792 -0.000126 0.204436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097678 1.0248085 0.9593924 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 652.1188829077 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000039 0.005304 -0.000009 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) = -500.488546398 A.U. after 13 cycles NFock= 13 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 -0.001322047 0.000251552 -0.000002234 2 6 0.000993238 -0.000057691 -0.000512807 3 6 0.000994851 0.000060961 -0.000515390 4 6 -0.001322126 -0.000252100 -0.000002371 5 1 -0.000001620 0.000008979 -0.000053603 6 1 -0.000001995 -0.000008997 -0.000053424 7 6 -0.000535922 -0.001383684 0.001108168 8 1 0.000291280 0.000357733 -0.000553538 9 6 -0.000535616 0.001379022 0.001111494 10 1 0.000289911 -0.000357150 -0.000553236 11 1 -0.000299501 0.000082452 0.000331130 12 1 -0.000296696 -0.000081948 0.000328735 13 6 -0.000471030 -0.000036526 0.000449007 14 1 -0.000232720 0.000223830 -0.000411225 15 1 0.000005343 -0.000012366 0.000042060 16 6 -0.000471611 0.000036197 0.000448897 17 1 -0.000232988 -0.000223273 -0.000410416 18 1 0.000004750 0.000012782 0.000041866 19 8 0.001353815 -0.000040968 -0.000357130 20 8 0.001353501 0.000041621 -0.000357325 21 6 0.000131994 0.000000396 -0.000640848 22 1 0.000255447 -0.000000845 0.000346151 23 1 0.000049742 0.000000024 0.000216040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383684 RMS 0.000544082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014514 RMS 0.000249235 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 --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02903 0.03108 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05472 0.06222 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15484 0.16227 Eigenvalues --- 0.16913 0.18889 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27575 0.28250 0.29814 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35165 Eigenvalues --- 0.35185 0.36041 0.36145 0.38805 0.38926 Eigenvalues --- 0.40705 0.40980 0.43201 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.55812 0.55808 -0.17998 0.17995 0.14542 D67 R13 D56 D54 D33 1 -0.14542 -0.13254 -0.11199 0.11199 0.10534 RFO step: Lambda0=3.153157419D-06 Lambda=-2.24445098D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858408 RMS(Int)= 0.00007686 Iteration 2 RMS(Cart)= 0.00006881 RMS(Int)= 0.00004364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 0.00101 0.00000 0.00048 0.00048 2.61974 R2 2.65894 -0.00009 0.00000 0.00190 0.00189 2.66083 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 4.35643 0.00064 0.00000 0.02310 0.02312 4.37956 R5 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R6 2.86222 0.00009 0.00000 0.00075 0.00072 2.86295 R7 2.61928 0.00101 0.00000 0.00044 0.00044 2.61972 R8 4.35597 0.00064 0.00000 0.02384 0.02386 4.37983 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86224 0.00009 0.00000 0.00073 0.00069 2.86293 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.03517 0.00012 0.00000 0.00059 0.00059 2.03575 R13 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R14 2.63124 0.00053 0.00000 0.00107 0.00113 2.63237 R15 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R16 2.63126 0.00053 0.00000 0.00100 0.00106 2.63233 R17 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R18 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R19 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R20 4.42346 0.00052 0.00000 -0.00015 -0.00017 4.42329 R21 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07021 R22 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R23 4.42354 0.00052 0.00000 -0.00019 -0.00021 4.42333 R24 2.69198 -0.00013 0.00000 0.00081 0.00078 2.69276 R25 2.69199 -0.00013 0.00000 0.00079 0.00075 2.69275 R26 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R27 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 A1 2.06749 -0.00010 0.00000 0.00024 0.00023 2.06773 A2 2.09916 0.00008 0.00000 0.00011 0.00011 2.09926 A3 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A4 1.72252 0.00058 0.00000 0.00446 0.00447 1.72699 A5 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A6 2.09998 -0.00011 0.00000 -0.00065 -0.00065 2.09932 A7 1.73303 0.00002 0.00000 0.00628 0.00628 1.73931 A8 1.63771 -0.00025 0.00000 -0.00352 -0.00354 1.63417 A9 2.01861 0.00000 0.00000 -0.00184 -0.00183 2.01678 A10 1.72260 0.00058 0.00000 0.00432 0.00433 1.72693 A11 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08077 A12 2.09993 -0.00011 0.00000 -0.00057 -0.00057 2.09936 A13 1.73289 0.00002 0.00000 0.00638 0.00637 1.73926 A14 1.63787 -0.00025 0.00000 -0.00373 -0.00374 1.63412 A15 2.01862 0.00000 0.00000 -0.00182 -0.00181 2.01680 A16 2.06746 -0.00010 0.00000 0.00030 0.00029 2.06775 A17 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A18 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A19 1.54500 0.00016 0.00000 0.00010 0.00006 1.54506 A20 1.86573 -0.00010 0.00000 -0.00138 -0.00139 1.86435 A21 1.84229 0.00054 0.00000 0.01951 0.01955 1.86184 A22 2.22746 -0.00024 0.00000 -0.00801 -0.00801 2.21945 A23 1.99575 0.00010 0.00000 -0.00082 -0.00089 1.99486 A24 1.90342 -0.00017 0.00000 -0.00083 -0.00095 1.90248 A25 1.86577 -0.00010 0.00000 -0.00151 -0.00151 1.86426 A26 1.54513 0.00016 0.00000 -0.00016 -0.00020 1.54494 A27 1.84228 0.00054 0.00000 0.01949 0.01953 1.86181 A28 2.22741 -0.00024 0.00000 -0.00790 -0.00790 2.21952 A29 1.90340 -0.00017 0.00000 -0.00077 -0.00088 1.90252 A30 1.99572 0.00010 0.00000 -0.00075 -0.00082 1.99490 A31 1.91484 0.00000 0.00000 -0.00494 -0.00497 1.90987 A32 1.87824 -0.00003 0.00000 0.00161 0.00163 1.87987 A33 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A34 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A35 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A36 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A37 2.15637 0.00021 0.00000 -0.00156 -0.00159 2.15478 A38 1.96724 0.00007 0.00000 0.00051 0.00051 1.96775 A39 1.91482 0.00000 0.00000 -0.00493 -0.00496 1.90986 A40 1.87827 -0.00003 0.00000 0.00157 0.00159 1.87986 A41 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A42 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A43 1.84366 0.00003 0.00000 0.00028 0.00030 1.84396 A44 2.15638 0.00021 0.00000 -0.00160 -0.00163 2.15476 A45 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A46 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86547 A47 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87364 A48 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A49 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91579 A50 1.91639 -0.00023 0.00000 0.00261 0.00272 1.91911 A51 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A52 1.92300 0.00018 0.00000 -0.00304 -0.00310 1.91990 A53 1.05864 -0.00018 0.00000 0.00265 0.00264 1.06129 A54 1.80838 0.00013 0.00000 0.01427 0.01423 1.82261 A55 1.80826 0.00013 0.00000 0.01438 0.01434 1.82260 D1 -1.14016 0.00022 0.00000 0.00124 0.00125 -1.13892 D2 -2.98742 -0.00015 0.00000 -0.00881 -0.00880 -2.99623 D3 0.59920 0.00025 0.00000 -0.00035 -0.00035 0.59885 D4 1.75919 0.00012 0.00000 -0.00022 -0.00021 1.75898 D5 -0.08807 -0.00025 0.00000 -0.01027 -0.01026 -0.09834 D6 -2.78463 0.00015 0.00000 -0.00180 -0.00181 -2.78644 D7 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D8 2.90051 -0.00009 0.00000 -0.00132 -0.00132 2.89919 D9 -2.90053 0.00009 0.00000 0.00127 0.00127 -2.89926 D10 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D11 -1.26482 0.00010 0.00000 0.00707 0.00708 -1.25775 D12 0.98805 -0.00011 0.00000 -0.00173 -0.00173 0.98631 D13 3.01311 -0.00010 0.00000 0.00594 0.00592 3.01903 D14 0.85991 0.00022 0.00000 0.00941 0.00944 0.86935 D15 3.11278 0.00001 0.00000 0.00061 0.00063 3.11341 D16 -1.14534 0.00002 0.00000 0.00828 0.00828 -1.13706 D17 2.89827 0.00017 0.00000 0.00775 0.00777 2.90604 D18 -1.13204 -0.00004 0.00000 -0.00105 -0.00104 -1.13309 D19 0.89302 -0.00003 0.00000 0.00661 0.00661 0.89963 D20 -0.56742 -0.00029 0.00000 0.00020 0.00020 -0.56722 D21 -2.74886 -0.00025 0.00000 0.00028 0.00029 -2.74858 D22 1.53655 -0.00027 0.00000 0.00162 0.00163 1.53818 D23 1.21974 0.00022 0.00000 0.00314 0.00316 1.22289 D24 -0.96171 0.00025 0.00000 0.00323 0.00324 -0.95847 D25 -2.95948 0.00023 0.00000 0.00457 0.00458 -2.95490 D26 3.00393 0.00011 0.00000 0.00810 0.00810 3.01203 D27 0.82249 0.00014 0.00000 0.00818 0.00818 0.83067 D28 -1.17528 0.00012 0.00000 0.00952 0.00952 -1.16576 D29 1.14029 -0.00022 0.00000 -0.00133 -0.00134 1.13895 D30 -1.75901 -0.00012 0.00000 0.00002 0.00002 -1.75900 D31 2.98743 0.00015 0.00000 0.00875 0.00874 2.99617 D32 0.08813 0.00025 0.00000 0.01010 0.01010 0.09823 D33 -0.59931 -0.00025 0.00000 0.00056 0.00057 -0.59874 D34 2.78458 -0.00015 0.00000 0.00192 0.00192 2.78650 D35 -0.98816 0.00011 0.00000 0.00183 0.00183 -0.98633 D36 1.26471 -0.00010 0.00000 -0.00697 -0.00697 1.25774 D37 -3.01322 0.00010 0.00000 -0.00584 -0.00582 -3.01904 D38 -3.11289 -0.00001 0.00000 -0.00050 -0.00052 -3.11341 D39 -0.86001 -0.00023 0.00000 -0.00930 -0.00933 -0.86934 D40 1.14524 -0.00002 0.00000 -0.00817 -0.00817 1.13707 D41 1.13192 0.00004 0.00000 0.00117 0.00116 1.13308 D42 -2.89839 -0.00017 0.00000 -0.00763 -0.00765 -2.90604 D43 -0.89313 0.00003 0.00000 -0.00650 -0.00650 -0.89963 D44 2.74915 0.00025 0.00000 -0.00066 -0.00067 2.74848 D45 -1.53626 0.00027 0.00000 -0.00201 -0.00202 -1.53828 D46 0.56769 0.00029 0.00000 -0.00057 -0.00057 0.56712 D47 0.96181 -0.00025 0.00000 -0.00334 -0.00335 0.95846 D48 2.95959 -0.00023 0.00000 -0.00468 -0.00470 2.95489 D49 -1.21964 -0.00022 0.00000 -0.00324 -0.00325 -1.22290 D50 -0.82231 -0.00014 0.00000 -0.00830 -0.00830 -0.83061 D51 1.17547 -0.00013 0.00000 -0.00964 -0.00964 1.16582 D52 -3.00377 -0.00011 0.00000 -0.00820 -0.00820 -3.01197 D53 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D54 -1.77242 -0.00001 0.00000 0.00514 0.00515 -1.76727 D55 1.98397 0.00049 0.00000 0.02149 0.02150 2.00547 D56 1.77233 0.00001 0.00000 -0.00483 -0.00484 1.76749 D57 -0.00014 0.00000 0.00000 0.00035 0.00035 0.00021 D58 -2.52694 0.00050 0.00000 0.01670 0.01670 -2.51023 D59 -1.98388 -0.00049 0.00000 -0.02163 -0.02164 -2.00552 D60 2.52683 -0.00050 0.00000 -0.01645 -0.01644 2.51039 D61 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D62 -1.92367 0.00006 0.00000 0.01623 0.01617 -1.90750 D63 2.69199 -0.00041 0.00000 0.00698 0.00695 2.69893 D64 0.07550 0.00013 0.00000 0.02413 0.02414 0.09965 D65 1.92363 -0.00006 0.00000 -0.01620 -0.01614 1.90749 D66 -0.07557 -0.00013 0.00000 -0.02398 -0.02399 -0.09956 D67 -2.69189 0.00041 0.00000 -0.00723 -0.00720 -2.69908 D68 -1.77438 -0.00016 0.00000 -0.00510 -0.00506 -1.77944 D69 2.48899 -0.00013 0.00000 -0.00473 -0.00471 2.48428 D70 0.41853 -0.00011 0.00000 -0.00630 -0.00628 0.41225 D71 -0.00016 0.00000 0.00000 0.00021 0.00021 0.00005 D72 2.16344 0.00000 0.00000 -0.00398 -0.00401 2.15944 D73 -2.08753 0.00000 0.00000 -0.00212 -0.00214 -2.08967 D74 -2.16380 0.00000 0.00000 0.00442 0.00445 -2.15935 D75 -0.00019 0.00000 0.00000 0.00023 0.00023 0.00004 D76 2.03202 0.00000 0.00000 0.00209 0.00210 2.03412 D77 2.08717 0.00000 0.00000 0.00258 0.00260 2.08977 D78 -2.03240 0.00000 0.00000 -0.00161 -0.00162 -2.03402 D79 -0.00020 0.00000 0.00000 0.00025 0.00025 0.00005 D80 -0.45312 0.00014 0.00000 0.00689 0.00686 -0.44626 D81 1.25968 0.00019 0.00000 0.01637 0.01638 1.27607 D82 1.77467 0.00016 0.00000 0.00475 0.00472 1.77939 D83 -0.41821 0.00011 0.00000 0.00593 0.00590 -0.41231 D84 -2.48868 0.00013 0.00000 0.00435 0.00433 -2.48434 D85 0.45298 -0.00014 0.00000 -0.00672 -0.00669 0.44629 D86 -1.26002 -0.00019 0.00000 -0.01603 -0.01604 -1.27606 D87 0.12088 0.00025 0.00000 0.03848 0.03850 0.15938 D88 -1.96279 0.00043 0.00000 0.03486 0.03482 -1.92797 D89 2.20381 0.00038 0.00000 0.03712 0.03706 2.24087 D90 -0.12085 -0.00025 0.00000 -0.03853 -0.03856 -0.15941 D91 1.96282 -0.00043 0.00000 -0.03493 -0.03489 1.92793 D92 -2.20379 -0.00038 0.00000 -0.03716 -0.03711 -2.24090 D93 0.48297 0.00017 0.00000 -0.00298 -0.00311 0.47986 D94 1.57558 0.00002 0.00000 0.00400 0.00400 1.57958 D95 -1.57550 -0.00002 0.00000 -0.00406 -0.00406 -1.57956 D96 -0.48289 -0.00017 0.00000 0.00291 0.00305 -0.47984 D97 2.59533 0.00007 0.00000 -0.00354 -0.00360 2.59173 D98 -2.59524 -0.00007 0.00000 0.00344 0.00351 -2.59173 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043437 0.001800 NO RMS Displacement 0.008570 0.001200 NO Predicted change in Energy=-1.125220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119099 -0.703638 -0.656337 2 6 0 -1.176728 -1.364861 0.116044 3 6 0 -1.176533 1.365003 0.116928 4 6 0 -2.118962 0.704415 -0.655902 5 1 0 -2.684683 -1.243510 -1.413355 6 1 0 -2.684436 1.244862 -1.412594 7 6 0 0.739850 -0.694207 -1.001113 8 1 0 0.460643 -1.344742 -1.813128 9 6 0 0.740030 0.694624 -1.000723 10 1 0 0.460838 1.345739 -1.812269 11 1 0 -1.074441 2.445182 0.022768 12 1 0 -1.074877 -2.445009 0.021259 13 6 0 -0.726309 0.778831 1.439395 14 1 0 0.257141 1.184053 1.701624 15 1 0 -1.413200 1.141314 2.216834 16 6 0 -0.726454 -0.779594 1.438905 17 1 0 0.256908 -1.185162 1.700921 18 1 0 -1.413451 -1.142440 2.216078 19 8 0 1.820882 1.147924 -0.247969 20 8 0 1.820659 -1.148164 -0.248648 21 6 0 2.426980 -0.000356 0.339031 22 1 0 2.256785 -0.000652 1.424495 23 1 0 3.504566 -0.000392 0.127798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386309 0.000000 3 C 2.401175 2.729864 0.000000 4 C 1.408053 2.401169 1.386295 0.000000 5 H 1.088312 2.151213 3.379441 2.165222 0.000000 6 H 2.165221 3.379434 2.151195 1.088313 2.488372 7 C 2.879679 2.317561 3.027026 3.201269 3.492721 8 H 2.899009 2.530434 3.707854 3.491788 3.172246 9 C 3.201306 3.026980 2.317707 2.879729 3.956677 10 H 3.491733 3.707745 2.530446 2.898940 4.093610 11 H 3.386378 3.812557 1.089071 2.140534 4.273379 12 H 2.140539 1.089071 3.812568 3.386374 2.468439 13 C 2.920559 2.559209 1.514998 2.517000 4.007901 14 H 3.843159 3.326711 2.144628 3.381397 4.924478 15 H 3.486724 3.278742 2.125007 2.990249 4.525740 16 C 2.516996 1.515007 2.559198 2.920545 3.490740 17 H 3.381410 2.144630 3.326729 3.843159 4.284282 18 H 2.990193 2.125006 3.278694 3.486673 3.846951 19 O 4.372471 3.928392 3.027337 3.985660 5.232323 20 O 3.985662 3.027257 3.928462 4.372473 4.654432 21 C 4.706612 3.859833 3.859902 4.706611 5.544852 22 H 4.896163 3.919454 3.919492 4.896155 5.832340 23 H 5.721454 4.876108 4.876178 5.721452 6.498254 6 7 8 9 10 6 H 0.000000 7 C 3.956645 0.000000 8 H 4.093653 1.077274 0.000000 9 C 3.492759 1.388831 2.212933 0.000000 10 H 3.172170 2.212963 2.690482 1.077269 0.000000 11 H 2.468424 3.767724 4.482245 2.721083 2.633100 12 H 4.273378 2.720990 2.633132 3.767709 4.482189 13 C 3.490743 3.205549 4.061690 2.848055 3.507709 14 H 4.284265 3.326509 4.334709 2.788441 3.523505 15 H 3.847013 4.284851 5.092382 3.897256 4.448312 16 C 4.007888 2.847987 3.507750 3.205570 4.061631 17 H 4.924479 2.788415 3.523565 3.326541 4.334692 18 H 4.525690 3.897171 4.448332 4.284868 5.092306 19 O 4.654422 2.264797 3.242431 1.392968 2.082280 20 O 5.232324 1.392992 2.082278 2.264782 3.242465 21 C 5.544847 2.263587 3.210240 2.263567 3.210262 22 H 5.832327 2.943753 3.938896 2.943745 3.938888 23 H 6.498247 3.065857 3.852264 3.065822 3.852300 11 12 13 14 15 11 H 0.000000 12 H 4.890191 0.000000 13 C 2.214667 3.539174 0.000000 14 H 2.486386 4.215209 1.095510 0.000000 15 H 2.574637 4.218616 1.098919 1.748515 0.000000 16 C 3.539169 2.214662 1.558425 2.211875 2.183273 17 H 4.215220 2.486389 2.211873 2.369215 2.909968 18 H 4.218598 2.574597 2.183273 2.910001 2.283753 19 O 3.184191 4.622454 3.077598 2.499501 4.066274 20 O 4.622488 3.184146 3.612457 3.418682 4.666706 21 C 4.282596 4.282559 3.429456 2.822709 4.424538 22 H 4.363944 4.363934 3.083289 2.340706 3.924370 23 H 5.192222 5.192187 4.497531 3.798107 5.463698 16 17 18 19 20 16 C 0.000000 17 H 1.095508 0.000000 18 H 1.098918 1.748517 0.000000 19 O 3.612450 3.418695 4.666713 0.000000 20 O 3.077574 2.499501 4.066249 2.296088 0.000000 21 C 3.429443 2.822715 4.424542 1.424946 1.424940 22 H 3.083289 2.340723 3.924400 2.075180 2.075185 23 H 4.497521 3.798116 5.463706 2.072347 2.072350 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098095 1.799550 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110572 -0.704063 -0.723615 2 6 0 -1.193993 -1.364929 0.079499 3 6 0 -1.194082 1.364935 0.079463 4 6 0 -2.110581 0.703989 -0.723653 5 1 0 -2.650958 -1.244249 -1.498602 6 1 0 -2.650968 1.244123 -1.498678 7 6 0 0.758151 -0.694450 -0.974390 8 1 0 0.505802 -1.345287 -1.794909 9 6 0 0.758189 0.694381 -0.974464 10 1 0 0.505718 1.345195 -1.794957 11 1 0 -1.089056 2.445093 -0.011663 12 1 0 -1.088986 -2.445098 -0.011526 13 6 0 -0.787444 0.779255 1.416191 14 1 0 0.186833 1.184667 1.710415 15 1 0 -1.499511 1.141927 2.170547 16 6 0 -0.787427 -0.779171 1.416225 17 1 0 0.186844 -1.184548 1.710507 18 1 0 -1.499525 -1.141827 2.170558 19 8 0 1.813714 1.148047 -0.186800 20 8 0 1.813727 -1.148041 -0.186708 21 6 0 2.400329 0.000027 0.420163 22 1 0 2.194605 0.000078 1.499456 23 1 0 3.484267 0.000033 0.244405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093569 1.0139472 0.9497365 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 650.6375141895 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000108 0.002112 -0.000024 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) = -500.488665583 A.U. after 11 cycles NFock= 11 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 0.000044124 -0.000064752 0.000007291 2 6 -0.000356754 0.000047850 -0.000025012 3 6 -0.000349448 -0.000043953 -0.000027475 4 6 0.000036747 0.000063116 0.000006306 5 1 -0.000015720 -0.000007431 0.000024503 6 1 -0.000016159 0.000007157 0.000024949 7 6 0.000288712 0.000243049 0.000050872 8 1 -0.000052650 -0.000006549 0.000047353 9 6 0.000276627 -0.000243890 0.000055337 10 1 -0.000049748 0.000006380 0.000044743 11 1 0.000033461 -0.000005865 0.000012442 12 1 0.000035781 0.000006277 0.000010557 13 6 0.000000758 -0.000014597 0.000016731 14 1 0.000009195 -0.000089591 0.000076284 15 1 -0.000023551 -0.000003228 -0.000048551 16 6 0.000000282 0.000013772 0.000014315 17 1 0.000010474 0.000089384 0.000077380 18 1 -0.000023826 0.000003198 -0.000048241 19 8 0.000165150 -0.000157124 0.000209996 20 8 0.000161745 0.000157580 0.000210413 21 6 0.000090547 -0.000000114 -0.000599981 22 1 -0.000195345 -0.000000150 -0.000111401 23 1 -0.000070403 -0.000000519 -0.000028809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599981 RMS 0.000132719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322394 RMS 0.000061871 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 --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03319 0.03726 Eigenvalues --- 0.04102 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06210 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16219 Eigenvalues --- 0.16905 0.18875 0.22983 0.23904 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29810 0.30385 Eigenvalues --- 0.30982 0.32066 0.33283 0.33972 0.35165 Eigenvalues --- 0.35185 0.36041 0.36144 0.38805 0.38926 Eigenvalues --- 0.40703 0.40972 0.43201 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56349 0.56323 0.17301 -0.17297 -0.14701 D63 R13 D54 D56 D33 1 0.14697 -0.13290 0.11389 -0.11383 0.10522 RFO step: Lambda0=2.379152317D-06 Lambda=-7.95497660D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186067 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000253 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 2.61974 -0.00006 0.00000 0.00038 0.00039 2.62013 R2 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 4.37956 0.00024 0.00000 -0.00179 -0.00179 4.37777 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R6 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86319 R7 2.61972 -0.00006 0.00000 0.00046 0.00046 2.62018 R8 4.37983 0.00024 0.00000 -0.00297 -0.00297 4.37686 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86293 -0.00004 0.00000 0.00030 0.00030 2.86323 R11 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R12 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R13 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R14 2.63237 -0.00001 0.00000 -0.00024 -0.00024 2.63214 R15 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 R16 2.63233 -0.00001 0.00000 -0.00010 -0.00010 2.63223 R17 2.07021 0.00002 0.00000 0.00002 0.00002 2.07023 R18 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R19 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R20 4.42329 0.00003 0.00000 0.01169 0.01170 4.43499 R21 2.07021 0.00002 0.00000 0.00004 0.00004 2.07024 R22 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R23 4.42333 0.00003 0.00000 0.01166 0.01166 4.43499 R24 2.69276 -0.00032 0.00000 -0.00114 -0.00114 2.69162 R25 2.69275 -0.00032 0.00000 -0.00110 -0.00110 2.69164 R26 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 A1 2.06773 -0.00002 0.00000 -0.00017 -0.00017 2.06755 A2 2.09926 0.00001 0.00000 0.00007 0.00007 2.09933 A3 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A4 1.72699 0.00007 0.00000 0.00033 0.00033 1.72733 A5 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A6 2.09932 0.00002 0.00000 -0.00026 -0.00026 2.09906 A7 1.73931 -0.00002 0.00000 0.00045 0.00045 1.73975 A8 1.63417 -0.00006 0.00000 0.00072 0.00072 1.63488 A9 2.01678 -0.00001 0.00000 -0.00038 -0.00038 2.01641 A10 1.72693 0.00007 0.00000 0.00058 0.00058 1.72751 A11 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08070 A12 2.09936 0.00002 0.00000 -0.00038 -0.00039 2.09897 A13 1.73926 -0.00002 0.00000 0.00049 0.00049 1.73975 A14 1.63412 -0.00007 0.00000 0.00096 0.00096 1.63508 A15 2.01680 -0.00001 0.00000 -0.00044 -0.00044 2.01636 A16 2.06775 -0.00002 0.00000 -0.00026 -0.00027 2.06749 A17 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A18 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A19 1.54506 -0.00007 0.00000 -0.00052 -0.00052 1.54453 A20 1.86435 -0.00002 0.00000 -0.00019 -0.00019 1.86415 A21 1.86184 0.00011 0.00000 0.00296 0.00296 1.86480 A22 2.21945 0.00003 0.00000 -0.00091 -0.00091 2.21854 A23 1.99486 -0.00001 0.00000 -0.00008 -0.00009 1.99478 A24 1.90248 -0.00002 0.00000 -0.00019 -0.00019 1.90229 A25 1.86426 -0.00001 0.00000 0.00009 0.00009 1.86435 A26 1.54494 -0.00007 0.00000 -0.00011 -0.00011 1.54483 A27 1.86181 0.00011 0.00000 0.00304 0.00304 1.86484 A28 2.21952 0.00003 0.00000 -0.00112 -0.00112 2.21839 A29 1.90252 -0.00002 0.00000 -0.00033 -0.00033 1.90219 A30 1.99490 -0.00001 0.00000 -0.00022 -0.00022 1.99468 A31 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A32 1.87987 -0.00001 0.00000 -0.00023 -0.00023 1.87964 A33 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A34 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A35 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A36 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A37 2.15478 0.00002 0.00000 0.00103 0.00102 2.15580 A38 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A39 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A40 1.87986 -0.00001 0.00000 -0.00018 -0.00019 1.87967 A41 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A42 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A43 1.84396 0.00003 0.00000 0.00035 0.00035 1.84431 A44 2.15476 0.00002 0.00000 0.00109 0.00109 2.15585 A45 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A46 1.86547 -0.00006 0.00000 -0.00002 -0.00002 1.86545 A47 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A48 1.91910 -0.00013 0.00000 -0.00109 -0.00109 1.91801 A49 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91618 A50 1.91911 -0.00013 0.00000 -0.00114 -0.00114 1.91798 A51 1.91580 -0.00001 0.00000 0.00036 0.00036 1.91616 A52 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A53 1.06129 -0.00005 0.00000 -0.00403 -0.00402 1.05726 A54 1.82261 0.00011 0.00000 0.00109 0.00109 1.82370 A55 1.82260 0.00011 0.00000 0.00106 0.00106 1.82366 D1 -1.13892 0.00002 0.00000 0.00016 0.00016 -1.13875 D2 -2.99623 0.00000 0.00000 -0.00057 -0.00057 -2.99680 D3 0.59885 -0.00001 0.00000 0.00116 0.00116 0.60001 D4 1.75898 0.00003 0.00000 0.00104 0.00104 1.76001 D5 -0.09834 0.00001 0.00000 0.00030 0.00030 -0.09803 D6 -2.78644 0.00000 0.00000 0.00203 0.00203 -2.78441 D7 -0.00006 0.00000 0.00000 0.00018 0.00018 0.00012 D8 2.89919 0.00001 0.00000 0.00085 0.00085 2.90004 D9 -2.89926 -0.00001 0.00000 -0.00066 -0.00066 -2.89992 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.25775 0.00000 0.00000 0.00124 0.00124 -1.25651 D12 0.98631 0.00000 0.00000 0.00004 0.00004 0.98635 D13 3.01903 0.00002 0.00000 0.00117 0.00117 3.02020 D14 0.86935 0.00001 0.00000 0.00145 0.00145 0.87080 D15 3.11341 0.00001 0.00000 0.00024 0.00024 3.11366 D16 -1.13706 0.00003 0.00000 0.00137 0.00137 -1.13568 D17 2.90604 -0.00002 0.00000 0.00129 0.00129 2.90733 D18 -1.13309 -0.00002 0.00000 0.00009 0.00009 -1.13300 D19 0.89963 0.00000 0.00000 0.00122 0.00122 0.90085 D20 -0.56722 0.00000 0.00000 -0.00105 -0.00105 -0.56827 D21 -2.74858 0.00001 0.00000 -0.00032 -0.00032 -2.74890 D22 1.53818 -0.00002 0.00000 -0.00096 -0.00096 1.53722 D23 1.22289 0.00005 0.00000 -0.00027 -0.00027 1.22262 D24 -0.95847 0.00006 0.00000 0.00045 0.00046 -0.95801 D25 -2.95490 0.00003 0.00000 -0.00018 -0.00017 -2.95507 D26 3.01203 -0.00001 0.00000 0.00053 0.00053 3.01256 D27 0.83067 0.00001 0.00000 0.00125 0.00126 0.83193 D28 -1.16576 -0.00002 0.00000 0.00062 0.00062 -1.16514 D29 1.13895 -0.00002 0.00000 -0.00014 -0.00014 1.13881 D30 -1.75900 -0.00003 0.00000 -0.00084 -0.00084 -1.75984 D31 2.99617 0.00000 0.00000 0.00078 0.00078 2.99696 D32 0.09823 -0.00001 0.00000 0.00008 0.00008 0.09831 D33 -0.59874 0.00001 0.00000 -0.00154 -0.00154 -0.60028 D34 2.78650 0.00000 0.00000 -0.00224 -0.00224 2.78426 D35 -0.98633 0.00000 0.00000 -0.00007 -0.00006 -0.98640 D36 1.25774 0.00000 0.00000 -0.00128 -0.00128 1.25645 D37 -3.01904 -0.00002 0.00000 -0.00121 -0.00121 -3.02025 D38 -3.11341 -0.00001 0.00000 -0.00031 -0.00031 -3.11371 D39 -0.86934 -0.00001 0.00000 -0.00152 -0.00152 -0.87087 D40 1.13707 -0.00003 0.00000 -0.00145 -0.00145 1.13562 D41 1.13308 0.00002 0.00000 -0.00015 -0.00015 1.13294 D42 -2.90604 0.00002 0.00000 -0.00136 -0.00136 -2.90740 D43 -0.89963 0.00000 0.00000 -0.00129 -0.00129 -0.90092 D44 2.74848 -0.00001 0.00000 0.00080 0.00080 2.74928 D45 -1.53828 0.00002 0.00000 0.00144 0.00144 -1.53683 D46 0.56712 0.00000 0.00000 0.00153 0.00153 0.56865 D47 0.95846 -0.00006 0.00000 -0.00039 -0.00039 0.95807 D48 2.95489 -0.00003 0.00000 0.00025 0.00025 2.95514 D49 -1.22290 -0.00005 0.00000 0.00034 0.00034 -1.22256 D50 -0.83061 -0.00001 0.00000 -0.00135 -0.00135 -0.83196 D51 1.16582 0.00002 0.00000 -0.00071 -0.00071 1.16512 D52 -3.01197 0.00001 0.00000 -0.00062 -0.00062 -3.01259 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 -1.76727 0.00010 0.00000 0.00059 0.00059 -1.76668 D55 2.00547 0.00011 0.00000 0.00343 0.00343 2.00890 D56 1.76749 -0.00010 0.00000 -0.00127 -0.00127 1.76622 D57 0.00021 0.00000 0.00000 -0.00069 -0.00069 -0.00048 D58 -2.51023 0.00001 0.00000 0.00216 0.00216 -2.50808 D59 -2.00552 -0.00011 0.00000 -0.00326 -0.00326 -2.00877 D60 2.51039 -0.00001 0.00000 -0.00267 -0.00267 2.50772 D61 -0.00005 0.00000 0.00000 0.00017 0.00017 0.00012 D62 -1.90750 -0.00008 0.00000 -0.00184 -0.00184 -1.90934 D63 2.69893 -0.00004 0.00000 -0.00265 -0.00265 2.69629 D64 0.09965 -0.00005 0.00000 -0.00062 -0.00062 0.09903 D65 1.90749 0.00008 0.00000 0.00187 0.00187 1.90936 D66 -0.09956 0.00005 0.00000 0.00034 0.00034 -0.09922 D67 -2.69908 0.00005 0.00000 0.00314 0.00314 -2.69595 D68 -1.77944 0.00005 0.00000 0.00557 0.00557 -1.77388 D69 2.48428 0.00004 0.00000 0.00534 0.00534 2.48961 D70 0.41225 0.00004 0.00000 0.00522 0.00522 0.41747 D71 0.00005 0.00000 0.00000 -0.00025 -0.00025 -0.00020 D72 2.15944 -0.00001 0.00000 -0.00020 -0.00020 2.15924 D73 -2.08967 0.00001 0.00000 -0.00008 -0.00008 -2.08976 D74 -2.15935 0.00001 0.00000 -0.00030 -0.00030 -2.15965 D75 0.00004 0.00000 0.00000 -0.00025 -0.00025 -0.00021 D76 2.03412 0.00002 0.00000 -0.00013 -0.00013 2.03398 D77 2.08977 -0.00001 0.00000 -0.00045 -0.00045 2.08932 D78 -2.03402 -0.00002 0.00000 -0.00040 -0.00040 -2.03442 D79 0.00005 0.00000 0.00000 -0.00029 -0.00029 -0.00023 D80 -0.44626 -0.00004 0.00000 -0.00518 -0.00518 -0.45144 D81 1.27607 0.00002 0.00000 -0.00523 -0.00523 1.27084 D82 1.77939 -0.00005 0.00000 -0.00520 -0.00520 1.77419 D83 -0.41231 -0.00004 0.00000 -0.00484 -0.00484 -0.41715 D84 -2.48434 -0.00004 0.00000 -0.00493 -0.00493 -2.48928 D85 0.44629 0.00004 0.00000 0.00501 0.00501 0.45130 D86 -1.27606 -0.00002 0.00000 0.00501 0.00501 -1.27105 D87 0.15938 -0.00006 0.00000 -0.00063 -0.00063 0.15875 D88 -1.92797 0.00007 0.00000 0.00096 0.00096 -1.92701 D89 2.24087 0.00002 0.00000 0.00042 0.00042 2.24130 D90 -0.15941 0.00006 0.00000 0.00073 0.00073 -0.15868 D91 1.92793 -0.00007 0.00000 -0.00082 -0.00082 1.92711 D92 -2.24090 -0.00002 0.00000 -0.00034 -0.00034 -2.24124 D93 0.47986 0.00003 0.00000 0.00166 0.00166 0.48151 D94 1.57958 0.00002 0.00000 -0.00221 -0.00221 1.57737 D95 -1.57956 -0.00001 0.00000 0.00218 0.00218 -1.57738 D96 -0.47984 -0.00003 0.00000 -0.00169 -0.00169 -0.48153 D97 2.59173 0.00001 0.00000 0.00195 0.00195 2.59368 D98 -2.59173 -0.00001 0.00000 -0.00192 -0.00191 -2.59365 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009825 0.001800 NO RMS Displacement 0.001860 0.001200 NO Predicted change in Energy=-2.787830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118888 -0.703497 -0.657082 2 6 0 -1.176738 -1.364625 0.116017 3 6 0 -1.176214 1.364654 0.116721 4 6 0 -2.118691 0.704292 -0.656685 5 1 0 -2.684619 -1.243633 -1.413788 6 1 0 -2.684266 1.245021 -1.413080 7 6 0 0.740060 -0.694329 -0.999014 8 1 0 0.460424 -1.344056 -1.811532 9 6 0 0.740060 0.694861 -0.998514 10 1 0 0.460775 1.345053 -1.810797 11 1 0 -1.074382 2.444923 0.023236 12 1 0 -1.075123 -2.444850 0.021809 13 6 0 -0.728404 0.778667 1.440268 14 1 0 0.254871 1.183054 1.704478 15 1 0 -1.416820 1.141432 2.216165 16 6 0 -0.728552 -0.779527 1.439807 17 1 0 0.254704 -1.184265 1.703576 18 1 0 -1.416860 -1.142616 2.215654 19 8 0 1.822853 1.147793 -0.248430 20 8 0 1.822690 -1.147909 -0.249177 21 6 0 2.430307 -0.000282 0.336098 22 1 0 2.261567 -0.000641 1.421713 23 1 0 3.507356 -0.000301 0.122598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386513 0.000000 3 C 2.400970 2.729279 0.000000 4 C 1.407790 2.400992 1.386541 0.000000 5 H 1.088303 2.151429 3.379483 2.165155 0.000000 6 H 2.165158 3.379502 2.151470 1.088300 2.488655 7 C 2.879338 2.316616 3.025952 3.200905 3.493165 8 H 2.897571 2.529065 3.705921 3.490163 3.171684 9 C 3.200869 3.026182 2.316134 2.879130 3.957100 10 H 3.490312 3.706267 2.528921 2.897619 4.092972 11 H 3.386204 3.812052 1.089078 2.140717 4.273564 12 H 2.140711 1.089076 3.812027 3.386219 2.468671 13 C 2.920468 2.558973 1.515154 2.517070 4.007757 14 H 3.843277 3.326167 2.145217 3.382026 4.924734 15 H 3.486002 3.278503 2.124944 2.989478 4.524645 16 C 2.517094 1.515134 2.558999 2.920529 3.490645 17 H 3.381979 2.145204 3.326052 3.843239 4.284986 18 H 2.989696 2.124952 3.278694 3.486254 3.845812 19 O 4.373967 3.929709 3.028987 3.987372 5.233955 20 O 3.987471 3.029340 3.929412 4.373922 4.656320 21 C 4.709149 3.862725 3.862404 4.709079 5.547115 22 H 4.899365 3.922657 3.922419 4.899319 5.835225 23 H 5.723374 4.878746 4.878418 5.723298 6.499763 6 7 8 9 10 6 H 0.000000 7 C 3.957088 0.000000 8 H 4.092818 1.077278 0.000000 9 C 3.492929 1.389190 2.212777 0.000000 10 H 3.171667 2.212707 2.689109 1.077290 0.000000 11 H 2.468703 3.767240 4.480889 2.720089 2.632507 12 H 4.273570 2.720532 2.632639 3.767457 4.481159 13 C 3.490627 3.205652 4.061216 2.847994 3.507758 14 H 4.285037 3.326988 4.334844 2.789249 3.525025 15 H 3.845591 4.284802 5.091566 3.896885 4.447836 16 C 4.007815 2.848145 3.507644 3.205628 4.061375 17 H 4.924685 2.789194 3.524747 3.326857 4.334828 18 H 4.524913 3.897096 4.447808 4.284799 5.091789 19 O 4.656177 2.264780 3.241730 1.392916 2.082104 20 O 5.233874 1.392866 2.082113 2.264817 3.241655 21 C 5.547005 2.262998 3.209125 2.263040 3.209071 22 H 5.835152 2.942126 3.937354 2.942143 3.937368 23 H 6.499640 3.065553 3.851018 3.065628 3.850928 11 12 13 14 15 11 H 0.000000 12 H 4.889773 0.000000 13 C 2.214518 3.538828 0.000000 14 H 2.487127 4.214492 1.095521 0.000000 15 H 2.573964 4.218219 1.098877 1.748745 0.000000 16 C 3.538835 2.214527 1.558194 2.211085 2.183239 17 H 4.214382 2.487138 2.211093 2.367319 2.909572 18 H 4.218344 2.574015 2.183237 2.909420 2.284049 19 O 3.185956 4.623675 3.081699 2.504727 4.070595 20 O 4.623383 3.186347 3.615799 3.421727 4.670484 21 C 4.284828 4.285175 3.435609 2.829358 4.431540 22 H 4.366357 4.366622 3.089918 2.346896 3.932686 23 H 5.194354 5.194718 4.503855 3.805434 5.471205 16 17 18 19 20 16 C 0.000000 17 H 1.095526 0.000000 18 H 1.098881 1.748738 0.000000 19 O 3.615850 3.421682 4.670484 0.000000 20 O 3.081754 2.504625 4.070639 2.295702 0.000000 21 C 3.435663 2.829321 4.431518 1.424341 1.424357 22 H 3.089952 2.346894 3.932591 2.073824 2.073816 23 H 4.503903 3.805392 5.471167 2.072036 2.072033 21 22 23 21 C 0.000000 22 H 1.098651 0.000000 23 H 1.098006 1.799914 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110263 -0.703660 -0.725867 2 6 0 -1.194485 -1.364649 0.078410 3 6 0 -1.194078 1.364630 0.078768 4 6 0 -2.110128 0.704130 -0.725650 5 1 0 -2.650340 -1.243917 -1.501006 6 1 0 -2.650097 1.244738 -1.500617 7 6 0 0.758525 -0.694426 -0.971952 8 1 0 0.506253 -1.344271 -1.793285 9 6 0 0.758460 0.694764 -0.971637 10 1 0 0.506487 1.344838 -1.792896 11 1 0 -1.089212 2.444891 -0.011401 12 1 0 -1.089738 -2.444882 -0.012201 13 6 0 -0.790783 0.778835 1.416636 14 1 0 0.183088 1.183295 1.713543 15 1 0 -1.504787 1.141676 2.169016 16 6 0 -0.790862 -0.779360 1.416377 17 1 0 0.183032 -1.184024 1.712951 18 1 0 -1.504731 -1.142373 2.168808 19 8 0 1.815534 1.147837 -0.185804 20 8 0 1.815475 -1.147865 -0.186251 21 6 0 2.403130 -0.000138 0.418874 22 1 0 2.198161 -0.000360 1.498235 23 1 0 3.486720 -0.000143 0.241530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100648 1.0129581 0.9488544 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 650.5604175471 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 0.000344 0.000025 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) = -500.488668683 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 0.000027379 -0.000052022 0.000003173 2 6 -0.000096607 0.000008675 0.000021419 3 6 -0.000111480 -0.000011722 0.000024952 4 6 0.000038666 0.000053566 0.000006531 5 1 -0.000005086 -0.000004210 0.000008349 6 1 -0.000004670 0.000004641 0.000007843 7 6 0.000043535 0.000129961 -0.000030959 8 1 -0.000020712 -0.000017834 0.000029600 9 6 0.000064567 -0.000132022 -0.000037902 10 1 -0.000025669 0.000017760 0.000033907 11 1 0.000030395 -0.000006172 -0.000015235 12 1 0.000026320 0.000005494 -0.000012976 13 6 0.000006667 0.000002684 -0.000038220 14 1 -0.000002360 -0.000010181 0.000047667 15 1 -0.000012318 0.000000465 -0.000006235 16 6 0.000006145 -0.000001868 -0.000033394 17 1 -0.000004483 0.000010468 0.000046091 18 1 -0.000011842 -0.000000155 -0.000006547 19 8 -0.000014105 0.000070485 -0.000019436 20 8 -0.000010239 -0.000069629 -0.000021326 21 6 0.000095680 0.000000717 -0.000003150 22 1 -0.000016652 0.000000117 0.000010618 23 1 -0.000003130 0.000000782 -0.000014771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132022 RMS 0.000039594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049876 RMS 0.000012933 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 --- -0.04019 0.00053 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02906 0.03107 0.03310 0.03319 0.03726 Eigenvalues --- 0.04103 0.04285 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15478 0.16191 Eigenvalues --- 0.16906 0.18892 0.23026 0.23904 0.25516 Eigenvalues --- 0.26022 0.27566 0.28223 0.29802 0.30385 Eigenvalues --- 0.30981 0.32064 0.33287 0.33983 0.35165 Eigenvalues --- 0.35185 0.36041 0.36145 0.38804 0.38926 Eigenvalues --- 0.40703 0.40979 0.43195 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56857 0.56478 -0.17010 0.16838 0.14673 D67 R13 D56 D54 D3 1 -0.14511 -0.13201 -0.11896 0.11668 -0.10523 RFO step: Lambda0=2.269039628D-07 Lambda=-1.03032022D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123984 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62013 -0.00004 0.00000 0.00033 0.00033 2.62046 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R3 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R4 4.37777 0.00004 0.00000 -0.00414 -0.00414 4.37363 R5 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R6 2.86319 -0.00001 0.00000 0.00005 0.00005 2.86324 R7 2.62018 -0.00004 0.00000 0.00002 0.00002 2.62021 R8 4.37686 0.00004 0.00000 0.00084 0.00084 4.37770 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R10 2.86323 -0.00001 0.00000 -0.00017 -0.00017 2.86306 R11 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R12 2.03576 -0.00001 0.00000 0.00004 0.00004 2.03580 R13 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R14 2.63214 0.00002 0.00000 0.00032 0.00032 2.63245 R15 2.03578 -0.00001 0.00000 -0.00008 -0.00008 2.03570 R16 2.63223 0.00002 0.00000 -0.00022 -0.00022 2.63201 R17 2.07023 0.00002 0.00000 0.00006 0.00006 2.07029 R18 2.07658 0.00000 0.00000 0.00004 0.00004 2.07662 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R20 4.43499 0.00001 0.00000 0.00879 0.00879 4.44378 R21 2.07024 0.00002 0.00000 0.00000 0.00000 2.07025 R22 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 R23 4.43499 0.00002 0.00000 0.00898 0.00898 4.44397 R24 2.69162 0.00003 0.00000 0.00042 0.00042 2.69204 R25 2.69164 0.00004 0.00000 0.00025 0.00025 2.69189 R26 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 R27 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 A1 2.06755 0.00000 0.00000 -0.00030 -0.00030 2.06725 A2 2.09933 0.00000 0.00000 0.00012 0.00012 2.09945 A3 2.09045 0.00001 0.00000 0.00011 0.00011 2.09056 A4 1.72733 0.00000 0.00000 0.00044 0.00044 1.72777 A5 2.08073 0.00000 0.00000 0.00005 0.00005 2.08078 A6 2.09906 0.00000 0.00000 -0.00060 -0.00060 2.09846 A7 1.73975 -0.00001 0.00000 -0.00047 -0.00047 1.73928 A8 1.63488 0.00000 0.00000 0.00146 0.00147 1.63635 A9 2.01641 0.00000 0.00000 -0.00009 -0.00009 2.01632 A10 1.72751 0.00000 0.00000 -0.00055 -0.00055 1.72696 A11 2.08070 0.00000 0.00000 0.00024 0.00024 2.08093 A12 2.09897 0.00000 0.00000 -0.00007 -0.00007 2.09890 A13 1.73975 -0.00001 0.00000 -0.00051 -0.00051 1.73924 A14 1.63508 0.00000 0.00000 0.00036 0.00036 1.63545 A15 2.01636 0.00000 0.00000 0.00015 0.00015 2.01651 A16 2.06749 0.00000 0.00000 0.00007 0.00007 2.06755 A17 2.09046 0.00000 0.00000 0.00006 0.00006 2.09052 A18 2.09936 0.00000 0.00000 -0.00004 -0.00004 2.09932 A19 1.54453 -0.00002 0.00000 0.00031 0.00031 1.54484 A20 1.86415 0.00000 0.00000 0.00061 0.00061 1.86477 A21 1.86480 0.00000 0.00000 0.00086 0.00086 1.86566 A22 2.21854 0.00001 0.00000 -0.00044 -0.00044 2.21810 A23 1.99478 -0.00002 0.00000 -0.00046 -0.00046 1.99431 A24 1.90229 0.00002 0.00000 -0.00017 -0.00017 1.90211 A25 1.86435 0.00000 0.00000 -0.00050 -0.00050 1.86386 A26 1.54483 -0.00002 0.00000 -0.00133 -0.00133 1.54349 A27 1.86484 0.00000 0.00000 0.00059 0.00059 1.86544 A28 2.21839 0.00001 0.00000 0.00039 0.00039 2.21879 A29 1.90219 0.00002 0.00000 0.00036 0.00036 1.90255 A30 1.99468 -0.00002 0.00000 0.00007 0.00007 1.99475 A31 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A32 1.87964 -0.00001 0.00000 -0.00016 -0.00016 1.87948 A33 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A34 1.84433 0.00000 0.00000 -0.00014 -0.00014 1.84420 A35 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A36 1.90739 0.00000 0.00000 -0.00013 -0.00012 1.90726 A37 2.15580 0.00001 0.00000 0.00022 0.00022 2.15602 A38 1.96758 0.00000 0.00000 -0.00003 -0.00003 1.96756 A39 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A40 1.87967 -0.00001 0.00000 -0.00035 -0.00035 1.87932 A41 1.94904 -0.00001 0.00000 -0.00016 -0.00017 1.94887 A42 1.90738 0.00000 0.00000 -0.00009 -0.00009 1.90729 A43 1.84431 0.00000 0.00000 -0.00002 -0.00001 1.84430 A44 2.15585 0.00001 0.00000 -0.00010 -0.00010 2.15574 A45 1.86546 -0.00002 0.00000 -0.00004 -0.00004 1.86543 A46 1.86545 -0.00001 0.00000 0.00006 0.00006 1.86551 A47 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A48 1.91801 -0.00001 0.00000 -0.00018 -0.00018 1.91783 A49 1.91618 0.00000 0.00000 -0.00009 -0.00009 1.91609 A50 1.91798 -0.00001 0.00000 -0.00001 -0.00001 1.91797 A51 1.91616 0.00000 0.00000 0.00005 0.00005 1.91620 A52 1.92068 0.00002 0.00000 0.00021 0.00021 1.92090 A53 1.05726 -0.00001 0.00000 -0.00250 -0.00250 1.05476 A54 1.82370 0.00001 0.00000 -0.00035 -0.00035 1.82335 A55 1.82366 0.00001 0.00000 -0.00009 -0.00009 1.82357 D1 -1.13875 0.00000 0.00000 -0.00014 -0.00014 -1.13889 D2 -2.99680 0.00001 0.00000 0.00012 0.00012 -2.99668 D3 0.60001 0.00000 0.00000 0.00172 0.00172 0.60172 D4 1.76001 0.00000 0.00000 -0.00041 -0.00041 1.75960 D5 -0.09803 0.00001 0.00000 -0.00015 -0.00015 -0.09818 D6 -2.78441 0.00000 0.00000 0.00144 0.00144 -2.78297 D7 0.00012 0.00000 0.00000 -0.00067 -0.00067 -0.00055 D8 2.90004 0.00000 0.00000 -0.00027 -0.00027 2.89976 D9 -2.89992 0.00000 0.00000 -0.00040 -0.00040 -2.90032 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25651 0.00000 0.00000 0.00047 0.00047 -1.25603 D12 0.98635 0.00000 0.00000 0.00024 0.00024 0.98660 D13 3.02020 0.00002 0.00000 0.00077 0.00077 3.02097 D14 0.87080 -0.00001 0.00000 0.00052 0.00052 0.87132 D15 3.11366 0.00000 0.00000 0.00029 0.00029 3.11395 D16 -1.13568 0.00002 0.00000 0.00082 0.00082 -1.13487 D17 2.90733 0.00000 0.00000 0.00069 0.00069 2.90802 D18 -1.13300 0.00000 0.00000 0.00045 0.00046 -1.13254 D19 0.90085 0.00002 0.00000 0.00098 0.00098 0.90183 D20 -0.56827 0.00000 0.00000 -0.00198 -0.00198 -0.57025 D21 -2.74890 0.00000 0.00000 -0.00224 -0.00223 -2.75113 D22 1.53722 0.00000 0.00000 -0.00236 -0.00236 1.53486 D23 1.22262 0.00000 0.00000 -0.00069 -0.00069 1.22194 D24 -0.95801 0.00000 0.00000 -0.00094 -0.00093 -0.95894 D25 -2.95507 0.00000 0.00000 -0.00106 -0.00106 -2.95613 D26 3.01256 -0.00001 0.00000 -0.00049 -0.00049 3.01207 D27 0.83193 -0.00001 0.00000 -0.00074 -0.00074 0.83119 D28 -1.16514 -0.00001 0.00000 -0.00086 -0.00086 -1.16600 D29 1.13881 0.00000 0.00000 -0.00011 -0.00011 1.13870 D30 -1.75984 0.00000 0.00000 -0.00052 -0.00052 -1.76036 D31 2.99696 -0.00001 0.00000 -0.00099 -0.00099 2.99597 D32 0.09831 -0.00001 0.00000 -0.00140 -0.00140 0.09691 D33 -0.60028 0.00000 0.00000 -0.00018 -0.00018 -0.60046 D34 2.78426 0.00000 0.00000 -0.00059 -0.00059 2.78367 D35 -0.98640 0.00000 0.00000 -0.00002 -0.00002 -0.98641 D36 1.25645 0.00000 0.00000 -0.00019 -0.00019 1.25626 D37 -3.02025 -0.00002 0.00000 -0.00048 -0.00048 -3.02073 D38 -3.11371 0.00000 0.00000 0.00005 0.00005 -3.11367 D39 -0.87087 0.00001 0.00000 -0.00013 -0.00013 -0.87099 D40 1.13562 -0.00002 0.00000 -0.00042 -0.00042 1.13520 D41 1.13294 0.00000 0.00000 -0.00011 -0.00011 1.13283 D42 -2.90740 0.00001 0.00000 -0.00028 -0.00028 -2.90768 D43 -0.90092 -0.00002 0.00000 -0.00057 -0.00057 -0.90149 D44 2.74928 0.00000 0.00000 0.00007 0.00007 2.74935 D45 -1.53683 0.00000 0.00000 0.00015 0.00015 -1.53668 D46 0.56865 0.00000 0.00000 -0.00017 -0.00017 0.56848 D47 0.95807 0.00000 0.00000 0.00052 0.00052 0.95858 D48 2.95514 0.00000 0.00000 0.00059 0.00059 2.95574 D49 -1.22256 0.00000 0.00000 0.00027 0.00027 -1.22229 D50 -0.83196 0.00001 0.00000 0.00088 0.00088 -0.83108 D51 1.16512 0.00001 0.00000 0.00096 0.00096 1.16607 D52 -3.01259 0.00001 0.00000 0.00064 0.00064 -3.01195 D53 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D54 -1.76668 0.00002 0.00000 0.00196 0.00196 -1.76472 D55 2.00890 0.00001 0.00000 0.00056 0.00056 2.00946 D56 1.76622 -0.00002 0.00000 0.00066 0.00066 1.76688 D57 -0.00048 0.00000 0.00000 0.00267 0.00267 0.00220 D58 -2.50808 -0.00001 0.00000 0.00128 0.00128 -2.50680 D59 -2.00877 -0.00001 0.00000 -0.00130 -0.00130 -2.01007 D60 2.50772 0.00002 0.00000 0.00071 0.00071 2.50844 D61 0.00012 0.00000 0.00000 -0.00068 -0.00068 -0.00056 D62 -1.90934 -0.00001 0.00000 -0.00124 -0.00124 -1.91058 D63 2.69629 0.00002 0.00000 -0.00186 -0.00185 2.69444 D64 0.09903 0.00000 0.00000 -0.00016 -0.00016 0.09887 D65 1.90936 0.00001 0.00000 0.00117 0.00117 1.91052 D66 -0.09922 0.00000 0.00000 0.00126 0.00126 -0.09796 D67 -2.69595 -0.00002 0.00000 -0.00006 -0.00006 -2.69601 D68 -1.77388 0.00001 0.00000 0.00249 0.00249 -1.77139 D69 2.48961 0.00001 0.00000 0.00244 0.00244 2.49206 D70 0.41747 0.00001 0.00000 0.00275 0.00275 0.42022 D71 -0.00020 0.00000 0.00000 0.00116 0.00116 0.00096 D72 2.15924 0.00001 0.00000 0.00186 0.00186 2.16110 D73 -2.08976 0.00001 0.00000 0.00168 0.00168 -2.08807 D74 -2.15965 -0.00001 0.00000 0.00050 0.00049 -2.15915 D75 -0.00021 0.00000 0.00000 0.00119 0.00119 0.00099 D76 2.03398 0.00000 0.00000 0.00102 0.00102 2.03500 D77 2.08932 -0.00001 0.00000 0.00082 0.00082 2.09014 D78 -2.03442 0.00000 0.00000 0.00151 0.00152 -2.03291 D79 -0.00023 0.00000 0.00000 0.00134 0.00134 0.00111 D80 -0.45144 -0.00001 0.00000 -0.00327 -0.00327 -0.45470 D81 1.27084 -0.00001 0.00000 -0.00362 -0.00362 1.26722 D82 1.77419 -0.00001 0.00000 -0.00424 -0.00424 1.76995 D83 -0.41715 -0.00001 0.00000 -0.00456 -0.00456 -0.42171 D84 -2.48928 -0.00001 0.00000 -0.00435 -0.00435 -2.49362 D85 0.45130 0.00001 0.00000 0.00407 0.00407 0.45536 D86 -1.27105 0.00001 0.00000 0.00486 0.00486 -1.26619 D87 0.15875 0.00000 0.00000 -0.00136 -0.00136 0.15739 D88 -1.92701 0.00002 0.00000 -0.00125 -0.00125 -1.92827 D89 2.24130 0.00000 0.00000 -0.00135 -0.00135 2.23995 D90 -0.15868 0.00000 0.00000 0.00094 0.00094 -0.15774 D91 1.92711 -0.00002 0.00000 0.00073 0.00073 1.92783 D92 -2.24124 0.00000 0.00000 0.00101 0.00101 -2.24023 D93 0.48151 -0.00001 0.00000 0.00131 0.00131 0.48283 D94 1.57737 -0.00001 0.00000 -0.00136 -0.00136 1.57600 D95 -1.57738 0.00001 0.00000 0.00142 0.00142 -1.57597 D96 -0.48153 0.00001 0.00000 -0.00126 -0.00126 -0.48279 D97 2.59368 0.00000 0.00000 0.00123 0.00123 2.59491 D98 -2.59365 0.00000 0.00000 -0.00145 -0.00145 -2.59510 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006741 0.001800 NO RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-4.017052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118284 -0.703538 -0.657429 2 6 0 -1.175598 -1.364265 0.115670 3 6 0 -1.176530 1.364790 0.117122 4 6 0 -2.118419 0.704219 -0.656844 5 1 0 -2.683750 -1.243808 -1.414223 6 1 0 -2.684007 1.244973 -1.413220 7 6 0 0.739467 -0.694570 -0.998151 8 1 0 0.460036 -1.344017 -1.810989 9 6 0 0.740193 0.694645 -0.998051 10 1 0 0.459814 1.345059 -1.809719 11 1 0 -1.074136 2.444962 0.023289 12 1 0 -1.073371 -2.444429 0.021463 13 6 0 -0.729510 0.778875 1.440867 14 1 0 0.253522 1.183103 1.706347 15 1 0 -1.418681 1.141487 2.216199 16 6 0 -0.729691 -0.779283 1.440312 17 1 0 0.252975 -1.183888 1.706473 18 1 0 -1.419787 -1.142306 2.214602 19 8 0 1.823362 1.147666 -0.248776 20 8 0 1.822929 -1.148327 -0.249314 21 6 0 2.431913 -0.000629 0.334721 22 1 0 2.265134 -0.000776 1.420645 23 1 0 3.508525 -0.000724 0.119047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386687 0.000000 3 C 2.401002 2.729055 0.000000 4 C 1.407757 2.400899 1.386554 0.000000 5 H 1.088293 2.151652 3.379572 2.165186 0.000000 6 H 2.165169 3.379486 2.151462 1.088305 2.488781 7 C 2.878005 2.314425 3.025861 3.200096 3.491875 8 H 2.896316 2.527395 3.705886 3.489377 3.170308 9 C 3.200285 3.024853 2.316576 2.878919 3.956537 10 H 3.488712 3.704340 2.527988 2.896046 4.091533 11 H 3.386248 3.811698 1.089065 2.140863 4.273678 12 H 2.140897 1.089073 3.811816 3.386180 2.469009 13 C 2.920460 2.558943 1.515065 2.516949 4.007722 14 H 3.843477 3.325916 2.145623 3.382323 4.924979 15 H 3.485872 3.278735 2.124765 2.989183 4.524378 16 C 2.516833 1.515162 2.558817 2.920173 3.490344 17 H 3.382549 2.145696 3.326451 3.843660 4.285637 18 H 2.988140 2.124714 3.277824 3.484673 3.843993 19 O 4.373845 3.928915 3.029913 3.987580 5.233686 20 O 3.987174 3.028367 3.930239 4.374041 4.655780 21 C 4.709855 3.862851 3.864269 4.710152 5.547459 22 H 4.901695 3.924372 3.925429 4.901889 5.837213 23 H 5.723447 4.878552 4.879997 5.723762 6.499265 6 7 8 9 10 6 H 0.000000 7 C 3.956549 0.000000 8 H 4.092199 1.077298 0.000000 9 C 3.492902 1.389215 2.212578 0.000000 10 H 3.170305 2.212902 2.689077 1.077245 0.000000 11 H 2.468850 3.766850 4.480472 2.720024 2.631104 12 H 4.273657 2.718088 2.630613 3.765928 4.479298 13 C 3.490432 3.205892 4.061559 2.848761 3.507330 14 H 4.285394 3.328079 4.335971 2.790915 3.525835 15 H 3.845054 4.284945 5.091714 3.897666 4.447269 16 C 4.007444 2.848105 3.507896 3.206031 4.060844 17 H 4.925212 2.791253 3.527188 3.328771 4.336123 18 H 4.523102 3.896746 4.447450 4.284979 5.090683 19 O 4.656368 2.264999 3.241551 1.392801 2.082011 20 O 5.234026 1.393033 2.081971 2.264834 3.241901 21 C 5.547923 2.263288 3.208904 2.263096 3.209155 22 H 5.837523 2.942717 3.937783 2.942643 3.937729 23 H 6.499774 3.065491 3.850035 3.065145 3.850444 11 12 13 14 15 11 H 0.000000 12 H 4.889392 0.000000 13 C 2.214529 3.538734 0.000000 14 H 2.487499 4.214080 1.095551 0.000000 15 H 2.574221 4.218400 1.098901 1.748697 0.000000 16 C 3.538694 2.214489 1.558158 2.210981 2.183132 17 H 4.214604 2.487452 2.210942 2.366990 2.908887 18 H 4.217799 2.573983 2.183137 2.909607 2.283794 19 O 3.186297 4.622471 3.083513 2.507620 4.072711 20 O 4.623746 3.184612 3.617425 3.423918 4.672262 21 C 4.286057 4.284542 3.438863 2.833366 4.435252 22 H 4.368634 4.367467 3.094537 2.351548 3.938040 23 H 5.195318 5.193746 4.507319 3.809988 5.475404 16 17 18 19 20 16 C 0.000000 17 H 1.095527 0.000000 18 H 1.098883 1.748730 0.000000 19 O 3.617212 3.424216 4.672281 0.000000 20 O 3.083326 2.508211 4.072607 2.295993 0.000000 21 C 3.438658 2.833650 4.435422 1.424564 1.424489 22 H 3.094420 2.351645 3.938540 2.073897 2.073929 23 H 4.507147 3.810302 5.475657 2.072166 2.072177 21 22 23 21 C 0.000000 22 H 1.098656 0.000000 23 H 1.098003 1.800050 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109276 -0.704914 -0.726342 2 6 0 -1.193105 -1.364483 0.078952 3 6 0 -1.194899 1.364571 0.077370 4 6 0 -2.109851 0.702842 -0.727310 5 1 0 -2.648638 -1.246197 -1.501250 6 1 0 -2.649670 1.242583 -1.502993 7 6 0 0.758368 -0.695360 -0.970137 8 1 0 0.506807 -1.345786 -1.791255 9 6 0 0.758676 0.693854 -0.971540 10 1 0 0.505741 1.343290 -1.792950 11 1 0 -1.089709 2.444675 -0.014130 12 1 0 -1.087426 -2.444715 -0.010553 13 6 0 -0.792773 0.780248 1.416133 14 1 0 0.180589 1.185093 1.714294 15 1 0 -1.507903 1.143473 2.167291 16 6 0 -0.792470 -0.777910 1.417286 17 1 0 0.180743 -1.181896 1.717004 18 1 0 -1.508274 -1.140321 2.168170 19 8 0 1.815724 1.148053 -0.186526 20 8 0 1.815994 -1.147939 -0.184554 21 6 0 2.404516 0.000598 0.418499 22 1 0 2.201072 0.001578 1.498154 23 1 0 3.487813 0.000629 0.239395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100560 1.0126839 0.9486177 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 650.5212603520 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000493 0.000193 -0.000115 Ang= 0.06 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) = -500.488668907 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.000025993 0.000007190 0.000002578 2 6 -0.000022394 0.000017730 0.000007744 3 6 0.000045149 -0.000000212 -0.000010134 4 6 -0.000029279 -0.000015528 -0.000010489 5 1 0.000001243 -0.000000100 -0.000002228 6 1 -0.000001095 -0.000001800 0.000000362 7 6 0.000047629 -0.000025746 -0.000002257 8 1 -0.000009585 -0.000002518 0.000009265 9 6 -0.000051295 0.000033115 0.000030683 10 1 0.000014436 0.000002421 -0.000011709 11 1 -0.000011633 0.000002004 0.000001501 12 1 0.000007078 0.000001438 -0.000009907 13 6 -0.000007566 0.000003384 0.000022712 14 1 0.000004961 0.000004778 -0.000012964 15 1 0.000004102 -0.000002250 0.000000109 16 6 -0.000006004 -0.000008271 0.000001137 17 1 0.000014800 -0.000006285 -0.000006671 18 1 0.000002838 0.000000885 0.000002310 19 8 0.000024482 -0.000053973 0.000013370 20 8 0.000003629 0.000050595 0.000020661 21 6 -0.000045033 -0.000003231 -0.000039798 22 1 -0.000011419 0.000000053 -0.000002542 23 1 -0.000001037 -0.000003678 -0.000003732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053973 RMS 0.000019083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047095 RMS 0.000006990 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 --- -0.03925 0.00061 0.00119 0.00210 0.00368 Eigenvalues --- 0.00512 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01978 0.02291 0.02353 0.02510 Eigenvalues --- 0.02901 0.03108 0.03312 0.03321 0.03726 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06153 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15479 0.16202 Eigenvalues --- 0.16906 0.18893 0.23009 0.23905 0.25518 Eigenvalues --- 0.26021 0.27564 0.28224 0.29804 0.30385 Eigenvalues --- 0.30981 0.32066 0.33288 0.33982 0.35165 Eigenvalues --- 0.35185 0.36041 0.36145 0.38805 0.38926 Eigenvalues --- 0.40706 0.40978 0.43197 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56877 0.56131 -0.17301 0.17017 0.14965 D67 R13 D56 D54 D3 1 -0.14692 -0.13147 -0.11751 0.11408 -0.10679 RFO step: Lambda0=1.013100330D-08 Lambda=-3.01103049D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068397 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62046 -0.00001 0.00000 -0.00033 -0.00033 2.62013 R2 2.66028 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R4 4.37363 -0.00001 0.00000 0.00496 0.00496 4.37859 R5 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R6 2.86324 -0.00001 0.00000 -0.00021 -0.00021 2.86303 R7 2.62021 0.00002 0.00000 0.00028 0.00028 2.62049 R8 4.37770 -0.00001 0.00000 -0.00472 -0.00472 4.37298 R9 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R10 2.86306 0.00001 0.00000 0.00022 0.00022 2.86328 R11 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R12 2.03580 0.00000 0.00000 -0.00012 -0.00012 2.03567 R13 2.62524 0.00000 0.00000 0.00000 0.00000 2.62523 R14 2.63245 -0.00002 0.00000 -0.00056 -0.00056 2.63189 R15 2.03570 0.00001 0.00000 0.00012 0.00012 2.03582 R16 2.63201 -0.00001 0.00000 0.00050 0.00050 2.63251 R17 2.07029 0.00000 0.00000 -0.00004 -0.00004 2.07025 R18 2.07662 0.00000 0.00000 -0.00005 -0.00005 2.07658 R19 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R20 4.44378 0.00000 0.00000 0.00070 0.00070 4.44448 R21 2.07025 0.00000 0.00000 0.00007 0.00007 2.07032 R22 2.07659 0.00000 0.00000 0.00004 0.00004 2.07662 R23 4.44397 -0.00001 0.00000 0.00042 0.00042 4.44439 R24 2.69204 -0.00004 0.00000 -0.00030 -0.00030 2.69173 R25 2.69189 -0.00005 0.00000 0.00004 0.00004 2.69193 R26 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07615 R27 2.07492 0.00000 0.00000 0.00002 0.00002 2.07494 A1 2.06725 0.00001 0.00000 0.00036 0.00036 2.06761 A2 2.09945 0.00000 0.00000 -0.00016 -0.00016 2.09929 A3 2.09056 0.00000 0.00000 -0.00005 -0.00005 2.09051 A4 1.72777 0.00000 0.00000 -0.00101 -0.00101 1.72676 A5 2.08078 0.00000 0.00000 0.00016 0.00016 2.08094 A6 2.09846 0.00001 0.00000 0.00057 0.00057 2.09903 A7 1.73928 -0.00001 0.00000 -0.00012 -0.00012 1.73917 A8 1.63635 0.00000 0.00000 -0.00108 -0.00108 1.63527 A9 2.01632 0.00000 0.00000 0.00026 0.00026 2.01657 A10 1.72696 0.00000 0.00000 0.00094 0.00094 1.72790 A11 2.08093 0.00000 0.00000 -0.00021 -0.00021 2.08072 A12 2.09890 0.00000 0.00000 -0.00045 -0.00046 2.09844 A13 1.73924 0.00000 0.00000 0.00002 0.00002 1.73926 A14 1.63545 0.00000 0.00000 0.00103 0.00103 1.63647 A15 2.01651 0.00000 0.00000 -0.00022 -0.00022 2.01630 A16 2.06755 -0.00001 0.00000 -0.00036 -0.00036 2.06719 A17 2.09052 0.00000 0.00000 0.00006 0.00006 2.09057 A18 2.09932 0.00001 0.00000 0.00016 0.00016 2.09948 A19 1.54484 -0.00001 0.00000 -0.00169 -0.00169 1.54316 A20 1.86477 0.00000 0.00000 -0.00110 -0.00110 1.86367 A21 1.86566 0.00001 0.00000 -0.00029 -0.00029 1.86537 A22 2.21810 0.00000 0.00000 0.00090 0.00089 2.21899 A23 1.99431 0.00000 0.00000 0.00054 0.00054 1.99485 A24 1.90211 0.00000 0.00000 0.00051 0.00051 1.90262 A25 1.86386 0.00000 0.00000 0.00108 0.00108 1.86494 A26 1.54349 0.00000 0.00000 0.00156 0.00156 1.54505 A27 1.86544 0.00001 0.00000 0.00027 0.00027 1.86571 A28 2.21879 0.00000 0.00000 -0.00075 -0.00075 2.21804 A29 1.90255 -0.00002 0.00000 -0.00056 -0.00056 1.90199 A30 1.99475 0.00001 0.00000 -0.00052 -0.00052 1.99423 A31 1.91111 -0.00001 0.00000 -0.00001 -0.00001 1.91109 A32 1.87948 0.00000 0.00000 -0.00016 -0.00016 1.87932 A33 1.96750 0.00000 0.00000 0.00005 0.00005 1.96755 A34 1.84420 0.00000 0.00000 0.00012 0.00012 1.84432 A35 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A36 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A37 2.15602 -0.00001 0.00000 -0.00022 -0.00022 2.15579 A38 1.96756 0.00000 0.00000 -0.00007 -0.00007 1.96748 A39 1.91112 0.00000 0.00000 -0.00001 -0.00001 1.91111 A40 1.87932 0.00000 0.00000 0.00020 0.00020 1.87952 A41 1.94887 0.00000 0.00000 0.00004 0.00004 1.94891 A42 1.90729 0.00000 0.00000 -0.00003 -0.00003 1.90726 A43 1.84430 0.00000 0.00000 -0.00012 -0.00012 1.84418 A44 2.15574 -0.00001 0.00000 0.00035 0.00035 2.15609 A45 1.86543 0.00001 0.00000 0.00013 0.00013 1.86556 A46 1.86551 0.00000 0.00000 -0.00007 -0.00007 1.86544 A47 1.87432 0.00001 0.00000 0.00004 0.00004 1.87436 A48 1.91783 0.00000 0.00000 0.00015 0.00015 1.91798 A49 1.91609 0.00000 0.00000 0.00013 0.00013 1.91623 A50 1.91797 0.00000 0.00000 -0.00018 -0.00018 1.91779 A51 1.91620 0.00000 0.00000 -0.00013 -0.00013 1.91607 A52 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A53 1.05476 0.00001 0.00000 -0.00013 -0.00013 1.05464 A54 1.82335 0.00000 0.00000 0.00006 0.00006 1.82341 A55 1.82357 0.00000 0.00000 -0.00041 -0.00041 1.82316 D1 -1.13889 -0.00001 0.00000 0.00017 0.00017 -1.13872 D2 -2.99668 0.00000 0.00000 0.00090 0.00090 -2.99578 D3 0.60172 0.00000 0.00000 -0.00159 -0.00159 0.60013 D4 1.75960 0.00000 0.00000 0.00084 0.00084 1.76045 D5 -0.09818 0.00000 0.00000 0.00157 0.00157 -0.09661 D6 -2.78297 0.00000 0.00000 -0.00092 -0.00092 -2.78389 D7 -0.00055 0.00001 0.00000 0.00134 0.00134 0.00079 D8 2.89976 0.00000 0.00000 0.00068 0.00068 2.90044 D9 -2.90032 0.00000 0.00000 0.00069 0.00069 -2.89963 D10 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D11 -1.25603 0.00000 0.00000 -0.00029 -0.00029 -1.25632 D12 0.98660 0.00000 0.00000 -0.00018 -0.00018 0.98641 D13 3.02097 0.00000 0.00000 -0.00028 -0.00028 3.02069 D14 0.87132 0.00000 0.00000 -0.00046 -0.00046 0.87086 D15 3.11395 0.00000 0.00000 -0.00035 -0.00035 3.11360 D16 -1.13487 -0.00001 0.00000 -0.00045 -0.00045 -1.13531 D17 2.90802 -0.00001 0.00000 -0.00046 -0.00046 2.90756 D18 -1.13254 -0.00001 0.00000 -0.00035 -0.00035 -1.13289 D19 0.90183 -0.00001 0.00000 -0.00044 -0.00044 0.90138 D20 -0.57025 0.00000 0.00000 0.00213 0.00213 -0.56812 D21 -2.75113 0.00000 0.00000 0.00214 0.00214 -2.74899 D22 1.53486 0.00000 0.00000 0.00218 0.00218 1.53705 D23 1.22194 0.00000 0.00000 0.00040 0.00040 1.22234 D24 -0.95894 0.00000 0.00000 0.00041 0.00041 -0.95853 D25 -2.95613 0.00000 0.00000 0.00045 0.00045 -2.95569 D26 3.01207 0.00000 0.00000 -0.00024 -0.00024 3.01183 D27 0.83119 0.00000 0.00000 -0.00023 -0.00023 0.83096 D28 -1.16600 0.00000 0.00000 -0.00019 -0.00019 -1.16619 D29 1.13870 0.00000 0.00000 0.00025 0.00025 1.13894 D30 -1.76036 0.00000 0.00000 0.00093 0.00093 -1.75943 D31 2.99597 0.00000 0.00000 0.00079 0.00079 2.99676 D32 0.09691 0.00000 0.00000 0.00147 0.00147 0.09838 D33 -0.60046 0.00000 0.00000 -0.00144 -0.00143 -0.60189 D34 2.78367 0.00000 0.00000 -0.00075 -0.00075 2.78292 D35 -0.98641 0.00000 0.00000 -0.00022 -0.00022 -0.98664 D36 1.25626 0.00000 0.00000 -0.00023 -0.00023 1.25603 D37 -3.02073 0.00001 0.00000 -0.00024 -0.00024 -3.02098 D38 -3.11367 0.00000 0.00000 -0.00029 -0.00029 -3.11396 D39 -0.87099 0.00000 0.00000 -0.00030 -0.00030 -0.87129 D40 1.13520 0.00001 0.00000 -0.00031 -0.00031 1.13489 D41 1.13283 0.00000 0.00000 -0.00030 -0.00030 1.13253 D42 -2.90768 0.00000 0.00000 -0.00031 -0.00030 -2.90799 D43 -0.90149 0.00001 0.00000 -0.00032 -0.00032 -0.90181 D44 2.74935 0.00000 0.00000 0.00198 0.00198 2.75133 D45 -1.53668 0.00000 0.00000 0.00203 0.00203 -1.53466 D46 0.56848 0.00000 0.00000 0.00198 0.00198 0.57046 D47 0.95858 0.00000 0.00000 0.00034 0.00034 0.95892 D48 2.95574 0.00000 0.00000 0.00038 0.00038 2.95612 D49 -1.22229 0.00000 0.00000 0.00034 0.00034 -1.22194 D50 -0.83108 0.00000 0.00000 -0.00016 -0.00016 -0.83125 D51 1.16607 0.00000 0.00000 -0.00012 -0.00012 1.16595 D52 -3.01195 0.00000 0.00000 -0.00016 -0.00016 -3.01211 D53 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D54 -1.76472 0.00000 0.00000 -0.00254 -0.00254 -1.76726 D55 2.00946 0.00001 0.00000 0.00070 0.00070 2.01016 D56 1.76688 -0.00001 0.00000 -0.00266 -0.00266 1.76422 D57 0.00220 -0.00001 0.00000 -0.00530 -0.00530 -0.00310 D58 -2.50680 0.00000 0.00000 -0.00206 -0.00206 -2.50886 D59 -2.01007 0.00000 0.00000 0.00076 0.00076 -2.00931 D60 2.50844 -0.00001 0.00000 -0.00188 -0.00188 2.50656 D61 -0.00056 0.00001 0.00000 0.00136 0.00136 0.00080 D62 -1.91058 0.00000 0.00000 -0.00008 -0.00008 -1.91066 D63 2.69444 0.00000 0.00000 0.00182 0.00182 2.69625 D64 0.09887 -0.00001 0.00000 -0.00126 -0.00126 0.09760 D65 1.91052 0.00000 0.00000 0.00022 0.00022 1.91074 D66 -0.09796 0.00000 0.00000 -0.00091 -0.00091 -0.09887 D67 -2.69601 0.00001 0.00000 0.00196 0.00196 -2.69404 D68 -1.77139 0.00000 0.00000 0.00167 0.00167 -1.76971 D69 2.49206 0.00000 0.00000 0.00181 0.00181 2.49386 D70 0.42022 0.00000 0.00000 0.00171 0.00171 0.42193 D71 0.00096 0.00000 0.00000 -0.00220 -0.00220 -0.00125 D72 2.16110 -0.00001 0.00000 -0.00224 -0.00224 2.15886 D73 -2.08807 0.00000 0.00000 -0.00239 -0.00239 -2.09046 D74 -2.15915 0.00001 0.00000 -0.00220 -0.00220 -2.16136 D75 0.00099 0.00000 0.00000 -0.00224 -0.00224 -0.00126 D76 2.03500 0.00000 0.00000 -0.00239 -0.00239 2.03262 D77 2.09014 0.00000 0.00000 -0.00236 -0.00236 2.08778 D78 -2.03291 0.00000 0.00000 -0.00239 -0.00239 -2.03530 D79 0.00111 0.00000 0.00000 -0.00254 -0.00254 -0.00143 D80 -0.45470 0.00000 0.00000 -0.00074 -0.00074 -0.45544 D81 1.26722 0.00000 0.00000 -0.00126 -0.00126 1.26596 D82 1.76995 0.00000 0.00000 0.00164 0.00164 1.77159 D83 -0.42171 0.00000 0.00000 0.00171 0.00171 -0.42000 D84 -2.49362 0.00000 0.00000 0.00180 0.00180 -2.49182 D85 0.45536 0.00000 0.00000 -0.00078 -0.00078 0.45459 D86 -1.26619 0.00000 0.00000 -0.00104 -0.00104 -1.26722 D87 0.15739 0.00000 0.00000 0.00014 0.00014 0.15753 D88 -1.92827 0.00000 0.00000 0.00025 0.00025 -1.92802 D89 2.23995 0.00000 0.00000 0.00008 0.00008 2.24003 D90 -0.15774 0.00000 0.00000 0.00070 0.00070 -0.15704 D91 1.92783 0.00001 0.00000 0.00080 0.00080 1.92863 D92 -2.24023 0.00000 0.00000 0.00059 0.00059 -2.23964 D93 0.48283 0.00000 0.00000 0.00005 0.00005 0.48288 D94 1.57600 0.00001 0.00000 -0.00013 -0.00013 1.57587 D95 -1.57597 -0.00001 0.00000 0.00003 0.00003 -1.57594 D96 -0.48279 0.00000 0.00000 -0.00016 -0.00016 -0.48295 D97 2.59491 0.00000 0.00000 0.00031 0.00031 2.59522 D98 -2.59510 0.00001 0.00000 0.00012 0.00012 -2.59497 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002786 0.001800 NO RMS Displacement 0.000684 0.001200 YES Predicted change in Energy=-1.454875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118590 -0.703434 -0.657298 2 6 0 -1.177072 -1.364736 0.116422 3 6 0 -1.175200 1.364305 0.116421 4 6 0 -2.118116 0.704322 -0.657061 5 1 0 -2.684241 -1.243602 -1.414049 6 1 0 -2.683388 1.245177 -1.413578 7 6 0 0.740201 -0.694117 -0.998499 8 1 0 0.459467 -1.344116 -1.810361 9 6 0 0.739498 0.695096 -0.997605 10 1 0 0.460402 1.345080 -1.810142 11 1 0 -1.072768 2.444512 0.022894 12 1 0 -1.074839 -2.444856 0.021814 13 6 0 -0.729583 0.778448 1.440800 14 1 0 0.253140 1.182701 1.707300 15 1 0 -1.419703 1.141161 2.215206 16 6 0 -0.729724 -0.779727 1.440436 17 1 0 0.253278 -1.184329 1.705519 18 1 0 -1.418827 -1.142644 2.215688 19 8 0 1.823079 1.148150 -0.248458 20 8 0 1.823154 -1.147761 -0.249412 21 6 0 2.431970 0.000037 0.334649 22 1 0 2.265424 -0.000528 1.420603 23 1 0 3.508548 0.000081 0.118753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386513 0.000000 3 C 2.400869 2.729042 0.000000 4 C 1.407756 2.401008 1.386703 0.000000 5 H 1.088308 2.151412 3.379457 2.165164 0.000000 6 H 2.165189 3.379576 2.151679 1.088290 2.488780 7 C 2.879095 2.317048 3.024716 3.200341 3.493053 8 H 2.895929 2.528078 3.704075 3.488571 3.170185 9 C 3.200057 3.026087 2.314080 2.877849 3.956510 10 H 3.489507 3.706221 2.527292 2.896363 4.092303 11 H 3.386144 3.811823 1.089076 2.140877 4.273621 12 H 2.140832 1.089064 3.811657 3.386239 2.468783 13 C 2.920159 2.558801 1.515183 2.516851 4.007435 14 H 3.843687 3.326535 2.145700 3.382588 4.925239 15 H 3.484574 3.277695 2.124728 2.988064 4.523013 16 C 2.516994 1.515048 2.558972 2.920536 3.490474 17 H 3.382296 2.145619 3.325856 3.843475 4.285352 18 H 2.989419 2.124780 3.278882 3.486112 3.845316 19 O 4.374045 3.930476 3.028124 3.987098 5.234025 20 O 3.987623 3.030226 3.928668 4.373785 4.656412 21 C 4.710247 3.864636 3.862710 4.709860 5.547990 22 H 4.902175 3.925905 3.924481 4.901930 5.837779 23 H 5.723799 4.880345 4.878382 5.723390 6.499760 6 7 8 9 10 6 H 0.000000 7 C 3.956528 0.000000 8 H 4.091383 1.077232 0.000000 9 C 3.491672 1.389213 2.213001 0.000000 10 H 3.170277 2.212550 2.689196 1.077308 0.000000 11 H 2.468998 3.765779 4.479093 2.717754 2.630471 12 H 4.273655 2.720385 2.631082 3.767006 4.480697 13 C 3.490367 3.206071 4.060685 2.847976 3.507956 14 H 4.285671 3.328817 4.336048 2.791203 3.527282 15 H 3.843929 4.285012 5.090488 3.896572 4.447448 16 C 4.007797 2.848932 3.507192 3.205895 4.061707 17 H 4.924965 2.790899 3.525544 3.327991 4.335976 18 H 4.524641 3.897893 4.447207 4.284963 5.091913 19 O 4.655659 2.264759 3.241970 1.393064 2.081953 20 O 5.233579 1.392735 2.082008 2.264999 3.241486 21 C 5.547392 2.263010 3.209140 2.263287 3.208793 22 H 5.837388 2.942690 3.937745 2.942799 3.937826 23 H 6.499106 3.064949 3.850356 3.065443 3.849787 11 12 13 14 15 11 H 0.000000 12 H 4.889368 0.000000 13 C 2.214498 3.538702 0.000000 14 H 2.487453 4.214684 1.095531 0.000000 15 H 2.573969 4.217750 1.098877 1.748742 0.000000 16 C 3.538760 2.214554 1.558175 2.210963 2.183151 17 H 4.214038 2.487506 2.211015 2.367031 2.909734 18 H 4.218505 2.574328 2.183141 2.908807 2.283805 19 O 3.184355 4.623924 3.083238 2.508165 4.072508 20 O 4.622222 3.186594 3.617121 3.424137 4.672218 21 C 4.284371 4.286382 3.438737 2.833755 4.435543 22 H 4.367532 4.369062 3.094718 2.351916 3.938909 23 H 5.193544 5.195628 4.507263 3.810480 5.475841 16 17 18 19 20 16 C 0.000000 17 H 1.095566 0.000000 18 H 1.098902 1.748698 0.000000 19 O 3.617441 3.423852 4.672227 0.000000 20 O 3.083540 2.507509 4.072736 2.295911 0.000000 21 C 3.439056 2.833497 4.435388 1.424404 1.424508 22 H 3.094908 2.351870 3.938311 2.073860 2.073812 23 H 4.507538 3.810175 5.475581 2.072128 2.072110 21 22 23 21 C 0.000000 22 H 1.098651 0.000000 23 H 1.098013 1.800048 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109937 -0.702474 -0.727527 2 6 0 -1.195282 -1.364579 0.077111 3 6 0 -1.192836 1.364462 0.079242 4 6 0 -2.109175 0.705281 -0.726208 5 1 0 -2.649769 -1.241940 -1.503396 6 1 0 -2.648407 1.246838 -1.501011 7 6 0 0.758764 -0.693576 -0.971780 8 1 0 0.505530 -1.342899 -1.793170 9 6 0 0.758325 0.695635 -0.969857 10 1 0 0.507023 1.346296 -1.790881 11 1 0 -1.087070 2.444714 -0.009947 12 1 0 -1.090134 -2.444651 -0.014801 13 6 0 -0.792417 0.777506 1.417497 14 1 0 0.180810 1.181326 1.717408 15 1 0 -1.508272 1.139800 2.168380 16 6 0 -0.792874 -0.780668 1.415949 17 1 0 0.180509 -1.185702 1.713839 18 1 0 -1.507894 -1.144004 2.167161 19 8 0 1.816028 1.147872 -0.184127 20 8 0 1.815651 -1.148038 -0.186817 21 6 0 2.404595 -0.000823 0.418382 22 1 0 2.201394 -0.002163 1.498077 23 1 0 3.487863 -0.000871 0.239043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100814 1.0126695 0.9486090 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 650.5227529260 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000949 0.000001 0.000222 Ang= -0.11 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) = -500.488668854 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 -0.000043237 0.000011555 -0.000011147 2 6 0.000057059 -0.000012705 -0.000012056 3 6 -0.000041008 -0.000013760 0.000012661 4 6 0.000037705 0.000001186 0.000009215 5 1 -0.000001356 0.000001852 0.000001376 6 1 0.000002077 0.000000863 -0.000002424 7 6 -0.000076147 -0.000017744 0.000027491 8 1 0.000018182 -0.000000160 -0.000016914 9 6 0.000068039 0.000007127 -0.000020314 10 1 -0.000016279 -0.000000276 0.000013360 11 1 0.000011284 -0.000002216 -0.000008619 12 1 -0.000016118 -0.000002907 0.000007632 13 6 -0.000000513 0.000004477 -0.000008696 14 1 0.000012023 0.000002965 -0.000005249 15 1 0.000000734 0.000000183 0.000002281 16 6 -0.000003058 0.000003023 0.000023597 17 1 -0.000001998 -0.000000890 -0.000016052 18 1 0.000003407 0.000001761 -0.000000255 19 8 -0.000011277 -0.000008774 0.000008504 20 8 0.000018817 0.000014021 -0.000002780 21 6 -0.000010150 0.000004986 -0.000006024 22 1 -0.000008215 0.000000075 0.000004842 23 1 0.000000027 0.000005357 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076147 RMS 0.000019056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028558 RMS 0.000005266 Search for a saddle point. Step number 7 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 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03900 0.00078 0.00120 0.00218 0.00464 Eigenvalues --- 0.00516 0.01369 0.01410 0.01471 0.01492 Eigenvalues --- 0.01791 0.01985 0.02297 0.02351 0.02522 Eigenvalues --- 0.02900 0.03113 0.03311 0.03332 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05289 0.05447 0.05459 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08878 0.09345 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15482 0.16205 Eigenvalues --- 0.16907 0.18909 0.23041 0.23908 0.25523 Eigenvalues --- 0.26021 0.27569 0.28225 0.29805 0.30385 Eigenvalues --- 0.30981 0.32067 0.33292 0.33991 0.35165 Eigenvalues --- 0.35186 0.36041 0.36145 0.38807 0.38926 Eigenvalues --- 0.40716 0.40982 0.43197 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56540 0.56465 -0.17138 0.17131 -0.14964 D63 R13 D56 D54 D3 1 0.14963 -0.13127 -0.11571 0.11538 -0.10623 RFO step: Lambda0=1.747025868D-09 Lambda=-2.88460208D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059827 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R4 4.37859 -0.00001 0.00000 -0.00291 -0.00291 4.37568 R5 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R6 2.86303 0.00001 0.00000 0.00014 0.00014 2.86317 R7 2.62049 -0.00002 0.00000 -0.00018 -0.00018 2.62031 R8 4.37298 0.00000 0.00000 0.00311 0.00311 4.37609 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R11 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R12 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R13 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R14 2.63189 0.00001 0.00000 0.00031 0.00031 2.63220 R15 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R16 2.63251 -0.00001 0.00000 -0.00031 -0.00031 2.63219 R17 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R18 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R19 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R20 4.44448 -0.00001 0.00000 -0.00373 -0.00373 4.44075 R21 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R22 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07660 R23 4.44439 0.00000 0.00000 -0.00315 -0.00315 4.44124 R24 2.69173 -0.00001 0.00000 0.00006 0.00006 2.69179 R25 2.69193 0.00000 0.00000 -0.00015 -0.00015 2.69178 R26 2.07615 0.00000 0.00000 0.00003 0.00003 2.07618 R27 2.07494 0.00000 0.00000 -0.00003 -0.00003 2.07491 A1 2.06761 -0.00001 0.00000 -0.00021 -0.00021 2.06740 A2 2.09929 0.00001 0.00000 0.00010 0.00010 2.09939 A3 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A4 1.72676 0.00000 0.00000 0.00063 0.00063 1.72739 A5 2.08094 0.00000 0.00000 -0.00011 -0.00011 2.08083 A6 2.09903 0.00000 0.00000 -0.00029 -0.00030 2.09873 A7 1.73917 0.00001 0.00000 0.00004 0.00004 1.73920 A8 1.63527 0.00000 0.00000 0.00059 0.00059 1.63586 A9 2.01657 0.00000 0.00000 -0.00015 -0.00015 2.01642 A10 1.72790 0.00000 0.00000 -0.00057 -0.00057 1.72733 A11 2.08072 0.00000 0.00000 0.00009 0.00008 2.08081 A12 2.09844 0.00001 0.00000 0.00037 0.00037 2.09881 A13 1.73926 -0.00001 0.00000 0.00006 0.00006 1.73932 A14 1.63647 0.00000 0.00000 -0.00081 -0.00081 1.63566 A15 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A16 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A17 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A18 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A19 1.54316 0.00001 0.00000 0.00103 0.00103 1.54419 A20 1.86367 0.00001 0.00000 0.00065 0.00065 1.86432 A21 1.86537 0.00001 0.00000 0.00014 0.00014 1.86551 A22 2.21899 0.00000 0.00000 -0.00048 -0.00048 2.21851 A23 1.99485 0.00000 0.00000 -0.00033 -0.00033 1.99452 A24 1.90262 -0.00001 0.00000 -0.00033 -0.00033 1.90229 A25 1.86494 -0.00001 0.00000 -0.00066 -0.00066 1.86427 A26 1.54505 0.00000 0.00000 -0.00090 -0.00090 1.54415 A27 1.86571 0.00000 0.00000 -0.00014 -0.00014 1.86557 A28 2.21804 0.00000 0.00000 0.00051 0.00051 2.21855 A29 1.90199 0.00001 0.00000 0.00027 0.00027 1.90227 A30 1.99423 0.00000 0.00000 0.00029 0.00029 1.99453 A31 1.91109 0.00000 0.00000 -0.00014 -0.00013 1.91096 A32 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A33 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A34 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A35 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A37 2.15579 0.00000 0.00000 0.00003 0.00003 2.15582 A38 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A39 1.91111 0.00000 0.00000 -0.00008 -0.00008 1.91103 A40 1.87952 0.00000 0.00000 -0.00009 -0.00009 1.87943 A41 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A42 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A43 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A44 2.15609 0.00000 0.00000 -0.00052 -0.00052 2.15557 A45 1.86556 0.00000 0.00000 -0.00011 -0.00011 1.86545 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A47 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87432 A48 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A49 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A50 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A51 1.91607 0.00000 0.00000 0.00008 0.00008 1.91615 A52 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A53 1.05464 0.00000 0.00000 0.00093 0.00093 1.05556 A54 1.82341 0.00000 0.00000 0.00046 0.00046 1.82386 A55 1.82316 0.00000 0.00000 0.00086 0.00086 1.82402 D1 -1.13872 0.00001 0.00000 -0.00016 -0.00016 -1.13888 D2 -2.99578 0.00000 0.00000 -0.00057 -0.00057 -2.99635 D3 0.60013 0.00000 0.00000 0.00085 0.00085 0.60098 D4 1.76045 0.00000 0.00000 -0.00053 -0.00053 1.75991 D5 -0.09661 -0.00001 0.00000 -0.00094 -0.00094 -0.09755 D6 -2.78389 0.00000 0.00000 0.00048 0.00048 -2.78341 D7 0.00079 -0.00001 0.00000 -0.00077 -0.00077 0.00002 D8 2.90044 0.00000 0.00000 -0.00034 -0.00034 2.90010 D9 -2.89963 0.00000 0.00000 -0.00041 -0.00041 -2.90004 D10 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D11 -1.25632 0.00000 0.00000 0.00013 0.00013 -1.25619 D12 0.98641 0.00000 0.00000 0.00013 0.00013 0.98654 D13 3.02069 -0.00001 0.00000 0.00013 0.00013 3.02082 D14 0.87086 0.00000 0.00000 0.00021 0.00021 0.87107 D15 3.11360 0.00000 0.00000 0.00021 0.00021 3.11380 D16 -1.13531 -0.00001 0.00000 0.00021 0.00021 -1.13510 D17 2.90756 0.00000 0.00000 0.00019 0.00019 2.90775 D18 -1.13289 0.00001 0.00000 0.00019 0.00019 -1.13270 D19 0.90138 0.00000 0.00000 0.00019 0.00019 0.90158 D20 -0.56812 0.00000 0.00000 -0.00131 -0.00131 -0.56943 D21 -2.74899 0.00000 0.00000 -0.00128 -0.00128 -2.75027 D22 1.53705 0.00000 0.00000 -0.00132 -0.00132 1.53573 D23 1.22234 0.00000 0.00000 -0.00027 -0.00027 1.22207 D24 -0.95853 0.00000 0.00000 -0.00024 -0.00024 -0.95878 D25 -2.95569 0.00000 0.00000 -0.00028 -0.00028 -2.95596 D26 3.01183 0.00001 0.00000 0.00005 0.00005 3.01188 D27 0.83096 0.00001 0.00000 0.00007 0.00007 0.83103 D28 -1.16619 0.00001 0.00000 0.00004 0.00004 -1.16615 D29 1.13894 0.00001 0.00000 -0.00020 -0.00020 1.13874 D30 -1.75943 0.00000 0.00000 -0.00064 -0.00064 -1.76007 D31 2.99676 0.00000 0.00000 -0.00046 -0.00046 2.99630 D32 0.09838 -0.00001 0.00000 -0.00090 -0.00090 0.09749 D33 -0.60189 0.00000 0.00000 0.00102 0.00102 -0.60087 D34 2.78292 0.00000 0.00000 0.00058 0.00058 2.78350 D35 -0.98664 0.00000 0.00000 0.00017 0.00017 -0.98647 D36 1.25603 0.00000 0.00000 0.00025 0.00025 1.25628 D37 -3.02098 0.00000 0.00000 0.00025 0.00025 -3.02073 D38 -3.11396 0.00000 0.00000 0.00023 0.00023 -3.11373 D39 -0.87129 0.00000 0.00000 0.00031 0.00031 -0.87098 D40 1.13489 0.00000 0.00000 0.00031 0.00031 1.13520 D41 1.13253 0.00001 0.00000 0.00027 0.00027 1.13279 D42 -2.90799 0.00000 0.00000 0.00034 0.00034 -2.90764 D43 -0.90181 0.00000 0.00000 0.00035 0.00035 -0.90146 D44 2.75133 0.00000 0.00000 -0.00154 -0.00154 2.74979 D45 -1.53466 0.00000 0.00000 -0.00157 -0.00157 -1.53622 D46 0.57046 0.00000 0.00000 -0.00147 -0.00147 0.56899 D47 0.95892 0.00000 0.00000 -0.00045 -0.00045 0.95847 D48 2.95612 0.00000 0.00000 -0.00048 -0.00048 2.95564 D49 -1.22194 0.00000 0.00000 -0.00038 -0.00038 -1.22233 D50 -0.83125 0.00001 0.00000 -0.00013 -0.00013 -0.83138 D51 1.16595 0.00000 0.00000 -0.00016 -0.00016 1.16580 D52 -3.01211 0.00001 0.00000 -0.00006 -0.00006 -3.01217 D53 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D54 -1.76726 0.00001 0.00000 0.00145 0.00145 -1.76581 D55 2.01016 -0.00001 0.00000 -0.00045 -0.00045 2.00971 D56 1.76422 0.00001 0.00000 0.00163 0.00163 1.76585 D57 -0.00310 0.00002 0.00000 0.00315 0.00315 0.00005 D58 -2.50886 0.00001 0.00000 0.00125 0.00125 -2.50761 D59 -2.00931 -0.00001 0.00000 -0.00041 -0.00041 -2.00972 D60 2.50656 0.00000 0.00000 0.00111 0.00111 2.50767 D61 0.00080 -0.00001 0.00000 -0.00079 -0.00079 0.00001 D62 -1.91066 0.00000 0.00000 0.00062 0.00063 -1.91004 D63 2.69625 -0.00001 0.00000 -0.00052 -0.00052 2.69573 D64 0.09760 0.00001 0.00000 0.00129 0.00129 0.09890 D65 1.91074 0.00000 0.00000 -0.00075 -0.00075 1.90999 D66 -0.09887 0.00001 0.00000 -0.00003 -0.00003 -0.09891 D67 -2.69404 0.00000 0.00000 -0.00175 -0.00175 -2.69580 D68 -1.76971 0.00000 0.00000 -0.00181 -0.00181 -1.77152 D69 2.49386 0.00000 0.00000 -0.00194 -0.00194 2.49193 D70 0.42193 0.00000 0.00000 -0.00192 -0.00192 0.42000 D71 -0.00125 0.00000 0.00000 0.00153 0.00153 0.00028 D72 2.15886 0.00000 0.00000 0.00146 0.00146 2.16032 D73 -2.09046 0.00000 0.00000 0.00160 0.00160 -2.08886 D74 -2.16136 0.00000 0.00000 0.00170 0.00170 -2.15966 D75 -0.00126 0.00000 0.00000 0.00163 0.00163 0.00038 D76 2.03262 0.00000 0.00000 0.00177 0.00177 2.03439 D77 2.08778 0.00000 0.00000 0.00173 0.00173 2.08951 D78 -2.03530 0.00000 0.00000 0.00167 0.00167 -2.03363 D79 -0.00143 0.00000 0.00000 0.00180 0.00180 0.00037 D80 -0.45544 0.00000 0.00000 0.00119 0.00119 -0.45425 D81 1.26596 0.00000 0.00000 0.00211 0.00211 1.26806 D82 1.77159 0.00000 0.00000 -0.00048 -0.00048 1.77110 D83 -0.42000 0.00000 0.00000 -0.00049 -0.00049 -0.42049 D84 -2.49182 0.00000 0.00000 -0.00057 -0.00057 -2.49239 D85 0.45459 0.00000 0.00000 -0.00013 -0.00013 0.45446 D86 -1.26722 0.00000 0.00000 -0.00036 -0.00036 -1.26758 D87 0.15753 0.00000 0.00000 0.00083 0.00083 0.15835 D88 -1.92802 0.00000 0.00000 0.00078 0.00078 -1.92724 D89 2.24003 0.00000 0.00000 0.00085 0.00085 2.24088 D90 -0.15704 0.00000 0.00000 -0.00131 -0.00131 -0.15835 D91 1.92863 0.00000 0.00000 -0.00138 -0.00138 1.92725 D92 -2.23964 0.00000 0.00000 -0.00123 -0.00123 -2.24087 D93 0.48288 0.00000 0.00000 -0.00058 -0.00058 0.48231 D94 1.57587 0.00000 0.00000 0.00060 0.00060 1.57647 D95 -1.57594 -0.00001 0.00000 -0.00054 -0.00054 -1.57647 D96 -0.48295 0.00000 0.00000 0.00064 0.00064 -0.48231 D97 2.59522 -0.00001 0.00000 -0.00071 -0.00071 2.59451 D98 -2.59497 0.00000 0.00000 0.00046 0.00046 -2.59451 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003079 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-1.433552D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118408 -0.703519 -0.657320 2 6 0 -1.176120 -1.364447 0.115939 3 6 0 -1.176048 1.364609 0.116857 4 6 0 -2.118376 0.704235 -0.656835 5 1 0 -2.683991 -1.243758 -1.414059 6 1 0 -2.683961 1.245021 -1.413180 7 6 0 0.739773 -0.694380 -0.998486 8 1 0 0.459809 -1.344086 -1.810897 9 6 0 0.739925 0.694841 -0.998059 10 1 0 0.460068 1.345141 -1.810033 11 1 0 -1.073758 2.444808 0.023142 12 1 0 -1.073876 -2.444589 0.021540 13 6 0 -0.729184 0.778724 1.440730 14 1 0 0.253869 1.182948 1.706119 15 1 0 -1.418364 1.141434 2.215986 16 6 0 -0.729437 -0.779454 1.440271 17 1 0 0.253394 -1.184135 1.705796 18 1 0 -1.419029 -1.142385 2.215059 19 8 0 1.823310 1.147789 -0.248873 20 8 0 1.823047 -1.148050 -0.249574 21 6 0 2.431448 -0.000385 0.334981 22 1 0 2.263794 -0.000701 1.420783 23 1 0 3.508224 -0.000442 0.120153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386601 0.000000 3 C 2.400948 2.729056 0.000000 4 C 1.407755 2.400931 1.386606 0.000000 5 H 1.088299 2.151542 3.379523 2.165175 0.000000 6 H 2.165176 3.379514 2.151539 1.088299 2.488779 7 C 2.878486 2.315508 3.025524 3.200292 3.492375 8 H 2.896251 2.527721 3.705307 3.489201 3.170335 9 C 3.200248 3.025374 2.315725 2.878613 3.956567 10 H 3.489169 3.705178 2.527877 2.896378 4.091980 11 H 3.386191 3.811759 1.089071 2.140839 4.273630 12 H 2.140846 1.089070 3.811761 3.386188 2.468889 13 C 2.920411 2.558906 1.515120 2.516979 4.007683 14 H 3.843475 3.326073 2.145558 3.382346 4.924980 15 H 3.485657 3.278463 2.124821 2.989023 4.524177 16 C 2.516921 1.515123 2.558885 2.920332 3.490423 17 H 3.382418 2.145616 3.326278 3.843600 4.285473 18 H 2.988694 2.124764 3.278187 3.485236 3.844594 19 O 4.373936 3.929503 3.029343 3.987489 5.233824 20 O 3.987347 3.029097 3.929669 4.373973 4.656026 21 C 4.709591 3.863055 3.863265 4.709681 5.547327 22 H 4.900629 3.923701 3.923877 4.900699 5.836274 23 H 5.723440 4.878893 4.879116 5.723540 6.499474 6 7 8 9 10 6 H 0.000000 7 C 3.956666 0.000000 8 H 4.092059 1.077270 0.000000 9 C 3.492567 1.389221 2.212780 0.000000 10 H 3.170558 2.212801 2.689227 1.077271 0.000000 11 H 2.468859 3.766579 4.480095 2.719317 2.631050 12 H 4.273643 2.719009 2.630802 3.766361 4.479922 13 C 3.490471 3.205876 4.061170 2.848334 3.507507 14 H 4.285409 3.327965 4.335633 2.790534 3.525926 15 H 3.844908 4.284927 5.091280 3.897145 4.447340 16 C 4.007599 2.848394 3.507592 3.205935 4.061195 17 H 4.925126 2.790979 3.526375 3.328377 4.336013 18 H 4.523702 3.897179 4.447363 4.284928 5.091185 19 O 4.656239 2.264852 3.241681 1.392897 2.081970 20 O 5.233918 1.392899 2.081965 2.264869 3.241720 21 C 5.547478 2.263078 3.209000 2.263091 3.209028 22 H 5.836390 2.942225 3.937359 2.942235 3.937371 23 H 6.499649 3.065488 3.850606 3.065500 3.850644 11 12 13 14 15 11 H 0.000000 12 H 4.889398 0.000000 13 C 2.214526 3.538737 0.000000 14 H 2.487428 4.214230 1.095546 0.000000 15 H 2.574122 4.218273 1.098886 1.748728 0.000000 16 C 3.538739 2.214523 1.558178 2.211014 2.183155 17 H 4.214485 2.487390 2.211003 2.367082 2.909182 18 H 4.218017 2.574178 2.183148 2.909430 2.283820 19 O 3.185790 4.622985 3.083211 2.507265 4.072348 20 O 4.623255 3.185385 3.617108 3.423537 4.671988 21 C 4.285170 4.284819 3.437919 2.832340 4.434297 22 H 4.367284 4.366980 3.092866 2.349945 3.936383 23 H 5.194537 5.194152 4.506289 3.808743 5.474273 16 17 18 19 20 16 C 0.000000 17 H 1.095549 0.000000 18 H 1.098888 1.748740 0.000000 19 O 3.617179 3.423921 4.672111 0.000000 20 O 3.083280 2.507705 4.072531 2.295839 0.000000 21 C 3.437995 2.832723 4.434528 1.424437 1.424426 22 H 3.092938 2.350204 3.936687 2.073838 2.073827 23 H 4.506366 3.809109 5.474531 2.072087 2.072082 21 22 23 21 C 0.000000 22 H 1.098669 0.000000 23 H 1.097996 1.800067 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109574 -0.704029 -0.726605 2 6 0 -1.193907 -1.364519 0.078360 3 6 0 -1.194150 1.364537 0.078120 4 6 0 -2.109705 0.703725 -0.726718 5 1 0 -2.649184 -1.244653 -1.501809 6 1 0 -2.649443 1.244126 -1.501988 7 6 0 0.758510 -0.694696 -0.970917 8 1 0 0.506249 -1.344778 -1.792055 9 6 0 0.758503 0.694525 -0.971075 10 1 0 0.506200 1.344450 -1.792326 11 1 0 -1.088861 2.444708 -0.012541 12 1 0 -1.088417 -2.444689 -0.012068 13 6 0 -0.792254 0.779262 1.416597 14 1 0 0.181219 1.183714 1.714910 15 1 0 -1.507296 1.142218 2.167948 16 6 0 -0.792329 -0.778916 1.416792 17 1 0 0.181001 -1.183369 1.715577 18 1 0 -1.507693 -1.141602 2.167970 19 8 0 1.815884 1.147916 -0.185871 20 8 0 1.815883 -1.147922 -0.185604 21 6 0 2.404047 0.000061 0.418704 22 1 0 2.199768 0.000183 1.498214 23 1 0 3.487472 0.000041 0.240416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127516 0.9486926 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 650.5347923068 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000603 -0.000029 -0.000138 Ang= 0.07 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) = -500.488668994 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000004216 0.000000525 -0.000001938 2 6 0.000004875 -0.000000560 0.000001063 3 6 -0.000003200 -0.000003941 -0.000001561 4 6 0.000004026 0.000001872 0.000005208 5 1 0.000000537 0.000000327 -0.000000216 6 1 0.000000752 -0.000000056 -0.000000669 7 6 -0.000008965 -0.000002931 0.000000807 8 1 -0.000000564 -0.000000752 -0.000000773 9 6 0.000002555 0.000001319 -0.000002375 10 1 -0.000001474 -0.000000732 0.000000939 11 1 0.000001475 -0.000000344 -0.000001600 12 1 -0.000001491 -0.000000170 -0.000001246 13 6 0.000000408 0.000001214 -0.000001490 14 1 0.000000133 0.000000791 0.000002698 15 1 -0.000001431 0.000000493 -0.000000346 16 6 -0.000000481 0.000000014 0.000004062 17 1 -0.000000926 -0.000000947 -0.000002371 18 1 0.000001516 -0.000000264 0.000001321 19 8 0.000000843 0.000004363 0.000001889 20 8 0.000001985 -0.000002847 -0.000002514 21 6 0.000003564 0.000001470 0.000000653 22 1 0.000000393 0.000000555 -0.000001352 23 1 -0.000000314 0.000000601 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008965 RMS 0.000002229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004832 RMS 0.000000921 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03855 0.00092 0.00099 0.00219 0.00472 Eigenvalues --- 0.00513 0.01369 0.01411 0.01474 0.01492 Eigenvalues --- 0.01786 0.01985 0.02298 0.02350 0.02522 Eigenvalues --- 0.02899 0.03113 0.03308 0.03332 0.03729 Eigenvalues --- 0.04109 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05455 0.06142 0.06462 Eigenvalues --- 0.08226 0.08331 0.08880 0.09351 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15482 0.16209 Eigenvalues --- 0.16907 0.18919 0.23065 0.23909 0.25523 Eigenvalues --- 0.26021 0.27573 0.28224 0.29805 0.30385 Eigenvalues --- 0.30981 0.32068 0.33296 0.33999 0.35165 Eigenvalues --- 0.35186 0.36041 0.36145 0.38807 0.38926 Eigenvalues --- 0.40719 0.40986 0.43197 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56553 0.56468 0.17126 -0.17090 -0.14956 D63 R13 D54 D56 D33 1 0.14921 -0.13086 0.11629 -0.11572 0.10669 RFO step: Lambda0=6.090746657D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010462 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 4.37609 0.00000 0.00000 -0.00019 -0.00019 4.37589 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63219 0.00000 0.00000 0.00001 0.00001 2.63221 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44075 0.00000 0.00000 0.00050 0.00050 4.44125 R21 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44124 0.00000 0.00000 -0.00016 -0.00016 4.44109 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A1 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A4 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A5 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A6 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A7 1.73920 0.00000 0.00000 0.00004 0.00004 1.73924 A8 1.63586 0.00000 0.00000 -0.00009 -0.00009 1.63577 A9 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A10 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A11 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A12 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A13 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A14 1.63566 0.00000 0.00000 0.00013 0.00013 1.63578 A15 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A16 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A20 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A21 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A22 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A25 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A26 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A27 1.86557 0.00000 0.00000 -0.00001 -0.00001 1.86556 A28 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A29 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A30 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91096 0.00000 0.00000 0.00005 0.00005 1.91100 A32 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A33 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A34 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A35 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A37 2.15582 0.00000 0.00000 -0.00017 -0.00017 2.15565 A38 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A39 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A40 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A41 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A42 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A44 2.15557 0.00000 0.00000 0.00016 0.00016 2.15572 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A49 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05556 0.00000 0.00000 -0.00004 -0.00004 1.05553 A54 1.82386 0.00000 0.00000 0.00011 0.00011 1.82397 A55 1.82402 0.00000 0.00000 -0.00007 -0.00007 1.82395 D1 -1.13888 0.00000 0.00000 0.00006 0.00006 -1.13883 D2 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D3 0.60098 0.00000 0.00000 -0.00006 -0.00006 0.60092 D4 1.75991 0.00000 0.00000 0.00003 0.00003 1.75994 D5 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09753 D6 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.90010 0.00000 0.00000 -0.00006 -0.00006 2.90003 D9 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D10 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25622 D12 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D13 3.02082 0.00000 0.00000 -0.00001 -0.00001 3.02080 D14 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87102 D15 3.11380 0.00000 0.00000 -0.00005 -0.00005 3.11376 D16 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13515 D17 2.90775 0.00000 0.00000 -0.00005 -0.00005 2.90771 D18 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D19 0.90158 0.00000 0.00000 -0.00004 -0.00004 0.90154 D20 -0.56943 0.00000 0.00000 0.00025 0.00025 -0.56918 D21 -2.75027 0.00000 0.00000 0.00027 0.00027 -2.75000 D22 1.53573 0.00000 0.00000 0.00028 0.00028 1.53601 D23 1.22207 0.00000 0.00000 0.00015 0.00015 1.22221 D24 -0.95878 0.00000 0.00000 0.00017 0.00017 -0.95861 D25 -2.95596 0.00000 0.00000 0.00018 0.00018 -2.95578 D26 3.01188 0.00000 0.00000 0.00015 0.00015 3.01203 D27 0.83103 0.00000 0.00000 0.00017 0.00017 0.83121 D28 -1.16615 0.00000 0.00000 0.00018 0.00018 -1.16597 D29 1.13874 0.00000 0.00000 0.00008 0.00008 1.13882 D30 -1.76007 0.00000 0.00000 0.00013 0.00013 -1.75994 D31 2.99630 0.00000 0.00000 0.00000 0.00000 2.99631 D32 0.09749 0.00000 0.00000 0.00005 0.00005 0.09754 D33 -0.60087 0.00000 0.00000 -0.00007 -0.00007 -0.60094 D34 2.78350 0.00000 0.00000 -0.00002 -0.00002 2.78348 D35 -0.98647 0.00000 0.00000 -0.00004 -0.00004 -0.98651 D36 1.25628 0.00000 0.00000 -0.00006 -0.00006 1.25622 D37 -3.02073 0.00000 0.00000 -0.00006 -0.00006 -3.02079 D38 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D39 -0.87098 0.00000 0.00000 -0.00005 -0.00005 -0.87103 D40 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13514 D41 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D42 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D43 -0.90146 0.00000 0.00000 -0.00007 -0.00007 -0.90154 D44 2.74979 0.00000 0.00000 0.00028 0.00028 2.75007 D45 -1.53622 0.00000 0.00000 0.00029 0.00029 -1.53593 D46 0.56899 0.00000 0.00000 0.00025 0.00025 0.56924 D47 0.95847 0.00000 0.00000 0.00019 0.00019 0.95867 D48 2.95564 0.00000 0.00000 0.00020 0.00020 2.95584 D49 -1.22233 0.00000 0.00000 0.00016 0.00016 -1.22217 D50 -0.83138 0.00000 0.00000 0.00022 0.00022 -0.83116 D51 1.16580 0.00000 0.00000 0.00022 0.00022 1.16602 D52 -3.01217 0.00000 0.00000 0.00019 0.00019 -3.01199 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -1.76581 0.00000 0.00000 0.00001 0.00001 -1.76580 D55 2.00971 0.00000 0.00000 0.00002 0.00002 2.00973 D56 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D57 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D58 -2.50761 0.00000 0.00000 -0.00005 -0.00005 -2.50766 D59 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D60 2.50767 0.00000 0.00000 -0.00004 -0.00004 2.50763 D61 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D62 -1.91004 0.00000 0.00000 0.00003 0.00003 -1.91001 D63 2.69573 0.00000 0.00000 0.00006 0.00006 2.69579 D64 0.09890 0.00000 0.00000 0.00003 0.00003 0.09892 D65 1.90999 0.00000 0.00000 0.00004 0.00004 1.91003 D66 -0.09891 0.00000 0.00000 0.00002 0.00002 -0.09889 D67 -2.69580 0.00000 0.00000 0.00003 0.00003 -2.69577 D68 -1.77152 0.00000 0.00000 0.00029 0.00029 -1.77123 D69 2.49193 0.00000 0.00000 0.00032 0.00032 2.49225 D70 0.42000 0.00000 0.00000 0.00033 0.00033 0.42033 D71 0.00028 0.00000 0.00000 -0.00031 -0.00031 -0.00004 D72 2.16032 0.00000 0.00000 -0.00037 -0.00037 2.15994 D73 -2.08886 0.00000 0.00000 -0.00037 -0.00037 -2.08923 D74 -2.15966 0.00000 0.00000 -0.00038 -0.00038 -2.16004 D75 0.00038 0.00000 0.00000 -0.00044 -0.00044 -0.00006 D76 2.03439 0.00000 0.00000 -0.00044 -0.00044 2.03395 D77 2.08951 0.00000 0.00000 -0.00038 -0.00038 2.08913 D78 -2.03363 0.00000 0.00000 -0.00044 -0.00044 -2.03407 D79 0.00037 0.00000 0.00000 -0.00044 -0.00044 -0.00007 D80 -0.45425 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D81 1.26806 0.00000 0.00000 -0.00032 -0.00032 1.26774 D82 1.77110 0.00000 0.00000 0.00017 0.00017 1.77127 D83 -0.42049 0.00000 0.00000 0.00021 0.00021 -0.42027 D84 -2.49239 0.00000 0.00000 0.00020 0.00020 -2.49219 D85 0.45446 0.00000 0.00000 -0.00005 -0.00005 0.45440 D86 -1.26758 0.00000 0.00000 -0.00021 -0.00021 -1.26779 D87 0.15835 0.00000 0.00000 0.00000 0.00000 0.15835 D88 -1.92724 0.00000 0.00000 0.00000 0.00000 -1.92724 D89 2.24088 0.00000 0.00000 0.00000 0.00000 2.24088 D90 -0.15835 0.00000 0.00000 -0.00002 -0.00002 -0.15837 D91 1.92725 0.00000 0.00000 -0.00002 -0.00002 1.92722 D92 -2.24087 0.00000 0.00000 -0.00002 -0.00002 -2.24089 D93 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D94 1.57647 0.00000 0.00000 -0.00002 -0.00002 1.57645 D95 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D96 -0.48231 0.00000 0.00000 -0.00002 -0.00002 -0.48233 D97 2.59451 0.00000 0.00000 0.00002 0.00002 2.59452 D98 -2.59451 0.00000 0.00000 -0.00002 -0.00002 -2.59453 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.813010D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3155 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3499 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3502 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4535 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2863 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9721 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2228 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2485 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6491 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7276 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5325 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9687 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2216 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2529 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6559 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7164 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5329 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4544 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7792 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2855 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4756 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8175 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.8861 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1113 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2774 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.993 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8151 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4733 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.889 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1134 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9919 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2779 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4899 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6879 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7299 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6688 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6655 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2795 -DE/DX = 0.0 ! ! A37 A(13,14,22) 123.5195 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7312 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4941 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6832 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6644 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2788 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6695 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.5049 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8825 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.8821 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.887 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7872 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8869 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7874 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(14,22,17) 60.4794 -DE/DX = 0.0 ! ! A54 A(14,22,21) 104.4996 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.5089 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2532 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6781 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4337 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8355 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5894 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4776 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1632 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1601 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0021 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9746 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5246 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.08 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9087 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4079 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0367 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.6019 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.899 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6565 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6258 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.579 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.9909 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0193 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9339 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3641 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5679 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6147 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8154 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2451 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8447 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6755 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5857 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4274 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4828 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5205 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9795 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.075 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4035 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9034 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0421 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9044 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5956 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.6501 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5512 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0191 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6007 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9163 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.346 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0342 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6344 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.7953 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5849 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0012 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1737 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.148 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1755 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.003 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6753 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1487 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.6787 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0005 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.437 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.4541 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.6663 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4344 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.667 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4577 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -101.5005 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 142.7769 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 24.0643 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0159 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.777 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.6828 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7395 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0216 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5618 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7202 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5187 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0215 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -26.0268 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 72.6546 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 101.4768 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -24.0921 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -142.8037 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 26.0385 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -72.6273 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.073 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) -110.4227 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) 128.3929 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -9.0727 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) 110.4231 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) -128.3925 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) 27.6341 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) 90.3251 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) -90.3253 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) -27.6342 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.6543 -DE/DX = 0.0 ! ! D98 D(23,21,22,17) -148.6547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118408 -0.703519 -0.657320 2 6 0 -1.176120 -1.364447 0.115939 3 6 0 -1.176048 1.364609 0.116857 4 6 0 -2.118376 0.704235 -0.656835 5 1 0 -2.683991 -1.243758 -1.414059 6 1 0 -2.683961 1.245021 -1.413180 7 6 0 0.739773 -0.694380 -0.998486 8 1 0 0.459809 -1.344086 -1.810897 9 6 0 0.739925 0.694841 -0.998059 10 1 0 0.460068 1.345141 -1.810033 11 1 0 -1.073758 2.444808 0.023142 12 1 0 -1.073876 -2.444589 0.021540 13 6 0 -0.729184 0.778724 1.440730 14 1 0 0.253869 1.182948 1.706119 15 1 0 -1.418364 1.141434 2.215986 16 6 0 -0.729437 -0.779454 1.440271 17 1 0 0.253394 -1.184135 1.705796 18 1 0 -1.419029 -1.142385 2.215059 19 8 0 1.823310 1.147789 -0.248873 20 8 0 1.823047 -1.148050 -0.249574 21 6 0 2.431448 -0.000385 0.334981 22 1 0 2.263794 -0.000701 1.420783 23 1 0 3.508224 -0.000442 0.120153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386601 0.000000 3 C 2.400948 2.729056 0.000000 4 C 1.407755 2.400931 1.386606 0.000000 5 H 1.088299 2.151542 3.379523 2.165175 0.000000 6 H 2.165176 3.379514 2.151539 1.088299 2.488779 7 C 2.878486 2.315508 3.025524 3.200292 3.492375 8 H 2.896251 2.527721 3.705307 3.489201 3.170335 9 C 3.200248 3.025374 2.315725 2.878613 3.956567 10 H 3.489169 3.705178 2.527877 2.896378 4.091980 11 H 3.386191 3.811759 1.089071 2.140839 4.273630 12 H 2.140846 1.089070 3.811761 3.386188 2.468889 13 C 2.920411 2.558906 1.515120 2.516979 4.007683 14 H 3.843475 3.326073 2.145558 3.382346 4.924980 15 H 3.485657 3.278463 2.124821 2.989023 4.524177 16 C 2.516921 1.515123 2.558885 2.920332 3.490423 17 H 3.382418 2.145616 3.326278 3.843600 4.285473 18 H 2.988694 2.124764 3.278187 3.485236 3.844594 19 O 4.373936 3.929503 3.029343 3.987489 5.233824 20 O 3.987347 3.029097 3.929669 4.373973 4.656026 21 C 4.709591 3.863055 3.863265 4.709681 5.547327 22 H 4.900629 3.923701 3.923877 4.900699 5.836274 23 H 5.723440 4.878893 4.879116 5.723540 6.499474 6 7 8 9 10 6 H 0.000000 7 C 3.956666 0.000000 8 H 4.092059 1.077270 0.000000 9 C 3.492567 1.389221 2.212780 0.000000 10 H 3.170558 2.212801 2.689227 1.077271 0.000000 11 H 2.468859 3.766579 4.480095 2.719317 2.631050 12 H 4.273643 2.719009 2.630802 3.766361 4.479922 13 C 3.490471 3.205876 4.061170 2.848334 3.507507 14 H 4.285409 3.327965 4.335633 2.790534 3.525926 15 H 3.844908 4.284927 5.091280 3.897145 4.447340 16 C 4.007599 2.848394 3.507592 3.205935 4.061195 17 H 4.925126 2.790979 3.526375 3.328377 4.336013 18 H 4.523702 3.897179 4.447363 4.284928 5.091185 19 O 4.656239 2.264852 3.241681 1.392897 2.081970 20 O 5.233918 1.392899 2.081965 2.264869 3.241720 21 C 5.547478 2.263078 3.209000 2.263091 3.209028 22 H 5.836390 2.942225 3.937359 2.942235 3.937371 23 H 6.499649 3.065488 3.850606 3.065500 3.850644 11 12 13 14 15 11 H 0.000000 12 H 4.889398 0.000000 13 C 2.214526 3.538737 0.000000 14 H 2.487428 4.214230 1.095546 0.000000 15 H 2.574122 4.218273 1.098886 1.748728 0.000000 16 C 3.538739 2.214523 1.558178 2.211014 2.183155 17 H 4.214485 2.487390 2.211003 2.367082 2.909182 18 H 4.218017 2.574178 2.183148 2.909430 2.283820 19 O 3.185790 4.622985 3.083211 2.507265 4.072348 20 O 4.623255 3.185385 3.617108 3.423537 4.671988 21 C 4.285170 4.284819 3.437919 2.832340 4.434297 22 H 4.367284 4.366980 3.092866 2.349945 3.936383 23 H 5.194537 5.194152 4.506289 3.808743 5.474273 16 17 18 19 20 16 C 0.000000 17 H 1.095549 0.000000 18 H 1.098888 1.748740 0.000000 19 O 3.617179 3.423921 4.672111 0.000000 20 O 3.083280 2.507705 4.072531 2.295839 0.000000 21 C 3.437995 2.832723 4.434528 1.424437 1.424426 22 H 3.092938 2.350204 3.936687 2.073838 2.073827 23 H 4.506366 3.809109 5.474531 2.072087 2.072082 21 22 23 21 C 0.000000 22 H 1.098669 0.000000 23 H 1.097996 1.800067 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109574 -0.704029 -0.726605 2 6 0 -1.193907 -1.364519 0.078360 3 6 0 -1.194150 1.364537 0.078120 4 6 0 -2.109705 0.703725 -0.726718 5 1 0 -2.649184 -1.244653 -1.501809 6 1 0 -2.649443 1.244126 -1.501988 7 6 0 0.758510 -0.694696 -0.970917 8 1 0 0.506249 -1.344778 -1.792055 9 6 0 0.758503 0.694525 -0.971075 10 1 0 0.506200 1.344450 -1.792326 11 1 0 -1.088861 2.444708 -0.012541 12 1 0 -1.088417 -2.444689 -0.012068 13 6 0 -0.792254 0.779262 1.416597 14 1 0 0.181219 1.183714 1.714910 15 1 0 -1.507296 1.142218 2.167948 16 6 0 -0.792329 -0.778916 1.416792 17 1 0 0.181001 -1.183369 1.715577 18 1 0 -1.507693 -1.141602 2.167970 19 8 0 1.815884 1.147916 -0.185871 20 8 0 1.815883 -1.147922 -0.185604 21 6 0 2.404047 0.000061 0.418704 22 1 0 2.199768 0.000183 1.498214 23 1 0 3.487472 0.000041 0.240416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127516 0.9486926 ********************************************************************** 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 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00081 -0.00084 0.00019 0.00040 0.00110 7 3PX 0.00033 -0.00032 0.00024 -0.00002 0.00054 8 3PY 0.00027 0.00001 0.00025 -0.00018 0.00035 9 3PZ 0.00024 -0.00016 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 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 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00081 0.00081 -0.00079 0.00149 -0.00368 22 3PX -0.00006 -0.00012 -0.00019 0.00090 -0.00076 23 3PY -0.00038 0.00030 -0.00067 0.00037 -0.00137 24 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 32 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00115 0.00007 -0.00079 0.00147 0.00369 37 3PX -0.00003 -0.00012 -0.00019 0.00090 0.00076 38 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 39 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 47 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 49 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 51 3S -0.00117 -0.00009 0.00019 0.00041 -0.00110 52 3PX -0.00046 -0.00002 0.00024 -0.00002 -0.00054 53 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 54 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 55 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 60 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 62 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 64 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 65 7 C 1S -0.00001 0.00001 -0.00012 0.70402 -0.70038 66 2S -0.00007 0.00030 -0.00038 0.03470 -0.03551 67 2PX 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170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00036 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 187 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 188 23 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 189 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42487 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 187 2S -0.00105 0.01599 0.00409 0.00000 0.05685 188 23 H 1S -0.00189 0.03335 0.09741 0.00000 0.00385 189 2S -0.00112 0.01682 0.05688 0.00000 0.00314 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 187 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 188 23 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 189 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.12138 0.19879 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01185 -0.04733 0.11454 0.16572 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32195 8 3PY 0.20204 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61237 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 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 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68244 36 3S 0.59618 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25796 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74796 50 2PZ 0.68314 51 3S 0.50002 52 3PX 0.32197 53 3PY 0.20202 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00154 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59316 68 2PY 0.75710 69 2PZ 0.65429 70 3S 0.49499 71 3PX 0.25385 72 3PY 0.17400 73 3PZ 0.26763 74 4XX -0.00742 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52971 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59317 85 2PY 0.75708 86 2PZ 0.65431 87 3S 0.49498 88 3PX 0.25386 89 3PY 0.17399 90 3PZ 0.26763 91 4XX -0.00743 92 4YY 0.00526 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58935 109 3PX 0.33284 110 3PY 0.27010 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00968 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32146 120 15 H 1S 0.52953 121 2S 0.32410 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58935 128 3PX 0.33283 129 3PY 0.27009 130 3PZ 0.28728 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32148 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96358 145 2PZ 1.01234 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55961 149 3PZ 0.56877 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93698 159 2PY 0.96356 160 2PZ 1.01236 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55959 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24766 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54161 187 2S 0.31784 188 23 H 1S 0.54013 189 2S 0.30933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906266 0.553401 -0.043943 0.509928 0.367132 -0.051752 2 C 0.553401 4.999290 -0.022711 -0.043944 -0.052128 0.006077 3 C -0.043943 -0.022711 4.999247 0.553436 0.006077 -0.052126 4 C 0.509928 -0.043944 0.553436 4.906196 -0.051750 0.367130 5 H 0.367132 -0.052128 0.006077 -0.051750 0.624218 -0.007408 6 H -0.051752 0.006077 -0.052126 0.367130 -0.007408 0.624219 7 C -0.016904 0.109667 -0.006325 -0.022830 0.000631 -0.000074 8 H -0.004215 -0.018631 0.001041 0.002106 0.000298 0.000020 9 C -0.022839 -0.006325 0.109649 -0.016884 -0.000074 0.000631 10 H 0.002107 0.001041 -0.018621 -0.004214 0.000020 0.000298 11 H 0.007379 0.000137 0.361913 -0.042415 -0.000145 -0.007995 12 H -0.042416 0.361915 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031232 -0.033020 0.374478 -0.023519 -0.000156 0.005698 14 H 0.001074 0.001387 -0.033822 0.003492 0.000017 -0.000199 15 H 0.001687 0.002385 -0.039429 -0.005860 -0.000001 -0.000050 16 C -0.023518 0.374473 -0.033027 -0.031229 0.005698 -0.000156 17 H 0.003494 -0.033811 0.001390 0.001073 -0.000199 0.000017 18 H -0.005866 -0.039439 0.002383 0.001689 -0.000050 -0.000001 19 O 0.000474 -0.000389 -0.010793 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010799 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016904 -0.004215 -0.022839 0.002107 0.007379 -0.042416 2 C 0.109667 -0.018631 -0.006325 0.001041 0.000137 0.361915 3 C -0.006325 0.001041 0.109649 -0.018621 0.361913 0.000137 4 C -0.022830 0.002106 -0.016884 -0.004214 -0.042415 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923714 0.381034 0.490222 -0.042177 0.001099 -0.008905 8 H 0.381034 0.540699 -0.042178 -0.000192 -0.000034 -0.000381 9 C 0.490222 -0.042178 4.923717 0.381031 -0.008899 0.001100 10 H -0.042177 -0.000192 0.381031 0.540690 -0.000379 -0.000034 11 H 0.001099 -0.000034 -0.008899 -0.000379 0.613634 -0.000004 12 H -0.008905 -0.000381 0.001100 -0.000034 -0.000004 0.613631 13 C -0.014419 0.000286 -0.004115 0.000460 -0.051200 0.005215 14 H 0.000553 -0.000050 -0.010515 0.000523 -0.000664 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000657 -0.000112 16 C -0.004126 0.000462 -0.014423 0.000286 0.005215 -0.051199 17 H -0.010500 0.000522 0.000554 -0.000050 -0.000156 -0.000667 18 H 0.002065 -0.000059 0.000341 0.000003 -0.000112 -0.000655 19 O -0.039178 0.002500 0.230651 -0.036732 0.000523 -0.000011 20 O 0.230647 -0.036732 -0.039177 0.002500 -0.000011 0.000524 21 C -0.058176 0.005649 -0.058174 0.005649 -0.000038 -0.000038 22 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 23 H 0.003982 0.000081 0.003983 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031232 0.001074 0.001687 -0.023518 0.003494 -0.005866 2 C -0.033020 0.001387 0.002385 0.374473 -0.033811 -0.039439 3 C 0.374478 -0.033822 -0.039429 -0.033027 0.001390 0.002383 4 C -0.023519 0.003492 -0.005860 -0.031229 0.001073 0.001689 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014419 0.000553 0.000341 -0.004126 -0.010500 0.002065 8 H 0.000286 -0.000050 0.000003 0.000462 0.000522 -0.000059 9 C -0.004115 -0.010515 0.002064 -0.014423 0.000554 0.000341 10 H 0.000460 0.000523 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051200 -0.000664 -0.000657 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000667 -0.000655 13 C 5.060601 0.352741 0.375818 0.333679 -0.027677 -0.034060 14 H 0.352741 0.605955 -0.042571 -0.027675 -0.012412 0.004406 15 H 0.375818 -0.042571 0.602096 -0.034061 0.004404 -0.012447 16 C 0.333679 -0.027675 -0.034061 5.060580 0.352752 0.375820 17 H -0.027677 -0.012412 0.004404 0.352752 0.605942 -0.042566 18 H -0.034060 0.004406 -0.012447 0.375820 -0.042566 0.602092 19 O -0.004502 0.013086 0.000029 0.000321 0.000123 -0.000028 20 O 0.000320 0.000124 -0.000028 -0.004492 0.013071 0.000029 21 C -0.000449 -0.000292 -0.000014 -0.000449 -0.000291 -0.000014 22 H 0.000523 -0.001806 0.000088 0.000521 -0.001802 0.000088 23 H 0.000065 0.000259 -0.000002 0.000066 0.000259 -0.000002 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 2 C -0.000389 -0.010799 0.000260 0.000715 -0.000074 3 C -0.010793 -0.000388 0.000260 0.000715 -0.000074 4 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039178 0.230647 -0.058176 0.004888 0.003982 8 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 9 C 0.230651 -0.039177 -0.058174 0.004888 0.003983 10 H -0.036732 0.002500 0.005649 -0.000394 0.000081 11 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000524 -0.000038 0.000009 0.000000 13 C -0.004502 0.000320 -0.000449 0.000523 0.000065 14 H 0.013086 0.000124 -0.000292 -0.001806 0.000259 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000321 -0.004492 -0.000449 0.000521 0.000066 17 H 0.000123 0.013071 -0.000291 -0.001802 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190558 -0.042487 0.255653 -0.050948 -0.035468 20 O -0.042487 8.190573 0.255656 -0.050950 -0.035469 21 C 0.255653 0.255656 4.669071 0.360618 0.366229 22 H -0.050948 -0.050950 0.360618 0.665554 -0.072752 23 H -0.035468 -0.035469 0.366229 -0.072752 0.618286 Mulliken charges: 1 1 C -0.110652 2 C -0.149478 3 C -0.149465 4 C -0.110655 5 H 0.115826 6 H 0.115828 7 C 0.074772 8 H 0.168165 9 C 0.074773 10 H 0.168164 11 H 0.122802 12 H 0.122809 13 C -0.285535 14 H 0.146546 15 H 0.146374 16 C -0.285516 17 H 0.146531 18 H 0.146382 19 O -0.473950 20 O -0.473953 21 C 0.199142 22 H 0.140551 23 H 0.150538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C -0.026663 4 C 0.005173 7 C 0.242937 9 C 0.242937 13 C 0.007385 16 C 0.007397 19 O -0.473950 20 O -0.473953 21 C 0.490231 Electronic spatial extent (au): = 1462.8659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3306 YYY= -0.0014 ZZZ= -4.5903 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3310 YYYY= -454.0201 ZZZZ= -400.8120 XXXY= 0.0009 XXXZ= 25.2474 YYYX= -0.0023 YYYZ= 0.0012 ZZZX= -1.4231 ZZZY= -0.0020 XXYY= -270.3032 XXZZ= -230.4581 YYZZ= -137.0172 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0009 N-N= 6.505347923068D+02 E-N=-2.466038087395D+03 KE= 4.958567423385D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 2 O -19.176831 29.026284 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890007 7 O -10.186414 15.884507 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107171 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400528 15 O -0.765909 1.721683 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756534 20 O -0.603989 1.457206 21 O -0.584677 1.408521 22 O -0.532375 1.336076 23 O -0.511542 1.178825 24 O -0.494177 0.996031 25 O -0.470196 1.352491 26 O -0.446711 1.573918 27 O -0.443553 1.143038 28 O -0.441043 1.573750 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719109 32 O -0.384147 1.292315 33 O -0.373292 1.575201 34 O -0.355257 2.366482 35 O -0.348820 1.413678 36 O -0.328580 1.796961 37 O -0.319425 1.470150 38 O -0.317080 1.391307 39 O -0.286259 1.368459 40 O -0.198006 1.279521 41 O -0.185597 1.798741 42 V -0.006986 1.479528 43 V 0.010188 1.673713 44 V 0.083786 0.940083 45 V 0.112325 0.984515 46 V 0.119134 1.770356 47 V 0.122466 1.842668 48 V 0.123157 0.999987 49 V 0.135170 1.073434 50 V 0.144243 1.535421 51 V 0.145257 1.041200 52 V 0.163943 1.653374 53 V 0.171442 1.388377 54 V 0.177647 1.367807 55 V 0.192701 1.270980 56 V 0.197772 2.353389 57 V 0.203001 1.219662 58 V 0.228888 1.314352 59 V 0.236117 1.143584 60 V 0.242721 1.412684 61 V 0.249114 1.439826 62 V 0.304389 1.683473 63 V 0.313625 1.479592 64 V 0.326617 1.752309 65 V 0.370134 2.525633 66 V 0.432158 1.929583 67 V 0.473980 1.814295 68 V 0.477971 1.842659 69 V 0.491401 1.616044 70 V 0.508307 2.036387 71 V 0.523167 2.095520 72 V 0.546532 2.522550 73 V 0.547871 1.755756 74 V 0.548668 2.108101 75 V 0.568907 2.371583 76 V 0.579344 2.171921 77 V 0.607434 2.323821 78 V 0.613354 1.950982 79 V 0.618226 1.942445 80 V 0.636305 2.358906 81 V 0.663089 2.521669 82 V 0.678634 2.532043 83 V 0.712831 2.399499 84 V 0.722927 2.418487 85 V 0.740942 2.512550 86 V 0.751900 2.579568 87 V 0.775363 2.174652 88 V 0.795746 2.393704 89 V 0.798773 2.614823 90 V 0.810710 2.532987 91 V 0.828473 2.500810 92 V 0.842111 2.285814 93 V 0.854432 2.766061 94 V 0.864505 2.706408 95 V 0.880606 2.597067 96 V 0.884448 2.489276 97 V 0.885197 2.710953 98 V 0.887089 2.868305 99 V 0.898056 2.577239 100 V 0.913855 2.700554 101 V 0.937165 2.656041 102 V 0.940304 2.589414 103 V 0.951236 2.714935 104 V 1.007936 2.256277 105 V 1.014390 2.336378 106 V 1.022948 2.836204 107 V 1.027251 2.464858 108 V 1.092088 3.076119 109 V 1.099205 2.654195 110 V 1.114140 2.823576 111 V 1.149206 2.616013 112 V 1.151875 2.999891 113 V 1.189465 2.470872 114 V 1.204054 2.548158 115 V 1.251268 2.394757 116 V 1.264387 2.522642 117 V 1.367263 2.620159 118 V 1.370460 2.851769 119 V 1.398333 2.557558 120 V 1.427038 2.655113 121 V 1.432163 2.569740 122 V 1.438600 2.643862 123 V 1.475739 2.604535 124 V 1.492041 2.727373 125 V 1.526426 2.731802 126 V 1.585296 2.729112 127 V 1.639989 2.848131 128 V 1.661094 2.867850 129 V 1.720443 2.847294 130 V 1.723417 2.956498 131 V 1.758449 2.890034 132 V 1.770891 3.084049 133 V 1.794190 3.089684 134 V 1.860007 3.080341 135 V 1.877783 3.223053 136 V 1.885342 3.369064 137 V 1.908422 3.243955 138 V 1.935620 3.247706 139 V 1.958247 3.419421 140 V 1.976522 3.549611 141 V 1.978381 3.699192 142 V 1.981014 3.551885 143 V 2.000535 3.502409 144 V 2.019366 3.666495 145 V 2.041609 3.521292 146 V 2.088900 3.490912 147 V 2.120237 3.689762 148 V 2.140827 3.517959 149 V 2.160188 3.640535 150 V 2.230130 3.506001 151 V 2.254877 3.549653 152 V 2.262026 3.557635 153 V 2.279915 3.600191 154 V 2.291931 3.680239 155 V 2.309614 3.817477 156 V 2.318551 3.601922 157 V 2.371169 3.779160 158 V 2.401508 3.844965 159 V 2.434357 3.875077 160 V 2.448088 3.771404 161 V 2.451442 3.854184 162 V 2.484078 3.927508 163 V 2.522245 3.909227 164 V 2.545379 4.007367 165 V 2.598900 4.362536 166 V 2.627405 4.427867 167 V 2.645181 4.262202 168 V 2.675686 4.223223 169 V 2.692959 4.304453 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765917 4.303028 173 V 2.803898 4.577678 174 V 2.866864 4.485887 175 V 2.879953 4.651925 176 V 2.944565 4.768118 177 V 3.105760 4.916553 178 V 3.131189 4.838727 179 V 4.006222 10.862464 180 V 4.105776 10.794559 181 V 4.127667 10.147716 182 V 4.252022 10.394601 183 V 4.268090 10.250247 184 V 4.362069 10.479363 185 V 4.370178 10.258845 186 V 4.448584 10.340601 187 V 4.489349 10.367748 188 V 4.649655 10.705344 189 V 4.874520 11.552619 Total kinetic energy from orbitals= 4.958567423385D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RB3LYP|6-31G(d)|C9H12O2|SG3415|31-O ct-2017|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,-2.1184082276,-0.7035192652,-0.6573197406|C,-1.1761199439,-1.36444 65659,0.1159388809|C,-1.1760479692,1.3646094318,0.1168573159|C,-2.1183 764732,0.7042352694,-0.6568349301|H,-2.6839909828,-1.2437576326,-1.414 0588064|H,-2.6839612896,1.2450213531,-1.413180308|C,0.7397734423,-0.69 43798468,-0.9984855354|H,0.4598092987,-1.3440863606,-1.8108965635|C,0. 7399253791,0.6948411092,-0.9980585135|H,0.4600684339,1.3451409541,-1.8 100332406|H,-1.0737582113,2.444808096,0.0231418869|H,-1.0738758545,-2. 4445891962,0.0215398667|C,-0.7291837695,0.7787238986,1.4407297021|H,0. 2538687642,1.1829475135,1.7061194545|H,-1.4183641039,1.1414343087,2.21 59859892|C,-0.7294369726,-0.7794538232,1.4402706223|H,0.2533937977,-1. 1841349137,1.7057959196|H,-1.4190293574,-1.1423853024,2.2150590507|O,1 .8233099769,1.147788534,-0.2488727855|O,1.823047268,-1.1480500953,-0.2 495738965|C,2.4314480892,-0.0003850276,0.3349807306|H,2.2637941371,-0. 0007008483,1.4207825339|H,3.5082235682,-0.0004415907,0.1201533669||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.516e-009|RMSF=2. 229e-006|Dipole=0.1110836,0.000006,-0.1022996|Quadrupole=-1.047346,-1. 3270045,2.3743505,-0.0009217,2.0478152,-0.0013197|PG=C01 [X(C9H12O2)]| |@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 18 minutes 22.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 17:28:19 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo TS better.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1184082276,-0.7035192652,-0.6573197406 C,0,-1.1761199439,-1.3644465659,0.1159388809 C,0,-1.1760479692,1.3646094318,0.1168573159 C,0,-2.1183764732,0.7042352694,-0.6568349301 H,0,-2.6839909828,-1.2437576326,-1.4140588064 H,0,-2.6839612896,1.2450213531,-1.413180308 C,0,0.7397734423,-0.6943798468,-0.9984855354 H,0,0.4598092987,-1.3440863606,-1.8108965635 C,0,0.7399253791,0.6948411092,-0.9980585135 H,0,0.4600684339,1.3451409541,-1.8100332406 H,0,-1.0737582113,2.444808096,0.0231418869 H,0,-1.0738758545,-2.4445891962,0.0215398667 C,0,-0.7291837695,0.7787238986,1.4407297021 H,0,0.2538687642,1.1829475135,1.7061194545 H,0,-1.4183641039,1.1414343087,2.2159859892 C,0,-0.7294369726,-0.7794538232,1.4402706223 H,0,0.2533937977,-1.1841349137,1.7057959196 H,0,-1.4190293574,-1.1423853024,2.2150590507 O,0,1.8233099769,1.147788534,-0.2488727855 O,0,1.823047268,-1.1480500953,-0.2495738965 C,0,2.4314480892,-0.0003850276,0.3349807306 H,0,2.2637941371,-0.0007008483,1.4207825339 H,0,3.5082235682,-0.0004415907,0.1201533669 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3155 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.3499 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.3502 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4535 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2863 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9721 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2228 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2485 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6491 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7276 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5325 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9687 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2216 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2529 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6559 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7164 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5329 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4544 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7792 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2855 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4756 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8175 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 106.8861 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1113 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 114.2774 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.993 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8151 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4733 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 106.889 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1134 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.9919 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 114.2779 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4899 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6879 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7299 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6688 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6655 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2795 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 123.5195 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7312 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4941 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6832 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6644 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2788 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6695 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 123.5049 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.8825 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 106.8821 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3905 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.887 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7872 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8869 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7874 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0604 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 60.4794 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 104.4996 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 104.5089 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2532 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6781 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4337 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8355 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5894 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4776 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1632 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1601 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0021 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9746 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5246 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.08 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9087 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4079 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.0367 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.6019 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.899 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 51.6565 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6258 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.579 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.9909 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0193 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9339 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3641 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5679 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6147 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8154 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2451 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8447 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6755 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5857 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4274 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4828 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5205 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9795 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.075 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4035 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9034 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.0421 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.9044 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.5956 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.6501 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5512 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.0191 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6007 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9163 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.346 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0342 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6344 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.7953 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5849 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0012 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1737 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 115.148 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1755 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.003 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -143.6753 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -115.1487 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 143.6787 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0005 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -109.437 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 154.4541 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 5.6663 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 109.4344 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -5.667 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -154.4577 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -101.5005 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 142.7769 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 24.0643 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0159 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.777 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.6828 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7395 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0216 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5618 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.7202 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5187 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0215 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -26.0268 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 72.6546 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 101.4768 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -24.0921 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -142.8037 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 26.0385 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -72.6273 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.073 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) -110.4227 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) 128.3929 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -9.0727 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) 110.4231 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) -128.3925 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) 27.6341 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) 90.3251 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) -90.3253 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) -27.6342 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.6543 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.6547 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118408 -0.703519 -0.657320 2 6 0 -1.176120 -1.364447 0.115939 3 6 0 -1.176048 1.364609 0.116857 4 6 0 -2.118376 0.704235 -0.656835 5 1 0 -2.683991 -1.243758 -1.414059 6 1 0 -2.683961 1.245021 -1.413180 7 6 0 0.739773 -0.694380 -0.998486 8 1 0 0.459809 -1.344086 -1.810897 9 6 0 0.739925 0.694841 -0.998059 10 1 0 0.460068 1.345141 -1.810033 11 1 0 -1.073758 2.444808 0.023142 12 1 0 -1.073876 -2.444589 0.021540 13 6 0 -0.729184 0.778724 1.440730 14 1 0 0.253869 1.182948 1.706119 15 1 0 -1.418364 1.141434 2.215986 16 6 0 -0.729437 -0.779454 1.440271 17 1 0 0.253394 -1.184135 1.705796 18 1 0 -1.419029 -1.142385 2.215059 19 8 0 1.823310 1.147789 -0.248873 20 8 0 1.823047 -1.148050 -0.249574 21 6 0 2.431448 -0.000385 0.334981 22 1 0 2.263794 -0.000701 1.420783 23 1 0 3.508224 -0.000442 0.120153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386601 0.000000 3 C 2.400948 2.729056 0.000000 4 C 1.407755 2.400931 1.386606 0.000000 5 H 1.088299 2.151542 3.379523 2.165175 0.000000 6 H 2.165176 3.379514 2.151539 1.088299 2.488779 7 C 2.878486 2.315508 3.025524 3.200292 3.492375 8 H 2.896251 2.527721 3.705307 3.489201 3.170335 9 C 3.200248 3.025374 2.315725 2.878613 3.956567 10 H 3.489169 3.705178 2.527877 2.896378 4.091980 11 H 3.386191 3.811759 1.089071 2.140839 4.273630 12 H 2.140846 1.089070 3.811761 3.386188 2.468889 13 C 2.920411 2.558906 1.515120 2.516979 4.007683 14 H 3.843475 3.326073 2.145558 3.382346 4.924980 15 H 3.485657 3.278463 2.124821 2.989023 4.524177 16 C 2.516921 1.515123 2.558885 2.920332 3.490423 17 H 3.382418 2.145616 3.326278 3.843600 4.285473 18 H 2.988694 2.124764 3.278187 3.485236 3.844594 19 O 4.373936 3.929503 3.029343 3.987489 5.233824 20 O 3.987347 3.029097 3.929669 4.373973 4.656026 21 C 4.709591 3.863055 3.863265 4.709681 5.547327 22 H 4.900629 3.923701 3.923877 4.900699 5.836274 23 H 5.723440 4.878893 4.879116 5.723540 6.499474 6 7 8 9 10 6 H 0.000000 7 C 3.956666 0.000000 8 H 4.092059 1.077270 0.000000 9 C 3.492567 1.389221 2.212780 0.000000 10 H 3.170558 2.212801 2.689227 1.077271 0.000000 11 H 2.468859 3.766579 4.480095 2.719317 2.631050 12 H 4.273643 2.719009 2.630802 3.766361 4.479922 13 C 3.490471 3.205876 4.061170 2.848334 3.507507 14 H 4.285409 3.327965 4.335633 2.790534 3.525926 15 H 3.844908 4.284927 5.091280 3.897145 4.447340 16 C 4.007599 2.848394 3.507592 3.205935 4.061195 17 H 4.925126 2.790979 3.526375 3.328377 4.336013 18 H 4.523702 3.897179 4.447363 4.284928 5.091185 19 O 4.656239 2.264852 3.241681 1.392897 2.081970 20 O 5.233918 1.392899 2.081965 2.264869 3.241720 21 C 5.547478 2.263078 3.209000 2.263091 3.209028 22 H 5.836390 2.942225 3.937359 2.942235 3.937371 23 H 6.499649 3.065488 3.850606 3.065500 3.850644 11 12 13 14 15 11 H 0.000000 12 H 4.889398 0.000000 13 C 2.214526 3.538737 0.000000 14 H 2.487428 4.214230 1.095546 0.000000 15 H 2.574122 4.218273 1.098886 1.748728 0.000000 16 C 3.538739 2.214523 1.558178 2.211014 2.183155 17 H 4.214485 2.487390 2.211003 2.367082 2.909182 18 H 4.218017 2.574178 2.183148 2.909430 2.283820 19 O 3.185790 4.622985 3.083211 2.507265 4.072348 20 O 4.623255 3.185385 3.617108 3.423537 4.671988 21 C 4.285170 4.284819 3.437919 2.832340 4.434297 22 H 4.367284 4.366980 3.092866 2.349945 3.936383 23 H 5.194537 5.194152 4.506289 3.808743 5.474273 16 17 18 19 20 16 C 0.000000 17 H 1.095549 0.000000 18 H 1.098888 1.748740 0.000000 19 O 3.617179 3.423921 4.672111 0.000000 20 O 3.083280 2.507705 4.072531 2.295839 0.000000 21 C 3.437995 2.832723 4.434528 1.424437 1.424426 22 H 3.092938 2.350204 3.936687 2.073838 2.073827 23 H 4.506366 3.809109 5.474531 2.072087 2.072082 21 22 23 21 C 0.000000 22 H 1.098669 0.000000 23 H 1.097996 1.800067 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109574 -0.704029 -0.726605 2 6 0 -1.193907 -1.364519 0.078360 3 6 0 -1.194150 1.364537 0.078120 4 6 0 -2.109705 0.703725 -0.726718 5 1 0 -2.649184 -1.244653 -1.501809 6 1 0 -2.649443 1.244126 -1.501988 7 6 0 0.758510 -0.694696 -0.970917 8 1 0 0.506249 -1.344778 -1.792055 9 6 0 0.758503 0.694525 -0.971075 10 1 0 0.506200 1.344450 -1.792326 11 1 0 -1.088861 2.444708 -0.012541 12 1 0 -1.088417 -2.444689 -0.012068 13 6 0 -0.792254 0.779262 1.416597 14 1 0 0.181219 1.183714 1.714910 15 1 0 -1.507296 1.142218 2.167948 16 6 0 -0.792329 -0.778916 1.416792 17 1 0 0.181001 -1.183369 1.715577 18 1 0 -1.507693 -1.141602 2.167970 19 8 0 1.815884 1.147916 -0.185871 20 8 0 1.815883 -1.147922 -0.185604 21 6 0 2.404047 0.000061 0.418704 22 1 0 2.199768 0.000183 1.498214 23 1 0 3.487472 0.000041 0.240416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127516 0.9486926 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986516827355 -1.330422335855 -1.373084274271 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986516827355 -1.330422335855 -1.373084274271 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986516827355 -1.330422335855 -1.373084274271 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986516827355 -1.330422335855 -1.373084274271 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256158004480 -2.578567686998 0.148079314529 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 -2.256158004480 -2.578567686998 0.148079314529 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 -2.256158004480 -2.578567686998 0.148079314529 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256158004480 -2.578567686998 0.148079314529 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256616293887 2.578601003534 0.147626093725 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256616293887 2.578601003534 0.147626093725 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256616293887 2.578601003534 0.147626093725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256616293887 2.578601003534 0.147626093725 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986764084559 1.329848335292 -1.373297545621 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.986764084559 1.329848335292 -1.373297545621 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.986764084559 1.329848335292 -1.373297545621 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986764084559 1.329848335292 -1.373297545621 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006232658647 -2.352053652425 -2.838008069214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006232658647 -2.352053652425 -2.838008069214 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006721100432 2.351057291689 -2.838346389061 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.006721100432 2.351057291689 -2.838346389061 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433376124158 -1.312784798617 -1.834766293865 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 C7 Shell 22 SP 3 bf 66 - 69 1.433376124158 -1.312784798617 -1.834766293865 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 C7 Shell 23 SP 1 bf 70 - 73 1.433376124158 -1.312784798617 -1.834766293865 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433376124158 -1.312784798617 -1.834766293865 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.956671965555 -2.541261466517 -3.386492832343 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.956671965555 -2.541261466517 -3.386492832343 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.433363179087 1.312462468836 -1.835066137392 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.433363179087 1.312462468836 -1.835066137392 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.433363179087 1.312462468836 -1.835066137392 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.433363179087 1.312462468836 -1.835066137392 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.956578493765 2.540641925945 -3.387006182166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.956578493765 2.540641925945 -3.387006182166 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.057649851648 4.619828670407 -0.023699529414 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.057649851648 4.619828670407 -0.023699529414 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.056810198990 -4.619793583966 -0.022804742069 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.056810198990 -4.619793583966 -0.022804742069 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.497142237858 1.472591840129 2.676980749007 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.497142237858 1.472591840129 2.676980749007 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.497142237858 1.472591840129 2.676980749007 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.497142237858 1.472591840129 2.676980749007 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.342454711906 2.236894520807 3.240709907814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.342454711906 2.236894520807 3.240709907814 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.848377170004 2.158478538635 4.096827716602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.848377170004 2.158478538635 4.096827716602 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.497285345420 -1.471937460583 2.677349307929 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.497285345420 -1.471937460583 2.677349307929 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.497285345420 -1.471937460583 2.677349307929 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.497285345420 -1.471937460583 2.677349307929 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.342042841925 -2.236242935893 3.241970132989 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.342042841925 -2.236242935893 3.241970132989 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.849126199830 -2.157315536577 4.096869275336 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.849126199830 -2.157315536577 4.096869275336 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431522787719 2.169247430614 -0.351245076349 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 O19 Shell 54 SP 3 bf 142 - 145 3.431522787719 2.169247430614 -0.351245076349 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 O19 Shell 55 SP 1 bf 146 - 149 3.431522787719 2.169247430614 -0.351245076349 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431522787719 2.169247430614 -0.351245076349 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431521947751 -2.169259025522 -0.350741627485 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 O20 Shell 58 SP 3 bf 157 - 160 3.431521947751 -2.169259025522 -0.350741627485 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 O20 Shell 59 SP 1 bf 161 - 164 3.431521947751 -2.169259025522 -0.350741627485 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431521947751 -2.169259025522 -0.350741627485 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.542991035299 0.000114746599 0.791235416833 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.542991035299 0.000114746599 0.791235416833 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.542991035299 0.000114746599 0.791235416833 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.542991035299 0.000114746599 0.791235416833 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.156958597586 0.000345083162 2.831214993403 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.156958597586 0.000345083162 2.831214993403 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.590367415143 0.000077229967 0.454319563550 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.590367415143 0.000077229967 0.454319563550 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 650.5347923068 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Exo TS better.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) = -500.488668994 A.U. after 1 cycles NFock= 1 Conv=0.28D-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 8.74D+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 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00082 -0.00084 0.00019 0.00040 0.00110 7 3PX 0.00034 -0.00032 0.00024 -0.00002 0.00054 8 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 9 3PZ 0.00024 -0.00016 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 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 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00081 0.00081 -0.00079 0.00149 -0.00368 22 3PX -0.00006 -0.00012 -0.00019 0.00090 -0.00075 23 3PY -0.00039 0.00030 -0.00067 0.00037 -0.00137 24 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 32 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00115 0.00007 -0.00079 0.00147 0.00369 37 3PX -0.00003 -0.00012 -0.00019 0.00090 0.00076 38 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 39 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 47 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 49 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 51 3S -0.00117 -0.00009 0.00019 0.00041 -0.00110 52 3PX -0.00046 -0.00002 0.00024 -0.00002 -0.00054 53 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 54 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 55 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 60 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 62 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 64 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 65 7 C 1S -0.00001 0.00001 -0.00012 0.70405 -0.70035 66 2S -0.00007 0.00030 -0.00038 0.03470 -0.03550 67 2PX 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170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00036 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 187 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 188 23 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 189 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42487 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 187 2S -0.00105 0.01599 0.00409 0.00000 0.05685 188 23 H 1S -0.00189 0.03335 0.09741 0.00000 0.00385 189 2S -0.00112 0.01682 0.05688 0.00000 0.00314 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 187 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 188 23 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 189 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.12138 0.19879 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01185 -0.04733 0.11454 0.16572 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32195 8 3PY 0.20204 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61237 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 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 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68244 36 3S 0.59618 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25796 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74796 50 2PZ 0.68314 51 3S 0.50002 52 3PX 0.32197 53 3PY 0.20202 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00154 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59316 68 2PY 0.75710 69 2PZ 0.65429 70 3S 0.49499 71 3PX 0.25385 72 3PY 0.17400 73 3PZ 0.26763 74 4XX -0.00742 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52971 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59317 85 2PY 0.75708 86 2PZ 0.65431 87 3S 0.49498 88 3PX 0.25386 89 3PY 0.17399 90 3PZ 0.26763 91 4XX -0.00743 92 4YY 0.00526 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58935 109 3PX 0.33284 110 3PY 0.27010 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00968 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32146 120 15 H 1S 0.52953 121 2S 0.32410 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58935 128 3PX 0.33283 129 3PY 0.27009 130 3PZ 0.28728 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32148 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96358 145 2PZ 1.01234 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55961 149 3PZ 0.56877 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93698 159 2PY 0.96356 160 2PZ 1.01236 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55959 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24766 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54161 187 2S 0.31784 188 23 H 1S 0.54013 189 2S 0.30933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906267 0.553401 -0.043943 0.509928 0.367132 -0.051752 2 C 0.553401 4.999289 -0.022711 -0.043944 -0.052128 0.006077 3 C -0.043943 -0.022711 4.999247 0.553436 0.006077 -0.052126 4 C 0.509928 -0.043944 0.553436 4.906196 -0.051750 0.367130 5 H 0.367132 -0.052128 0.006077 -0.051750 0.624218 -0.007408 6 H -0.051752 0.006077 -0.052126 0.367130 -0.007408 0.624219 7 C -0.016904 0.109667 -0.006325 -0.022830 0.000631 -0.000074 8 H -0.004215 -0.018631 0.001041 0.002106 0.000298 0.000020 9 C -0.022839 -0.006324 0.109649 -0.016884 -0.000074 0.000631 10 H 0.002107 0.001041 -0.018621 -0.004214 0.000020 0.000298 11 H 0.007379 0.000137 0.361913 -0.042415 -0.000145 -0.007995 12 H -0.042416 0.361915 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031232 -0.033020 0.374478 -0.023519 -0.000156 0.005698 14 H 0.001074 0.001387 -0.033822 0.003492 0.000017 -0.000199 15 H 0.001687 0.002385 -0.039429 -0.005860 -0.000001 -0.000050 16 C -0.023518 0.374473 -0.033027 -0.031229 0.005698 -0.000156 17 H 0.003494 -0.033811 0.001390 0.001073 -0.000199 0.000017 18 H -0.005866 -0.039439 0.002383 0.001689 -0.000050 -0.000001 19 O 0.000474 -0.000389 -0.010793 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010799 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016904 -0.004215 -0.022839 0.002107 0.007379 -0.042416 2 C 0.109667 -0.018631 -0.006324 0.001041 0.000137 0.361915 3 C -0.006325 0.001041 0.109649 -0.018621 0.361913 0.000137 4 C -0.022830 0.002106 -0.016884 -0.004214 -0.042415 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923714 0.381034 0.490222 -0.042177 0.001099 -0.008905 8 H 0.381034 0.540700 -0.042178 -0.000192 -0.000034 -0.000381 9 C 0.490222 -0.042178 4.923717 0.381031 -0.008899 0.001100 10 H -0.042177 -0.000192 0.381031 0.540690 -0.000379 -0.000034 11 H 0.001099 -0.000034 -0.008899 -0.000379 0.613634 -0.000004 12 H -0.008905 -0.000381 0.001100 -0.000034 -0.000004 0.613631 13 C -0.014419 0.000286 -0.004115 0.000460 -0.051200 0.005215 14 H 0.000553 -0.000050 -0.010515 0.000523 -0.000664 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000657 -0.000112 16 C -0.004126 0.000462 -0.014423 0.000286 0.005215 -0.051199 17 H -0.010500 0.000522 0.000554 -0.000050 -0.000156 -0.000667 18 H 0.002065 -0.000059 0.000341 0.000003 -0.000112 -0.000655 19 O -0.039178 0.002500 0.230651 -0.036732 0.000523 -0.000011 20 O 0.230647 -0.036732 -0.039177 0.002500 -0.000011 0.000524 21 C -0.058176 0.005649 -0.058174 0.005649 -0.000038 -0.000038 22 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 23 H 0.003982 0.000081 0.003983 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031232 0.001074 0.001687 -0.023518 0.003494 -0.005866 2 C -0.033020 0.001387 0.002385 0.374473 -0.033811 -0.039439 3 C 0.374478 -0.033822 -0.039429 -0.033027 0.001390 0.002383 4 C -0.023519 0.003492 -0.005860 -0.031229 0.001073 0.001689 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014419 0.000553 0.000341 -0.004126 -0.010500 0.002065 8 H 0.000286 -0.000050 0.000003 0.000462 0.000522 -0.000059 9 C -0.004115 -0.010515 0.002064 -0.014423 0.000554 0.000341 10 H 0.000460 0.000523 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051200 -0.000664 -0.000657 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000667 -0.000655 13 C 5.060601 0.352741 0.375818 0.333679 -0.027677 -0.034060 14 H 0.352741 0.605954 -0.042571 -0.027675 -0.012412 0.004406 15 H 0.375818 -0.042571 0.602096 -0.034061 0.004404 -0.012447 16 C 0.333679 -0.027675 -0.034061 5.060580 0.352752 0.375820 17 H -0.027677 -0.012412 0.004404 0.352752 0.605942 -0.042566 18 H -0.034060 0.004406 -0.012447 0.375820 -0.042566 0.602093 19 O -0.004502 0.013086 0.000029 0.000321 0.000123 -0.000028 20 O 0.000320 0.000124 -0.000028 -0.004492 0.013071 0.000029 21 C -0.000449 -0.000292 -0.000014 -0.000449 -0.000291 -0.000014 22 H 0.000523 -0.001806 0.000088 0.000521 -0.001802 0.000088 23 H 0.000065 0.000259 -0.000002 0.000066 0.000259 -0.000002 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 2 C -0.000389 -0.010799 0.000260 0.000715 -0.000074 3 C -0.010793 -0.000388 0.000260 0.000715 -0.000074 4 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039178 0.230647 -0.058176 0.004888 0.003982 8 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 9 C 0.230651 -0.039177 -0.058174 0.004888 0.003983 10 H -0.036732 0.002500 0.005649 -0.000394 0.000081 11 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000524 -0.000038 0.000009 0.000000 13 C -0.004502 0.000320 -0.000449 0.000523 0.000065 14 H 0.013086 0.000124 -0.000292 -0.001806 0.000259 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000321 -0.004492 -0.000449 0.000521 0.000066 17 H 0.000123 0.013071 -0.000291 -0.001802 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190558 -0.042487 0.255653 -0.050948 -0.035468 20 O -0.042487 8.190572 0.255656 -0.050950 -0.035469 21 C 0.255653 0.255656 4.669071 0.360618 0.366229 22 H -0.050948 -0.050950 0.360618 0.665554 -0.072752 23 H -0.035468 -0.035469 0.366229 -0.072752 0.618286 Mulliken charges: 1 1 C -0.110653 2 C -0.149478 3 C -0.149465 4 C -0.110654 5 H 0.115826 6 H 0.115828 7 C 0.074772 8 H 0.168165 9 C 0.074774 10 H 0.168163 11 H 0.122802 12 H 0.122809 13 C -0.285535 14 H 0.146546 15 H 0.146374 16 C -0.285516 17 H 0.146531 18 H 0.146382 19 O -0.473950 20 O -0.473953 21 C 0.199142 22 H 0.140551 23 H 0.150538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C -0.026663 4 C 0.005174 7 C 0.242937 9 C 0.242937 13 C 0.007385 16 C 0.007397 19 O -0.473950 20 O -0.473953 21 C 0.490231 APT charges: 1 1 C -0.099234 2 C 0.123540 3 C 0.123489 4 C -0.099142 5 H 0.001912 6 H 0.001912 7 C 0.345728 8 H 0.008169 9 C 0.345745 10 H 0.008173 11 H -0.027094 12 H -0.027086 13 C 0.068938 14 H -0.021292 15 H -0.041896 16 C 0.068951 17 H -0.021305 18 H -0.041898 19 O -0.678532 20 O -0.678473 21 C 0.788417 22 H -0.070690 23 H -0.078333 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097322 2 C 0.096454 3 C 0.096395 4 C -0.097230 7 C 0.353897 9 C 0.353918 13 C 0.005750 16 C 0.005748 19 O -0.678532 20 O -0.678473 21 C 0.639395 Electronic spatial extent (au): = 1462.8659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3306 YYY= -0.0014 ZZZ= -4.5903 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3311 YYYY= -454.0201 ZZZZ= -400.8121 XXXY= 0.0009 XXXZ= 25.2474 YYYX= -0.0023 YYYZ= 0.0012 ZZZX= -1.4230 ZZZY= -0.0020 XXYY= -270.3032 XXZZ= -230.4581 YYZZ= -137.0173 XXYZ= 0.0020 YYXZ= 2.4754 ZZXY= -0.0009 N-N= 6.505347923068D+02 E-N=-2.466038079482D+03 KE= 4.958567401047D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176830 29.026284 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890008 7 O -10.186414 15.884506 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107170 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400528 15 O -0.765909 1.721683 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756534 20 O -0.603989 1.457206 21 O -0.584677 1.408521 22 O -0.532375 1.336076 23 O -0.511542 1.178824 24 O -0.494177 0.996032 25 O -0.470196 1.352490 26 O -0.446711 1.573918 27 O -0.443553 1.143034 28 O -0.441043 1.573754 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719107 32 O -0.384147 1.292317 33 O -0.373292 1.575200 34 O -0.355257 2.366483 35 O -0.348819 1.413678 36 O -0.328580 1.796961 37 O -0.319425 1.470151 38 O -0.317080 1.391307 39 O -0.286259 1.368460 40 O -0.198006 1.279521 41 O -0.185597 1.798741 42 V -0.006986 1.479528 43 V 0.010188 1.673713 44 V 0.083786 0.940083 45 V 0.112325 0.984514 46 V 0.119134 1.770354 47 V 0.122466 1.842670 48 V 0.123157 0.999986 49 V 0.135170 1.073434 50 V 0.144243 1.535420 51 V 0.145258 1.041200 52 V 0.163943 1.653375 53 V 0.171442 1.388376 54 V 0.177647 1.367807 55 V 0.192701 1.270980 56 V 0.197772 2.353389 57 V 0.203001 1.219662 58 V 0.228888 1.314353 59 V 0.236117 1.143584 60 V 0.242722 1.412684 61 V 0.249114 1.439826 62 V 0.304389 1.683473 63 V 0.313625 1.479592 64 V 0.326617 1.752309 65 V 0.370134 2.525633 66 V 0.432158 1.929583 67 V 0.473980 1.814295 68 V 0.477971 1.842659 69 V 0.491401 1.616044 70 V 0.508307 2.036387 71 V 0.523167 2.095520 72 V 0.546532 2.522550 73 V 0.547871 1.755756 74 V 0.548668 2.108102 75 V 0.568907 2.371583 76 V 0.579344 2.171921 77 V 0.607434 2.323822 78 V 0.613354 1.950981 79 V 0.618226 1.942445 80 V 0.636305 2.358906 81 V 0.663089 2.521669 82 V 0.678634 2.532043 83 V 0.712831 2.399499 84 V 0.722927 2.418487 85 V 0.740942 2.512550 86 V 0.751900 2.579568 87 V 0.775363 2.174652 88 V 0.795746 2.393704 89 V 0.798773 2.614823 90 V 0.810710 2.532987 91 V 0.828473 2.500810 92 V 0.842111 2.285814 93 V 0.854432 2.766061 94 V 0.864505 2.706408 95 V 0.880606 2.597068 96 V 0.884448 2.489275 97 V 0.885197 2.710953 98 V 0.887089 2.868305 99 V 0.898056 2.577239 100 V 0.913855 2.700554 101 V 0.937165 2.656041 102 V 0.940304 2.589414 103 V 0.951236 2.714935 104 V 1.007936 2.256277 105 V 1.014390 2.336377 106 V 1.022948 2.836204 107 V 1.027251 2.464858 108 V 1.092088 3.076119 109 V 1.099205 2.654195 110 V 1.114140 2.823577 111 V 1.149206 2.616013 112 V 1.151875 2.999892 113 V 1.189465 2.470872 114 V 1.204054 2.548158 115 V 1.251268 2.394757 116 V 1.264387 2.522642 117 V 1.367263 2.620159 118 V 1.370460 2.851769 119 V 1.398333 2.557558 120 V 1.427038 2.655113 121 V 1.432163 2.569740 122 V 1.438600 2.643862 123 V 1.475739 2.604535 124 V 1.492041 2.727373 125 V 1.526426 2.731802 126 V 1.585296 2.729112 127 V 1.639989 2.848131 128 V 1.661094 2.867850 129 V 1.720443 2.847294 130 V 1.723417 2.956498 131 V 1.758449 2.890034 132 V 1.770891 3.084049 133 V 1.794190 3.089684 134 V 1.860007 3.080341 135 V 1.877783 3.223053 136 V 1.885342 3.369064 137 V 1.908422 3.243955 138 V 1.935620 3.247706 139 V 1.958247 3.419420 140 V 1.976522 3.549611 141 V 1.978381 3.699186 142 V 1.981014 3.551891 143 V 2.000535 3.502410 144 V 2.019366 3.666495 145 V 2.041609 3.521292 146 V 2.088900 3.490912 147 V 2.120237 3.689762 148 V 2.140827 3.517958 149 V 2.160188 3.640535 150 V 2.230130 3.506001 151 V 2.254877 3.549653 152 V 2.262026 3.557635 153 V 2.279915 3.600191 154 V 2.291931 3.680239 155 V 2.309614 3.817477 156 V 2.318551 3.601922 157 V 2.371169 3.779160 158 V 2.401508 3.844965 159 V 2.434357 3.875078 160 V 2.448088 3.771404 161 V 2.451442 3.854184 162 V 2.484078 3.927508 163 V 2.522245 3.909227 164 V 2.545379 4.007367 165 V 2.598900 4.362536 166 V 2.627405 4.427867 167 V 2.645181 4.262202 168 V 2.675686 4.223223 169 V 2.692959 4.304453 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765917 4.303028 173 V 2.803899 4.577678 174 V 2.866864 4.485887 175 V 2.879953 4.651925 176 V 2.944564 4.768118 177 V 3.105760 4.916553 178 V 3.131189 4.838727 179 V 4.006222 10.862464 180 V 4.105777 10.794559 181 V 4.127667 10.147716 182 V 4.252022 10.394601 183 V 4.268090 10.250247 184 V 4.362069 10.479363 185 V 4.370178 10.258845 186 V 4.448584 10.340601 187 V 4.489349 10.367748 188 V 4.649655 10.705344 189 V 4.874520 11.552619 Total kinetic energy from orbitals= 4.958567401047D+02 Exact polarizability: 121.186 0.000 96.577 6.401 0.001 86.090 Approx polarizability: 204.011 0.004 180.117 8.211 -0.002 127.240 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 --- -528.8179 -6.6239 0.0008 0.0009 0.0011 1.1228 Low frequencies --- 12.4694 98.5338 123.3626 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5949504 5.1133294 9.0031073 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 -- -528.8178 98.5291 123.3592 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1091 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 6 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 7 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 8 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 9 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 11 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 12 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.01 0.00 0.03 13 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 14 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 15 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 16 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 17 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 18 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 19 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 20 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 23 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1431 173.0645 200.1031 Red. masses -- 4.5152 4.0357 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4418 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 5 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 6 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 7 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 8 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 9 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 11 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 12 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 14 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 15 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 16 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 17 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 18 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 19 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 20 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 21 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 22 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 23 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2576 278.3724 369.6632 Red. masses -- 6.9576 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 6 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 8 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 10 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 11 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 14 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 15 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 16 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 17 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 18 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 19 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 20 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8230 539.4781 592.9143 Red. masses -- 4.7175 4.0281 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5667 0.8389 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.06 0.16 2 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.11 0.03 0.01 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.10 0.04 -0.01 4 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 5 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 6 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 7 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 8 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 9 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 10 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 11 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 12 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 13 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 14 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 15 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 16 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 17 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 18 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 19 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 20 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 23 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6406 707.3964 745.7558 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5964 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 2 6 -0.02 0.31 0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 3 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 4 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 5 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 6 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 7 6 0.05 -0.02 -0.07 0.01 0.02 0.03 0.09 -0.02 0.09 8 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 -0.14 0.22 -0.04 9 6 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.09 10 1 0.20 0.00 -0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 11 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 12 1 -0.04 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 13 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 14 1 0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 15 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 16 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 17 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 18 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 19 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 22 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 23 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 16 17 18 A A A Frequencies -- 782.8980 811.9929 834.9241 Red. masses -- 1.2028 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7271 0.0033 19.2688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.03 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 4 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 5 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 6 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 8 1 0.36 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 10 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 11 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 12 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 13 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 14 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 15 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 16 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 17 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.02 0.05 18 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 19 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 20 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 840.1800 855.6480 875.8253 Red. masses -- 2.2467 1.4308 3.2615 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 2 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 3 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.05 0.01 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 5 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 6 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 7 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 8 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 9 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 10 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 11 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 12 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 13 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 14 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 15 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 16 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 17 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 18 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8031 948.6799 961.8719 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6119 48.4215 1.5857 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 -0.02 -0.01 0.04 0.03 -0.03 -0.04 2 6 -0.02 0.12 0.09 0.00 0.03 0.02 -0.05 -0.01 0.06 3 6 0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 0.01 0.06 4 6 -0.04 -0.04 -0.04 0.02 -0.01 -0.04 0.03 0.03 -0.04 5 1 0.22 -0.24 0.07 0.22 -0.03 -0.11 -0.24 -0.10 0.19 6 1 -0.22 -0.24 -0.07 -0.22 -0.03 0.11 -0.25 0.10 0.20 7 6 -0.03 0.00 -0.01 0.04 -0.01 0.03 0.00 0.03 0.03 8 1 0.01 0.10 -0.11 0.39 -0.20 0.06 0.12 0.20 -0.15 9 6 0.03 0.00 0.01 -0.04 -0.01 -0.03 0.00 -0.03 0.03 10 1 -0.01 0.10 0.11 -0.39 -0.20 -0.06 0.12 -0.20 -0.15 11 1 0.05 0.11 -0.25 0.05 0.02 -0.08 0.50 -0.07 -0.15 12 1 -0.05 0.11 0.26 -0.06 0.02 0.08 0.50 0.07 -0.15 13 6 0.05 -0.04 0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 14 1 0.09 -0.24 0.28 0.02 -0.06 0.06 -0.03 0.01 0.01 15 1 0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 -0.15 0.02 16 6 -0.05 -0.04 -0.14 -0.01 -0.01 -0.04 0.00 0.04 -0.02 17 1 -0.09 -0.24 -0.28 -0.02 -0.06 -0.06 -0.03 -0.01 0.01 18 1 -0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 0.15 0.02 19 8 -0.01 -0.04 -0.01 -0.03 0.16 -0.03 -0.01 -0.02 -0.01 20 8 0.01 -0.04 0.01 0.03 0.16 0.03 -0.01 0.02 -0.01 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 23 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4948 1007.0789 1012.0946 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9708 19.6793 7.3886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 3 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 5 1 0.51 0.13 -0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 6 1 -0.51 0.13 0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 7 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 8 1 -0.07 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 9 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 10 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 11 1 0.13 -0.11 0.01 -0.23 0.00 0.02 -0.49 0.00 0.34 12 1 -0.13 -0.11 -0.01 -0.23 0.00 0.02 0.49 0.00 -0.33 13 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 14 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 15 1 0.06 0.08 0.12 0.04 0.12 0.00 0.01 0.05 0.06 16 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 17 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 18 1 -0.06 0.07 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 19 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 0.17 -0.02 0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 23 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1022.2364 1053.6335 1071.1442 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1917 5.9461 96.9389 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 2 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 3 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 4 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 6 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 7 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 8 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 10 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 11 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 12 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 13 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 14 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 15 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 16 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 17 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 18 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 19 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 20 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 23 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.3076 1111.4542 1158.1975 Red. masses -- 3.1550 1.7231 1.4831 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6398 0.6254 6.9887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 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 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 6 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 7 6 0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 8 1 0.58 0.12 -0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 9 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 10 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 11 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 12 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 13 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 15 1 0.05 0.01 0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 16 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 17 1 -0.01 -0.05 0.09 0.01 0.16 0.12 0.01 0.03 0.02 18 1 -0.05 0.01 -0.08 0.03 0.24 0.11 -0.01 -0.03 -0.02 19 8 0.10 -0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 20 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 0.05 21 6 0.00 0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 22 1 0.00 -0.19 0.00 0.01 0.00 0.01 -0.61 0.00 -0.29 23 1 0.00 -0.16 0.00 0.01 0.00 0.01 0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5435 1184.7840 1206.1949 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0203 0.0018 208.2170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 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 0.02 0.00 0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 -0.01 0.00 5 1 -0.17 0.38 -0.15 -0.16 0.36 -0.15 -0.10 0.23 -0.09 6 1 -0.17 -0.38 -0.15 0.16 0.36 0.15 -0.10 -0.23 -0.09 7 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 8 1 0.00 -0.03 0.05 0.00 0.00 0.01 -0.31 0.31 -0.18 9 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 10 1 0.00 0.03 0.05 0.00 0.00 -0.01 -0.31 -0.31 -0.18 11 1 0.18 0.02 0.37 -0.29 -0.05 -0.46 0.10 0.00 0.18 12 1 0.18 -0.02 0.37 0.29 -0.05 0.46 0.10 0.00 0.18 13 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 14 1 -0.06 0.28 -0.19 0.01 -0.06 0.04 0.02 -0.01 0.02 15 1 0.02 -0.03 0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 16 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 17 1 -0.06 -0.28 -0.19 -0.01 -0.06 -0.04 0.02 0.01 0.02 18 1 0.02 0.03 0.05 -0.01 -0.10 -0.05 -0.07 -0.27 -0.20 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 21 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 23 1 0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 37 38 39 A A A Frequencies -- 1208.1339 1236.3044 1298.8964 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.3015 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 -0.01 0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 7 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 8 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 9 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 10 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 11 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 12 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 15 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 17 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 19 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 20 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2838 1318.7118 1371.3560 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 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 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 7 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 10 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 13 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 14 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 15 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 -0.08 0.24 -0.18 16 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 17 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 18 1 0.01 0.05 0.03 0.07 0.23 0.17 0.08 0.24 0.18 19 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1403.4386 1453.8210 1464.5510 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0479 4.2217 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.03 -0.06 0.03 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 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 5 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 0.01 -0.01 6 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 0.01 7 6 0.00 0.00 0.00 -0.07 0.21 -0.01 -0.04 0.03 -0.03 8 1 0.01 0.00 -0.01 0.39 -0.15 0.17 0.10 -0.14 0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 0.04 0.03 0.03 10 1 -0.01 0.00 0.01 0.39 0.15 0.17 -0.10 -0.14 -0.05 11 1 0.21 0.05 0.30 0.04 -0.03 0.27 0.01 0.00 0.00 12 1 -0.21 0.05 -0.30 0.04 0.03 0.27 -0.01 0.00 0.00 13 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 14 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 -0.02 0.05 0.00 15 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 0.02 0.02 0.01 16 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 17 1 0.01 0.24 0.16 0.07 0.20 0.11 0.02 0.05 0.00 18 1 0.07 0.16 0.11 0.02 0.24 0.17 -0.02 0.02 -0.01 19 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 -0.70 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1482.8112 1521.1474 1540.2829 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0262 1.3330 6.2107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 2 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 5 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 -0.03 0.05 -0.02 6 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 7 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 8 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 9 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 10 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 11 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 14 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 15 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 16 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 17 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 18 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 23 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 49 50 51 A A A Frequencies -- 1559.5855 1583.0467 1601.7122 Red. masses -- 2.9908 1.0960 3.6475 Frc consts -- 4.2860 1.6183 5.5133 IR Inten -- 8.0769 7.1228 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 3 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 6 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 7 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 9 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 11 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 13 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 14 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 15 1 -0.28 -0.09 -0.22 -0.04 -0.03 -0.03 -0.11 -0.07 -0.09 16 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 17 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 18 1 -0.28 0.08 -0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 19 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 23 1 0.00 0.00 0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4176 3020.9053 3036.3404 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8096 IR Inten -- 20.5769 106.6176 72.4744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 14 1 0.12 0.04 0.02 0.04 0.01 0.01 -0.19 -0.07 -0.04 15 1 -0.46 0.22 0.47 -0.02 0.01 0.01 0.45 -0.21 -0.45 16 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 17 1 -0.12 0.04 -0.02 0.04 -0.01 0.01 -0.19 0.07 -0.04 18 1 0.46 0.22 -0.47 -0.02 -0.01 0.01 0.45 0.21 -0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 -0.82 0.01 0.00 -0.05 23 1 0.00 0.00 0.00 -0.52 0.00 0.11 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2218 3069.1122 3087.3799 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5392 7.6583 35.9170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 -0.02 0.62 0.25 0.18 0.60 0.24 0.18 15 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 16 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 -0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 23 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 58 59 60 A A A Frequencies -- 3153.4892 3159.2505 3171.8837 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9197 5.7973 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 5 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 6 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8077 3290.9072 3307.6457 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7684 0.0857 1.5879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 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 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 9 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 11 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 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 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.861901782.017631902.34567 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00003 Z -0.01599 -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): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.1 (Joules/Mol) 121.69935 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.49 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.09 1260.12 1330.58 1364.94 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.39 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.41 4415.76 4442.05 4537.16 4545.45 4563.63 4583.66 4734.88 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 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 0.429079D-73 -73.367463 -168.934826 Total V=0 0.689717D+16 15.838671 36.469888 Vib (Bot) 0.908504D-87 -87.041673 -200.420859 Vib (Bot) 1 0.208350D+01 0.318794 0.734051 Vib (Bot) 2 0.165530D+01 0.218877 0.503982 Vib (Bot) 3 0.150653D+01 0.177979 0.409811 Vib (Bot) 4 0.116328D+01 0.065685 0.151246 Vib (Bot) 5 0.996424D+00 -0.001556 -0.003583 Vib (Bot) 6 0.801193D+00 -0.096263 -0.221653 Vib (Bot) 7 0.691256D+00 -0.160361 -0.369245 Vib (Bot) 8 0.492613D+00 -0.307494 -0.708031 Vib (Bot) 9 0.321389D+00 -0.492969 -1.135104 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371705 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146036D+03 2.164460 4.983854 Vib (V=0) 1 0.264266D+01 0.422041 0.971785 Vib (V=0) 2 0.222917D+01 0.348143 0.801628 Vib (V=0) 3 0.208734D+01 0.319593 0.735890 Vib (V=0) 4 0.176619D+01 0.247036 0.568822 Vib (V=0) 5 0.161484D+01 0.208129 0.479234 Vib (V=0) 6 0.144441D+01 0.159691 0.367701 Vib (V=0) 7 0.135313D+01 0.131340 0.302422 Vib (V=0) 8 0.120190D+01 0.079869 0.183906 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640665D+06 5.806631 13.370263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004228 0.000000501 -0.000001923 2 6 0.000004924 -0.000000539 0.000001110 3 6 -0.000003165 -0.000003949 -0.000001564 4 6 0.000003997 0.000001910 0.000005194 5 1 0.000000522 0.000000315 -0.000000235 6 1 0.000000749 -0.000000055 -0.000000671 7 6 -0.000008949 -0.000002857 0.000000817 8 1 -0.000000563 -0.000000750 -0.000000766 9 6 0.000002621 0.000001267 -0.000002374 10 1 -0.000001475 -0.000000747 0.000000964 11 1 0.000001469 -0.000000335 -0.000001599 12 1 -0.000001497 -0.000000177 -0.000001254 13 6 0.000000438 0.000001179 -0.000001481 14 1 0.000000117 0.000000793 0.000002693 15 1 -0.000001446 0.000000502 -0.000000336 16 6 -0.000000464 0.000000020 0.000004019 17 1 -0.000000940 -0.000000943 -0.000002371 18 1 0.000001503 -0.000000267 0.000001330 19 8 0.000000793 0.000004309 0.000001870 20 8 0.000001964 -0.000002821 -0.000002518 21 6 0.000003555 0.000001493 0.000000625 22 1 0.000000402 0.000000551 -0.000001354 23 1 -0.000000326 0.000000598 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008949 RMS 0.000002224 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004815 RMS 0.000000916 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56541 0.56534 -0.16959 0.16958 0.14496 D67 D56 D54 R13 D3 1 -0.14494 -0.11839 0.11836 -0.11436 -0.11054 Angle between quadratic step and forces= 74.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009410 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 4.37609 0.00000 0.00000 -0.00018 -0.00018 4.37590 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R15 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44075 0.00000 0.00000 0.00041 0.00041 4.44116 R21 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44124 0.00000 0.00000 -0.00008 -0.00008 4.44116 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A1 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A5 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A6 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A7 1.73920 0.00000 0.00000 0.00003 0.00003 1.73924 A8 1.63586 0.00000 0.00000 -0.00007 -0.00007 1.63579 A9 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A10 1.72733 0.00000 0.00000 0.00001 0.00001 1.72733 A11 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A12 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A13 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A14 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A15 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A16 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A20 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A21 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A22 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A25 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A26 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A27 1.86557 0.00000 0.00000 0.00001 0.00001 1.86557 A28 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A29 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A30 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A32 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A33 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A35 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A37 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A38 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A39 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A40 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A41 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A42 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A44 2.15557 0.00000 0.00000 0.00011 0.00011 2.15568 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05553 A54 1.82386 0.00000 0.00000 0.00012 0.00012 1.82398 A55 1.82402 0.00000 0.00000 -0.00004 -0.00004 1.82398 D1 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D2 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D3 0.60098 0.00000 0.00000 -0.00005 -0.00005 0.60093 D4 1.75991 0.00000 0.00000 0.00002 0.00002 1.75993 D5 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09754 D6 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.90010 0.00000 0.00000 -0.00007 -0.00007 2.90002 D9 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25621 D12 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D13 3.02082 0.00000 0.00000 -0.00001 -0.00001 3.02080 D14 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87103 D15 3.11380 0.00000 0.00000 -0.00005 -0.00005 3.11376 D16 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13514 D17 2.90775 0.00000 0.00000 -0.00004 -0.00004 2.90771 D18 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D19 0.90158 0.00000 0.00000 -0.00003 -0.00003 0.90154 D20 -0.56943 0.00000 0.00000 0.00022 0.00022 -0.56921 D21 -2.75027 0.00000 0.00000 0.00023 0.00023 -2.75004 D22 1.53573 0.00000 0.00000 0.00024 0.00024 1.53597 D23 1.22207 0.00000 0.00000 0.00012 0.00012 1.22219 D24 -0.95878 0.00000 0.00000 0.00014 0.00014 -0.95864 D25 -2.95596 0.00000 0.00000 0.00014 0.00014 -2.95582 D26 3.01188 0.00000 0.00000 0.00012 0.00012 3.01200 D27 0.83103 0.00000 0.00000 0.00014 0.00014 0.83118 D28 -1.16615 0.00000 0.00000 0.00015 0.00015 -1.16600 D29 1.13874 0.00000 0.00000 0.00009 0.00009 1.13883 D30 -1.76007 0.00000 0.00000 0.00014 0.00014 -1.75993 D31 2.99630 0.00000 0.00000 -0.00001 -0.00001 2.99629 D32 0.09749 0.00000 0.00000 0.00005 0.00005 0.09753 D33 -0.60087 0.00000 0.00000 -0.00005 -0.00005 -0.60092 D34 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D35 -0.98647 0.00000 0.00000 -0.00005 -0.00005 -0.98652 D36 1.25628 0.00000 0.00000 -0.00006 -0.00006 1.25622 D37 -3.02073 0.00000 0.00000 -0.00007 -0.00007 -3.02080 D38 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D39 -0.87098 0.00000 0.00000 -0.00005 -0.00005 -0.87102 D40 1.13520 0.00000 0.00000 -0.00006 -0.00006 1.13514 D41 1.13279 0.00000 0.00000 -0.00005 -0.00005 1.13274 D42 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D43 -0.90146 0.00000 0.00000 -0.00008 -0.00008 -0.90154 D44 2.74979 0.00000 0.00000 0.00024 0.00024 2.75003 D45 -1.53622 0.00000 0.00000 0.00025 0.00025 -1.53598 D46 0.56899 0.00000 0.00000 0.00021 0.00021 0.56920 D47 0.95847 0.00000 0.00000 0.00017 0.00017 0.95864 D48 2.95564 0.00000 0.00000 0.00017 0.00017 2.95581 D49 -1.22233 0.00000 0.00000 0.00014 0.00014 -1.22219 D50 -0.83138 0.00000 0.00000 0.00020 0.00020 -0.83118 D51 1.16580 0.00000 0.00000 0.00020 0.00020 1.16600 D52 -3.01217 0.00000 0.00000 0.00017 0.00017 -3.01200 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 -1.76581 0.00000 0.00000 0.00003 0.00003 -1.76578 D55 2.00971 0.00000 0.00000 0.00004 0.00004 2.00976 D56 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D57 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D58 -2.50761 0.00000 0.00000 -0.00004 -0.00004 -2.50764 D59 -2.00972 0.00000 0.00000 -0.00003 -0.00003 -2.00976 D60 2.50767 0.00000 0.00000 -0.00002 -0.00002 2.50765 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -1.91004 0.00000 0.00000 0.00003 0.00003 -1.91001 D63 2.69573 0.00000 0.00000 0.00006 0.00006 2.69579 D64 0.09890 0.00000 0.00000 0.00003 0.00003 0.09893 D65 1.90999 0.00000 0.00000 0.00001 0.00001 1.91001 D66 -0.09891 0.00000 0.00000 -0.00002 -0.00002 -0.09892 D67 -2.69580 0.00000 0.00000 0.00000 0.00000 -2.69580 D68 -1.77152 0.00000 0.00000 0.00028 0.00028 -1.77124 D69 2.49193 0.00000 0.00000 0.00030 0.00030 2.49223 D70 0.42000 0.00000 0.00000 0.00031 0.00031 0.42031 D71 0.00028 0.00000 0.00000 -0.00027 -0.00027 0.00000 D72 2.16032 0.00000 0.00000 -0.00032 -0.00032 2.16000 D73 -2.08886 0.00000 0.00000 -0.00032 -0.00032 -2.08918 D74 -2.15966 0.00000 0.00000 -0.00033 -0.00033 -2.15999 D75 0.00038 0.00000 0.00000 -0.00037 -0.00037 0.00000 D76 2.03439 0.00000 0.00000 -0.00037 -0.00037 2.03402 D77 2.08951 0.00000 0.00000 -0.00033 -0.00033 2.08919 D78 -2.03363 0.00000 0.00000 -0.00037 -0.00037 -2.03401 D79 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D80 -0.45425 0.00000 0.00000 -0.00017 -0.00017 -0.45443 D81 1.26806 0.00000 0.00000 -0.00029 -0.00029 1.26777 D82 1.77110 0.00000 0.00000 0.00013 0.00013 1.77124 D83 -0.42049 0.00000 0.00000 0.00017 0.00017 -0.42032 D84 -2.49239 0.00000 0.00000 0.00016 0.00016 -2.49224 D85 0.45446 0.00000 0.00000 -0.00003 -0.00003 0.45443 D86 -1.26758 0.00000 0.00000 -0.00018 -0.00018 -1.26777 D87 0.15835 0.00000 0.00000 0.00003 0.00003 0.15839 D88 -1.92724 0.00000 0.00000 0.00004 0.00004 -1.92720 D89 2.24088 0.00000 0.00000 0.00004 0.00004 2.24092 D90 -0.15835 0.00000 0.00000 -0.00004 -0.00004 -0.15839 D91 1.92725 0.00000 0.00000 -0.00005 -0.00005 1.92720 D92 -2.24087 0.00000 0.00000 -0.00005 -0.00005 -2.24092 D93 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D94 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D95 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D96 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D97 2.59451 0.00000 0.00000 0.00001 0.00001 2.59452 D98 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59452 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000520 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-2.583566D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3155 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3499 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3502 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4535 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2863 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9721 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2228 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2485 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6491 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7276 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5325 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9687 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2216 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2529 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6559 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7164 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5329 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4544 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7792 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2855 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4756 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8175 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.8861 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1113 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2774 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.993 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8151 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4733 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.889 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1134 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9919 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2779 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4899 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6879 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7299 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6688 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6655 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2795 -DE/DX = 0.0 ! ! A37 A(13,14,22) 123.5195 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7312 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4941 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6832 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6644 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2788 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6695 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.5049 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8825 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.8821 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.887 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7872 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8869 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7874 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(14,22,17) 60.4794 -DE/DX = 0.0 ! ! A54 A(14,22,21) 104.4996 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.5089 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2532 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6781 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4337 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8355 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5894 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4776 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1632 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1601 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0021 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9746 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5246 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.08 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9087 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4079 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0367 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.6019 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.899 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6565 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6258 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.579 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.9909 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0193 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9339 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3641 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5679 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6147 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8154 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2451 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8447 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6755 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5857 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4274 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4828 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5205 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9795 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.075 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4035 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9034 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0421 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9044 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5956 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.6501 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5512 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0191 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6007 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9163 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.346 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0342 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6344 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.7953 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5849 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0012 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1737 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.148 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1755 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.003 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6753 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1487 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.6787 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0005 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.437 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.4541 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.6663 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4344 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.667 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4577 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -101.5005 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 142.7769 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 24.0643 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0159 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.777 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.6828 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7395 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0216 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5618 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7202 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5187 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0215 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -26.0268 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 72.6546 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 101.4768 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -24.0921 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -142.8037 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 26.0385 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -72.6273 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.073 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) -110.4227 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) 128.3929 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -9.0727 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) 110.4231 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) -128.3925 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) 27.6341 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) 90.3251 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) -90.3253 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) -27.6342 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.6543 -DE/DX = 0.0 ! ! D98 D(23,21,22,17) -148.6547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C9H12O2|SG3415|31- Oct-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.1184082276,-0.7035192652,-0. 6573197406|C,-1.1761199439,-1.3644465659,0.1159388809|C,-1.1760479692, 1.3646094318,0.1168573159|C,-2.1183764732,0.7042352694,-0.6568349301|H ,-2.6839909828,-1.2437576326,-1.4140588064|H,-2.6839612896,1.245021353 1,-1.413180308|C,0.7397734423,-0.6943798468,-0.9984855354|H,0.45980929 87,-1.3440863606,-1.8108965635|C,0.7399253791,0.6948411092,-0.99805851 35|H,0.4600684339,1.3451409541,-1.8100332406|H,-1.0737582113,2.4448080 96,0.0231418869|H,-1.0738758545,-2.4445891962,0.0215398667|C,-0.729183 7695,0.7787238986,1.4407297021|H,0.2538687642,1.1829475135,1.706119454 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 17:37:34 2017.