Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 540. 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 06-Feb-2018 ****************************************** %chk=H:\Y3T1\Computational - Transition State\Exercise 2\exo_TS_DFT.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 -1.00781 0.17188 0. C -1.93728 0.82309 0.80371 C -1.93679 -1.88651 0.80291 C -1.00756 -1.23446 -0.00041 H -0.41326 0.71731 -0.72594 H -0.41278 -1.77925 -0.72664 C -3.65935 0.169 -0.29372 H -3.39938 0.88531 -1.04971 C -3.65923 -1.23184 -0.29412 H -3.39896 -1.94774 -1.0504 H -2.09602 -2.96035 0.70971 H -2.09709 1.89688 0.71104 C -2.3279 -1.30266 2.13651 H -3.31928 -1.6927 2.44314 H -1.60923 -1.67462 2.89646 C -2.32802 0.23831 2.13701 H -3.31938 0.62799 2.44413 H -1.60921 0.60989 2.89703 O -4.72848 0.63329 0.50392 O -4.72829 -1.69675 0.50326 C -5.39241 -0.53194 1.0614 H -5.24951 -0.53224 2.14963 H -6.43435 -0.53193 0.71443 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) 2.1442 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) 2.1445 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(7,19) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(9,20) 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) 2.2713 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) 2.2712 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) 117.941 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.155 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1491 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.632 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6886 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1827 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0074 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.2485 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.8049 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6266 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6864 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1852 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0329 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2347 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.8022 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9429 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1482 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1542 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8446 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7656 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.6279 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.844 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.2049 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2052 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.7706 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8263 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.63 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8483 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2047 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.2078 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9043 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.932 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8069 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7647 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5898 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5659 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 122.9891 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8069 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.9056 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.9301 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5898 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5659 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7653 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 122.9885 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 107.4022 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 107.4022 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6726 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7403 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) 115.8994 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 61.4465 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 103.8227 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 103.8321 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4666 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.252 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.3058 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.5927 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8073 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6349 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0005 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1655 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1627 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0023 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2784 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.2684 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.4678 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.8467 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6065 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.4071 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.2679 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.1854 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 52.0141 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6399 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5582 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.5517 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2206 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.6976 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.5878 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5469 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6286 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2615 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4533 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.6079 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.265 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7962 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.3001 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6387 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.258 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2874 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.4598 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.6152 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8394 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 64.4134 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.1945 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2602 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -52.0073 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5377 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.5725 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6204 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6914 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5812 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2259 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.656 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2338 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.5733 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0046 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.5124 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 110.7754 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.5223 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0145 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -145.6977 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -110.7798 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 145.7124 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0002 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -112.0811 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 155.3066 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 2.0707 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 112.0873 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -2.0711 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -155.3189 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -98.6559 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 145.0828 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 26.5423 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0119 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.5522 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.2454 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.5266 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0136 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.216 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.2717 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.188 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0143 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -29.126 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 69.2931 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 98.6338 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -26.5655 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -145.1063 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 29.1362 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -69.2672 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,20) -3.2762 calculate D2E/DX2 analytically ! ! D88 D(7,19,21,22) 113.8377 calculate D2E/DX2 analytically ! ! D89 D(7,19,21,23) -119.4971 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 3.2763 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) -113.8376 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) 119.4975 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) -89.643 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) -26.153 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) 26.1439 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) 89.6339 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.2502 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.2598 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 -1.007813 0.171875 0.000000 2 6 0 -1.937283 0.823090 0.803710 3 6 0 -1.936795 -1.886511 0.802911 4 6 0 -1.007563 -1.234458 -0.000405 5 1 0 -0.413259 0.717307 -0.725940 6 1 0 -0.412780 -1.779248 -0.726642 7 6 0 -3.659351 0.168998 -0.293721 8 1 0 -3.399384 0.885313 -1.049714 9 6 0 -3.659230 -1.231835 -0.294118 10 1 0 -3.398965 -1.947740 -1.050402 11 1 0 -2.096018 -2.960351 0.709707 12 1 0 -2.097095 1.896880 0.711036 13 6 0 -2.327901 -1.302660 2.136505 14 1 0 -3.319277 -1.692703 2.443141 15 1 0 -1.609230 -1.674623 2.896463 16 6 0 -2.328021 0.238307 2.137007 17 1 0 -3.319380 0.627993 2.444131 18 1 0 -1.609215 0.609888 2.897030 19 8 0 -4.728483 0.633288 0.503916 20 8 0 -4.728290 -1.696751 0.503256 21 6 0 -5.392412 -0.531942 1.061404 22 1 0 -5.249508 -0.532238 2.149627 23 1 0 -6.434348 -0.531934 0.714430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390664 0.000000 3 C 2.396795 2.709601 0.000000 4 C 1.406333 2.396765 1.390670 0.000000 5 H 1.085348 2.161867 3.382073 2.165406 0.000000 6 H 2.165399 3.382048 2.161865 1.085349 2.496555 7 C 2.667758 2.144227 2.897399 3.014582 3.320327 8 H 2.707491 2.361523 3.640658 3.363820 3.008321 9 C 3.014452 2.897075 2.144494 2.667885 3.810768 10 H 3.363587 3.640295 2.361453 2.707410 4.015245 11 H 3.390975 3.787936 1.089574 2.160486 4.291611 12 H 2.160498 1.089566 3.787900 3.390945 2.508305 13 C 2.912308 2.539240 1.507421 2.512833 3.992457 14 H 3.845576 3.305580 2.153874 3.394838 4.929114 15 H 3.487227 3.275027 2.129590 2.991253 4.502608 16 C 2.512799 1.507424 2.539236 2.912246 3.477387 17 H 3.394873 2.153889 3.305734 3.845644 4.301496 18 H 2.991040 2.129571 3.274851 3.486937 3.816774 19 O 3.782885 2.813663 3.772573 4.193812 4.487846 20 O 4.193683 3.772213 2.813938 3.783014 5.094908 21 C 4.565813 3.720273 3.720613 4.565947 5.435732 22 H 4.807145 3.823512 3.823842 4.807270 5.763641 23 H 5.518427 4.697622 4.697945 5.518562 6.315757 6 7 8 9 10 6 H 0.000000 7 C 3.810946 0.000000 8 H 4.015478 1.073413 0.000000 9 C 3.320569 1.400833 2.262910 0.000000 10 H 3.008407 2.262951 2.833053 1.073417 0.000000 11 H 2.508265 3.639190 4.425320 2.537531 2.412682 12 H 4.291591 2.536879 2.412357 3.638607 4.424775 13 C 3.477418 3.137600 4.010897 2.772252 3.423402 14 H 4.301481 3.327461 4.341960 2.796525 3.503746 15 H 3.816979 4.216540 5.032915 3.818163 4.342291 16 C 3.992388 2.772306 3.423686 3.137484 4.010648 17 H 4.929192 2.796800 3.504221 3.327531 4.341946 18 H 4.502269 3.818158 4.342505 4.216388 5.032582 19 O 5.095085 1.412386 2.060045 2.293217 3.293209 20 O 4.488104 2.293212 3.293139 1.412389 2.060086 21 C 5.435956 2.308935 3.230726 2.308941 3.230795 22 H 5.763844 2.998380 3.958307 2.998385 3.958326 23 H 6.315993 3.034515 3.785736 3.034520 3.785854 11 12 13 14 15 11 H 0.000000 12 H 4.857231 0.000000 13 C 2.199423 3.510312 0.000000 14 H 2.471455 4.168816 1.108596 0.000000 15 H 2.583014 4.215417 1.110126 1.769206 0.000000 16 C 3.510331 2.199451 1.540967 2.192055 2.180077 17 H 4.169059 2.471371 2.192050 2.320696 2.903663 18 H 4.215206 2.583204 2.180080 2.903834 2.284511 19 O 4.459424 2.926391 3.489418 3.340163 4.558560 20 O 2.927142 4.458760 2.929962 2.397600 3.931471 21 C 4.109389 4.108655 3.337825 2.748536 4.357250 22 H 4.232446 4.231769 3.021508 2.271260 3.887728 23 H 4.971754 4.971007 4.413527 3.746931 5.417450 16 17 18 19 20 16 C 0.000000 17 H 1.108591 0.000000 18 H 1.110130 1.769212 0.000000 19 O 2.930054 2.397923 3.931587 0.000000 20 O 3.489253 3.340128 4.558439 2.330039 0.000000 21 C 3.337768 2.748608 4.357279 1.452362 1.452366 22 H 3.021421 2.271181 3.887775 2.082854 2.082858 23 H 4.413493 3.747042 5.417509 2.076544 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 2.023295 0.703582 -0.702317 2 6 0 1.093825 1.354797 0.101393 3 6 0 1.094313 -1.354804 0.100594 4 6 0 2.023545 -0.702751 -0.702722 5 1 0 2.617849 1.249014 -1.428257 6 1 0 2.618328 -1.247541 -1.428959 7 6 0 -0.628243 0.700705 -0.996038 8 1 0 -0.368276 1.417020 -1.752031 9 6 0 -0.628122 -0.700128 -0.996435 10 1 0 -0.367857 -1.416033 -1.752719 11 1 0 0.935090 -2.428644 0.007390 12 1 0 0.934013 2.428587 0.008719 13 6 0 0.703207 -0.770953 1.434188 14 1 0 -0.288169 -1.160996 1.740824 15 1 0 1.421878 -1.142916 2.194146 16 6 0 0.703087 0.770014 1.434690 17 1 0 -0.288272 1.159700 1.741814 18 1 0 1.421893 1.141595 2.194713 19 8 0 -1.697375 1.164995 -0.198401 20 8 0 -1.697182 -1.165044 -0.199061 21 6 0 -2.361304 -0.000235 0.359087 22 1 0 -2.218400 -0.000531 1.447310 23 1 0 -3.403240 -0.000227 0.012113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000570 1.0978515 1.0232286 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823473379496 1.329577566985 -1.327186949788 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 3.823473379496 1.329577566985 -1.327186949788 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 3.823473379496 1.329577566985 -1.327186949788 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823473379496 1.329577566985 -1.327186949788 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.067029557101 2.560195465474 0.191604840474 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 2.067029557101 2.560195465474 0.191604840474 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 2.067029557101 2.560195465474 0.191604840474 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.067029557101 2.560195465474 0.191604840474 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.067952049951 -2.560208353863 0.190094949293 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 2.067952049951 -2.560208353863 0.190094949293 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 2.067952049951 -2.560208353863 0.190094949293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.067952049951 -2.560208353863 0.190094949293 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.823945970107 -1.328006654627 -1.327952288872 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 3.823945970107 -1.328006654627 -1.327952288872 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 3.823945970107 -1.328006654627 -1.327952288872 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.823945970107 -1.328006654627 -1.327952288872 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.947017549011 2.360294738350 -2.699014738695 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 4.947017549011 2.360294738350 -2.699014738695 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.947923010228 -2.357510487282 -2.700341326440 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 4.947923010228 -2.357510487282 -2.700341326440 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.187207271118 1.324140524971 -1.882239199265 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 -1.187207271118 1.324140524971 -1.882239199265 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 -1.187207271118 1.324140524971 -1.882239199265 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.187207271118 1.324140524971 -1.882239199265 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.695940918556 2.677779729255 -3.310858927644 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 -0.695940918556 2.677779729255 -3.310858927644 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.186978455800 -1.323050202924 -1.882989420540 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 -1.186978455800 -1.323050202924 -1.882989420540 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 -1.186978455800 -1.323050202924 -1.882989420540 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.186978455800 -1.323050202924 -1.882989420540 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.695148802844 -2.675914560648 -3.312159059223 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 -0.695148802844 -2.675914560648 -3.312159059223 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.767064307363 -4.589471882412 0.013964914804 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 1.767064307363 -4.589471882412 0.013964914804 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.765028522890 4.589364471628 0.016476360835 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 1.765028522890 4.589364471628 0.016476360835 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.328868754980 -1.456889905692 2.710222381753 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 1.328868754980 -1.456889905692 2.710222381753 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 1.328868754980 -1.456889905692 2.710222381753 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.328868754980 -1.456889905692 2.710222381753 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.544560335616 -2.193964467881 3.289680444236 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 -0.544560335616 -2.193964467881 3.289680444236 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.686960166702 -2.159798025966 4.146334874248 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 2.686960166702 -2.159798025966 4.146334874248 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.328641813537 1.455115704109 2.711171024272 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 1.328641813537 1.455115704109 2.711171024272 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 1.328641813537 1.455115704109 2.711171024272 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.328641813537 1.455115704109 2.711171024272 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.544755239914 2.191515409790 3.291551273108 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 -0.544755239914 2.191515409790 3.291551273108 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.686988254181 2.157302111600 4.147406348966 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 2.686988254181 2.157302111600 4.147406348966 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.207574003540 2.201521350273 -0.374923715809 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 -3.207574003540 2.201521350273 -0.374923715809 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 -3.207574003540 2.201521350273 -0.374923715809 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.207574003540 2.201521350273 -0.374923715809 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.207209022833 -2.201614238648 -0.376170935056 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 -3.207209022833 -2.201614238648 -0.376170935056 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 -3.207209022833 -2.201614238648 -0.376170935056 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.207209022833 -2.201614238648 -0.376170935056 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.462217853415 -0.000444306650 0.678575926561 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 -4.462217853415 -0.000444306650 0.678575926561 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 -4.462217853415 -0.000444306650 0.678575926561 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.462217853415 -0.000444306650 0.678575926561 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.192168430088 -0.001003649421 2.735019368069 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 -4.192168430088 -0.001003649421 2.735019368069 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.431191541411 -0.000429306700 0.022890091330 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 -6.431191541411 -0.000429306700 0.022890091330 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 660.4994027465 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) = -500.481863047 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= 1.20D-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 5.87D-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 1.50284 1.51876 1.53108 1.62213 Alpha virt. eigenvalues -- 1.64717 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 4.67793 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 -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00007 0.00011 -0.00008 -0.00018 0.00011 3 2PX 0.00000 0.00001 0.00001 0.00007 -0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 5 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00085 -0.00115 0.00029 0.00046 0.00134 7 3PX -0.00039 0.00045 -0.00030 -0.00004 -0.00070 8 3PY -0.00024 -0.00003 -0.00026 0.00012 -0.00044 9 3PZ 0.00028 -0.00025 0.00022 -0.00008 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY -0.00001 0.00002 -0.00003 -0.00007 0.00007 12 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 16 2 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 17 2S 0.00008 -0.00013 0.00018 -0.00047 0.00108 18 2PX 0.00000 -0.00005 -0.00003 0.00004 0.00002 19 2PY 0.00001 0.00001 -0.00006 0.00007 -0.00013 20 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 21 3S -0.00089 0.00109 -0.00118 0.00190 -0.00514 22 3PX 0.00002 0.00026 0.00025 -0.00103 0.00110 23 3PY 0.00042 -0.00050 0.00082 -0.00046 0.00183 24 3PZ -0.00006 -0.00035 -0.00040 -0.00009 0.00005 25 4XX -0.00002 0.00004 0.00005 -0.00003 0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 27 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 28 4XY 0.00000 -0.00002 -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 -0.00002 0.00000 0.00006 -0.00006 -0.00021 32 2S -0.00015 -0.00001 0.00018 -0.00046 -0.00109 33 2PX -0.00005 -0.00003 -0.00003 0.00004 -0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00140 -0.00008 -0.00117 0.00185 0.00515 37 3PX 0.00020 0.00016 0.00025 -0.00102 -0.00111 38 3PY 0.00065 -0.00005 -0.00082 0.00044 0.00184 39 3PZ -0.00024 -0.00025 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00001 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 43 4XY 0.00002 0.00001 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 0.00002 0.00000 -0.00002 -0.00010 -0.00004 47 2S 0.00013 0.00001 -0.00008 -0.00017 -0.00011 48 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 49 2PY 0.00000 0.00002 -0.00005 -0.00002 0.00001 50 2PZ -0.00002 -0.00002 0.00001 0.00001 -0.00003 51 3S -0.00143 0.00001 0.00029 0.00047 -0.00133 52 3PX 0.00059 -0.00006 -0.00030 -0.00004 0.00070 53 3PY -0.00012 0.00021 0.00026 -0.00011 -0.00044 54 3PZ -0.00037 0.00008 0.00022 -0.00007 -0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 56 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 57 4ZZ 0.00003 0.00001 -0.00003 -0.00011 -0.00005 58 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 59 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -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 -0.00011 0.00006 0.00014 -0.00020 -0.00037 65 7 C 1S -0.00001 0.00001 -0.00014 0.70521 -0.69931 66 2S -0.00001 0.00027 -0.00042 0.03486 -0.03577 67 2PX 0.00012 -0.00023 -0.00001 -0.00033 0.00027 68 2PY -0.00003 0.00015 0.00013 0.00018 0.00017 69 2PZ -0.00008 0.00017 0.00001 0.00059 -0.00071 70 3S 0.00081 -0.00200 0.00098 -0.00805 0.02198 71 3PX -0.00066 0.00082 -0.00065 -0.00011 -0.00052 72 3PY 0.00021 -0.00068 -0.00051 -0.00063 -0.00572 73 3PZ 0.00060 -0.00068 0.00076 -0.00114 0.00433 74 4XX -0.00007 0.00013 0.00006 -0.00639 0.00604 75 4YY -0.00012 0.00006 -0.00004 -0.00641 0.00569 76 4ZZ -0.00005 0.00005 -0.00005 -0.00634 0.00593 77 4XY 0.00001 -0.00009 0.00004 -0.00008 -0.00006 78 4XZ 0.00005 -0.00008 -0.00016 -0.00016 0.00012 79 4YZ 0.00000 0.00008 0.00000 -0.00011 0.00002 80 8 H 1S 0.00001 0.00013 0.00006 -0.00022 0.00016 81 2S 0.00006 0.00010 0.00033 0.00146 -0.00017 82 9 C 1S 0.00001 0.00000 -0.00014 0.69893 0.70559 83 2S 0.00022 0.00015 -0.00042 0.03454 0.03608 84 2PX -0.00025 -0.00004 -0.00001 -0.00033 -0.00027 85 2PY -0.00014 -0.00006 -0.00013 -0.00018 0.00017 86 2PZ 0.00019 0.00004 0.00001 0.00059 0.00072 87 3S -0.00210 -0.00052 0.00097 -0.00785 -0.02205 88 3PX 0.00105 -0.00006 -0.00065 -0.00011 0.00052 89 3PY 0.00068 0.00023 0.00051 0.00069 -0.00572 90 3PZ -0.00090 0.00009 0.00076 -0.00110 -0.00435 91 4XX 0.00014 0.00002 0.00006 -0.00633 -0.00609 92 4YY 0.00012 -0.00006 -0.00004 -0.00636 -0.00574 93 4ZZ 0.00007 -0.00001 -0.00005 -0.00628 -0.00599 94 4XY 0.00008 0.00005 -0.00004 0.00008 -0.00005 95 4XZ -0.00009 -0.00001 -0.00016 -0.00016 -0.00012 96 4YZ -0.00006 -0.00005 0.00000 0.00011 0.00002 97 10 H 1S 0.00010 0.00009 0.00006 -0.00022 -0.00016 98 2S 0.00004 0.00011 0.00033 0.00145 0.00018 99 11 H 1S 0.00002 0.00001 -0.00001 -0.00008 -0.00010 100 2S 0.00013 -0.00001 -0.00027 -0.00006 0.00003 101 12 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 102 2S -0.00008 0.00010 -0.00027 -0.00006 -0.00002 103 13 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 104 2S 0.00005 -0.00007 -0.00010 -0.00016 -0.00035 105 2PX -0.00005 0.00001 0.00009 0.00013 0.00014 106 2PY 0.00001 -0.00001 -0.00007 -0.00005 0.00002 107 2PZ -0.00006 -0.00001 0.00002 0.00021 0.00029 108 3S -0.00043 0.00062 0.00078 -0.00016 0.00023 109 3PX 0.00000 -0.00012 -0.00010 -0.00061 -0.00159 110 3PY -0.00038 0.00006 0.00001 0.00020 0.00098 111 3PZ 0.00058 -0.00016 -0.00057 -0.00026 -0.00039 112 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 113 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 114 4ZZ 0.00001 -0.00002 -0.00001 -0.00011 -0.00017 115 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 116 4XZ 0.00004 0.00000 -0.00003 0.00001 0.00000 117 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 118 14 H 1S 0.00011 -0.00002 -0.00008 -0.00003 -0.00016 119 2S -0.00045 -0.00016 0.00006 -0.00040 -0.00043 120 15 H 1S -0.00004 -0.00001 0.00002 0.00005 0.00012 121 2S -0.00019 0.00004 0.00017 0.00052 0.00088 122 16 C 1S -0.00002 0.00000 -0.00004 -0.00011 0.00015 123 2S -0.00009 -0.00001 -0.00010 -0.00016 0.00035 124 2PX 0.00004 -0.00003 0.00009 0.00013 -0.00014 125 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 126 2PZ 0.00002 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-0.00002 146 3S -0.00419 0.01237 0.00167 0.00072 -0.00466 147 3PX -0.00022 0.00034 -0.00058 0.00050 -0.00092 148 3PY 0.00003 -0.00037 0.00011 0.00052 0.00057 149 3PZ 0.00005 -0.00013 0.00044 -0.00018 0.00017 150 4XX 0.00256 -0.00780 -0.00017 -0.00020 0.00037 151 4YY 0.00253 -0.00790 -0.00050 -0.00007 0.00044 152 4ZZ 0.00256 -0.00780 -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 0.94445 0.30577 -0.00008 -0.00005 -0.00016 157 2S 0.02444 0.00798 -0.00007 -0.00002 -0.00050 158 2PX 0.00019 0.00006 0.00008 -0.00008 -0.00004 159 2PY 0.00082 0.00025 0.00000 0.00003 -0.00003 160 2PZ -0.00014 -0.00003 -0.00006 0.00006 0.00002 161 3S 0.01248 0.00386 0.00167 0.00068 0.00466 162 3PX 0.00041 0.00003 -0.00058 0.00050 0.00093 163 3PY 0.00032 0.00019 -0.00011 -0.00053 0.00056 164 3PZ -0.00014 -0.00003 0.00044 -0.00018 -0.00017 165 4XX -0.00782 -0.00250 -0.00017 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0.18521 188 23 H 1S -0.00058 -0.01097 0.22294 189 2S -0.00997 -0.04053 0.11287 0.16170 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.70230 3 2PX 0.66079 4 2PY 0.74642 5 2PZ 0.67728 6 3S 0.50065 7 3PX 0.30130 8 3PY 0.20195 9 3PZ 0.31650 10 4XX -0.00998 11 4YY 0.00140 12 4ZZ -0.00732 13 4XY 0.00900 14 4XZ 0.00562 15 4YZ 0.00981 16 2 C 1S 1.99281 17 2S 0.70141 18 2PX 0.62546 19 2PY 0.72165 20 2PZ 0.68156 21 3S 0.60319 22 3PX 0.30457 23 3PY 0.25721 24 3PZ 0.25873 25 4XX -0.01400 26 4YY 0.01100 27 4ZZ -0.00501 28 4XY 0.00445 29 4XZ 0.00748 30 4YZ 0.00652 31 3 C 1S 1.99281 32 2S 0.70141 33 2PX 0.62542 34 2PY 0.72167 35 2PZ 0.68157 36 3S 0.60319 37 3PX 0.30464 38 3PY 0.25718 39 3PZ 0.25873 40 4XX -0.01401 41 4YY 0.01101 42 4ZZ -0.00501 43 4XY 0.00445 44 4XZ 0.00748 45 4YZ 0.00652 46 4 C 1S 1.99197 47 2S 0.70230 48 2PX 0.66078 49 2PY 0.74643 50 2PZ 0.67727 51 3S 0.50065 52 3PX 0.30133 53 3PY 0.20192 54 3PZ 0.31650 55 4XX -0.00998 56 4YY 0.00140 57 4ZZ -0.00732 58 4XY 0.00900 59 4XZ 0.00562 60 4YZ 0.00981 61 5 H 1S 0.53332 62 2S 0.35120 63 6 H 1S 0.53332 64 2S 0.35120 65 7 C 1S 1.99238 66 2S 0.70395 67 2PX 0.58744 68 2PY 0.75204 69 2PZ 0.65504 70 3S 0.50408 71 3PX 0.23750 72 3PY 0.17147 73 3PZ 0.27952 74 4XX -0.00693 75 4YY 0.00816 76 4ZZ -0.00343 77 4XY 0.01082 78 4XZ 0.01094 79 4YZ 0.01430 80 8 H 1S 0.53224 81 2S 0.29826 82 9 C 1S 1.99238 83 2S 0.70395 84 2PX 0.58745 85 2PY 0.75196 86 2PZ 0.65510 87 3S 0.50407 88 3PX 0.23752 89 3PY 0.17142 90 3PZ 0.27954 91 4XX -0.00693 92 4YY 0.00814 93 4ZZ -0.00342 94 4XY 0.01082 95 4XZ 0.01094 96 4YZ 0.01430 97 10 H 1S 0.53223 98 2S 0.29826 99 11 H 1S 0.53365 100 2S 0.33920 101 12 H 1S 0.53365 102 2S 0.33918 103 13 C 1S 1.99221 104 2S 0.68102 105 2PX 0.71910 106 2PY 0.68985 107 2PZ 0.69611 108 3S 0.58732 109 3PX 0.33866 110 3PY 0.26391 111 3PZ 0.28326 112 4XX 0.00486 113 4YY -0.00227 114 4ZZ -0.00064 115 4XY 0.00702 116 4XZ 0.00957 117 4YZ 0.00772 118 14 H 1S 0.52755 119 2S 0.32789 120 15 H 1S 0.52593 121 2S 0.33048 122 16 C 1S 1.99221 123 2S 0.68102 124 2PX 0.71910 125 2PY 0.68985 126 2PZ 0.69612 127 3S 0.58732 128 3PX 0.33866 129 3PY 0.26387 130 3PZ 0.28329 131 4XX 0.00486 132 4YY -0.00227 133 4ZZ -0.00064 134 4XY 0.00702 135 4XZ 0.00958 136 4YZ 0.00772 137 17 H 1S 0.52756 138 2S 0.32790 139 18 H 1S 0.52593 140 2S 0.33047 141 19 O 1S 1.99238 142 2S 0.89917 143 2PX 0.93242 144 2PY 0.94930 145 2PZ 1.01550 146 3S 1.02324 147 3PX 0.52034 148 3PY 0.56555 149 3PZ 0.58459 150 4XX 0.00086 151 4YY -0.00162 152 4ZZ -0.00654 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00628 156 20 O 1S 1.99238 157 2S 0.89918 158 2PX 0.93240 159 2PY 0.94936 160 2PZ 1.01545 161 3S 1.02323 162 3PX 0.52032 163 3PY 0.56560 164 3PZ 0.58454 165 4XX 0.00086 166 4YY -0.00163 167 4ZZ -0.00654 168 4XY 0.00754 169 4XZ 0.00382 170 4YZ 0.00628 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70869 174 2PY 0.51737 175 2PZ 0.73271 176 3S 0.47411 177 3PX 0.23614 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 4.926774 0.511315 -0.044498 0.551191 0.368707 -0.050673 2 C 0.511315 5.029737 -0.023853 -0.044494 -0.053714 0.006254 3 C -0.044498 -0.023853 5.029743 0.511351 0.006254 -0.053713 4 C 0.551191 -0.044494 0.511351 4.926685 -0.050671 0.368703 5 H 0.368707 -0.053714 0.006254 -0.050671 0.622236 -0.007451 6 H -0.050673 0.006254 -0.053713 0.368703 -0.007451 0.622236 7 C -0.034477 0.159204 -0.011953 -0.032995 0.001183 -0.000001 8 H -0.006345 -0.031341 0.001797 0.002519 0.000553 0.000003 9 C -0.033015 -0.011954 0.159166 -0.034443 -0.000002 0.001183 10 H 0.002522 0.001797 -0.031334 -0.006345 0.000003 0.000552 11 H 0.007152 0.000206 0.363143 -0.041429 -0.000136 -0.007465 12 H -0.041428 0.363142 0.000206 0.007153 -0.007465 -0.000136 13 C -0.030722 -0.035369 0.375302 -0.021562 -0.000187 0.005456 14 H 0.000943 0.001752 -0.034010 0.003918 0.000016 -0.000192 15 H 0.002113 0.002049 -0.038346 -0.006112 0.000006 -0.000043 16 C -0.021557 0.375295 -0.035375 -0.030722 0.005456 -0.000188 17 H 0.003920 -0.034003 0.001754 0.000943 -0.000192 0.000016 18 H -0.006117 -0.038346 0.002047 0.002115 -0.000043 0.000006 19 O 0.001073 -0.021091 -0.000631 0.000993 -0.000032 0.000002 20 O 0.000993 -0.000632 -0.021079 0.001072 0.000002 -0.000032 21 C -0.000148 0.000315 0.000315 -0.000148 0.000000 0.000000 22 H -0.000070 0.000909 0.000908 -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 -0.034477 -0.006345 -0.033015 0.002522 0.007152 -0.041428 2 C 0.159204 -0.031341 -0.011954 0.001797 0.000206 0.363142 3 C -0.011953 0.001797 0.159166 -0.031334 0.363143 0.000206 4 C -0.032995 0.002519 -0.034443 -0.006345 -0.041429 0.007153 5 H 0.001183 0.000553 -0.000002 0.000003 -0.000136 -0.007465 6 H -0.000001 0.000003 0.001183 0.000552 -0.007465 -0.000136 7 C 4.956508 0.382448 0.452939 -0.039914 0.001869 -0.014298 8 H 0.382448 0.551293 -0.039914 -0.001044 -0.000049 -0.001374 9 C 0.452939 -0.039914 4.956483 0.382444 -0.014279 0.001872 10 H -0.039914 -0.001044 0.382444 0.551268 -0.001369 -0.000049 11 H 0.001869 -0.000049 -0.014279 -0.001369 0.610283 -0.000004 12 H -0.014298 -0.001374 0.001872 -0.000049 -0.000004 0.610277 13 C -0.018635 0.000292 -0.009652 0.001367 -0.049999 0.005445 14 H 0.001401 -0.000069 -0.012459 0.000687 -0.000702 -0.000175 15 H 0.000377 0.000006 0.002675 -0.000098 -0.000811 -0.000125 16 C -0.009660 0.001370 -0.018644 0.000292 0.005445 -0.049997 17 H -0.012444 0.000686 0.001400 -0.000069 -0.000175 -0.000704 18 H 0.002675 -0.000098 0.000377 0.000006 -0.000125 -0.000809 19 O 0.209155 -0.037960 -0.032242 0.002415 -0.000023 0.001403 20 O -0.032246 0.002415 0.209171 -0.037953 0.001400 -0.000023 21 C -0.052127 0.005572 -0.052124 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 0.002113 -0.021557 0.003920 -0.006117 2 C -0.035369 0.001752 0.002049 0.375295 -0.034003 -0.038346 3 C 0.375302 -0.034010 -0.038346 -0.035375 0.001754 0.002047 4 C -0.021562 0.003918 -0.006112 -0.030722 0.000943 0.002115 5 H -0.000187 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 -0.018635 0.001401 0.000377 -0.009660 -0.012444 0.002675 8 H 0.000292 -0.000069 0.000006 0.001370 0.000686 -0.000098 9 C -0.009652 -0.012459 0.002675 -0.018644 0.001400 0.000377 10 H 0.001367 0.000687 -0.000098 0.000292 -0.000069 0.000006 11 H -0.049999 -0.000702 -0.000811 0.005445 -0.000175 -0.000125 12 H 0.005445 -0.000175 -0.000125 -0.049997 -0.000704 -0.000809 13 C 5.061512 0.352019 0.372524 0.339173 -0.030481 -0.032921 14 H 0.352019 0.608709 -0.040776 -0.030478 -0.014024 0.004663 15 H 0.372524 -0.040776 0.604331 -0.032923 0.004662 -0.013179 16 C 0.339173 -0.030478 -0.032923 5.061506 0.352025 0.372525 17 H -0.030481 -0.014024 0.004662 0.352025 0.608702 -0.040771 18 H -0.032921 0.004663 -0.013179 0.372525 -0.040771 0.604314 19 O 0.001087 -0.000047 -0.000035 -0.007164 0.016349 0.000097 20 O -0.007174 0.016362 0.000097 0.001089 -0.000047 -0.000035 21 C -0.000420 -0.000780 -0.000022 -0.000419 -0.000779 -0.000022 22 H 0.000556 -0.001633 0.000046 0.000553 -0.001631 0.000046 23 H 0.000098 0.000316 -0.000002 0.000098 0.000316 -0.000002 19 20 21 22 23 1 C 0.001073 0.000993 -0.000148 -0.000070 0.000013 2 C -0.021091 -0.000632 0.000315 0.000909 -0.000132 3 C -0.000631 -0.021079 0.000315 0.000908 -0.000132 4 C 0.000993 0.001072 -0.000148 -0.000070 0.000013 5 H -0.000032 0.000002 0.000000 0.000000 0.000000 6 H 0.000002 -0.000032 0.000000 0.000000 0.000000 7 C 0.209155 -0.032246 -0.052127 0.005197 0.003053 8 H -0.037960 0.002415 0.005572 -0.000368 0.000111 9 C -0.032242 0.209171 -0.052124 0.005197 0.003053 10 H 0.002415 -0.037953 0.005572 -0.000368 0.000111 11 H -0.000023 0.001400 -0.000094 0.000011 0.000001 12 H 0.001403 -0.000023 -0.000094 0.000011 0.000001 13 C 0.001087 -0.007174 -0.000420 0.000556 0.000098 14 H -0.000047 0.016362 -0.000780 -0.001633 0.000316 15 H -0.000035 0.000097 -0.000022 0.000046 -0.000002 16 C -0.007164 0.001089 -0.000419 0.000553 0.000098 17 H 0.016349 -0.000047 -0.000779 -0.001631 0.000316 18 H 0.000097 -0.000035 -0.000022 0.000046 -0.000002 19 O 8.238528 -0.040238 0.246439 -0.047736 -0.037524 20 O -0.040238 8.238488 0.246437 -0.047734 -0.037524 21 C 0.246439 0.246437 4.680539 0.357228 0.364828 22 H -0.047736 -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 -0.107668 2 C -0.157045 3 C -0.157062 4 C -0.107665 5 H 0.115478 6 H 0.115481 7 C 0.082743 8 H 0.169497 9 C 0.082767 10 H 0.169506 11 H 0.127151 12 H 0.127172 13 C -0.277707 14 H 0.144559 15 H 0.143585 16 C -0.277700 17 H 0.144547 18 H 0.143596 19 O -0.492820 20 O -0.492810 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 0.007810 2 C -0.029873 3 C -0.029912 4 C 0.007816 7 C 0.252239 9 C 0.252273 13 C 0.010437 16 C 0.010443 19 O -0.492820 20 O -0.492810 21 C 0.504397 APT charges: 1 1 C -0.484372 2 C -0.592817 3 C -0.592926 4 C -0.484331 5 H 0.584552 6 H 0.584577 7 C -0.365178 8 H 0.518009 9 C -0.365233 10 H 0.517965 11 H 0.460242 12 H 0.460111 13 C -0.861220 14 H 0.334922 15 H 0.546150 16 C -0.861245 17 H 0.334959 18 H 0.546146 19 O -0.345501 20 O -0.345486 21 C -0.539855 22 H 0.319948 23 H 0.630584 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100179 2 C -0.132706 3 C -0.132685 4 C 0.100246 7 C 0.152831 9 C 0.152732 13 C 0.019851 16 C 0.019860 19 O -0.345501 20 O -0.345486 21 C 0.410677 Electronic spatial extent (au): = 1390.8067 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= -34.8768 YYY= 0.0044 ZZZ= -2.9511 XYY= 5.2681 XXY= -0.0052 XXZ= 1.4963 XZZ= -3.9435 YZZ= -0.0012 YYZ= -5.0908 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5582 YYYY= -454.7139 ZZZZ= -407.1476 XXXY= 0.0092 XXXZ= -19.5267 YYYX= -0.0059 YYYZ= -0.0045 ZZZX= 0.3734 ZZZY= 0.0072 XXYY= -253.5414 XXZZ= -216.4241 YYZZ= -137.9496 XXYZ= -0.0074 YYXZ= -3.5035 ZZXY= -0.0027 N-N= 6.604994027465D+02 E-N=-2.486052937913D+03 KE= 4.958096923473D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170430 29.026845 2 O -19.170424 29.026953 3 O -10.293250 15.889667 4 O -10.241237 15.882509 5 O -10.240709 15.893946 6 O -10.188200 15.891527 7 O -10.188175 15.884960 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 1.900755 19 O -0.612377 1.610815 20 O -0.599427 1.542422 21 O -0.587124 1.401528 22 O -0.527546 1.247089 23 O -0.511450 1.103870 24 O -0.493560 1.049626 25 O -0.470957 1.359546 26 O -0.443157 1.027894 27 O -0.442925 1.608469 28 O -0.434990 1.690077 29 O -0.406472 1.392591 30 O -0.399573 1.219052 31 O -0.388393 1.811894 32 O -0.385878 1.223217 33 O -0.372173 1.422826 34 O -0.355794 1.385023 35 O -0.347151 2.473927 36 O -0.324462 1.482199 37 O -0.317522 1.405747 38 O -0.313651 1.774109 39 O -0.279430 1.502792 40 O -0.202600 1.352160 41 O -0.183884 1.751977 42 V 0.000743 1.510809 43 V 0.017748 1.637663 44 V 0.080534 0.954755 45 V 0.107047 1.041316 46 V 0.113924 1.991200 47 V 0.120983 0.961798 48 V 0.125971 1.514008 49 V 0.132784 1.334360 50 V 0.144520 1.274231 51 V 0.146388 1.254148 52 V 0.164478 1.924912 53 V 0.168396 1.646649 54 V 0.175848 1.299195 55 V 0.191585 1.262812 56 V 0.192294 1.997701 57 V 0.203080 1.233070 58 V 0.228770 1.228842 59 V 0.235371 1.167256 60 V 0.242936 1.427129 61 V 0.252975 1.464766 62 V 0.309592 1.689246 63 V 0.313843 1.508019 64 V 0.327898 1.919395 65 V 0.358492 2.545063 66 V 0.437470 1.981490 67 V 0.471548 1.808773 68 V 0.475894 1.813585 69 V 0.493250 1.677341 70 V 0.513318 2.067292 71 V 0.522672 1.954823 72 V 0.542362 2.476077 73 V 0.544423 1.920766 74 V 0.552831 1.951778 75 V 0.561823 2.277029 76 V 0.574666 2.142430 77 V 0.605503 2.269593 78 V 0.618995 1.980559 79 V 0.636773 1.989842 80 V 0.646221 2.490706 81 V 0.677821 2.473496 82 V 0.688271 2.500663 83 V 0.708618 2.479229 84 V 0.722646 2.481097 85 V 0.745066 2.569327 86 V 0.771372 2.526431 87 V 0.778580 2.228720 88 V 0.801062 2.668615 89 V 0.807663 2.458854 90 V 0.816149 2.575293 91 V 0.834043 2.514479 92 V 0.850862 2.703689 93 V 0.851661 2.261007 94 V 0.856987 2.778696 95 V 0.881758 2.806353 96 V 0.882716 2.627010 97 V 0.888657 2.727392 98 V 0.893915 2.460832 99 V 0.896016 2.577739 100 V 0.914006 2.683346 101 V 0.924720 2.584097 102 V 0.941922 2.582423 103 V 0.952608 2.695529 104 V 1.007922 2.239658 105 V 1.014810 2.432017 106 V 1.026744 2.835757 107 V 1.038010 2.336795 108 V 1.097712 3.176053 109 V 1.098682 2.941693 110 V 1.129620 2.461270 111 V 1.187425 2.701443 112 V 1.188686 3.037056 113 V 1.223304 2.411585 114 V 1.236772 2.496509 115 V 1.281806 2.619821 116 V 1.292377 2.575821 117 V 1.378413 2.658464 118 V 1.379649 2.833372 119 V 1.428266 2.612397 120 V 1.444519 2.590203 121 V 1.451033 2.632993 122 V 1.482571 2.611911 123 V 1.502835 2.854375 124 V 1.518757 2.815104 125 V 1.531077 2.760496 126 V 1.622129 2.793467 127 V 1.647166 2.765092 128 V 1.665557 2.877762 129 V 1.713889 2.911241 130 V 1.736660 2.905657 131 V 1.771976 2.929465 132 V 1.775584 3.074890 133 V 1.795628 3.099262 134 V 1.855920 3.223996 135 V 1.862761 3.107582 136 V 1.899404 3.317298 137 V 1.915629 3.229746 138 V 1.931447 3.860403 139 V 1.969232 3.391562 140 V 1.987827 3.402642 141 V 1.993984 3.617230 142 V 2.005383 3.415519 143 V 2.027557 3.666174 144 V 2.032425 3.533250 145 V 2.057497 3.452197 146 V 2.104191 3.470939 147 V 2.128640 3.540910 148 V 2.158794 3.709572 149 V 2.163822 3.695915 150 V 2.218061 3.479252 151 V 2.240116 3.497996 152 V 2.258268 3.596309 153 V 2.270203 3.523026 154 V 2.304366 3.965286 155 V 2.314296 3.629768 156 V 2.320766 3.612439 157 V 2.385429 3.744550 158 V 2.409815 3.825920 159 V 2.411507 3.714481 160 V 2.445137 3.898549 161 V 2.457709 3.856424 162 V 2.484122 3.901049 163 V 2.525452 3.951488 164 V 2.547663 4.030098 165 V 2.595625 4.300135 166 V 2.629192 4.422952 167 V 2.673313 4.227642 168 V 2.691298 4.250925 169 V 2.698574 4.367750 170 V 2.704163 4.335486 171 V 2.737022 4.261364 172 V 2.756543 4.301643 173 V 2.834019 4.415783 174 V 2.849203 4.641409 175 V 2.859957 4.635448 176 V 2.945384 4.770580 177 V 3.118540 4.888196 178 V 3.142362 4.867335 179 V 4.014565 10.856325 180 V 4.145382 10.684716 181 V 4.149636 10.153416 182 V 4.251752 10.325597 183 V 4.276329 10.302854 184 V 4.373857 10.564998 185 V 4.412399 10.414779 186 V 4.468009 10.422312 187 V 4.512098 10.458768 188 V 4.677925 10.784276 189 V 4.941037 11.865247 Total kinetic energy from orbitals= 4.958096923473D+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 0.018782849 -0.018694659 0.000407723 2 6 -0.019839740 -0.001092237 -0.007044844 3 6 -0.019815262 0.001104323 -0.007027315 4 6 0.018765634 0.018698123 0.000425759 5 1 -0.000351878 0.000820901 -0.002242642 6 1 -0.000351938 -0.000820197 -0.002242033 7 6 -0.001329996 0.021252911 0.022396929 8 1 -0.003582645 -0.005353242 -0.009572285 9 6 -0.001346523 -0.021290926 0.022369210 10 1 -0.003595860 0.005363919 -0.009568882 11 1 0.004466818 -0.000260191 0.000200453 12 1 0.004485591 0.000270721 0.000214392 13 6 -0.000894928 -0.008988035 0.012543187 14 1 0.008484414 0.000242281 -0.003087574 15 1 -0.004647160 0.001712940 -0.004544390 16 6 -0.000893235 0.008978901 0.012547704 17 1 0.008481396 -0.000238534 -0.003089261 18 1 -0.004650523 -0.001710569 -0.004546985 19 8 -0.007546674 -0.017449398 -0.001531659 20 8 -0.007540157 0.017448594 -0.001526045 21 6 0.021047926 0.000007395 -0.021551448 22 1 -0.007452880 -0.000000410 -0.001845465 23 1 -0.000675229 -0.000002609 0.008315469 ------------------------------------------------------------------- Cartesian Forces: Max 0.022396929 RMS 0.010083530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015343377 RMS 0.003646468 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: R4 R8 D60 D58 D67 1 -0.55207 -0.55206 -0.18643 0.18641 0.13881 D63 R13 D54 D56 D6 1 -0.13881 0.13838 -0.11765 0.11765 0.11478 RFO step: Lambda0=4.443888419D-03 Lambda=-1.42285451D-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)= 0.03190725 RMS(Int)= 0.00050417 Iteration 2 RMS(Cart)= 0.00052622 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 2.62797 0.01534 0.00000 -0.00357 -0.00382 2.62416 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 4.05200 0.00078 0.00000 0.17513 0.17530 4.22730 R5 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R6 2.84862 0.00305 0.00000 0.00835 0.00848 2.85709 R7 2.62798 0.01534 0.00000 -0.00359 -0.00383 2.62415 R8 4.05251 0.00078 0.00000 0.17515 0.17532 4.22782 R9 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R10 2.84861 0.00305 0.00000 0.00834 0.00847 2.85708 R11 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R12 2.02846 0.00230 0.00000 0.00380 0.00380 2.03226 R13 2.64719 0.00409 0.00000 -0.01752 -0.01697 2.63022 R14 2.66902 -0.00856 0.00000 -0.02609 -0.02629 2.64273 R15 2.02846 0.00229 0.00000 0.00379 0.00379 2.03225 R16 2.66903 -0.00857 0.00000 -0.02612 -0.02632 2.64271 R17 2.09494 -0.00749 0.00000 -0.01617 -0.01602 2.07892 R18 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R19 2.91201 0.00339 0.00000 0.02076 0.02069 2.93269 R20 4.29206 0.00202 0.00000 0.05759 0.05765 4.34971 R21 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07892 R22 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R23 4.29191 0.00203 0.00000 0.05761 0.05768 4.34959 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 2.05846 -0.00022 0.00000 0.00588 0.00565 2.06411 A2 2.11455 -0.00009 0.00000 -0.00848 -0.00856 2.10599 A3 2.09700 -0.00005 0.00000 -0.00222 -0.00237 2.09463 A4 1.66909 0.00668 0.00000 0.03126 0.03104 1.70013 A5 2.10641 -0.00134 0.00000 -0.01238 -0.01280 2.09361 A6 2.09758 -0.00051 0.00000 0.00065 0.00115 2.09873 A7 1.71055 0.00005 0.00000 0.00511 0.00561 1.71617 A8 1.69731 -0.00309 0.00000 -0.03400 -0.03407 1.66324 A9 2.00372 0.00024 0.00000 0.01003 0.00998 2.01371 A10 1.66900 0.00669 0.00000 0.03127 0.03104 1.70004 A11 2.10637 -0.00134 0.00000 -0.01238 -0.01279 2.09358 A12 2.09763 -0.00051 0.00000 0.00065 0.00116 2.09878 A13 1.71100 0.00004 0.00000 0.00498 0.00549 1.71648 A14 1.69707 -0.00309 0.00000 -0.03397 -0.03404 1.66303 A15 2.00368 0.00024 0.00000 0.01006 0.01001 2.01368 A16 2.05849 -0.00022 0.00000 0.00589 0.00566 2.06415 A17 2.09698 -0.00005 0.00000 -0.00221 -0.00237 2.09461 A18 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A19 1.53318 0.00302 0.00000 0.00489 0.00422 1.53740 A20 1.88086 -0.00062 0.00000 -0.00865 -0.00860 1.87227 A21 1.79119 0.00538 0.00000 0.01994 0.01978 1.81098 A22 2.30111 -0.00511 0.00000 -0.03757 -0.03736 2.26375 A23 1.94089 0.00391 0.00000 0.03389 0.03380 1.97469 A24 1.90599 -0.00243 0.00000 -0.00156 -0.00171 1.90428 A25 1.88095 -0.00064 0.00000 -0.00873 -0.00867 1.87228 A26 1.53286 0.00304 0.00000 0.00497 0.00430 1.53716 A27 1.79123 0.00539 0.00000 0.01993 0.01977 1.81100 A28 2.30119 -0.00511 0.00000 -0.03758 -0.03737 2.26382 A29 1.90598 -0.00242 0.00000 -0.00154 -0.00169 1.90429 A30 1.94094 0.00391 0.00000 0.03389 0.03379 1.97473 A31 1.91819 -0.00015 0.00000 0.00340 0.00378 1.92198 A32 1.88377 0.00038 0.00000 -0.00509 -0.00513 1.87864 A33 1.96885 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A34 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84411 A35 1.93016 0.00093 0.00000 0.00724 0.00706 1.93721 A36 1.91229 0.00039 0.00000 -0.00332 -0.00303 1.90925 A37 2.14657 -0.00067 0.00000 0.00472 0.00486 2.15143 A38 1.96885 -0.00115 0.00000 -0.00093 -0.00130 1.96756 A39 1.91821 -0.00015 0.00000 0.00340 0.00378 1.92200 A40 1.88373 0.00038 0.00000 -0.00509 -0.00513 1.87860 A41 1.93016 0.00093 0.00000 0.00724 0.00705 1.93721 A42 1.91229 0.00039 0.00000 -0.00332 -0.00304 1.90925 A43 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84413 A44 2.14655 -0.00067 0.00000 0.00472 0.00486 2.15141 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 1.89788 -0.00031 0.00000 0.00781 0.00757 1.90545 A49 1.88855 0.00115 0.00000 0.01767 0.01731 1.90587 A50 1.89788 -0.00030 0.00000 0.00782 0.00758 1.90545 A51 1.88855 0.00114 0.00000 0.01767 0.01731 1.90585 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 1.81205 -0.00011 0.00000 -0.00101 -0.00102 1.81102 A55 1.81221 -0.00011 0.00000 -0.00101 -0.00103 1.81118 D1 -1.16006 0.00334 0.00000 0.01118 0.01149 -1.14857 D2 -2.95400 -0.00062 0.00000 -0.01169 -0.01139 -2.96540 D3 0.61620 0.00369 0.00000 -0.00951 -0.00933 0.60687 D4 1.80803 0.00098 0.00000 -0.02036 -0.02022 1.78781 D5 0.01409 -0.00298 0.00000 -0.04323 -0.04310 -0.02901 D6 -2.69889 0.00134 0.00000 -0.04105 -0.04103 -2.73992 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.96995 -0.00233 0.00000 -0.03187 -0.03214 2.93781 D9 -2.96990 0.00233 0.00000 0.03186 0.03213 -2.93777 D10 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D11 -1.31386 0.00196 0.00000 0.02336 0.02342 -1.29044 D12 1.01698 -0.00249 0.00000 -0.01742 -0.01717 0.99981 D13 3.02758 -0.00299 0.00000 -0.01345 -0.01351 3.01408 D14 0.81763 0.00211 0.00000 0.01877 0.01890 0.83653 D15 -3.13472 -0.00234 0.00000 -0.02200 -0.02169 3.12677 D16 -1.12412 -0.00284 0.00000 -0.01803 -0.01803 -1.14214 D17 2.84956 0.00168 0.00000 0.02272 0.02293 2.87249 D18 -1.10279 -0.00276 0.00000 -0.01805 -0.01766 -1.12045 D19 0.90782 -0.00326 0.00000 -0.01409 -0.01400 0.89382 D20 -0.58713 -0.00322 0.00000 0.01128 0.01109 -0.57603 D21 -2.74991 -0.00349 0.00000 -0.00002 -0.00003 -2.74994 D22 1.52807 -0.00320 0.00000 0.00302 0.00298 1.53105 D23 1.17322 0.00265 0.00000 0.02741 0.02699 1.20021 D24 -0.98956 0.00238 0.00000 0.01612 0.01586 -0.97370 D25 -2.99477 0.00267 0.00000 0.01915 0.01887 -2.97590 D26 2.95915 0.00121 0.00000 0.01846 0.01831 2.97746 D27 0.79637 0.00094 0.00000 0.00716 0.00718 0.80356 D28 -1.20884 0.00123 0.00000 0.01020 0.01020 -1.19865 D29 1.15983 -0.00333 0.00000 -0.01114 -0.01144 1.14839 D30 -1.80830 -0.00098 0.00000 0.02040 0.02025 -1.78804 D31 2.95423 0.00061 0.00000 0.01159 0.01130 2.96553 D32 -0.01390 0.00297 0.00000 0.04312 0.04299 0.02909 D33 -0.61610 -0.00369 0.00000 0.00952 0.00934 -0.60677 D34 2.69895 -0.00134 0.00000 0.04105 0.04103 2.73999 D35 -1.01679 0.00249 0.00000 0.01741 0.01715 -0.99964 D36 1.31401 -0.00196 0.00000 -0.02336 -0.02343 1.29059 D37 -3.02745 0.00299 0.00000 0.01345 0.01350 -3.01394 D38 3.13488 0.00234 0.00000 0.02199 0.02168 -3.12663 D39 -0.81750 -0.00211 0.00000 -0.01877 -0.01890 -0.83640 D40 1.12423 0.00284 0.00000 0.01804 0.01803 1.14226 D41 1.10295 0.00276 0.00000 0.01805 0.01766 1.12061 D42 -2.84943 -0.00168 0.00000 -0.02271 -0.02292 -2.87235 D43 -0.90770 0.00326 0.00000 0.01410 0.01401 -0.89369 D44 2.74955 0.00349 0.00000 0.00003 0.00004 2.74959 D45 -1.52843 0.00320 0.00000 -0.00301 -0.00297 -1.53140 D46 0.58679 0.00322 0.00000 -0.01127 -0.01109 0.57570 D47 0.98945 -0.00239 0.00000 -0.01613 -0.01588 0.97357 D48 2.99466 -0.00267 0.00000 -0.01917 -0.01889 2.97577 D49 -1.17331 -0.00265 0.00000 -0.02743 -0.02700 -1.20032 D50 -0.79685 -0.00093 0.00000 -0.00705 -0.00708 -0.80392 D51 1.20836 -0.00122 0.00000 -0.01009 -0.01009 1.19827 D52 -2.95961 -0.00120 0.00000 -0.01835 -0.01820 -2.97781 D53 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D54 -1.80663 -0.00098 0.00000 0.02200 0.02168 -1.78495 D55 1.93340 0.00478 0.00000 0.01809 0.01784 1.95124 D56 1.80680 0.00098 0.00000 -0.02201 -0.02170 1.78510 D57 0.00025 0.00000 0.00000 -0.00003 -0.00003 0.00023 D58 -2.54291 0.00576 0.00000 -0.00393 -0.00387 -2.54677 D59 -1.93347 -0.00479 0.00000 -0.01811 -0.01786 -1.95133 D60 2.54316 -0.00577 0.00000 0.00387 0.00381 2.54697 D61 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D62 -1.95618 -0.00009 0.00000 0.01346 0.01343 -1.94275 D63 2.71061 -0.00651 0.00000 -0.00806 -0.00831 2.70230 D64 0.03614 0.00082 0.00000 0.01265 0.01257 0.04871 D65 1.95629 0.00008 0.00000 -0.01350 -0.01347 1.94282 D66 -0.03615 -0.00082 0.00000 -0.01260 -0.01252 -0.04866 D67 -2.71083 0.00651 0.00000 0.00810 0.00835 -2.70248 D68 -1.72187 0.00041 0.00000 -0.02540 -0.02542 -1.74729 D69 2.53217 0.00023 0.00000 -0.02018 -0.02027 2.51190 D70 0.46325 -0.00052 0.00000 -0.01905 -0.01930 0.44395 D71 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D72 2.15639 -0.00034 0.00000 0.00921 0.00936 2.16575 D73 -2.09868 0.00001 0.00000 0.00937 0.00942 -2.08926 D74 -2.15595 0.00034 0.00000 -0.00922 -0.00937 -2.16531 D75 0.00024 0.00000 0.00000 0.00000 0.00000 0.00023 D76 2.02835 0.00035 0.00000 0.00016 0.00006 2.02841 D77 2.09914 -0.00001 0.00000 -0.00938 -0.00943 2.08971 D78 -2.02786 -0.00035 0.00000 -0.00017 -0.00007 -2.02793 D79 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D80 -0.50834 0.00079 0.00000 0.02371 0.02384 -0.48450 D81 1.20939 0.00071 0.00000 0.02210 0.02220 1.23159 D82 1.72148 -0.00041 0.00000 0.02542 0.02544 1.74692 D83 -0.46365 0.00052 0.00000 0.01906 0.01931 -0.44434 D84 -2.53258 -0.00023 0.00000 0.02020 0.02029 -2.51229 D85 0.50852 -0.00079 0.00000 -0.02371 -0.02385 0.48468 D86 -1.20894 -0.00071 0.00000 -0.02211 -0.02221 -1.23115 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 -2.14122 D90 0.05718 0.00152 0.00000 0.02043 0.02046 0.07765 D91 -1.98684 -0.00038 0.00000 0.00154 0.00163 -1.98521 D92 2.08562 0.00575 0.00000 0.05527 0.05559 2.14122 D93 -1.56456 -0.00246 0.00000 -0.00745 -0.00740 -1.57197 D94 -0.45646 -0.00257 0.00000 -0.01371 -0.01386 -0.47031 D95 0.45630 0.00258 0.00000 0.01373 0.01388 0.47018 D96 1.56441 0.00246 0.00000 0.00748 0.00743 1.57183 D97 2.58745 0.00006 0.00000 0.00314 0.00324 2.59069 D98 -2.58762 -0.00006 0.00000 -0.00312 -0.00321 -2.59084 Item Value Threshold Converged? Maximum Force 0.015343 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121877 0.001800 NO RMS Displacement 0.031910 0.001200 NO Predicted change in Energy=-4.916188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958750 0.171296 0.024631 2 6 0 -1.896249 0.828503 0.810446 3 6 0 -1.895768 -1.891894 0.809652 4 6 0 -0.958514 -1.233874 0.024229 5 1 0 -0.374634 0.715448 -0.713485 6 1 0 -0.374181 -1.777396 -0.714180 7 6 0 -3.720585 0.164487 -0.300860 8 1 0 -3.450441 0.851730 -1.082688 9 6 0 -3.720493 -1.227366 -0.301270 10 1 0 -3.450096 -1.914168 -1.083395 11 1 0 -2.031616 -2.967692 0.707689 12 1 0 -2.032600 1.904288 0.709066 13 6 0 -2.321084 -1.308123 2.137872 14 1 0 -3.306765 -1.702437 2.426332 15 1 0 -1.618203 -1.674356 2.904143 16 6 0 -2.321206 0.243790 2.138374 17 1 0 -3.306881 0.637755 2.427320 18 1 0 -1.618194 0.609634 2.904712 19 8 0 -4.777925 0.621953 0.491911 20 8 0 -4.777737 -1.685453 0.491250 21 6 0 -5.415208 -0.531959 1.052680 22 1 0 -5.268034 -0.532252 2.139577 23 1 0 -6.476424 -0.531971 0.769326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388644 0.000000 3 C 2.398128 2.720397 0.000000 4 C 1.405170 2.398100 1.388642 0.000000 5 H 1.087247 2.156492 3.381128 2.164484 0.000000 6 H 2.164478 3.381107 2.156480 1.087249 2.492844 7 C 2.780958 2.236989 2.965114 3.112898 3.416022 8 H 2.810279 2.449492 3.677694 3.432887 3.100882 9 C 3.112827 2.964857 2.237268 2.781100 3.890915 10 H 3.432738 3.677406 2.449502 2.810269 4.063272 11 H 3.386865 3.799997 1.089124 2.150533 4.281453 12 H 2.150550 1.089121 3.799979 3.386846 2.487135 13 C 2.917264 2.551022 1.511903 2.515870 4.001718 14 H 3.846066 3.317574 2.154173 3.391745 4.929707 15 H 3.483231 3.274931 2.123971 2.987159 4.510527 16 C 2.515841 1.511909 2.551009 2.917196 3.484925 17 H 3.391787 2.154193 3.317712 3.846124 4.297530 18 H 2.986950 2.123950 3.274746 3.482941 3.827399 19 O 3.873957 2.906576 3.837605 4.272086 4.566256 20 O 4.271992 3.837295 2.906844 3.874080 5.157812 21 C 4.627253 3.780556 3.780866 4.627366 5.484774 22 H 4.851588 3.871327 3.871627 4.851694 5.800179 23 H 5.611941 4.778135 4.778433 5.612055 6.402079 6 7 8 9 10 6 H 0.000000 7 C 3.891037 0.000000 8 H 4.063432 1.075423 0.000000 9 C 3.416260 1.391853 2.237450 0.000000 10 H 3.101013 2.237484 2.765898 1.075421 0.000000 11 H 2.487088 3.698693 4.450449 2.626602 2.515945 12 H 4.281446 2.626053 2.515658 3.698246 4.450036 13 C 3.484947 3.174051 4.038864 2.813234 3.466774 14 H 4.297498 3.330801 4.342538 2.799407 3.519028 15 H 3.827593 4.251282 5.062907 3.859287 4.394747 16 C 4.001645 2.813258 3.466988 3.173984 4.038685 17 H 4.929778 2.799661 3.519453 3.330909 4.342573 18 H 4.510195 3.859261 4.394894 4.251182 5.062651 19 O 5.157954 1.398474 2.072287 2.273165 3.267511 20 O 4.566489 2.273167 3.267460 1.398463 2.072305 21 C 5.484967 2.277906 3.214763 2.277901 3.214807 22 H 5.800354 2.972503 3.949942 2.972507 3.949954 23 H 6.402284 3.037268 3.808038 3.037253 3.808110 11 12 13 14 15 11 H 0.000000 12 H 4.871980 0.000000 13 C 2.209838 3.527648 0.000000 14 H 2.486083 4.192967 1.100118 0.000000 15 H 2.582255 4.218623 1.102424 1.755088 0.000000 16 C 3.527653 2.209857 1.551913 2.200466 2.181719 17 H 4.193170 2.486020 2.200458 2.340192 2.902559 18 H 4.218422 2.582387 2.181717 2.902722 2.283990 19 O 4.524856 3.037820 3.531352 3.362899 4.590832 20 O 3.038447 4.524320 2.981424 2.430759 3.975529 21 C 4.183361 4.182751 3.369522 2.775333 4.376099 22 H 4.296052 4.295477 3.047374 2.301768 3.900029 23 H 5.068811 5.068191 4.443217 3.763296 5.428149 16 17 18 19 20 16 C 0.000000 17 H 1.100115 0.000000 18 H 1.102425 1.755095 0.000000 19 O 2.981496 2.431055 3.975633 0.000000 20 O 3.531225 3.362898 4.590745 2.307406 0.000000 21 C 3.369477 2.775412 4.376137 1.432516 1.432523 22 H 3.047300 2.301702 3.900086 2.070555 2.070566 23 H 4.443190 3.763403 5.428216 2.072052 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 2.067879 0.702932 -0.708095 2 6 0 1.141799 1.360195 0.091101 3 6 0 1.142216 -1.360201 0.090431 4 6 0 2.068081 -0.702238 -0.708433 5 1 0 2.641321 1.247037 -1.454567 6 1 0 2.641716 -1.245807 -1.455150 7 6 0 -0.698355 0.696164 -0.993801 8 1 0 -0.439478 1.383364 -1.779469 9 6 0 -0.698296 -0.695689 -0.994146 10 1 0 -0.439198 -1.382534 -1.780049 11 1 0 1.004893 -2.436001 -0.009516 12 1 0 1.004025 2.435979 -0.008358 13 6 0 0.736072 -0.776359 1.424606 14 1 0 -0.245363 -1.170640 1.727242 15 1 0 1.449902 -1.142569 2.180699 16 6 0 0.735988 0.775554 1.425036 17 1 0 -0.245419 1.169552 1.728120 18 1 0 1.449964 1.141421 2.181158 19 8 0 -1.744167 1.153689 -0.185916 20 8 0 -1.744033 -1.153718 -0.186470 21 6 0 -2.373335 -0.000183 0.384022 22 1 0 -2.210533 -0.000429 1.468688 23 1 0 -3.438519 -0.000188 0.115971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063345 1.0592620 0.9900088 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 656.3063187982 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: "H:\Y3T1\Computational - Transition State\Exercise 2\exo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000025 -0.006233 0.000009 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) = -500.486811763 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 0.008271231 -0.006058309 0.001188657 2 6 -0.008668796 -0.000585326 -0.003682579 3 6 -0.008655552 0.000591174 -0.003671674 4 6 0.008265628 0.006059368 0.001193741 5 1 -0.000581447 0.000240114 -0.001146571 6 1 -0.000581387 -0.000239973 -0.001146203 7 6 0.000822521 0.009567892 0.009139664 8 1 -0.001630863 -0.002788550 -0.004259564 9 6 0.000817736 -0.009584346 0.009125871 10 1 -0.001637574 0.002792776 -0.004258885 11 1 0.002389763 -0.000227323 0.000481403 12 1 0.002400981 0.000231789 0.000489530 13 6 0.000205959 -0.002881027 0.004862420 14 1 0.003327370 -0.000538688 -0.001799919 15 1 -0.001508046 0.000583259 -0.001408996 16 6 0.000206251 0.002877597 0.004863756 17 1 0.003326107 0.000540900 -0.001800971 18 1 -0.001509704 -0.000581956 -0.001409611 19 8 -0.004068264 -0.005752610 -0.001401575 20 8 -0.004065905 0.005752782 -0.001398409 21 6 0.007257991 0.000003043 -0.007841245 22 1 -0.003958876 -0.000001602 0.000137820 23 1 -0.000425123 -0.000000985 0.003743341 ------------------------------------------------------------------- Cartesian Forces: Max 0.009584346 RMS 0.004108379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005766646 RMS 0.001410644 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: R4 R8 D60 D58 D67 1 -0.55581 -0.55577 -0.18265 0.18262 0.14310 D63 R13 D56 D54 D6 1 -0.14310 0.13454 0.11438 -0.11438 0.11015 RFO step: Lambda0=7.702364091D-04 Lambda=-3.69502272D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754905 RMS(Int)= 0.00035410 Iteration 2 RMS(Cart)= 0.00034806 RMS(Int)= 0.00016687 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62416 0.00577 0.00000 -0.00475 -0.00488 2.61928 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 4.22730 0.00083 0.00000 0.12853 0.12866 4.35596 R5 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R6 2.85709 0.00125 0.00000 0.00510 0.00514 2.86224 R7 2.62415 0.00576 0.00000 -0.00476 -0.00489 2.61927 R8 4.22782 0.00083 0.00000 0.12848 0.12862 4.35644 R9 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R10 2.85708 0.00125 0.00000 0.00510 0.00514 2.86222 R11 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R12 2.03226 0.00091 0.00000 0.00292 0.00292 2.03517 R13 2.63022 0.00242 0.00000 -0.00818 -0.00776 2.62246 R14 2.64273 -0.00220 0.00000 -0.01147 -0.01147 2.63126 R15 2.03225 0.00090 0.00000 0.00291 0.00291 2.03517 R16 2.64271 -0.00220 0.00000 -0.01147 -0.01147 2.63124 R17 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07046 R18 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R19 2.93269 0.00133 0.00000 0.01206 0.01199 2.94468 R20 4.34971 0.00153 0.00000 0.07382 0.07382 4.42353 R21 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R22 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R23 4.34959 0.00153 0.00000 0.07388 0.07388 4.42346 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 2.06411 -0.00015 0.00000 0.00347 0.00335 2.06746 A2 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A3 2.09463 0.00001 0.00000 -0.00354 -0.00382 2.09081 A4 1.70013 0.00292 0.00000 0.02260 0.02247 1.72260 A5 2.09361 -0.00069 0.00000 -0.01172 -0.01215 2.08147 A6 2.09873 -0.00030 0.00000 0.00096 0.00120 2.09993 A7 1.71617 0.00019 0.00000 0.01650 0.01672 1.73289 A8 1.66324 -0.00130 0.00000 -0.02541 -0.02537 1.63787 A9 2.01371 0.00020 0.00000 0.00480 0.00491 2.01861 A10 1.70004 0.00292 0.00000 0.02261 0.02248 1.72252 A11 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A12 2.09878 -0.00030 0.00000 0.00096 0.00119 2.09998 A13 1.71648 0.00018 0.00000 0.01632 0.01655 1.73303 A14 1.66303 -0.00130 0.00000 -0.02536 -0.02532 1.63770 A15 2.01368 0.00020 0.00000 0.00483 0.00493 2.01861 A16 2.06415 -0.00015 0.00000 0.00346 0.00334 2.06749 A17 2.09461 0.00001 0.00000 -0.00354 -0.00382 2.09080 A18 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A19 1.53740 0.00144 0.00000 0.00823 0.00773 1.54513 A20 1.87227 -0.00033 0.00000 -0.00651 -0.00649 1.86578 A21 1.81098 0.00234 0.00000 0.03138 0.03130 1.84228 A22 2.26375 -0.00235 0.00000 -0.03652 -0.03634 2.22741 A23 1.97469 0.00161 0.00000 0.02151 0.02103 1.99572 A24 1.90428 -0.00096 0.00000 -0.00064 -0.00087 1.90340 A25 1.87228 -0.00034 0.00000 -0.00656 -0.00654 1.86573 A26 1.53716 0.00144 0.00000 0.00834 0.00784 1.54500 A27 1.81100 0.00234 0.00000 0.03136 0.03129 1.84229 A28 2.26382 -0.00235 0.00000 -0.03654 -0.03635 2.22747 A29 1.90429 -0.00096 0.00000 -0.00063 -0.00087 1.90342 A30 1.97473 0.00161 0.00000 0.02150 0.02102 1.99575 A31 1.92198 -0.00001 0.00000 -0.00741 -0.00716 1.91482 A32 1.87864 0.00009 0.00000 -0.00033 -0.00037 1.87827 A33 1.96755 -0.00039 0.00000 -0.00012 -0.00031 1.96724 A34 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A35 1.93721 0.00030 0.00000 0.01025 0.01012 1.94733 A36 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A37 2.15143 0.00000 0.00000 0.00514 0.00496 2.15639 A38 1.96756 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A39 1.92200 -0.00001 0.00000 -0.00741 -0.00716 1.91484 A40 1.87860 0.00009 0.00000 -0.00033 -0.00036 1.87824 A41 1.93721 0.00030 0.00000 0.01025 0.01011 1.94732 A42 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A43 1.84413 -0.00013 0.00000 -0.00039 -0.00046 1.84367 A44 2.15141 0.00000 0.00000 0.00513 0.00495 2.15637 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 1.90585 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 1.81102 -0.00015 0.00000 -0.00277 -0.00276 1.80826 A55 1.81118 -0.00015 0.00000 -0.00281 -0.00280 1.80838 D1 -1.14857 0.00144 0.00000 0.00817 0.00829 -1.14029 D2 -2.96540 -0.00042 0.00000 -0.02232 -0.02203 -2.98743 D3 0.60687 0.00163 0.00000 -0.00768 -0.00756 0.59931 D4 1.78781 0.00026 0.00000 -0.02881 -0.02880 1.75901 D5 -0.02901 -0.00160 0.00000 -0.05930 -0.05912 -0.08813 D6 -2.73992 0.00045 0.00000 -0.04467 -0.04465 -2.78457 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D8 2.93781 -0.00118 0.00000 -0.03712 -0.03728 2.90053 D9 -2.93777 0.00118 0.00000 0.03710 0.03726 -2.90051 D10 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D11 -1.29044 0.00100 0.00000 0.02568 0.02573 -1.26471 D12 0.99981 -0.00104 0.00000 -0.01179 -0.01164 0.98816 D13 3.01408 -0.00119 0.00000 -0.00078 -0.00086 3.01322 D14 0.83653 0.00107 0.00000 0.02325 0.02349 0.86001 D15 3.12677 -0.00097 0.00000 -0.01422 -0.01388 3.11289 D16 -1.14214 -0.00112 0.00000 -0.00321 -0.00310 -1.14524 D17 2.87249 0.00103 0.00000 0.02576 0.02590 2.89839 D18 -1.12045 -0.00101 0.00000 -0.01171 -0.01147 -1.13192 D19 0.89382 -0.00115 0.00000 -0.00070 -0.00069 0.89313 D20 -0.57603 -0.00147 0.00000 0.00846 0.00834 -0.56770 D21 -2.74994 -0.00157 0.00000 0.00076 0.00078 -2.74916 D22 1.53105 -0.00147 0.00000 0.00526 0.00521 1.53626 D23 1.20021 0.00110 0.00000 0.01965 0.01943 1.21964 D24 -0.97370 0.00100 0.00000 0.01196 0.01188 -0.96182 D25 -2.97590 0.00111 0.00000 0.01645 0.01631 -2.95959 D26 2.97746 0.00070 0.00000 0.02632 0.02630 3.00376 D27 0.80356 0.00059 0.00000 0.01862 0.01875 0.82230 D28 -1.19865 0.00070 0.00000 0.02312 0.02318 -1.17547 D29 1.14839 -0.00144 0.00000 -0.00811 -0.00823 1.14016 D30 -1.78804 -0.00026 0.00000 0.02887 0.02885 -1.75919 D31 2.96553 0.00042 0.00000 0.02218 0.02190 2.98742 D32 0.02909 0.00160 0.00000 0.05916 0.05898 0.08807 D33 -0.60677 -0.00163 0.00000 0.00769 0.00756 -0.59920 D34 2.73999 -0.00045 0.00000 0.04466 0.04465 2.78463 D35 -0.99964 0.00104 0.00000 0.01174 0.01159 -0.98805 D36 1.29059 -0.00100 0.00000 -0.02571 -0.02576 1.26482 D37 -3.01394 0.00119 0.00000 0.00075 0.00083 -3.01311 D38 -3.12663 0.00097 0.00000 0.01418 0.01385 -3.11278 D39 -0.83640 -0.00107 0.00000 -0.02327 -0.02351 -0.85991 D40 1.14226 0.00112 0.00000 0.00319 0.00308 1.14534 D41 1.12061 0.00101 0.00000 0.01167 0.01143 1.13204 D42 -2.87235 -0.00103 0.00000 -0.02578 -0.02592 -2.89827 D43 -0.89369 0.00115 0.00000 0.00068 0.00067 -0.89302 D44 2.74959 0.00157 0.00000 -0.00071 -0.00073 2.74886 D45 -1.53140 0.00147 0.00000 -0.00520 -0.00515 -1.53655 D46 0.57570 0.00147 0.00000 -0.00841 -0.00829 0.56741 D47 0.97357 -0.00100 0.00000 -0.01195 -0.01187 0.96171 D48 2.97577 -0.00111 0.00000 -0.01644 -0.01629 2.95948 D49 -1.20032 -0.00110 0.00000 -0.01964 -0.01942 -1.21974 D50 -0.80392 -0.00059 0.00000 -0.01844 -0.01857 -0.82249 D51 1.19827 -0.00070 0.00000 -0.02293 -0.02299 1.17528 D52 -2.97781 -0.00069 0.00000 -0.02613 -0.02612 -3.00393 D53 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D54 -1.78495 -0.00053 0.00000 0.01266 0.01262 -1.77232 D55 1.95124 0.00209 0.00000 0.03282 0.03264 1.98388 D56 1.78510 0.00053 0.00000 -0.01272 -0.01268 1.77243 D57 0.00023 0.00000 0.00000 -0.00008 -0.00008 0.00015 D58 -2.54677 0.00262 0.00000 0.02008 0.01994 -2.52683 D59 -1.95133 -0.00209 0.00000 -0.03281 -0.03264 -1.98397 D60 2.54697 -0.00262 0.00000 -0.02018 -0.02004 2.52694 D61 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D62 -1.94275 0.00021 0.00000 0.01919 0.01912 -1.92363 D63 2.70230 -0.00289 0.00000 -0.00990 -0.01041 2.69189 D64 0.04871 0.00057 0.00000 0.02685 0.02686 0.07557 D65 1.94282 -0.00021 0.00000 -0.01923 -0.01915 1.92367 D66 -0.04866 -0.00057 0.00000 -0.02682 -0.02684 -0.07550 D67 -2.70248 0.00289 0.00000 0.00997 0.01049 -2.69199 D68 -1.74729 -0.00017 0.00000 -0.02735 -0.02739 -1.77467 D69 2.51190 -0.00020 0.00000 -0.02312 -0.02323 2.48867 D70 0.44395 -0.00046 0.00000 -0.02551 -0.02574 0.41821 D71 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 D72 2.16575 -0.00007 0.00000 -0.00203 -0.00194 2.16381 D73 -2.08926 0.00004 0.00000 0.00205 0.00209 -2.08717 D74 -2.16531 0.00007 0.00000 0.00196 0.00188 -2.16344 D75 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00020 D76 2.02841 0.00011 0.00000 0.00404 0.00400 2.03241 D77 2.08971 -0.00004 0.00000 -0.00212 -0.00217 2.08754 D78 -2.02793 -0.00011 0.00000 -0.00412 -0.00408 -2.03201 D79 0.00024 0.00000 0.00000 -0.00004 -0.00004 0.00020 D80 -0.48450 0.00060 0.00000 0.03154 0.03152 -0.45298 D81 1.23159 0.00048 0.00000 0.02843 0.02843 1.26002 D82 1.74692 0.00017 0.00000 0.02742 0.02745 1.77438 D83 -0.44434 0.00046 0.00000 0.02558 0.02581 -0.41853 D84 -2.51229 0.00020 0.00000 0.02319 0.02330 -2.48899 D85 0.48468 -0.00060 0.00000 -0.03157 -0.03155 0.45312 D86 -1.23115 -0.00048 0.00000 -0.02853 -0.02853 -1.25968 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 -2.14122 -0.00278 0.00000 -0.06252 -0.06258 -2.20381 D90 0.07765 0.00102 0.00000 0.04304 0.04321 0.12085 D91 -1.98521 0.00028 0.00000 0.02236 0.02239 -1.96282 D92 2.14122 0.00278 0.00000 0.06251 0.06257 2.20379 D93 -1.57197 -0.00082 0.00000 -0.00364 -0.00361 -1.57558 D94 -0.47031 -0.00106 0.00000 -0.01262 -0.01266 -0.48297 D95 0.47018 0.00106 0.00000 0.01267 0.01271 0.48289 D96 1.57183 0.00082 0.00000 0.00369 0.00367 1.57550 D97 2.59069 0.00012 0.00000 0.00452 0.00455 2.59524 D98 -2.59084 -0.00012 0.00000 -0.00446 -0.00450 -2.59533 Item Value Threshold Converged? Maximum Force 0.005767 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.118179 0.001800 NO RMS Displacement 0.027508 0.001200 NO Predicted change in Energy=-1.625703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919655 0.172234 0.043994 2 6 0 -1.861356 0.832315 0.817726 3 6 0 -1.860903 -1.895675 0.816934 4 6 0 -0.919439 -1.234818 0.043587 5 1 0 -0.354251 0.713283 -0.712240 6 1 0 -0.353841 -1.775249 -0.712945 7 6 0 -3.762580 0.162414 -0.300284 8 1 0 -3.486350 0.820102 -1.107130 9 6 0 -3.762496 -1.225335 -0.300711 10 1 0 -3.486078 -1.882536 -1.107885 11 1 0 -1.969253 -2.974667 0.716957 12 1 0 -1.970062 1.911332 0.718404 13 6 0 -2.309862 -1.311275 2.140187 14 1 0 -3.292957 -1.714307 2.407607 15 1 0 -1.620321 -1.674077 2.915033 16 6 0 -2.309993 0.246981 2.140683 17 1 0 -3.293103 0.649670 2.408555 18 1 0 -1.620354 0.609402 2.915618 19 8 0 -4.829005 0.616743 0.471152 20 8 0 -4.828815 -1.680292 0.470478 21 6 0 -5.446389 -0.531990 1.044346 22 1 0 -5.294493 -0.532296 2.131566 23 1 0 -6.520032 -0.532015 0.811699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386062 0.000000 3 C 2.399923 2.727990 0.000000 4 C 1.407052 2.399904 1.386057 0.000000 5 H 1.088258 2.150891 3.378614 2.164672 0.000000 6 H 2.164669 3.378601 2.150877 1.088259 2.488531 7 C 2.863712 2.305074 3.016667 3.186527 3.477049 8 H 2.886649 2.519092 3.703990 3.483658 3.158701 9 C 3.186497 3.016481 2.305329 2.863844 3.942553 10 H 3.483595 3.703798 2.519186 2.886704 4.086949 11 H 3.384896 3.809844 1.089018 2.140704 4.272213 12 H 2.140711 1.089017 3.809845 3.384884 2.468381 13 C 2.920188 2.558328 1.514624 2.516914 4.007442 14 H 3.844251 3.326032 2.148001 3.384093 4.925711 15 H 3.484632 3.277010 2.123441 2.988208 4.523221 16 C 2.516888 1.514630 2.558312 2.920133 3.490205 17 H 3.384131 2.148021 3.326143 3.844301 4.287220 18 H 2.988029 2.123423 3.276850 3.484393 3.843848 19 O 3.957660 2.995585 3.904028 4.346930 4.629596 20 O 4.346869 3.903792 2.995817 3.957765 5.210541 21 C 4.689131 3.842544 3.842793 4.689217 5.528667 22 H 4.898319 3.921067 3.921300 4.898397 5.834783 23 H 5.696451 4.854348 4.854594 5.696540 6.472249 6 7 8 9 10 6 H 0.000000 7 C 3.942629 0.000000 8 H 4.087033 1.076967 0.000000 9 C 3.477250 1.387748 2.215937 0.000000 10 H 3.158860 2.215963 2.702638 1.076964 0.000000 11 H 2.468356 3.753941 4.475393 2.703984 2.612194 12 H 4.272213 2.703620 2.611988 3.753677 4.475161 13 C 3.490223 3.199695 4.058566 2.841745 3.501400 14 H 4.287186 3.327957 4.337511 2.791872 3.524809 15 H 3.844013 4.277877 5.087316 3.889896 4.439412 16 C 4.007385 2.841739 3.501510 3.199669 4.058474 17 H 4.925775 2.792066 3.525114 3.328077 4.337587 18 H 4.522951 3.889853 4.439464 4.277827 5.087167 19 O 5.210644 1.392405 2.082079 2.264170 3.247031 20 O 4.629784 2.264176 3.247003 1.392392 2.082085 21 C 5.528816 2.263943 3.209167 2.263935 3.209189 22 H 5.834914 2.956902 3.948102 2.956905 3.948108 23 H 6.472410 3.053241 3.835799 3.053221 3.835830 11 12 13 14 15 11 H 0.000000 12 H 4.885999 0.000000 13 C 2.215507 3.538662 0.000000 14 H 2.489778 4.212923 1.095638 0.000000 15 H 2.577756 4.219319 1.098853 1.748374 0.000000 16 C 3.538659 2.215512 1.558256 2.210004 2.183054 17 H 4.213063 2.489747 2.209997 2.363978 2.907666 18 H 4.219169 2.577803 2.183052 2.907800 2.283479 19 O 4.597480 3.148119 3.584552 3.397514 4.638541 20 O 3.148531 4.597140 3.044540 2.472344 4.033649 21 C 4.261962 4.261561 3.412617 2.809560 4.409380 22 H 4.361595 4.361214 3.084624 2.340833 3.926453 23 H 5.165764 5.165353 4.483041 3.789295 5.453026 16 17 18 19 20 16 C 0.000000 17 H 1.095637 0.000000 18 H 1.098852 1.748378 0.000000 19 O 3.044582 2.472571 4.033722 0.000000 20 O 3.584471 3.397539 4.638495 2.297035 0.000000 21 C 3.412584 2.809630 4.409419 1.424535 1.424542 22 H 3.084575 2.340797 3.926514 2.072183 2.072188 23 H 4.483019 3.789379 5.453087 2.072484 2.072484 21 22 23 21 C 0.000000 22 H 1.097779 0.000000 23 H 1.098560 1.801109 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 2.103510 0.703770 -0.716328 2 6 0 1.183362 1.363991 0.082799 3 6 0 1.183679 -1.363999 0.082343 4 6 0 2.103655 -0.703282 -0.716562 5 1 0 2.648030 1.244697 -1.487821 6 1 0 2.648317 -1.243835 -1.488220 7 6 0 -0.747772 0.694035 -0.982680 8 1 0 -0.493697 1.351608 -1.796866 9 6 0 -0.747758 -0.693714 -0.982932 10 1 0 -0.493559 -1.351030 -1.797284 11 1 0 1.072588 -2.442998 -0.014494 12 1 0 1.072025 2.443000 -0.013649 13 6 0 0.771123 -0.779411 1.417312 14 1 0 -0.204302 -1.182365 1.711585 15 1 0 1.481595 -1.142147 2.173044 16 6 0 0.771072 0.778844 1.417612 17 1 0 -0.204323 1.181612 1.712235 18 1 0 1.481674 1.141332 2.173339 19 8 0 -1.792669 1.148510 -0.182408 20 8 0 -1.792593 -1.148525 -0.182794 21 6 0 -2.394183 -0.000122 0.407612 22 1 0 -2.212593 -0.000298 1.490268 23 1 0 -3.473791 -0.000128 0.204433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097679 1.0248089 0.9593927 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 652.1189370245 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: "H:\Y3T1\Computational - Transition State\Exercise 2\exo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000041 -0.005304 0.000010 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) = -500.488546389 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 0.001322213 -0.000252122 -0.000002410 2 6 -0.000994951 0.000061024 -0.000515407 3 6 -0.000993308 -0.000057671 -0.000512861 4 6 0.001322048 0.000251552 -0.000002212 5 1 0.000001996 -0.000008999 -0.000053422 6 1 0.000001616 0.000008980 -0.000053609 7 6 0.000535675 0.001379053 0.001111546 8 1 -0.000289897 -0.000357163 -0.000553270 9 6 0.000535964 -0.001383738 0.001108203 10 1 -0.000291310 0.000357754 -0.000553551 11 1 0.000296715 -0.000081954 0.000328760 12 1 0.000299548 0.000082460 0.000331159 13 6 0.000471627 0.000036190 0.000448898 14 1 0.000232999 -0.000223276 -0.000410414 15 1 -0.000004740 0.000012777 0.000041858 16 6 0.000471057 -0.000036549 0.000449059 17 1 0.000232730 0.000223837 -0.000411283 18 1 -0.000005363 -0.000012366 0.000042075 19 8 -0.001353895 -0.000040973 -0.000357157 20 8 -0.001353515 0.000041615 -0.000357343 21 6 -0.000131997 0.000000396 -0.000640847 22 1 -0.000255468 -0.000000847 0.000346174 23 1 -0.000049745 0.000000017 0.000216055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383738 RMS 0.000544107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014590 RMS 0.000249243 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: R4 R8 D60 D58 D67 1 0.55812 0.55808 0.17998 -0.17995 -0.14542 D63 R13 D54 D56 D3 1 0.14542 -0.13254 0.11199 -0.11199 -0.10534 RFO step: Lambda0=3.153910832D-06 Lambda=-2.24460631D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858445 RMS(Int)= 0.00007687 Iteration 2 RMS(Cart)= 0.00006882 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 2.61928 0.00101 0.00000 0.00044 0.00044 2.61972 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 4.35596 0.00064 0.00000 0.02385 0.02388 4.37984 R5 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R6 2.86224 0.00009 0.00000 0.00072 0.00069 2.86293 R7 2.61927 0.00101 0.00000 0.00048 0.00048 2.61974 R8 4.35644 0.00064 0.00000 0.02309 0.02311 4.37955 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86222 0.00009 0.00000 0.00076 0.00072 2.86295 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R13 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R14 2.63126 0.00053 0.00000 0.00100 0.00106 2.63233 R15 2.03517 0.00012 0.00000 0.00059 0.00059 2.03575 R16 2.63124 0.00053 0.00000 0.00107 0.00114 2.63237 R17 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07021 R18 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R19 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R20 4.42353 0.00052 0.00000 -0.00019 -0.00021 4.42333 R21 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R22 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R23 4.42346 0.00052 0.00000 -0.00016 -0.00017 4.42329 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 2.06746 -0.00010 0.00000 0.00030 0.00029 2.06775 A2 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A3 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A4 1.72260 0.00058 0.00000 0.00431 0.00433 1.72693 A5 2.08147 -0.00005 0.00000 -0.00066 -0.00070 2.08077 A6 2.09993 -0.00011 0.00000 -0.00057 -0.00057 2.09936 A7 1.73289 0.00002 0.00000 0.00638 0.00637 1.73926 A8 1.63787 -0.00025 0.00000 -0.00373 -0.00375 1.63412 A9 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01680 A10 1.72252 0.00058 0.00000 0.00446 0.00447 1.72700 A11 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A12 2.09998 -0.00011 0.00000 -0.00065 -0.00065 2.09932 A13 1.73303 0.00002 0.00000 0.00628 0.00628 1.73931 A14 1.63770 -0.00025 0.00000 -0.00352 -0.00354 1.63417 A15 2.01861 0.00000 0.00000 -0.00184 -0.00183 2.01678 A16 2.06749 -0.00010 0.00000 0.00024 0.00023 2.06773 A17 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A18 2.09916 0.00008 0.00000 0.00011 0.00011 2.09926 A19 1.54513 0.00016 0.00000 -0.00016 -0.00020 1.54493 A20 1.86578 -0.00010 0.00000 -0.00151 -0.00152 1.86426 A21 1.84228 0.00054 0.00000 0.01949 0.01953 1.86181 A22 2.22741 -0.00024 0.00000 -0.00789 -0.00789 2.21952 A23 1.99572 0.00010 0.00000 -0.00075 -0.00082 1.99491 A24 1.90340 -0.00017 0.00000 -0.00077 -0.00088 1.90252 A25 1.86573 -0.00010 0.00000 -0.00138 -0.00139 1.86435 A26 1.54500 0.00016 0.00000 0.00010 0.00006 1.54506 A27 1.84229 0.00054 0.00000 0.01951 0.01955 1.86184 A28 2.22747 -0.00024 0.00000 -0.00801 -0.00801 2.21945 A29 1.90342 -0.00017 0.00000 -0.00083 -0.00095 1.90248 A30 1.99575 0.00010 0.00000 -0.00082 -0.00089 1.99486 A31 1.91482 0.00000 0.00000 -0.00493 -0.00496 1.90986 A32 1.87827 -0.00003 0.00000 0.00157 0.00159 1.87986 A33 1.96724 0.00007 0.00000 0.00051 0.00051 1.96775 A34 1.84366 0.00003 0.00000 0.00028 0.00030 1.84396 A35 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A36 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A37 2.15639 0.00021 0.00000 -0.00160 -0.00163 2.15476 A38 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A39 1.91484 0.00000 0.00000 -0.00494 -0.00497 1.90987 A40 1.87824 -0.00003 0.00000 0.00161 0.00163 1.87987 A41 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A42 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A43 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A44 2.15637 0.00021 0.00000 -0.00156 -0.00159 2.15478 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 1.80826 0.00013 0.00000 0.01438 0.01434 1.82260 A55 1.80838 0.00013 0.00000 0.01427 0.01423 1.82261 D1 -1.14029 0.00022 0.00000 0.00133 0.00134 -1.13895 D2 -2.98743 -0.00015 0.00000 -0.00874 -0.00874 -2.99617 D3 0.59931 0.00025 0.00000 -0.00057 -0.00057 0.59874 D4 1.75901 0.00012 0.00000 -0.00002 -0.00001 1.75900 D5 -0.08813 -0.00025 0.00000 -0.01010 -0.01009 -0.09822 D6 -2.78457 0.00015 0.00000 -0.00192 -0.00193 -2.78650 D7 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D8 2.90053 -0.00009 0.00000 -0.00126 -0.00127 2.89926 D9 -2.90051 0.00009 0.00000 0.00132 0.00132 -2.89919 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 -1.26471 0.00010 0.00000 0.00697 0.00697 -1.25774 D12 0.98816 -0.00011 0.00000 -0.00183 -0.00183 0.98633 D13 3.01322 -0.00010 0.00000 0.00584 0.00582 3.01904 D14 0.86001 0.00023 0.00000 0.00930 0.00933 0.86934 D15 3.11289 0.00001 0.00000 0.00050 0.00052 3.11341 D16 -1.14524 0.00002 0.00000 0.00817 0.00817 -1.13707 D17 2.89839 0.00017 0.00000 0.00763 0.00765 2.90604 D18 -1.13192 -0.00004 0.00000 -0.00117 -0.00116 -1.13308 D19 0.89313 -0.00003 0.00000 0.00650 0.00649 0.89963 D20 -0.56770 -0.00029 0.00000 0.00058 0.00058 -0.56712 D21 -2.74916 -0.00025 0.00000 0.00067 0.00068 -2.74848 D22 1.53626 -0.00027 0.00000 0.00202 0.00202 1.53828 D23 1.21964 0.00022 0.00000 0.00324 0.00325 1.22290 D24 -0.96182 0.00025 0.00000 0.00334 0.00336 -0.95846 D25 -2.95959 0.00023 0.00000 0.00469 0.00470 -2.95489 D26 3.00376 0.00011 0.00000 0.00820 0.00820 3.01197 D27 0.82230 0.00014 0.00000 0.00830 0.00830 0.83061 D28 -1.17547 0.00013 0.00000 0.00965 0.00965 -1.16582 D29 1.14016 -0.00022 0.00000 -0.00124 -0.00124 1.13892 D30 -1.75919 -0.00012 0.00000 0.00022 0.00021 -1.75898 D31 2.98742 0.00015 0.00000 0.00881 0.00881 2.99623 D32 0.08807 0.00025 0.00000 0.01027 0.01027 0.09834 D33 -0.59920 -0.00025 0.00000 0.00034 0.00035 -0.59885 D34 2.78463 -0.00015 0.00000 0.00180 0.00181 2.78644 D35 -0.98805 0.00011 0.00000 0.00173 0.00173 -0.98631 D36 1.26482 -0.00010 0.00000 -0.00708 -0.00708 1.25775 D37 -3.01311 0.00010 0.00000 -0.00594 -0.00592 -3.01903 D38 -3.11278 -0.00001 0.00000 -0.00061 -0.00063 -3.11341 D39 -0.85991 -0.00022 0.00000 -0.00941 -0.00944 -0.86935 D40 1.14534 -0.00002 0.00000 -0.00828 -0.00828 1.13706 D41 1.13204 0.00004 0.00000 0.00105 0.00104 1.13309 D42 -2.89827 -0.00017 0.00000 -0.00775 -0.00777 -2.90604 D43 -0.89302 0.00003 0.00000 -0.00661 -0.00661 -0.89963 D44 2.74886 0.00025 0.00000 -0.00027 -0.00028 2.74858 D45 -1.53655 0.00027 0.00000 -0.00162 -0.00162 -1.53817 D46 0.56741 0.00029 0.00000 -0.00019 -0.00019 0.56722 D47 0.96171 -0.00025 0.00000 -0.00322 -0.00324 0.95847 D48 2.95948 -0.00023 0.00000 -0.00457 -0.00458 2.95490 D49 -1.21974 -0.00022 0.00000 -0.00314 -0.00315 -1.22289 D50 -0.82249 -0.00014 0.00000 -0.00818 -0.00818 -0.83067 D51 1.17528 -0.00012 0.00000 -0.00952 -0.00952 1.16576 D52 -3.00393 -0.00011 0.00000 -0.00810 -0.00810 -3.01203 D53 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D54 -1.77232 -0.00001 0.00000 0.00482 0.00483 -1.76749 D55 1.98388 0.00049 0.00000 0.02163 0.02164 2.00552 D56 1.77243 0.00001 0.00000 -0.00515 -0.00516 1.76727 D57 0.00015 0.00000 0.00000 -0.00037 -0.00036 -0.00022 D58 -2.52683 0.00050 0.00000 0.01644 0.01644 -2.51039 D59 -1.98397 -0.00049 0.00000 -0.02149 -0.02150 -2.00547 D60 2.52694 -0.00050 0.00000 -0.01671 -0.01671 2.51023 D61 -0.00004 0.00000 0.00000 0.00010 0.00010 0.00005 D62 -1.92363 0.00006 0.00000 0.01620 0.01615 -1.90749 D63 2.69189 -0.00041 0.00000 0.00724 0.00720 2.69909 D64 0.07557 0.00013 0.00000 0.02398 0.02399 0.09956 D65 1.92367 -0.00006 0.00000 -0.01623 -0.01617 1.90750 D66 -0.07550 -0.00013 0.00000 -0.02414 -0.02414 -0.09965 D67 -2.69199 0.00041 0.00000 -0.00698 -0.00694 -2.69893 D68 -1.77467 -0.00016 0.00000 -0.00475 -0.00471 -1.77939 D69 2.48867 -0.00013 0.00000 -0.00435 -0.00433 2.48435 D70 0.41821 -0.00011 0.00000 -0.00592 -0.00590 0.41231 D71 0.00017 0.00000 0.00000 -0.00022 -0.00022 -0.00005 D72 2.16381 0.00000 0.00000 -0.00443 -0.00446 2.15935 D73 -2.08717 0.00000 0.00000 -0.00259 -0.00261 -2.08977 D74 -2.16344 0.00000 0.00000 0.00397 0.00400 -2.15944 D75 0.00020 0.00000 0.00000 -0.00024 -0.00024 -0.00004 D76 2.03241 0.00000 0.00000 0.00160 0.00161 2.03402 D77 2.08754 0.00000 0.00000 0.00212 0.00213 2.08967 D78 -2.03201 0.00000 0.00000 -0.00210 -0.00211 -2.03412 D79 0.00020 0.00000 0.00000 -0.00026 -0.00026 -0.00005 D80 -0.45298 0.00014 0.00000 0.00672 0.00669 -0.44629 D81 1.26002 0.00019 0.00000 0.01603 0.01604 1.27606 D82 1.77438 0.00016 0.00000 0.00510 0.00507 1.77945 D83 -0.41853 0.00011 0.00000 0.00631 0.00628 -0.41225 D84 -2.48899 0.00013 0.00000 0.00474 0.00472 -2.48428 D85 0.45312 -0.00014 0.00000 -0.00689 -0.00686 0.44626 D86 -1.25968 -0.00019 0.00000 -0.01638 -0.01639 -1.27607 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 -0.03707 -2.24087 D90 0.12085 0.00025 0.00000 0.03854 0.03856 0.15941 D91 -1.96282 0.00043 0.00000 0.03493 0.03489 -1.92793 D92 2.20379 0.00038 0.00000 0.03717 0.03711 2.24090 D93 -1.57558 -0.00002 0.00000 -0.00400 -0.00400 -1.57958 D94 -0.48297 -0.00017 0.00000 0.00298 0.00311 -0.47986 D95 0.48289 0.00017 0.00000 -0.00291 -0.00305 0.47984 D96 1.57550 0.00002 0.00000 0.00406 0.00406 1.57956 D97 2.59524 0.00007 0.00000 -0.00344 -0.00351 2.59173 D98 -2.59533 -0.00007 0.00000 0.00354 0.00360 -2.59173 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043439 0.001800 NO RMS Displacement 0.008571 0.001200 NO Predicted change in Energy=-1.125298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912147 0.172716 0.046419 2 6 0 -1.854577 0.833298 0.819253 3 6 0 -1.854378 -1.896566 0.818353 4 6 0 -0.912007 -1.235337 0.045976 5 1 0 -0.346675 0.713168 -0.710270 6 1 0 -0.346422 -1.775203 -0.711045 7 6 0 -3.771140 0.162920 -0.298402 8 1 0 -3.491948 0.814041 -1.109944 9 6 0 -3.770956 -1.225911 -0.298800 10 1 0 -3.491749 -1.876440 -1.110819 11 1 0 -1.956226 -2.976714 0.723562 12 1 0 -1.956672 1.913477 0.725098 13 6 0 -2.304653 -1.311308 2.141218 14 1 0 -3.288013 -1.716879 2.403231 15 1 0 -1.617654 -1.674156 2.918388 16 6 0 -2.304800 0.247117 2.141716 17 1 0 -3.288251 0.652336 2.403948 18 1 0 -1.617911 0.609597 2.919158 19 8 0 -4.851993 0.616214 0.454355 20 8 0 -4.851764 -1.679874 0.453663 21 6 0 -5.458088 -0.532071 1.041348 22 1 0 -5.287893 -0.532373 2.126812 23 1 0 -6.535674 -0.532108 0.830114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386295 0.000000 3 C 2.401169 2.729864 0.000000 4 C 1.408053 2.401175 1.386309 0.000000 5 H 1.088313 2.151195 3.379434 2.165221 0.000000 6 H 2.165222 3.379441 2.151213 1.088312 2.488372 7 C 2.879730 2.317709 3.026980 3.201306 3.492760 8 H 2.898939 2.530446 3.707743 3.491733 3.172169 9 C 3.201269 3.027027 2.317559 2.879678 3.956644 10 H 3.491789 3.707856 2.530434 2.899010 4.093654 11 H 3.386374 3.812568 1.089071 2.140539 4.273378 12 H 2.140534 1.089071 3.812557 3.386378 2.468423 13 C 2.920544 2.559198 1.515007 2.516996 4.007888 14 H 3.843159 3.326729 2.144629 3.381410 4.924479 15 H 3.486672 3.278693 2.125006 2.990192 4.525690 16 C 2.517000 1.514997 2.559209 2.920559 3.490743 17 H 3.381397 2.144627 3.326711 3.843159 4.284265 18 H 2.990250 2.125007 3.278742 3.486725 3.847014 19 O 3.985660 3.027338 3.928391 4.372470 4.654421 20 O 4.372473 3.928463 3.027256 3.985662 5.232324 21 C 4.706611 3.859903 3.859832 4.706612 5.544847 22 H 4.896155 3.919493 3.919454 4.896163 5.832327 23 H 5.721452 4.876179 4.876107 5.721454 6.498247 6 7 8 9 10 6 H 0.000000 7 C 3.956677 0.000000 8 H 4.093610 1.077269 0.000000 9 C 3.492721 1.388831 2.212963 0.000000 10 H 3.172247 2.212933 2.690482 1.077274 0.000000 11 H 2.468439 3.767709 4.482188 2.720989 2.633133 12 H 4.273379 2.721084 2.633099 3.767724 4.482246 13 C 3.490740 3.205570 4.061629 2.847986 3.507751 14 H 4.284282 3.326542 4.334691 2.788414 3.523566 15 H 3.846950 4.284868 5.092305 3.897170 4.448333 16 C 4.007901 2.848055 3.507708 3.205549 4.061691 17 H 4.924478 2.788441 3.523503 3.326508 4.334709 18 H 4.525741 3.897257 4.448312 4.284850 5.092383 19 O 5.232323 1.392968 2.082280 2.264798 3.242431 20 O 4.654432 2.264782 3.242465 1.392993 2.082278 21 C 5.544852 2.263567 3.210262 2.263587 3.210240 22 H 5.832340 2.943745 3.938888 2.943754 3.938896 23 H 6.498253 3.065821 3.852300 3.065857 3.852263 11 12 13 14 15 11 H 0.000000 12 H 4.890191 0.000000 13 C 2.214662 3.539169 0.000000 14 H 2.486389 4.215220 1.095508 0.000000 15 H 2.574597 4.218597 1.098918 1.748517 0.000000 16 C 3.539174 2.214667 1.558425 2.211873 2.183273 17 H 4.215209 2.486386 2.211875 2.369215 2.910002 18 H 4.218616 2.574638 2.183273 2.909968 2.283753 19 O 4.622453 3.184191 3.612449 3.418695 4.666713 20 O 3.184145 4.622489 3.077574 2.499501 4.066248 21 C 4.282558 4.282596 3.429443 2.822715 4.424542 22 H 4.363934 4.363945 3.083289 2.340723 3.924401 23 H 5.192186 5.192223 4.497520 3.798116 5.463706 16 17 18 19 20 16 C 0.000000 17 H 1.095510 0.000000 18 H 1.098919 1.748515 0.000000 19 O 3.077598 2.499501 4.066274 0.000000 20 O 3.612457 3.418682 4.666706 2.296088 0.000000 21 C 3.429456 2.822709 4.424538 1.424946 1.424940 22 H 3.083289 2.340706 3.924369 2.075180 2.075186 23 H 4.497531 3.798106 5.463697 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 2.110581 0.703988 -0.723654 2 6 0 1.194083 1.364935 0.079462 3 6 0 1.193992 -1.364929 0.079500 4 6 0 2.110572 -0.704065 -0.723614 5 1 0 2.650969 1.244120 -1.498680 6 1 0 2.650958 -1.244251 -1.498601 7 6 0 -0.758189 0.694380 -0.974465 8 1 0 -0.505716 1.345193 -1.794958 9 6 0 -0.758150 -0.694452 -0.974388 10 1 0 -0.505804 -1.345289 -1.794908 11 1 0 1.088985 -2.445098 -0.011523 12 1 0 1.089057 2.445093 -0.011666 13 6 0 0.787427 -0.779169 1.416226 14 1 0 -0.186845 -1.184545 1.710509 15 1 0 1.499525 -1.141824 2.170559 16 6 0 0.787444 0.779257 1.416190 17 1 0 -0.186833 1.184670 1.710413 18 1 0 1.499511 1.141929 2.170546 19 8 0 -1.813713 1.148047 -0.186802 20 8 0 -1.813727 -1.148041 -0.186706 21 6 0 -2.400329 0.000028 0.420163 22 1 0 -2.194605 0.000080 1.499456 23 1 0 -3.484267 0.000034 0.244405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093569 1.0139472 0.9497366 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 650.6375199928 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: "H:\Y3T1\Computational - Transition State\Exercise 2\exo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000110 -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=0.56D-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 -0.000036658 0.000063100 0.000006294 2 6 0.000349361 -0.000043915 -0.000027519 3 6 0.000356874 0.000047894 -0.000024974 4 6 -0.000044225 -0.000064763 0.000007301 5 1 0.000016168 0.000007155 0.000024957 6 1 0.000015715 -0.000007434 0.000024498 7 6 -0.000276460 -0.000243875 0.000055390 8 1 0.000049697 0.000006375 0.000044700 9 6 -0.000288889 0.000243048 0.000050827 10 1 0.000052700 -0.000006554 0.000047396 11 1 -0.000035821 0.000006284 0.000010530 12 1 -0.000033422 -0.000005858 0.000012473 13 6 -0.000000282 0.000013759 0.000014274 14 1 -0.000010490 0.000089385 0.000077404 15 1 0.000023827 0.000003197 -0.000048238 16 6 -0.000000758 -0.000014610 0.000016774 17 1 -0.000009185 -0.000089597 0.000076265 18 1 0.000023552 -0.000003230 -0.000048558 19 8 -0.000165207 -0.000157142 0.000210005 20 8 -0.000161716 0.000157580 0.000210430 21 6 -0.000090545 -0.000000117 -0.000600009 22 1 0.000195357 -0.000000148 -0.000111410 23 1 0.000070405 -0.000000533 -0.000028812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600009 RMS 0.000132724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322416 RMS 0.000061874 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 0.36040 0.36144 0.38804 0.38926 Eigenvalues --- 0.40703 0.40972 0.43201 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56349 0.56323 -0.17301 0.17297 0.14701 D67 R13 D56 D54 D3 1 -0.14697 -0.13290 -0.11389 0.11383 -0.10522 RFO step: Lambda0=2.379267763D-06 Lambda=-7.95571365D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186072 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 2.61972 -0.00006 0.00000 0.00047 0.00047 2.62018 R2 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R4 4.37984 0.00024 0.00000 -0.00299 -0.00299 4.37685 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R6 2.86293 -0.00004 0.00000 0.00030 0.00030 2.86323 R7 2.61974 -0.00006 0.00000 0.00038 0.00038 2.62013 R8 4.37955 0.00024 0.00000 -0.00177 -0.00177 4.37778 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86319 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 R13 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R14 2.63233 -0.00001 0.00000 -0.00010 -0.00010 2.63223 R15 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R16 2.63237 -0.00001 0.00000 -0.00024 -0.00024 2.63213 R17 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R18 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R19 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R20 4.42333 0.00003 0.00000 0.01166 0.01166 4.43499 R21 2.07021 0.00002 0.00000 0.00002 0.00002 2.07023 R22 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R23 4.42329 0.00003 0.00000 0.01169 0.01169 4.43499 R24 2.69276 -0.00032 0.00000 -0.00114 -0.00114 2.69161 R25 2.69275 -0.00032 0.00000 -0.00110 -0.00110 2.69165 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 2.06775 -0.00002 0.00000 -0.00027 -0.00027 2.06749 A2 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A3 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A4 1.72693 0.00007 0.00000 0.00058 0.00058 1.72751 A5 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08070 A6 2.09936 0.00002 0.00000 -0.00039 -0.00039 2.09897 A7 1.73926 -0.00002 0.00000 0.00049 0.00049 1.73975 A8 1.63412 -0.00007 0.00000 0.00096 0.00096 1.63509 A9 2.01680 -0.00001 0.00000 -0.00044 -0.00044 2.01636 A10 1.72700 0.00007 0.00000 0.00033 0.00033 1.72733 A11 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A12 2.09932 0.00002 0.00000 -0.00026 -0.00026 2.09906 A13 1.73931 -0.00002 0.00000 0.00045 0.00045 1.73975 A14 1.63417 -0.00006 0.00000 0.00072 0.00072 1.63488 A15 2.01678 -0.00001 0.00000 -0.00037 -0.00037 2.01641 A16 2.06773 -0.00002 0.00000 -0.00017 -0.00017 2.06755 A17 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A18 2.09926 0.00001 0.00000 0.00007 0.00007 2.09933 A19 1.54493 -0.00007 0.00000 -0.00011 -0.00011 1.54483 A20 1.86426 -0.00001 0.00000 0.00010 0.00010 1.86436 A21 1.86181 0.00011 0.00000 0.00304 0.00304 1.86484 A22 2.21952 0.00003 0.00000 -0.00112 -0.00113 2.21839 A23 1.99491 -0.00001 0.00000 -0.00022 -0.00022 1.99468 A24 1.90252 -0.00002 0.00000 -0.00033 -0.00033 1.90219 A25 1.86435 -0.00002 0.00000 -0.00019 -0.00019 1.86415 A26 1.54506 -0.00007 0.00000 -0.00053 -0.00053 1.54453 A27 1.86184 0.00011 0.00000 0.00296 0.00296 1.86480 A28 2.21945 0.00003 0.00000 -0.00091 -0.00091 2.21854 A29 1.90248 -0.00002 0.00000 -0.00019 -0.00019 1.90229 A30 1.99486 -0.00001 0.00000 -0.00008 -0.00008 1.99478 A31 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A32 1.87986 -0.00001 0.00000 -0.00018 -0.00018 1.87967 A33 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A34 1.84396 0.00003 0.00000 0.00035 0.00035 1.84431 A35 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A36 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A37 2.15476 0.00002 0.00000 0.00109 0.00109 2.15585 A38 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A39 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A40 1.87987 -0.00001 0.00000 -0.00023 -0.00023 1.87964 A41 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A42 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A43 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A44 2.15478 0.00002 0.00000 0.00103 0.00102 2.15580 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 0.00040 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 1.82260 0.00011 0.00000 0.00106 0.00106 1.82366 A55 1.82261 0.00011 0.00000 0.00109 0.00109 1.82370 D1 -1.13895 0.00002 0.00000 0.00014 0.00014 -1.13881 D2 -2.99617 0.00000 0.00000 -0.00079 -0.00079 -2.99696 D3 0.59874 -0.00001 0.00000 0.00154 0.00154 0.60028 D4 1.75900 0.00003 0.00000 0.00084 0.00084 1.75984 D5 -0.09822 0.00001 0.00000 -0.00009 -0.00009 -0.09831 D6 -2.78650 0.00000 0.00000 0.00224 0.00224 -2.78426 D7 0.00006 0.00000 0.00000 -0.00018 -0.00018 -0.00012 D8 2.89926 0.00001 0.00000 0.00066 0.00066 2.89992 D9 -2.89919 -0.00001 0.00000 -0.00085 -0.00085 -2.90004 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.25774 0.00000 0.00000 0.00128 0.00128 -1.25645 D12 0.98633 0.00000 0.00000 0.00007 0.00007 0.98640 D13 3.01904 0.00002 0.00000 0.00121 0.00121 3.02025 D14 0.86934 0.00001 0.00000 0.00152 0.00152 0.87087 D15 3.11341 0.00001 0.00000 0.00031 0.00031 3.11372 D16 -1.13707 0.00003 0.00000 0.00145 0.00145 -1.13561 D17 2.90604 -0.00002 0.00000 0.00136 0.00136 2.90740 D18 -1.13308 -0.00002 0.00000 0.00015 0.00015 -1.13293 D19 0.89963 0.00000 0.00000 0.00129 0.00129 0.90092 D20 -0.56712 0.00000 0.00000 -0.00153 -0.00153 -0.56865 D21 -2.74848 0.00001 0.00000 -0.00081 -0.00080 -2.74928 D22 1.53828 -0.00002 0.00000 -0.00145 -0.00145 1.53683 D23 1.22290 0.00005 0.00000 -0.00034 -0.00034 1.22256 D24 -0.95846 0.00006 0.00000 0.00039 0.00039 -0.95807 D25 -2.95489 0.00003 0.00000 -0.00025 -0.00025 -2.95514 D26 3.01197 -0.00001 0.00000 0.00062 0.00062 3.01259 D27 0.83061 0.00001 0.00000 0.00135 0.00135 0.83196 D28 -1.16582 -0.00002 0.00000 0.00071 0.00071 -1.16511 D29 1.13892 -0.00002 0.00000 -0.00016 -0.00016 1.13875 D30 -1.75898 -0.00003 0.00000 -0.00104 -0.00104 -1.76002 D31 2.99623 0.00000 0.00000 0.00057 0.00057 2.99680 D32 0.09834 -0.00001 0.00000 -0.00031 -0.00031 0.09803 D33 -0.59885 0.00001 0.00000 -0.00115 -0.00115 -0.60000 D34 2.78644 0.00000 0.00000 -0.00203 -0.00203 2.78441 D35 -0.98631 0.00000 0.00000 -0.00004 -0.00004 -0.98635 D36 1.25775 0.00000 0.00000 -0.00124 -0.00124 1.25651 D37 -3.01903 -0.00002 0.00000 -0.00117 -0.00117 -3.02020 D38 -3.11341 -0.00001 0.00000 -0.00024 -0.00024 -3.11365 D39 -0.86935 -0.00001 0.00000 -0.00144 -0.00144 -0.87080 D40 1.13706 -0.00003 0.00000 -0.00137 -0.00137 1.13569 D41 1.13309 0.00002 0.00000 -0.00009 -0.00009 1.13300 D42 -2.90604 0.00002 0.00000 -0.00129 -0.00129 -2.90733 D43 -0.89963 0.00000 0.00000 -0.00121 -0.00122 -0.90085 D44 2.74858 -0.00001 0.00000 0.00032 0.00032 2.74889 D45 -1.53817 0.00002 0.00000 0.00095 0.00095 -1.53723 D46 0.56722 0.00000 0.00000 0.00104 0.00104 0.56826 D47 0.95847 -0.00006 0.00000 -0.00046 -0.00046 0.95801 D48 2.95490 -0.00003 0.00000 0.00017 0.00017 2.95507 D49 -1.22289 -0.00005 0.00000 0.00027 0.00027 -1.22262 D50 -0.83067 -0.00001 0.00000 -0.00125 -0.00126 -0.83193 D51 1.16576 0.00002 0.00000 -0.00062 -0.00062 1.16514 D52 -3.01203 0.00001 0.00000 -0.00053 -0.00053 -3.01256 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D54 -1.76749 0.00010 0.00000 0.00128 0.00128 -1.76621 D55 2.00552 0.00011 0.00000 0.00325 0.00325 2.00877 D56 1.76727 -0.00010 0.00000 -0.00058 -0.00058 1.76669 D57 -0.00022 0.00000 0.00000 0.00070 0.00070 0.00049 D58 -2.51039 0.00001 0.00000 0.00268 0.00268 -2.50772 D59 -2.00547 -0.00011 0.00000 -0.00343 -0.00343 -2.00891 D60 2.51023 -0.00001 0.00000 -0.00215 -0.00215 2.50808 D61 0.00005 0.00000 0.00000 -0.00018 -0.00018 -0.00012 D62 -1.90749 -0.00008 0.00000 -0.00186 -0.00187 -1.90936 D63 2.69909 -0.00005 0.00000 -0.00314 -0.00314 2.69594 D64 0.09956 -0.00005 0.00000 -0.00034 -0.00034 0.09922 D65 1.90750 0.00008 0.00000 0.00184 0.00184 1.90934 D66 -0.09965 0.00005 0.00000 0.00062 0.00062 -0.09903 D67 -2.69893 0.00004 0.00000 0.00264 0.00264 -2.69629 D68 -1.77939 0.00005 0.00000 0.00519 0.00520 -1.77419 D69 2.48435 0.00004 0.00000 0.00493 0.00493 2.48927 D70 0.41231 0.00004 0.00000 0.00484 0.00484 0.41715 D71 -0.00005 0.00000 0.00000 0.00026 0.00026 0.00021 D72 2.15935 -0.00001 0.00000 0.00031 0.00031 2.15965 D73 -2.08977 0.00001 0.00000 0.00046 0.00046 -2.08931 D74 -2.15944 0.00001 0.00000 0.00020 0.00020 -2.15923 D75 -0.00004 0.00000 0.00000 0.00025 0.00025 0.00021 D76 2.03402 0.00002 0.00000 0.00041 0.00041 2.03443 D77 2.08967 -0.00001 0.00000 0.00009 0.00009 2.08976 D78 -2.03412 -0.00002 0.00000 0.00014 0.00014 -2.03398 D79 -0.00005 0.00000 0.00000 0.00029 0.00029 0.00024 D80 -0.44629 -0.00004 0.00000 -0.00501 -0.00501 -0.45129 D81 1.27606 0.00002 0.00000 -0.00501 -0.00501 1.27105 D82 1.77945 -0.00005 0.00000 -0.00557 -0.00557 1.77387 D83 -0.41225 -0.00004 0.00000 -0.00522 -0.00522 -0.41747 D84 -2.48428 -0.00004 0.00000 -0.00534 -0.00534 -2.48962 D85 0.44626 0.00004 0.00000 0.00518 0.00518 0.45144 D86 -1.27607 -0.00002 0.00000 0.00523 0.00523 -1.27084 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 -1.57958 -0.00002 0.00000 0.00221 0.00221 -1.57737 D94 -0.47986 -0.00003 0.00000 -0.00166 -0.00166 -0.48151 D95 0.47984 0.00003 0.00000 0.00169 0.00169 0.48153 D96 1.57956 0.00001 0.00000 -0.00218 -0.00217 1.57738 D97 2.59173 0.00001 0.00000 0.00191 0.00191 2.59365 D98 -2.59173 -0.00001 0.00000 -0.00196 -0.00195 -2.59368 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=-2.788141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912419 0.172593 0.045636 2 6 0 -1.854900 0.832947 0.819044 3 6 0 -1.854363 -1.896332 0.818328 4 6 0 -0.912218 -1.235196 0.045232 5 1 0 -0.346846 0.713329 -0.710756 6 1 0 -0.346485 -1.775326 -0.711478 7 6 0 -3.771167 0.163159 -0.296192 8 1 0 -3.491887 0.813355 -1.108474 9 6 0 -3.771168 -1.226031 -0.296702 10 1 0 -3.491527 -1.875754 -1.109222 11 1 0 -1.955976 -2.976556 0.724113 12 1 0 -1.956735 1.913217 0.725565 13 6 0 -2.302555 -1.311242 2.142120 14 1 0 -3.285810 -1.715984 2.405884 15 1 0 -1.614248 -1.674334 2.917967 16 6 0 -2.302706 0.246952 2.142589 17 1 0 -3.285981 0.651335 2.406804 18 1 0 -1.614288 0.609715 2.918486 19 8 0 -4.853962 0.616084 0.453894 20 8 0 -4.853796 -1.679617 0.453132 21 6 0 -5.461414 -0.531995 1.038415 22 1 0 -5.292675 -0.532360 2.124030 23 1 0 -6.538464 -0.532014 0.824915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386542 0.000000 3 C 2.400992 2.729279 0.000000 4 C 1.407790 2.400969 1.386512 0.000000 5 H 1.088300 2.151471 3.379502 2.165159 0.000000 6 H 2.165155 3.379483 2.151429 1.088303 2.488655 7 C 2.879128 2.316127 3.026185 3.200869 3.492925 8 H 2.897619 2.528919 3.706272 3.490314 3.171667 9 C 3.200905 3.025949 2.316622 2.879341 3.957088 10 H 3.490161 3.705917 2.529067 2.897571 4.092817 11 H 3.386220 3.812026 1.089076 2.140711 4.273570 12 H 2.140717 1.089078 3.812052 3.386204 2.468703 13 C 2.920529 2.558999 1.515134 2.517094 4.007816 14 H 3.843238 3.326051 2.145204 3.381979 4.924685 15 H 3.486257 3.278697 2.124952 2.989698 4.524917 16 C 2.517070 1.515155 2.558973 2.920467 3.490627 17 H 3.382027 2.145217 3.326168 3.843277 4.285037 18 H 2.989475 2.124943 3.278501 3.485999 3.845588 19 O 3.987370 3.028983 3.929713 4.373968 4.656175 20 O 4.373921 3.929408 3.029345 3.987472 5.233873 21 C 4.709078 3.862400 3.862729 4.709150 5.547003 22 H 4.899318 3.922416 3.922660 4.899366 5.835150 23 H 5.723297 4.878414 4.878751 5.723375 6.499639 6 7 8 9 10 6 H 0.000000 7 C 3.957100 0.000000 8 H 4.092974 1.077290 0.000000 9 C 3.493168 1.389190 2.212706 0.000000 10 H 3.171684 2.212777 2.689109 1.077278 0.000000 11 H 2.468671 3.767460 4.481163 2.720538 2.632641 12 H 4.273564 2.720083 2.632506 3.767237 4.480885 13 C 3.490645 3.205628 4.061377 2.848147 3.507642 14 H 4.284986 3.326855 4.334828 2.789193 3.524744 15 H 3.845815 4.284799 5.091792 3.897099 4.447808 16 C 4.007756 2.847992 3.507759 3.205652 4.061214 17 H 4.924734 2.789249 3.525028 3.326989 4.334844 18 H 4.524642 3.896882 4.447836 4.284802 5.091563 19 O 5.233956 1.392916 2.082104 2.264780 3.241731 20 O 4.656322 2.264817 3.241654 1.392865 2.082114 21 C 5.547117 2.263040 3.209071 2.262997 3.209126 22 H 5.835226 2.942143 3.937368 2.942126 3.937354 23 H 6.499764 3.065629 3.850927 3.065552 3.851019 11 12 13 14 15 11 H 0.000000 12 H 4.889773 0.000000 13 C 2.214527 3.538835 0.000000 14 H 2.487138 4.214381 1.095527 0.000000 15 H 2.574015 4.218346 1.098881 1.748738 0.000000 16 C 3.538827 2.214518 1.558194 2.211093 2.183237 17 H 4.214494 2.487127 2.211085 2.367319 2.909419 18 H 4.218218 2.573963 2.183239 2.909574 2.284049 19 O 4.623679 3.185951 3.615851 3.421682 4.670484 20 O 3.186352 4.623379 3.081755 2.504624 4.070640 21 C 4.285180 4.284823 3.435664 2.829321 4.431517 22 H 4.366626 4.366353 3.089952 2.346894 3.932590 23 H 5.194723 5.194349 4.503904 3.805391 5.471166 16 17 18 19 20 16 C 0.000000 17 H 1.095521 0.000000 18 H 1.098877 1.748745 0.000000 19 O 3.081698 2.504728 4.070595 0.000000 20 O 3.615798 3.421727 4.670484 2.295702 0.000000 21 C 3.435608 2.829358 4.431540 1.424341 1.424357 22 H 3.089917 2.346895 3.932686 2.073824 2.073816 23 H 4.503854 3.805434 5.471205 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 2.110126 0.704136 -0.725647 2 6 0 1.194073 1.364630 0.078773 3 6 0 1.194491 -1.364649 0.078406 4 6 0 2.110265 -0.703653 -0.725870 5 1 0 2.650094 1.244749 -1.500612 6 1 0 2.650344 -1.243906 -1.501012 7 6 0 -0.758459 0.694769 -0.971633 8 1 0 -0.506490 1.344846 -1.792891 9 6 0 -0.758526 -0.694421 -0.971956 10 1 0 -0.506250 -1.344263 -1.793291 11 1 0 1.089745 -2.444882 -0.012212 12 1 0 1.089205 2.444891 -0.011390 13 6 0 0.790863 -0.779367 1.416374 14 1 0 -0.183031 -1.184034 1.712943 15 1 0 1.504730 -1.142382 2.168805 16 6 0 0.790782 0.778827 1.416639 17 1 0 -0.183089 1.183285 1.713551 18 1 0 1.504787 1.141666 2.169019 19 8 0 -1.815535 1.147836 -0.185798 20 8 0 -1.815474 -1.147865 -0.186257 21 6 0 -2.403130 -0.000141 0.418874 22 1 0 -2.198161 -0.000370 1.498235 23 1 0 -3.486719 -0.000147 0.241531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100648 1.0129582 0.9488545 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 650.5604208816 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: "H:\Y3T1\Computational - Transition State\Exercise 2\exo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 -0.000344 -0.000026 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 -0.000038821 0.000053593 0.000006580 2 6 0.000111686 -0.000011769 0.000024997 3 6 0.000096415 0.000008630 0.000021376 4 6 -0.000027226 -0.000052001 0.000003125 5 1 0.000004666 0.000004647 0.000007837 6 1 0.000005092 -0.000004205 0.000008356 7 6 -0.000064849 -0.000132049 -0.000038005 8 1 0.000025731 0.000017757 0.000033965 9 6 -0.000043257 0.000129944 -0.000030862 10 1 0.000020650 -0.000017836 0.000029543 11 1 -0.000026270 0.000005484 -0.000012949 12 1 -0.000030450 -0.000006182 -0.000015265 13 6 -0.000006136 -0.000001853 -0.000033330 14 1 0.000004509 0.000010473 0.000046072 15 1 0.000011835 -0.000000151 -0.000006551 16 6 -0.000006677 0.000002697 -0.000038284 17 1 0.000002335 -0.000010179 0.000047693 18 1 0.000012327 0.000000468 -0.000006232 19 8 0.000014157 0.000070499 -0.000019408 20 8 0.000010183 -0.000069622 -0.000021345 21 6 -0.000095686 0.000000735 -0.000003157 22 1 0.000016655 0.000000117 0.000010615 23 1 0.000003131 0.000000803 -0.000014772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132049 RMS 0.000039601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049877 RMS 0.000012935 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 0.36040 0.36145 0.38804 0.38926 Eigenvalues --- 0.40703 0.40979 0.43195 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56862 0.56473 0.17012 -0.16835 -0.14675 D63 R13 D54 D56 D33 1 0.14509 -0.13201 0.11899 -0.11664 0.10525 RFO step: Lambda0=2.269173668D-07 Lambda=-1.03276107D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124398 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62018 -0.00004 0.00000 0.00002 0.00002 2.62020 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R3 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R4 4.37685 0.00004 0.00000 0.00090 0.00090 4.37775 R5 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R6 2.86323 -0.00001 0.00000 -0.00017 -0.00017 2.86306 R7 2.62013 -0.00004 0.00000 0.00033 0.00033 2.62046 R8 4.37778 0.00004 0.00000 -0.00420 -0.00420 4.37358 R9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R10 2.86319 -0.00001 0.00000 0.00005 0.00005 2.86324 R11 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R12 2.03578 -0.00001 0.00000 -0.00009 -0.00009 2.03570 R13 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R14 2.63223 0.00002 0.00000 -0.00022 -0.00022 2.63201 R15 2.03576 -0.00001 0.00000 0.00004 0.00004 2.03580 R16 2.63213 0.00002 0.00000 0.00032 0.00032 2.63246 R17 2.07025 0.00002 0.00000 0.00000 0.00000 2.07024 R18 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R20 4.43499 0.00002 0.00000 0.00900 0.00900 4.44398 R21 2.07023 0.00002 0.00000 0.00006 0.00006 2.07029 R22 2.07658 0.00000 0.00000 0.00005 0.00005 2.07662 R23 4.43499 0.00001 0.00000 0.00881 0.00881 4.44380 R24 2.69161 0.00003 0.00000 0.00042 0.00042 2.69204 R25 2.69165 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 2.06749 0.00000 0.00000 0.00007 0.00007 2.06756 A2 2.09936 0.00000 0.00000 -0.00004 -0.00004 2.09932 A3 2.09046 0.00000 0.00000 0.00006 0.00006 2.09052 A4 1.72751 0.00000 0.00000 -0.00057 -0.00057 1.72695 A5 2.08070 0.00000 0.00000 0.00024 0.00024 2.08093 A6 2.09897 0.00000 0.00000 -0.00007 -0.00007 2.09890 A7 1.73975 -0.00001 0.00000 -0.00051 -0.00051 1.73924 A8 1.63509 0.00000 0.00000 0.00035 0.00035 1.63543 A9 2.01636 0.00000 0.00000 0.00015 0.00015 2.01652 A10 1.72733 0.00000 0.00000 0.00045 0.00046 1.72778 A11 2.08073 0.00000 0.00000 0.00005 0.00005 2.08078 A12 2.09906 0.00000 0.00000 -0.00061 -0.00061 2.09846 A13 1.73975 -0.00001 0.00000 -0.00047 -0.00047 1.73929 A14 1.63488 0.00000 0.00000 0.00148 0.00148 1.63636 A15 2.01641 0.00000 0.00000 -0.00009 -0.00009 2.01632 A16 2.06755 0.00000 0.00000 -0.00030 -0.00030 2.06725 A17 2.09045 0.00001 0.00000 0.00011 0.00011 2.09056 A18 2.09933 0.00000 0.00000 0.00013 0.00013 2.09946 A19 1.54483 -0.00002 0.00000 -0.00135 -0.00135 1.54348 A20 1.86436 0.00000 0.00000 -0.00051 -0.00051 1.86385 A21 1.86484 0.00000 0.00000 0.00059 0.00059 1.86543 A22 2.21839 0.00001 0.00000 0.00040 0.00040 2.21879 A23 1.99468 -0.00002 0.00000 0.00007 0.00007 1.99476 A24 1.90219 0.00002 0.00000 0.00037 0.00037 1.90256 A25 1.86415 0.00000 0.00000 0.00063 0.00063 1.86478 A26 1.54453 -0.00002 0.00000 0.00033 0.00033 1.54486 A27 1.86480 0.00000 0.00000 0.00087 0.00087 1.86566 A28 2.21854 0.00001 0.00000 -0.00045 -0.00045 2.21809 A29 1.90229 0.00002 0.00000 -0.00018 -0.00018 1.90211 A30 1.99478 -0.00002 0.00000 -0.00047 -0.00047 1.99431 A31 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A32 1.87967 -0.00001 0.00000 -0.00035 -0.00035 1.87932 A33 1.96758 0.00000 0.00000 -0.00003 -0.00003 1.96756 A34 1.84431 0.00000 0.00000 -0.00001 -0.00001 1.84430 A35 1.94904 -0.00001 0.00000 -0.00016 -0.00017 1.94887 A36 1.90738 0.00000 0.00000 -0.00009 -0.00009 1.90729 A37 2.15585 0.00001 0.00000 -0.00010 -0.00010 2.15574 A38 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A39 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A40 1.87964 -0.00001 0.00000 -0.00016 -0.00016 1.87948 A41 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A42 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A43 1.84433 0.00000 0.00000 -0.00014 -0.00014 1.84420 A44 2.15580 0.00001 0.00000 0.00023 0.00022 2.15602 A45 1.86546 -0.00002 0.00000 -0.00004 -0.00004 1.86542 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 1.82366 0.00001 0.00000 -0.00009 -0.00009 1.82357 A55 1.82370 0.00001 0.00000 -0.00035 -0.00036 1.82334 D1 -1.13881 0.00000 0.00000 0.00011 0.00011 -1.13869 D2 -2.99696 0.00001 0.00000 0.00100 0.00100 -2.99596 D3 0.60028 0.00000 0.00000 0.00016 0.00016 0.60044 D4 1.75984 0.00000 0.00000 0.00053 0.00053 1.76037 D5 -0.09831 0.00001 0.00000 0.00141 0.00141 -0.09690 D6 -2.78426 0.00000 0.00000 0.00058 0.00058 -2.78368 D7 -0.00012 0.00000 0.00000 0.00068 0.00068 0.00056 D8 2.89992 0.00000 0.00000 0.00041 0.00041 2.90032 D9 -2.90004 0.00000 0.00000 0.00028 0.00028 -2.89976 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25645 0.00000 0.00000 0.00019 0.00019 -1.25627 D12 0.98640 0.00000 0.00000 0.00002 0.00002 0.98641 D13 3.02025 0.00002 0.00000 0.00048 0.00048 3.02073 D14 0.87087 -0.00001 0.00000 0.00012 0.00012 0.87099 D15 3.11372 0.00000 0.00000 -0.00005 -0.00005 3.11367 D16 -1.13561 0.00002 0.00000 0.00041 0.00041 -1.13520 D17 2.90740 -0.00001 0.00000 0.00028 0.00028 2.90768 D18 -1.13293 0.00000 0.00000 0.00010 0.00010 -1.13283 D19 0.90092 0.00002 0.00000 0.00057 0.00057 0.90149 D20 -0.56865 0.00000 0.00000 0.00020 0.00020 -0.56846 D21 -2.74928 0.00000 0.00000 -0.00005 -0.00005 -2.74933 D22 1.53683 0.00000 0.00000 -0.00012 -0.00012 1.53671 D23 1.22256 0.00000 0.00000 -0.00027 -0.00027 1.22229 D24 -0.95807 0.00000 0.00000 -0.00051 -0.00051 -0.95858 D25 -2.95514 0.00000 0.00000 -0.00059 -0.00059 -2.95573 D26 3.01259 -0.00001 0.00000 -0.00064 -0.00064 3.01195 D27 0.83196 -0.00001 0.00000 -0.00088 -0.00088 0.83108 D28 -1.16511 -0.00001 0.00000 -0.00096 -0.00096 -1.16607 D29 1.13875 0.00000 0.00000 0.00014 0.00014 1.13890 D30 -1.76002 0.00000 0.00000 0.00042 0.00042 -1.75959 D31 2.99680 -0.00001 0.00000 -0.00011 -0.00011 2.99669 D32 0.09803 -0.00001 0.00000 0.00017 0.00017 0.09820 D33 -0.60000 0.00000 0.00000 -0.00174 -0.00174 -0.60174 D34 2.78441 0.00000 0.00000 -0.00145 -0.00145 2.78296 D35 -0.98635 0.00000 0.00000 -0.00025 -0.00025 -0.98660 D36 1.25651 0.00000 0.00000 -0.00048 -0.00048 1.25603 D37 -3.02020 -0.00002 0.00000 -0.00077 -0.00077 -3.02097 D38 -3.11365 0.00000 0.00000 -0.00030 -0.00030 -3.11395 D39 -0.87080 0.00001 0.00000 -0.00053 -0.00053 -0.87133 D40 1.13569 -0.00002 0.00000 -0.00082 -0.00082 1.13486 D41 1.13300 0.00000 0.00000 -0.00046 -0.00046 1.13254 D42 -2.90733 0.00000 0.00000 -0.00069 -0.00069 -2.90802 D43 -0.90085 -0.00002 0.00000 -0.00098 -0.00098 -0.90183 D44 2.74889 0.00000 0.00000 0.00226 0.00226 2.75115 D45 -1.53723 0.00000 0.00000 0.00238 0.00238 -1.53484 D46 0.56826 0.00000 0.00000 0.00201 0.00201 0.57027 D47 0.95801 0.00000 0.00000 0.00094 0.00094 0.95895 D48 2.95507 0.00000 0.00000 0.00106 0.00106 2.95614 D49 -1.22262 0.00000 0.00000 0.00069 0.00069 -1.22193 D50 -0.83193 0.00001 0.00000 0.00074 0.00074 -0.83119 D51 1.16514 0.00001 0.00000 0.00086 0.00086 1.16600 D52 -3.01256 0.00001 0.00000 0.00049 0.00049 -3.01207 D53 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D54 -1.76621 0.00002 0.00000 -0.00069 -0.00069 -1.76690 D55 2.00877 0.00001 0.00000 0.00131 0.00131 2.01008 D56 1.76669 -0.00002 0.00000 -0.00199 -0.00199 1.76470 D57 0.00049 0.00000 0.00000 -0.00274 -0.00274 -0.00225 D58 -2.50772 -0.00002 0.00000 -0.00074 -0.00074 -2.50846 D59 -2.00891 -0.00001 0.00000 -0.00055 -0.00055 -2.00945 D60 2.50808 0.00001 0.00000 -0.00130 -0.00130 2.50678 D61 -0.00012 0.00000 0.00000 0.00070 0.00070 0.00058 D62 -1.90936 -0.00001 0.00000 -0.00117 -0.00117 -1.91053 D63 2.69594 0.00002 0.00000 0.00008 0.00008 2.69602 D64 0.09922 0.00000 0.00000 -0.00128 -0.00127 0.09795 D65 1.90934 0.00001 0.00000 0.00125 0.00125 1.91059 D66 -0.09903 0.00000 0.00000 0.00015 0.00015 -0.09887 D67 -2.69629 -0.00002 0.00000 0.00188 0.00188 -2.69441 D68 -1.77419 0.00001 0.00000 0.00426 0.00426 -1.76993 D69 2.48927 0.00001 0.00000 0.00437 0.00437 2.49365 D70 0.41715 0.00001 0.00000 0.00458 0.00458 0.42173 D71 0.00021 0.00000 0.00000 -0.00119 -0.00119 -0.00098 D72 2.15965 0.00001 0.00000 -0.00052 -0.00052 2.15913 D73 -2.08931 0.00001 0.00000 -0.00085 -0.00085 -2.09016 D74 -2.15923 -0.00001 0.00000 -0.00189 -0.00189 -2.16112 D75 0.00021 0.00000 0.00000 -0.00122 -0.00122 -0.00101 D76 2.03443 0.00000 0.00000 -0.00155 -0.00155 2.03288 D77 2.08976 -0.00001 0.00000 -0.00172 -0.00172 2.08805 D78 -2.03398 0.00000 0.00000 -0.00105 -0.00105 -2.03503 D79 0.00024 0.00000 0.00000 -0.00137 -0.00137 -0.00114 D80 -0.45129 -0.00001 0.00000 -0.00408 -0.00408 -0.45537 D81 1.27105 -0.00001 0.00000 -0.00488 -0.00488 1.26617 D82 1.77387 -0.00001 0.00000 -0.00247 -0.00247 1.77140 D83 -0.41747 -0.00001 0.00000 -0.00273 -0.00273 -0.42020 D84 -2.48962 -0.00001 0.00000 -0.00242 -0.00242 -2.49204 D85 0.45144 0.00001 0.00000 0.00326 0.00326 0.45470 D86 -1.27084 0.00001 0.00000 0.00361 0.00361 -1.26722 D87 -0.15875 0.00000 0.00000 0.00137 0.00137 -0.15738 D88 1.92701 -0.00002 0.00000 0.00127 0.00126 1.92828 D89 -2.24130 0.00000 0.00000 0.00136 0.00136 -2.23994 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 -0.00102 -0.00102 2.24022 D93 -1.57737 0.00001 0.00000 0.00137 0.00137 -1.57600 D94 -0.48151 0.00001 0.00000 -0.00132 -0.00132 -0.48283 D95 0.48153 -0.00001 0.00000 0.00126 0.00126 0.48279 D96 1.57738 -0.00001 0.00000 -0.00142 -0.00142 1.57596 D97 2.59365 0.00000 0.00000 0.00145 0.00145 2.59510 D98 -2.59368 0.00000 0.00000 -0.00123 -0.00123 -2.59491 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006758 0.001800 NO RMS Displacement 0.001244 0.001200 NO Predicted change in Energy=-4.029190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912687 0.172519 0.045478 2 6 0 -1.854566 0.833089 0.819454 3 6 0 -1.855521 -1.895966 0.817972 4 6 0 -0.912826 -1.235238 0.044881 5 1 0 -0.347099 0.713277 -0.710894 6 1 0 -0.347362 -1.775503 -0.711917 7 6 0 -3.771310 0.162937 -0.295733 8 1 0 -3.490919 0.813361 -1.107389 9 6 0 -3.770567 -1.226278 -0.295833 10 1 0 -3.491147 -1.875715 -1.108685 11 1 0 -1.957745 -2.976130 0.723763 12 1 0 -1.956962 1.913262 0.725624 13 6 0 -2.301413 -1.310992 2.142624 14 1 0 -3.284075 -1.715601 2.408795 15 1 0 -1.611306 -1.674019 2.916902 16 6 0 -2.301598 0.247166 2.143190 17 1 0 -3.284635 0.651389 2.408662 18 1 0 -1.612438 0.609774 2.918533 19 8 0 -4.854474 0.615951 0.453548 20 8 0 -4.854031 -1.680042 0.453001 21 6 0 -5.463023 -0.532350 1.037037 22 1 0 -5.296251 -0.532499 2.122961 23 1 0 -6.539635 -0.532448 0.821357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386552 0.000000 3 C 2.400898 2.729055 0.000000 4 C 1.407757 2.401003 1.386688 0.000000 5 H 1.088305 2.151460 3.379485 2.165169 0.000000 6 H 2.165186 3.379574 2.151654 1.088292 2.488781 7 C 2.878930 2.316604 3.024842 3.200288 3.492915 8 H 2.896042 2.527996 3.704321 3.488704 3.170305 9 C 3.200094 3.025874 2.314399 2.877994 3.956549 10 H 3.489385 3.705906 2.527388 2.896320 4.092207 11 H 3.386179 3.811817 1.089073 2.140897 4.273657 12 H 2.140863 1.089065 3.811697 3.386249 2.468848 13 C 2.920169 2.558815 1.515163 2.516831 4.007441 14 H 3.843663 3.326458 2.145697 3.382552 4.925214 15 H 3.484659 3.277813 2.124714 2.988127 4.523086 16 C 2.516950 1.515064 2.558945 2.920463 3.490433 17 H 3.382320 2.145622 3.325910 3.843475 4.285392 18 H 2.989195 2.124765 3.278747 3.485886 3.845067 19 O 3.987585 3.029932 3.928899 4.373843 4.656375 20 O 4.374043 3.930256 3.028348 3.987169 5.234030 21 C 4.710158 3.864289 3.862837 4.709854 5.547931 22 H 4.901899 3.925450 3.924367 4.901701 5.837534 23 H 5.723767 4.880017 4.878536 5.723444 6.499779 6 7 8 9 10 6 H 0.000000 7 C 3.956537 0.000000 8 H 4.091524 1.077244 0.000000 9 C 3.491863 1.389215 2.212906 0.000000 10 H 3.170308 2.212574 2.689076 1.077298 0.000000 11 H 2.469011 3.765917 4.479284 2.718065 2.630608 12 H 4.273678 2.720049 2.631111 3.766862 4.480486 13 C 3.490343 3.206033 4.060836 2.848098 3.507904 14 H 4.285640 3.328780 4.336125 2.791258 3.527206 15 H 3.843980 4.284980 5.090670 3.896735 4.447453 16 C 4.007726 2.848770 3.507324 3.205891 4.061568 17 H 4.924977 2.790912 3.525819 3.328071 4.335969 18 H 4.524394 3.897678 4.447267 4.284945 5.091727 19 O 5.233681 1.392798 2.082012 2.265001 3.241547 20 O 4.655772 2.264832 3.241905 1.393036 2.081971 21 C 5.547455 2.263094 3.209158 2.263291 3.208900 22 H 5.837217 2.942645 3.937730 2.942721 3.937786 23 H 6.499259 3.065139 3.850445 3.065494 3.850026 11 12 13 14 15 11 H 0.000000 12 H 4.889392 0.000000 13 C 2.214489 3.538693 0.000000 14 H 2.487452 4.214610 1.095526 0.000000 15 H 2.573980 4.217791 1.098883 1.748730 0.000000 16 C 3.538734 2.214530 1.558158 2.210941 2.183137 17 H 4.214073 2.487500 2.210981 2.366990 2.909615 18 H 4.218408 2.574223 2.183132 2.908878 2.283795 19 O 4.622456 3.186318 3.617210 3.424219 4.672282 20 O 3.184592 4.623762 3.083324 2.508218 4.072606 21 C 4.284527 4.286078 3.438660 2.833658 4.435429 22 H 4.367460 4.368655 3.094429 2.351655 3.938557 23 H 5.193729 5.195340 4.507150 3.810313 5.475667 16 17 18 19 20 16 C 0.000000 17 H 1.095552 0.000000 18 H 1.098901 1.748697 0.000000 19 O 3.083516 2.507613 4.072713 0.000000 20 O 3.617428 3.423914 4.672262 2.295993 0.000000 21 C 3.438870 2.833368 4.435254 1.424565 1.424488 22 H 3.094549 2.351556 3.938045 2.073896 2.073929 23 H 4.507327 3.809991 5.475407 2.072166 2.072177 21 22 23 21 C 0.000000 22 H 1.098656 0.000000 23 H 1.098003 1.800049 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 2.109858 0.702817 -0.727323 2 6 0 1.194921 1.364572 0.077351 3 6 0 1.193084 -1.364482 0.078971 4 6 0 2.109269 -0.704940 -0.726331 5 1 0 2.649682 1.242538 -1.503015 6 1 0 2.648625 -1.246241 -1.501230 7 6 0 -0.758680 0.693836 -0.971557 8 1 0 -0.505729 1.343259 -1.792970 9 6 0 -0.758365 -0.695379 -0.970120 10 1 0 -0.506821 -1.345816 -1.791234 11 1 0 1.087400 -2.444716 -0.010509 12 1 0 1.089737 2.444675 -0.014174 13 6 0 0.792468 -0.777881 1.417300 14 1 0 -0.180743 -1.181856 1.717038 15 1 0 1.508281 -1.140283 2.168180 16 6 0 0.792778 0.780276 1.416119 17 1 0 -0.180585 1.185132 1.714262 18 1 0 1.507901 1.143512 2.167280 19 8 0 -1.815721 1.148055 -0.186549 20 8 0 -1.815997 -1.147937 -0.184528 21 6 0 -2.404519 0.000613 0.418498 22 1 0 -2.201081 0.001617 1.498154 23 1 0 -3.487815 0.000645 0.239387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100561 1.0126833 0.9486172 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 650.5211775618 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: "H:\Y3T1\Computational - Transition State\Exercise 2\exo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000506 -0.000193 0.000118 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) = -500.488668904 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 0.000029965 -0.000015621 -0.000010669 2 6 -0.000045932 0.000000020 -0.000010299 3 6 0.000023304 0.000017943 0.000008014 4 6 -0.000026700 0.000007067 0.000002738 5 1 0.000001124 -0.000001822 0.000000395 6 1 -0.000001272 -0.000000125 -0.000002258 7 6 0.000052476 0.000033136 0.000031058 8 1 -0.000014716 0.000002449 -0.000011944 9 6 -0.000048921 -0.000025584 -0.000002708 10 1 0.000009900 -0.000002544 0.000009554 11 1 -0.000007330 0.000001486 -0.000010065 12 1 0.000011850 0.000002043 0.000001626 13 6 0.000005976 -0.000008328 0.000000860 14 1 -0.000014954 -0.000006318 -0.000006624 15 1 -0.000002819 0.000000881 0.000002337 16 6 0.000007580 0.000003316 0.000022980 17 1 -0.000004869 0.000004776 -0.000013078 18 1 -0.000004120 -0.000002280 0.000000084 19 8 -0.000024727 -0.000054018 0.000013261 20 8 -0.000003350 0.000050551 0.000020742 21 6 0.000045024 -0.000003314 -0.000039795 22 1 0.000011478 0.000000055 -0.000002457 23 1 0.000001032 -0.000003769 -0.000003751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054018 RMS 0.000019290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047170 RMS 0.000007032 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 0.00369 Eigenvalues --- 0.00512 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01978 0.02291 0.02353 0.02511 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 0.23010 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: R8 R4 D60 D58 D67 1 0.56884 0.56124 0.17304 -0.17014 -0.14968 D63 R13 D54 D56 D33 1 0.14689 -0.13146 0.11755 -0.11405 0.10681 RFO step: Lambda0=1.006124681D-08 Lambda=-3.10496978D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069162 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62020 0.00002 0.00000 0.00029 0.00029 2.62049 R2 2.66028 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R4 4.37775 -0.00001 0.00000 -0.00478 -0.00478 4.37297 R5 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R6 2.86306 0.00001 0.00000 0.00023 0.00023 2.86328 R7 2.62046 -0.00001 0.00000 -0.00033 -0.00033 2.62013 R8 4.37358 -0.00001 0.00000 0.00501 0.00501 4.37859 R9 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R10 2.86324 -0.00001 0.00000 -0.00022 -0.00022 2.86303 R11 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R12 2.03570 0.00001 0.00000 0.00012 0.00012 2.03582 R13 2.62524 0.00000 0.00000 0.00000 0.00000 2.62523 R14 2.63201 -0.00001 0.00000 0.00050 0.00050 2.63251 R15 2.03580 0.00000 0.00000 -0.00012 -0.00012 2.03567 R16 2.63246 -0.00002 0.00000 -0.00057 -0.00057 2.63189 R17 2.07024 0.00000 0.00000 0.00008 0.00008 2.07032 R18 2.07659 0.00000 0.00000 0.00004 0.00004 2.07663 R19 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R20 4.44398 -0.00001 0.00000 0.00049 0.00049 4.44448 R21 2.07029 0.00000 0.00000 -0.00004 -0.00004 2.07025 R22 2.07662 0.00000 0.00000 -0.00005 -0.00005 2.07658 R23 4.44380 0.00000 0.00000 0.00076 0.00076 4.44455 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 2.06756 -0.00001 0.00000 -0.00037 -0.00037 2.06719 A2 2.09932 0.00001 0.00000 0.00016 0.00016 2.09948 A3 2.09052 0.00000 0.00000 0.00006 0.00006 2.09057 A4 1.72695 0.00000 0.00000 0.00095 0.00095 1.72790 A5 2.08093 0.00000 0.00000 -0.00021 -0.00021 2.08072 A6 2.09890 0.00000 0.00000 -0.00046 -0.00046 2.09844 A7 1.73924 0.00000 0.00000 0.00002 0.00002 1.73926 A8 1.63543 0.00000 0.00000 0.00104 0.00104 1.63647 A9 2.01652 0.00000 0.00000 -0.00022 -0.00022 2.01630 A10 1.72778 0.00000 0.00000 -0.00102 -0.00102 1.72676 A11 2.08078 0.00000 0.00000 0.00016 0.00016 2.08094 A12 2.09846 0.00001 0.00000 0.00057 0.00057 2.09903 A13 1.73929 -0.00001 0.00000 -0.00012 -0.00012 1.73916 A14 1.63636 0.00000 0.00000 -0.00109 -0.00109 1.63527 A15 2.01632 0.00000 0.00000 0.00026 0.00026 2.01658 A16 2.06725 0.00001 0.00000 0.00037 0.00037 2.06761 A17 2.09056 0.00000 0.00000 -0.00006 -0.00006 2.09051 A18 2.09946 0.00000 0.00000 -0.00016 -0.00016 2.09929 A19 1.54348 0.00000 0.00000 0.00158 0.00158 1.54505 A20 1.86385 0.00000 0.00000 0.00109 0.00109 1.86494 A21 1.86543 0.00001 0.00000 0.00027 0.00027 1.86571 A22 2.21879 0.00000 0.00000 -0.00076 -0.00076 2.21803 A23 1.99476 0.00001 0.00000 -0.00052 -0.00052 1.99423 A24 1.90256 -0.00002 0.00000 -0.00057 -0.00057 1.90199 A25 1.86478 0.00000 0.00000 -0.00111 -0.00111 1.86366 A26 1.54486 -0.00001 0.00000 -0.00171 -0.00171 1.54315 A27 1.86566 0.00001 0.00000 -0.00029 -0.00029 1.86537 A28 2.21809 0.00000 0.00000 0.00091 0.00090 2.21899 A29 1.90211 0.00000 0.00000 0.00052 0.00052 1.90262 A30 1.99431 0.00000 0.00000 0.00054 0.00054 1.99485 A31 1.91112 0.00000 0.00000 -0.00001 -0.00001 1.91111 A32 1.87932 0.00000 0.00000 0.00020 0.00020 1.87952 A33 1.96756 0.00000 0.00000 -0.00007 -0.00007 1.96748 A34 1.84430 0.00000 0.00000 -0.00012 -0.00012 1.84418 A35 1.94887 0.00000 0.00000 0.00004 0.00004 1.94891 A36 1.90729 0.00000 0.00000 -0.00004 -0.00004 1.90725 A37 2.15574 -0.00001 0.00000 0.00035 0.00035 2.15609 A38 1.96750 0.00000 0.00000 0.00005 0.00005 1.96755 A39 1.91111 -0.00001 0.00000 -0.00001 -0.00001 1.91110 A40 1.87948 0.00000 0.00000 -0.00017 -0.00017 1.87932 A41 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A42 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A43 1.84420 0.00000 0.00000 0.00012 0.00012 1.84432 A44 2.15602 -0.00001 0.00000 -0.00022 -0.00022 2.15580 A45 1.86542 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 1.91778 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 -0.00014 -0.00014 1.05462 A54 1.82357 0.00000 0.00000 -0.00042 -0.00042 1.82315 A55 1.82334 0.00000 0.00000 0.00005 0.00005 1.82339 D1 -1.13869 0.00000 0.00000 -0.00025 -0.00025 -1.13894 D2 -2.99596 0.00000 0.00000 -0.00080 -0.00080 -2.99676 D3 0.60044 0.00000 0.00000 0.00146 0.00146 0.60190 D4 1.76037 0.00000 0.00000 -0.00094 -0.00094 1.75943 D5 -0.09690 0.00000 0.00000 -0.00149 -0.00149 -0.09839 D6 -2.78368 0.00000 0.00000 0.00077 0.00077 -2.78292 D7 0.00056 -0.00001 0.00000 -0.00136 -0.00135 -0.00079 D8 2.90032 0.00000 0.00000 -0.00070 -0.00070 2.89963 D9 -2.89976 0.00000 0.00000 -0.00068 -0.00068 -2.90044 D10 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 -1.25627 0.00000 0.00000 0.00023 0.00023 -1.25603 D12 0.98641 0.00000 0.00000 0.00023 0.00023 0.98664 D13 3.02073 -0.00001 0.00000 0.00024 0.00024 3.02098 D14 0.87099 0.00000 0.00000 0.00030 0.00030 0.87129 D15 3.11367 0.00000 0.00000 0.00029 0.00029 3.11396 D16 -1.13520 -0.00001 0.00000 0.00031 0.00031 -1.13489 D17 2.90768 0.00000 0.00000 0.00031 0.00031 2.90799 D18 -1.13283 0.00000 0.00000 0.00030 0.00030 -1.13253 D19 0.90149 -0.00001 0.00000 0.00032 0.00032 0.90181 D20 -0.56846 0.00000 0.00000 -0.00201 -0.00201 -0.57047 D21 -2.74933 0.00000 0.00000 -0.00200 -0.00200 -2.75133 D22 1.53671 0.00000 0.00000 -0.00205 -0.00205 1.53465 D23 1.22229 0.00000 0.00000 -0.00035 -0.00035 1.22194 D24 -0.95858 0.00000 0.00000 -0.00034 -0.00034 -0.95892 D25 -2.95573 0.00000 0.00000 -0.00039 -0.00039 -2.95612 D26 3.01195 0.00000 0.00000 0.00016 0.00016 3.01211 D27 0.83108 0.00000 0.00000 0.00017 0.00017 0.83125 D28 -1.16607 0.00000 0.00000 0.00012 0.00012 -1.16595 D29 1.13890 0.00001 0.00000 -0.00017 -0.00017 1.13872 D30 -1.75959 0.00000 0.00000 -0.00085 -0.00085 -1.76044 D31 2.99669 0.00000 0.00000 -0.00091 -0.00091 2.99578 D32 0.09820 0.00000 0.00000 -0.00159 -0.00159 0.09661 D33 -0.60174 0.00000 0.00000 0.00160 0.00160 -0.60013 D34 2.78296 0.00000 0.00000 0.00093 0.00093 2.78389 D35 -0.98660 0.00000 0.00000 0.00018 0.00018 -0.98641 D36 1.25603 0.00000 0.00000 0.00029 0.00029 1.25632 D37 -3.02097 0.00000 0.00000 0.00028 0.00028 -3.02069 D38 -3.11395 0.00000 0.00000 0.00036 0.00035 -3.11360 D39 -0.87133 0.00000 0.00000 0.00046 0.00046 -0.87086 D40 1.13486 0.00001 0.00000 0.00045 0.00045 1.13531 D41 1.13254 0.00001 0.00000 0.00035 0.00035 1.13289 D42 -2.90802 0.00001 0.00000 0.00046 0.00046 -2.90756 D43 -0.90183 0.00001 0.00000 0.00044 0.00044 -0.90139 D44 2.75115 0.00000 0.00000 -0.00216 -0.00216 2.74899 D45 -1.53484 0.00000 0.00000 -0.00220 -0.00220 -1.53704 D46 0.57027 0.00000 0.00000 -0.00215 -0.00215 0.56812 D47 0.95895 0.00000 0.00000 -0.00041 -0.00041 0.95854 D48 2.95614 0.00000 0.00000 -0.00044 -0.00044 2.95569 D49 -1.22193 0.00000 0.00000 -0.00040 -0.00040 -1.22233 D50 -0.83119 0.00000 0.00000 0.00024 0.00024 -0.83096 D51 1.16600 0.00000 0.00000 0.00020 0.00020 1.16620 D52 -3.01207 0.00000 0.00000 0.00024 0.00024 -3.01183 D53 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D54 -1.76690 0.00001 0.00000 0.00269 0.00270 -1.76421 D55 2.01008 0.00000 0.00000 -0.00077 -0.00077 2.00931 D56 1.76470 0.00000 0.00000 0.00257 0.00257 1.76727 D57 -0.00225 0.00001 0.00000 0.00536 0.00536 0.00311 D58 -2.50846 0.00001 0.00000 0.00190 0.00190 -2.50656 D59 -2.00945 -0.00001 0.00000 -0.00071 -0.00071 -2.01016 D60 2.50678 0.00000 0.00000 0.00208 0.00208 2.50887 D61 0.00058 -0.00001 0.00000 -0.00138 -0.00138 -0.00080 D62 -1.91053 0.00000 0.00000 -0.00023 -0.00023 -1.91075 D63 2.69602 -0.00001 0.00000 -0.00199 -0.00199 2.69403 D64 0.09795 0.00000 0.00000 0.00091 0.00091 0.09886 D65 1.91059 0.00000 0.00000 0.00009 0.00009 1.91068 D66 -0.09887 0.00001 0.00000 0.00129 0.00129 -0.09758 D67 -2.69441 0.00000 0.00000 -0.00183 -0.00183 -2.69624 D68 -1.76993 0.00000 0.00000 -0.00164 -0.00164 -1.77157 D69 2.49365 0.00000 0.00000 -0.00180 -0.00180 2.49184 D70 0.42173 0.00000 0.00000 -0.00171 -0.00171 0.42002 D71 -0.00098 0.00000 0.00000 0.00223 0.00223 0.00125 D72 2.15913 -0.00001 0.00000 0.00223 0.00223 2.16136 D73 -2.09016 0.00000 0.00000 0.00238 0.00238 -2.08778 D74 -2.16112 0.00001 0.00000 0.00226 0.00226 -2.15886 D75 -0.00101 0.00000 0.00000 0.00226 0.00226 0.00125 D76 2.03288 0.00000 0.00000 0.00242 0.00242 2.03530 D77 2.08805 0.00000 0.00000 0.00241 0.00241 2.09045 D78 -2.03503 0.00000 0.00000 0.00241 0.00241 -2.03262 D79 -0.00114 0.00000 0.00000 0.00256 0.00256 0.00143 D80 -0.45537 0.00000 0.00000 0.00077 0.00077 -0.45460 D81 1.26617 0.00000 0.00000 0.00102 0.00102 1.26719 D82 1.77140 0.00000 0.00000 -0.00170 -0.00170 1.76970 D83 -0.42020 0.00000 0.00000 -0.00174 -0.00174 -0.42194 D84 -2.49204 0.00000 0.00000 -0.00184 -0.00184 -2.49388 D85 0.45470 0.00000 0.00000 0.00076 0.00076 0.45546 D86 -1.26722 0.00000 0.00000 0.00130 0.00130 -1.26593 D87 -0.15738 0.00000 0.00000 -0.00012 -0.00012 -0.15751 D88 1.92828 0.00000 0.00000 -0.00024 -0.00024 1.92804 D89 -2.23994 0.00000 0.00000 -0.00007 -0.00007 -2.24001 D90 0.15774 0.00000 0.00000 -0.00072 -0.00072 0.15702 D91 -1.92783 -0.00001 0.00000 -0.00082 -0.00082 -1.92866 D92 2.24022 0.00000 0.00000 -0.00061 -0.00061 2.23961 D93 -1.57600 -0.00001 0.00000 0.00014 0.00014 -1.57586 D94 -0.48283 0.00000 0.00000 -0.00006 -0.00006 -0.48290 D95 0.48279 0.00000 0.00000 0.00017 0.00017 0.48296 D96 1.57596 0.00001 0.00000 -0.00004 -0.00004 1.57593 D97 2.59510 -0.00001 0.00000 -0.00011 -0.00011 2.59499 D98 -2.59491 0.00000 0.00000 -0.00032 -0.00032 -2.59524 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002816 0.001800 NO RMS Displacement 0.000692 0.001200 YES Predicted change in Energy=-1.502194D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912994 0.172622 0.045257 2 6 0 -1.855911 0.832599 0.818746 3 6 0 -1.854031 -1.896442 0.818732 4 6 0 -0.912518 -1.235134 0.045012 5 1 0 -0.347725 0.713484 -0.711258 6 1 0 -0.346868 -1.775296 -0.711744 7 6 0 -3.770606 0.163394 -0.295278 8 1 0 -3.491514 0.813383 -1.107813 9 6 0 -3.771308 -1.225819 -0.296182 10 1 0 -3.490570 -1.875812 -1.108046 11 1 0 -1.956265 -2.976561 0.724117 12 1 0 -1.958345 1.912806 0.725226 13 6 0 -2.301373 -1.311441 2.142752 14 1 0 -3.284371 -1.716048 2.407844 15 1 0 -1.612261 -1.674359 2.917996 16 6 0 -2.301520 0.246734 2.143123 17 1 0 -3.284243 0.650980 2.409632 18 1 0 -1.611397 0.609445 2.917527 19 8 0 -4.854188 0.616442 0.453873 20 8 0 -4.854257 -1.679471 0.452905 21 6 0 -5.463090 -0.531677 1.036958 22 1 0 -5.296570 -0.532249 2.122915 23 1 0 -6.539664 -0.531634 0.821037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386703 0.000000 3 C 2.401008 2.729042 0.000000 4 C 1.407756 2.400869 1.386513 0.000000 5 H 1.088290 2.151679 3.379577 2.165189 0.000000 6 H 2.165164 3.379457 2.151412 1.088308 2.488780 7 C 2.877845 2.314074 3.026087 3.200053 3.491669 8 H 2.896361 2.527289 3.706221 3.489505 3.170275 9 C 3.200340 3.024714 2.317051 2.879094 3.956527 10 H 3.488566 3.704069 2.528075 2.895922 4.091378 11 H 3.386240 3.811657 1.089064 2.140832 4.273656 12 H 2.140877 1.089076 3.811823 3.386144 2.468999 13 C 2.920535 2.558972 1.515048 2.516993 4.007796 14 H 3.843477 3.325858 2.145621 3.382298 4.924967 15 H 3.486107 3.278880 2.124778 2.989414 4.524635 16 C 2.516851 1.515184 2.558801 2.920159 3.490367 17 H 3.382590 2.145702 3.326534 3.843687 4.285673 18 H 2.988062 2.124728 3.277695 3.484573 3.843927 19 O 3.987098 3.028121 3.930477 4.374044 4.655658 20 O 4.373783 3.928666 3.030226 3.987621 5.233578 21 C 4.709870 3.862720 3.864650 4.710256 5.547399 22 H 4.901963 3.924513 3.925939 4.902208 5.837418 23 H 5.723393 4.878389 4.880355 5.723801 6.499104 6 7 8 9 10 6 H 0.000000 7 C 3.956506 0.000000 8 H 4.092300 1.077308 0.000000 9 C 3.493051 1.389213 2.212549 0.000000 10 H 3.170177 2.213001 2.689195 1.077232 0.000000 11 H 2.468784 3.767003 4.480695 2.720384 2.631076 12 H 4.273621 2.717749 2.630469 3.765777 4.479088 13 C 3.490472 3.205897 4.061710 2.848937 3.507192 14 H 4.285354 3.328001 4.335985 2.790911 3.525553 15 H 3.845311 4.284964 5.091914 3.897898 4.447206 16 C 4.007435 2.847974 3.507957 3.206072 4.060683 17 H 4.925238 2.791205 3.527287 3.328819 4.336048 18 H 4.523012 3.896570 4.447448 4.285013 5.090485 19 O 5.234023 1.393064 2.081953 2.264759 3.241971 20 O 4.656409 2.265001 3.241486 1.392735 2.082009 21 C 5.547997 2.263289 3.208791 2.263011 3.209139 22 H 5.837809 2.942812 3.937837 2.942702 3.937755 23 H 6.499756 3.065437 3.849773 3.064941 3.850344 11 12 13 14 15 11 H 0.000000 12 H 4.889368 0.000000 13 C 2.214554 3.538760 0.000000 14 H 2.487507 4.214040 1.095566 0.000000 15 H 2.574330 4.218503 1.098903 1.748698 0.000000 16 C 3.538701 2.214498 1.558175 2.211015 2.183140 17 H 4.214682 2.487455 2.210963 2.367029 2.908807 18 H 4.217751 2.573967 2.183151 2.909732 2.283805 19 O 4.623922 3.184352 3.617446 3.423863 4.672233 20 O 3.186590 4.622221 3.083545 2.507522 4.072744 21 C 4.286391 4.284380 3.439080 2.833528 4.435416 22 H 4.369089 4.367560 3.094954 2.351917 3.938363 23 H 5.195633 5.193549 4.507565 3.810213 5.475615 16 17 18 19 20 16 C 0.000000 17 H 1.095530 0.000000 18 H 1.098877 1.748741 0.000000 19 O 3.083239 2.508169 4.072509 0.000000 20 O 3.617122 3.424139 4.672220 2.295914 0.000000 21 C 3.438757 2.833776 4.435565 1.424405 1.424509 22 H 3.094761 2.351956 3.938956 2.073861 2.073812 23 H 4.507287 3.810509 5.475870 2.072129 2.072111 21 22 23 21 C 0.000000 22 H 1.098651 0.000000 23 H 1.098013 1.800047 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 2.109173 0.705283 -0.726211 2 6 0 1.192834 1.364461 0.079242 3 6 0 1.195285 -1.364579 0.077107 4 6 0 2.109935 -0.702471 -0.727534 5 1 0 2.648403 1.246842 -1.501014 6 1 0 2.649764 -1.241936 -1.503406 7 6 0 -0.758325 0.695638 -0.969851 8 1 0 -0.507026 1.346299 -1.790875 9 6 0 -0.758766 -0.693574 -0.971778 10 1 0 -0.505528 -1.342895 -1.793168 11 1 0 1.090133 -2.444651 -0.014808 12 1 0 1.087067 2.444714 -0.009944 13 6 0 0.792884 -0.780671 1.415948 14 1 0 -0.180495 -1.185707 1.713849 15 1 0 1.507913 -1.144005 2.167153 16 6 0 0.792423 0.777503 1.417499 17 1 0 -0.180803 1.181320 1.717417 18 1 0 1.508282 1.139799 2.168378 19 8 0 -1.816028 1.147873 -0.184118 20 8 0 -1.815649 -1.148039 -0.186813 21 6 0 -2.404608 -0.000825 0.418374 22 1 0 -2.201432 -0.002168 1.498074 23 1 0 -3.487872 -0.000874 0.239010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100819 1.0126677 0.9486070 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 650.5224683189 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: "H:\Y3T1\Computational - Transition State\Exercise 2\exo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000959 -0.000001 -0.000224 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) = -500.488668852 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000037929 0.000001072 0.000009301 2 6 0.000041122 -0.000013892 0.000012657 3 6 -0.000057609 -0.000012811 -0.000012103 4 6 0.000043599 0.000011788 -0.000011342 5 1 -0.000002087 0.000000862 -0.000002451 6 1 0.000001368 0.000001872 0.000001380 7 6 -0.000068486 0.000007447 -0.000020297 8 1 0.000016304 -0.000000306 0.000013394 9 6 0.000076673 -0.000018157 0.000027814 10 1 -0.000018343 -0.000000173 -0.000017064 11 1 0.000016294 -0.000002938 0.000007689 12 1 -0.000011314 -0.000002222 -0.000008646 13 6 0.000003148 0.000003032 0.000023924 14 1 0.000001890 -0.000000928 -0.000016409 15 1 -0.000003510 0.000001790 -0.000000220 16 6 0.000000565 0.000004534 -0.000008664 17 1 -0.000012220 0.000003009 -0.000005420 18 1 -0.000000745 0.000000169 0.000002283 19 8 0.000011247 -0.000009287 0.000008733 20 8 -0.000019011 0.000014601 -0.000002723 21 6 0.000010653 0.000005049 -0.000006320 22 1 0.000008423 0.000000091 0.000004921 23 1 -0.000000031 0.000005397 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076673 RMS 0.000019218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028890 RMS 0.000005321 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 --- -0.03901 0.00078 0.00120 0.00218 0.00465 Eigenvalues --- 0.00517 0.01369 0.01409 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 0.23040 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 --- 0.40717 0.40982 0.43197 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56537 0.56467 0.17139 -0.17131 -0.14966 D63 R13 D54 D56 D33 1 0.14966 -0.13128 0.11572 -0.11536 0.10623 RFO step: Lambda0=1.850174496D-09 Lambda=-2.93626082D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060527 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62049 -0.00002 0.00000 -0.00018 -0.00018 2.62031 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R4 4.37297 0.00000 0.00000 0.00312 0.00312 4.37609 R5 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R6 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R7 2.62013 0.00003 0.00000 0.00017 0.00017 2.62030 R8 4.37859 -0.00001 0.00000 -0.00292 -0.00292 4.37567 R9 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R10 2.86303 0.00001 0.00000 0.00014 0.00014 2.86317 R11 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R12 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R13 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R14 2.63251 -0.00001 0.00000 -0.00032 -0.00032 2.63219 R15 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R16 2.63189 0.00001 0.00000 0.00031 0.00031 2.63220 R17 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R18 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R19 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R20 4.44448 0.00000 0.00000 -0.00325 -0.00325 4.44123 R21 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R22 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R23 4.44455 -0.00001 0.00000 -0.00381 -0.00381 4.44074 R24 2.69173 -0.00001 0.00000 0.00006 0.00006 2.69180 R25 2.69193 0.00000 0.00000 -0.00016 -0.00016 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 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A2 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A3 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A4 1.72790 0.00000 0.00000 -0.00057 -0.00057 1.72733 A5 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A6 2.09844 0.00001 0.00000 0.00037 0.00037 2.09881 A7 1.73926 -0.00001 0.00000 0.00006 0.00006 1.73932 A8 1.63647 0.00000 0.00000 -0.00082 -0.00082 1.63566 A9 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A10 1.72676 0.00000 0.00000 0.00063 0.00063 1.72739 A11 2.08094 0.00000 0.00000 -0.00011 -0.00011 2.08083 A12 2.09903 0.00000 0.00000 -0.00029 -0.00030 2.09873 A13 1.73916 0.00001 0.00000 0.00004 0.00004 1.73920 A14 1.63527 0.00000 0.00000 0.00059 0.00059 1.63586 A15 2.01658 0.00000 0.00000 -0.00015 -0.00015 2.01642 A16 2.06761 -0.00001 0.00000 -0.00021 -0.00021 2.06740 A17 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A18 2.09929 0.00001 0.00000 0.00010 0.00010 2.09939 A19 1.54505 0.00000 0.00000 -0.00090 -0.00090 1.54415 A20 1.86494 -0.00001 0.00000 -0.00067 -0.00067 1.86427 A21 1.86571 0.00000 0.00000 -0.00014 -0.00014 1.86557 A22 2.21803 0.00000 0.00000 0.00051 0.00051 2.21855 A23 1.99423 0.00000 0.00000 0.00029 0.00029 1.99453 A24 1.90199 0.00001 0.00000 0.00028 0.00027 1.90227 A25 1.86366 0.00001 0.00000 0.00065 0.00065 1.86432 A26 1.54315 0.00001 0.00000 0.00104 0.00104 1.54419 A27 1.86537 0.00001 0.00000 0.00014 0.00014 1.86551 A28 2.21899 0.00000 0.00000 -0.00048 -0.00048 2.21851 A29 1.90262 -0.00001 0.00000 -0.00034 -0.00034 1.90229 A30 1.99485 0.00000 0.00000 -0.00033 -0.00033 1.99452 A31 1.91111 0.00000 0.00000 -0.00008 -0.00008 1.91103 A32 1.87952 0.00000 0.00000 -0.00009 -0.00009 1.87943 A33 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A34 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A35 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A36 1.90725 0.00000 0.00000 0.00002 0.00002 1.90728 A37 2.15609 0.00000 0.00000 -0.00053 -0.00053 2.15557 A38 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A39 1.91110 0.00000 0.00000 -0.00014 -0.00014 1.91096 A40 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A41 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A42 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A43 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A44 2.15580 0.00000 0.00000 0.00002 0.00002 2.15582 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 1.91778 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 1.05462 0.00000 0.00000 0.00095 0.00095 1.05557 A54 1.82315 0.00000 0.00000 0.00088 0.00088 1.82403 A55 1.82339 0.00000 0.00000 0.00047 0.00047 1.82386 D1 -1.13894 -0.00001 0.00000 0.00020 0.00020 -1.13874 D2 -2.99676 0.00000 0.00000 0.00046 0.00046 -2.99630 D3 0.60190 0.00000 0.00000 -0.00102 -0.00102 0.60087 D4 1.75943 0.00000 0.00000 0.00064 0.00064 1.76007 D5 -0.09839 0.00001 0.00000 0.00090 0.00090 -0.09749 D6 -2.78292 0.00000 0.00000 -0.00058 -0.00058 -2.78350 D7 -0.00079 0.00001 0.00000 0.00077 0.00077 -0.00002 D8 2.89963 0.00000 0.00000 0.00041 0.00041 2.90004 D9 -2.90044 0.00000 0.00000 0.00034 0.00034 -2.90010 D10 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D11 -1.25603 0.00000 0.00000 -0.00025 -0.00025 -1.25628 D12 0.98664 0.00000 0.00000 -0.00017 -0.00017 0.98647 D13 3.02098 0.00000 0.00000 -0.00025 -0.00025 3.02073 D14 0.87129 0.00000 0.00000 -0.00031 -0.00031 0.87098 D15 3.11396 0.00000 0.00000 -0.00023 -0.00023 3.11373 D16 -1.13489 0.00000 0.00000 -0.00031 -0.00031 -1.13520 D17 2.90799 0.00000 0.00000 -0.00035 -0.00035 2.90764 D18 -1.13253 -0.00001 0.00000 -0.00027 -0.00027 -1.13280 D19 0.90181 0.00000 0.00000 -0.00035 -0.00035 0.90146 D20 -0.57047 0.00000 0.00000 0.00148 0.00148 -0.56899 D21 -2.75133 0.00000 0.00000 0.00154 0.00154 -2.74979 D22 1.53465 0.00000 0.00000 0.00157 0.00157 1.53622 D23 1.22194 0.00000 0.00000 0.00038 0.00038 1.22233 D24 -0.95892 0.00000 0.00000 0.00045 0.00045 -0.95847 D25 -2.95612 0.00000 0.00000 0.00048 0.00048 -2.95564 D26 3.01211 -0.00001 0.00000 0.00006 0.00006 3.01218 D27 0.83125 -0.00001 0.00000 0.00013 0.00013 0.83138 D28 -1.16595 0.00000 0.00000 0.00016 0.00016 -1.16580 D29 1.13872 -0.00001 0.00000 0.00016 0.00016 1.13888 D30 -1.76044 0.00000 0.00000 0.00053 0.00053 -1.75991 D31 2.99578 0.00000 0.00000 0.00057 0.00057 2.99635 D32 0.09661 0.00001 0.00000 0.00094 0.00094 0.09755 D33 -0.60013 0.00000 0.00000 -0.00085 -0.00085 -0.60098 D34 2.78389 0.00000 0.00000 -0.00048 -0.00048 2.78341 D35 -0.98641 0.00000 0.00000 -0.00012 -0.00013 -0.98654 D36 1.25632 0.00000 0.00000 -0.00013 -0.00013 1.25619 D37 -3.02069 0.00001 0.00000 -0.00013 -0.00013 -3.02082 D38 -3.11360 0.00000 0.00000 -0.00021 -0.00021 -3.11381 D39 -0.87086 0.00000 0.00000 -0.00021 -0.00021 -0.87107 D40 1.13531 0.00001 0.00000 -0.00021 -0.00021 1.13510 D41 1.13289 -0.00001 0.00000 -0.00019 -0.00019 1.13270 D42 -2.90756 0.00000 0.00000 -0.00019 -0.00019 -2.90775 D43 -0.90139 0.00000 0.00000 -0.00019 -0.00019 -0.90158 D44 2.74899 0.00000 0.00000 0.00128 0.00128 2.75027 D45 -1.53704 0.00000 0.00000 0.00131 0.00131 -1.53573 D46 0.56812 0.00000 0.00000 0.00131 0.00131 0.56943 D47 0.95854 0.00000 0.00000 0.00024 0.00024 0.95878 D48 2.95569 0.00000 0.00000 0.00027 0.00027 2.95596 D49 -1.22233 0.00000 0.00000 0.00027 0.00027 -1.22207 D50 -0.83096 -0.00001 0.00000 -0.00008 -0.00008 -0.83103 D51 1.16620 -0.00001 0.00000 -0.00004 -0.00004 1.16615 D52 -3.01183 -0.00001 0.00000 -0.00005 -0.00005 -3.01188 D53 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D54 -1.76421 -0.00001 0.00000 -0.00164 -0.00164 -1.76585 D55 2.00931 0.00001 0.00000 0.00041 0.00041 2.00972 D56 1.76727 -0.00001 0.00000 -0.00145 -0.00145 1.76581 D57 0.00311 -0.00002 0.00000 -0.00316 -0.00316 -0.00005 D58 -2.50656 0.00000 0.00000 -0.00111 -0.00111 -2.50767 D59 -2.01016 0.00001 0.00000 0.00045 0.00045 -2.00971 D60 2.50887 -0.00001 0.00000 -0.00126 -0.00126 2.50761 D61 -0.00080 0.00001 0.00000 0.00079 0.00079 -0.00001 D62 -1.91075 0.00000 0.00000 0.00077 0.00077 -1.90999 D63 2.69403 0.00000 0.00000 0.00177 0.00177 2.69580 D64 0.09886 -0.00001 0.00000 0.00005 0.00005 0.09891 D65 1.91068 0.00000 0.00000 -0.00064 -0.00064 1.91003 D66 -0.09758 -0.00001 0.00000 -0.00132 -0.00132 -0.09890 D67 -2.69624 0.00001 0.00000 0.00051 0.00051 -2.69573 D68 -1.77157 0.00000 0.00000 0.00046 0.00046 -1.77110 D69 2.49184 0.00000 0.00000 0.00055 0.00055 2.49240 D70 0.42002 0.00000 0.00000 0.00047 0.00047 0.42049 D71 0.00125 0.00000 0.00000 -0.00153 -0.00153 -0.00028 D72 2.16136 0.00000 0.00000 -0.00170 -0.00170 2.15966 D73 -2.08778 0.00000 0.00000 -0.00173 -0.00173 -2.08951 D74 -2.15886 0.00000 0.00000 -0.00146 -0.00146 -2.16032 D75 0.00125 0.00000 0.00000 -0.00163 -0.00163 -0.00038 D76 2.03530 0.00000 0.00000 -0.00167 -0.00167 2.03363 D77 2.09045 0.00000 0.00000 -0.00160 -0.00160 2.08886 D78 -2.03262 0.00000 0.00000 -0.00177 -0.00177 -2.03439 D79 0.00143 0.00000 0.00000 -0.00180 -0.00180 -0.00038 D80 -0.45460 0.00000 0.00000 0.00015 0.00015 -0.45446 D81 1.26719 0.00000 0.00000 0.00040 0.00040 1.26759 D82 1.76970 0.00000 0.00000 0.00182 0.00182 1.77152 D83 -0.42194 0.00000 0.00000 0.00194 0.00194 -0.42000 D84 -2.49388 0.00000 0.00000 0.00195 0.00195 -2.49192 D85 0.45546 0.00000 0.00000 -0.00121 -0.00121 0.45425 D86 -1.26593 0.00000 0.00000 -0.00214 -0.00214 -1.26807 D87 -0.15751 0.00000 0.00000 -0.00085 -0.00085 -0.15836 D88 1.92804 0.00000 0.00000 -0.00080 -0.00080 1.92724 D89 -2.24001 0.00000 0.00000 -0.00088 -0.00088 -2.24088 D90 0.15702 0.00000 0.00000 0.00134 0.00134 0.15835 D91 -1.92866 0.00000 0.00000 0.00141 0.00141 -1.92724 D92 2.23961 0.00000 0.00000 0.00126 0.00126 2.24087 D93 -1.57586 0.00000 0.00000 -0.00061 -0.00061 -1.57647 D94 -0.48290 0.00000 0.00000 0.00059 0.00059 -0.48230 D95 0.48296 0.00000 0.00000 -0.00066 -0.00066 0.48231 D96 1.57593 0.00001 0.00000 0.00055 0.00055 1.57648 D97 2.59499 0.00000 0.00000 -0.00048 -0.00048 2.59451 D98 -2.59524 0.00001 0.00000 0.00073 0.00073 -2.59450 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003163 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-1.458865D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912732 0.172536 0.045487 2 6 0 -1.855063 0.832904 0.819182 3 6 0 -1.854986 -1.896152 0.818248 4 6 0 -0.912699 -1.235218 0.044994 5 1 0 -0.347147 0.713328 -0.710855 6 1 0 -0.347114 -1.775451 -0.711748 7 6 0 -3.771035 0.163138 -0.295738 8 1 0 -3.491179 0.813443 -1.107709 9 6 0 -3.770880 -1.226083 -0.296173 10 1 0 -3.490914 -1.875784 -1.108588 11 1 0 -1.957229 -2.976294 0.723842 12 1 0 -1.957354 1.913103 0.725473 13 6 0 -2.301670 -1.311167 2.142583 14 1 0 -3.284499 -1.715853 2.408107 15 1 0 -1.612076 -1.674101 2.917369 16 6 0 -2.301927 0.247010 2.143051 17 1 0 -3.284982 0.651230 2.408440 18 1 0 -1.612750 0.609718 2.918310 19 8 0 -4.854421 0.616078 0.453449 20 8 0 -4.854153 -1.679760 0.452735 21 6 0 -5.462554 -0.532100 1.037299 22 1 0 -5.294896 -0.532422 2.123100 23 1 0 -6.539330 -0.532158 0.822475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386606 0.000000 3 C 2.400931 2.729056 0.000000 4 C 1.407755 2.400948 1.386601 0.000000 5 H 1.088299 2.151539 3.379514 2.165176 0.000000 6 H 2.165175 3.379523 2.151542 1.088299 2.488779 7 C 2.878613 2.315725 3.025373 3.200248 3.492568 8 H 2.896379 2.527878 3.705178 3.489169 3.170560 9 C 3.200293 3.025525 2.315507 2.878485 3.956667 10 H 3.489201 3.705307 2.527720 2.896251 4.092060 11 H 3.386188 3.811761 1.089070 2.140846 4.273643 12 H 2.140839 1.089071 3.811760 3.386191 2.468859 13 C 2.920331 2.558885 1.515123 2.516921 4.007598 14 H 3.843601 3.326279 2.145616 3.382418 4.925127 15 H 3.485234 3.278186 2.124764 2.988693 4.523700 16 C 2.516979 1.515120 2.558907 2.920411 3.490472 17 H 3.382346 2.145557 3.326072 3.843474 4.285409 18 H 2.989025 2.124822 3.278464 3.485658 3.844909 19 O 3.987489 3.029344 3.929502 4.373935 4.656241 20 O 4.373974 3.929670 3.029096 3.987346 5.233919 21 C 4.709680 3.863264 3.863052 4.709589 5.547479 22 H 4.900694 3.923872 3.923695 4.900623 5.836387 23 H 5.723540 4.879116 4.878891 5.723439 6.499651 6 7 8 9 10 6 H 0.000000 7 C 3.956567 0.000000 8 H 4.091980 1.077271 0.000000 9 C 3.492374 1.389221 2.212801 0.000000 10 H 3.170335 2.212780 2.689227 1.077270 0.000000 11 H 2.468889 3.766360 4.479921 2.719007 2.630801 12 H 4.273630 2.719318 2.631051 3.766580 4.480095 13 C 3.490423 3.205935 4.061195 2.848394 3.507593 14 H 4.285473 3.328378 4.336014 2.790981 3.526376 15 H 3.844592 4.284928 5.091184 3.897179 4.447363 16 C 4.007683 2.848333 3.507507 3.205875 4.061170 17 H 4.924979 2.790531 3.525924 3.327963 4.335631 18 H 4.524179 3.897145 4.447340 4.284927 5.091280 19 O 5.233824 1.392897 2.081970 2.264852 3.241680 20 O 4.656026 2.264869 3.241720 1.392899 2.081964 21 C 5.547325 2.263091 3.209029 2.263078 3.209000 22 H 5.836269 2.942233 3.937369 2.942223 3.937358 23 H 6.499474 3.065501 3.850647 3.065490 3.850608 11 12 13 14 15 11 H 0.000000 12 H 4.889398 0.000000 13 C 2.214523 3.538739 0.000000 14 H 2.487390 4.214486 1.095549 0.000000 15 H 2.574178 4.218016 1.098888 1.748740 0.000000 16 C 3.538737 2.214525 1.558178 2.211003 2.183147 17 H 4.214229 2.487428 2.211014 2.367082 2.909431 18 H 4.218274 2.574121 2.183155 2.909181 2.283820 19 O 4.622983 3.185792 3.617179 3.423922 4.672111 20 O 3.185383 4.623256 3.083280 2.507707 4.072532 21 C 4.284816 4.285170 3.437992 2.832721 4.434525 22 H 4.366974 4.367281 3.092932 2.350199 3.936682 23 H 5.194149 5.194538 4.506363 3.809106 5.474528 16 17 18 19 20 16 C 0.000000 17 H 1.095546 0.000000 18 H 1.098886 1.748728 0.000000 19 O 3.083210 2.507263 4.072347 0.000000 20 O 3.617107 3.423535 4.671987 2.295839 0.000000 21 C 3.437915 2.832335 4.434292 1.424437 1.424427 22 H 3.092859 2.349938 3.936375 2.073838 2.073827 23 H 4.506285 3.808737 5.474267 2.072088 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 2.109706 0.703724 -0.726718 2 6 0 1.194151 1.364537 0.078119 3 6 0 1.193906 -1.364519 0.078361 4 6 0 2.109573 -0.704031 -0.726604 5 1 0 2.649445 1.244123 -1.501988 6 1 0 2.649184 -1.244656 -1.501807 7 6 0 -0.758503 0.694524 -0.971076 8 1 0 -0.506199 1.344448 -1.792328 9 6 0 -0.758510 -0.694697 -0.970916 10 1 0 -0.506249 -1.344779 -1.792054 11 1 0 1.088415 -2.444689 -0.012065 12 1 0 1.088863 2.444708 -0.012543 13 6 0 0.792329 -0.778914 1.416793 14 1 0 -0.181001 -1.183367 1.715579 15 1 0 1.507693 -1.141599 2.167970 16 6 0 0.792252 0.779264 1.416596 17 1 0 -0.181221 1.183715 1.714906 18 1 0 1.507293 1.142220 2.167948 19 8 0 -1.815884 1.147916 -0.185873 20 8 0 -1.815883 -1.147922 -0.185604 21 6 0 -2.404045 0.000061 0.418705 22 1 0 -2.199762 0.000184 1.498215 23 1 0 -3.487471 0.000041 0.240421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100581 1.0127519 0.9486929 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 650.5348268014 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: "H:\Y3T1\Computational - Transition State\Exercise 2\exo_TS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000604 0.000029 0.000139 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=0.46D-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 -0.000004089 0.000001876 0.000005264 2 6 0.000003244 -0.000004015 -0.000001602 3 6 -0.000004947 -0.000000557 0.000001045 4 6 0.000004271 0.000000554 -0.000001966 5 1 -0.000000763 -0.000000057 -0.000000683 6 1 -0.000000543 0.000000332 -0.000000222 7 6 -0.000002619 0.000001387 -0.000002359 8 1 0.000001473 -0.000000742 0.000000948 9 6 0.000009063 -0.000003012 0.000000853 10 1 0.000000550 -0.000000758 -0.000000791 11 1 0.000001515 -0.000000174 -0.000001254 12 1 -0.000001488 -0.000000347 -0.000001616 13 6 0.000000501 0.000000013 0.000004111 14 1 0.000000933 -0.000000964 -0.000002378 15 1 -0.000001530 -0.000000269 0.000001332 16 6 -0.000000391 0.000001236 -0.000001510 17 1 -0.000000147 0.000000804 0.000002748 18 1 0.000001444 0.000000504 -0.000000349 19 8 -0.000000872 0.000004273 0.000001961 20 8 -0.000002038 -0.000002745 -0.000002481 21 6 -0.000003476 0.000001488 0.000000559 22 1 -0.000000413 0.000000562 -0.000001419 23 1 0.000000321 0.000000611 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009063 RMS 0.000002249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004891 RMS 0.000000926 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 0.00473 Eigenvalues --- 0.00513 0.01369 0.01410 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 0.12717 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: R4 R8 D58 D60 D63 1 0.56552 0.56469 -0.17125 0.17090 0.14957 D67 R13 D56 D54 D3 1 -0.14922 -0.13086 -0.11629 0.11572 -0.10669 RFO step: Lambda0=6.447275352D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010563 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 2.62031 0.00000 0.00000 -0.00001 -0.00001 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 4.37609 0.00000 0.00000 -0.00019 -0.00019 4.37589 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R8 4.37567 0.00000 0.00000 0.00021 0.00021 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63219 0.00000 0.00000 0.00001 0.00001 2.63221 R15 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R16 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R17 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44123 0.00000 0.00000 -0.00015 -0.00015 4.44109 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44074 0.00000 0.00000 0.00051 0.00051 4.44125 R24 2.69180 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 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A5 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A6 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A7 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A8 1.63566 0.00000 0.00000 0.00013 0.00013 1.63578 A9 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A10 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A11 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A12 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A13 1.73920 0.00000 0.00000 0.00004 0.00004 1.73924 A14 1.63586 0.00000 0.00000 -0.00009 -0.00009 1.63577 A15 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A16 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A18 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A19 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A20 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A21 1.86557 0.00000 0.00000 -0.00001 -0.00001 1.86556 A22 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A23 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A25 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A26 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A27 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A28 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A29 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A30 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A32 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A33 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A34 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A35 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A36 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A37 2.15557 0.00000 0.00000 0.00016 0.00016 2.15572 A38 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A39 1.91096 0.00000 0.00000 0.00005 0.00005 1.91100 A40 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A41 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A42 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A43 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A44 2.15582 0.00000 0.00000 -0.00017 -0.00017 2.15565 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 1.05557 0.00000 0.00000 -0.00004 -0.00004 1.05553 A54 1.82403 0.00000 0.00000 -0.00007 -0.00007 1.82395 A55 1.82386 0.00000 0.00000 0.00010 0.00010 1.82397 D1 -1.13874 0.00000 0.00000 -0.00008 -0.00008 -1.13882 D2 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99631 D3 0.60087 0.00000 0.00000 0.00007 0.00007 0.60094 D4 1.76007 0.00000 0.00000 -0.00013 -0.00013 1.75994 D5 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09754 D6 -2.78350 0.00000 0.00000 0.00002 0.00002 -2.78348 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D9 -2.90010 0.00000 0.00000 0.00007 0.00007 -2.90003 D10 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25622 D12 0.98647 0.00000 0.00000 0.00004 0.00004 0.98651 D13 3.02073 0.00000 0.00000 0.00006 0.00006 3.02079 D14 0.87098 0.00000 0.00000 0.00005 0.00005 0.87103 D15 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D16 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13514 D17 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D18 -1.13280 0.00000 0.00000 0.00005 0.00005 -1.13274 D19 0.90146 0.00000 0.00000 0.00007 0.00007 0.90154 D20 -0.56899 0.00000 0.00000 -0.00025 -0.00025 -0.56924 D21 -2.74979 0.00000 0.00000 -0.00029 -0.00029 -2.75007 D22 1.53622 0.00000 0.00000 -0.00029 -0.00029 1.53593 D23 1.22233 0.00000 0.00000 -0.00016 -0.00016 1.22217 D24 -0.95847 0.00000 0.00000 -0.00020 -0.00020 -0.95867 D25 -2.95564 0.00000 0.00000 -0.00020 -0.00020 -2.95584 D26 3.01218 0.00000 0.00000 -0.00019 -0.00019 3.01199 D27 0.83138 0.00000 0.00000 -0.00022 -0.00022 0.83116 D28 -1.16580 0.00000 0.00000 -0.00023 -0.00023 -1.16602 D29 1.13888 0.00000 0.00000 -0.00006 -0.00006 1.13883 D30 -1.75991 0.00000 0.00000 -0.00003 -0.00003 -1.75994 D31 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D32 0.09755 0.00000 0.00000 -0.00002 -0.00002 0.09753 D33 -0.60098 0.00000 0.00000 0.00006 0.00006 -0.60092 D34 2.78341 0.00000 0.00000 0.00009 0.00009 2.78350 D35 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D36 1.25619 0.00000 0.00000 0.00002 0.00002 1.25622 D37 -3.02082 0.00000 0.00000 0.00002 0.00002 -3.02080 D38 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D39 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87102 D40 1.13510 0.00000 0.00000 0.00004 0.00004 1.13515 D41 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D42 -2.90775 0.00000 0.00000 0.00005 0.00005 -2.90771 D43 -0.90158 0.00000 0.00000 0.00004 0.00004 -0.90154 D44 2.75027 0.00000 0.00000 -0.00027 -0.00027 2.75000 D45 -1.53573 0.00000 0.00000 -0.00028 -0.00028 -1.53601 D46 0.56943 0.00000 0.00000 -0.00025 -0.00025 0.56918 D47 0.95878 0.00000 0.00000 -0.00017 -0.00017 0.95861 D48 2.95596 0.00000 0.00000 -0.00018 -0.00018 2.95578 D49 -1.22207 0.00000 0.00000 -0.00015 -0.00015 -1.22221 D50 -0.83103 0.00000 0.00000 -0.00017 -0.00017 -0.83121 D51 1.16615 0.00000 0.00000 -0.00018 -0.00018 1.16597 D52 -3.01188 0.00000 0.00000 -0.00015 -0.00015 -3.01203 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D55 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D56 1.76581 0.00000 0.00000 -0.00001 -0.00001 1.76580 D57 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D58 -2.50767 0.00000 0.00000 0.00004 0.00004 -2.50763 D59 -2.00971 0.00000 0.00000 -0.00002 -0.00002 -2.00973 D60 2.50761 0.00000 0.00000 0.00005 0.00005 2.50766 D61 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D62 -1.90999 0.00000 0.00000 -0.00004 -0.00004 -1.91003 D63 2.69580 0.00000 0.00000 -0.00003 -0.00003 2.69576 D64 0.09891 0.00000 0.00000 -0.00002 -0.00002 0.09889 D65 1.91003 0.00000 0.00000 -0.00002 -0.00002 1.91001 D66 -0.09890 0.00000 0.00000 -0.00002 -0.00002 -0.09892 D67 -2.69573 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D68 -1.77110 0.00000 0.00000 -0.00017 -0.00017 -1.77127 D69 2.49240 0.00000 0.00000 -0.00020 -0.00020 2.49219 D70 0.42049 0.00000 0.00000 -0.00021 -0.00021 0.42027 D71 -0.00028 0.00000 0.00000 0.00032 0.00032 0.00004 D72 2.15966 0.00000 0.00000 0.00038 0.00038 2.16004 D73 -2.08951 0.00000 0.00000 0.00038 0.00038 -2.08913 D74 -2.16032 0.00000 0.00000 0.00038 0.00038 -2.15994 D75 -0.00038 0.00000 0.00000 0.00044 0.00044 0.00006 D76 2.03363 0.00000 0.00000 0.00044 0.00044 2.03407 D77 2.08886 0.00000 0.00000 0.00038 0.00038 2.08923 D78 -2.03439 0.00000 0.00000 0.00044 0.00044 -2.03395 D79 -0.00038 0.00000 0.00000 0.00044 0.00044 0.00007 D80 -0.45446 0.00000 0.00000 0.00005 0.00005 -0.45440 D81 1.26759 0.00000 0.00000 0.00021 0.00021 1.26779 D82 1.77152 0.00000 0.00000 -0.00029 -0.00029 1.77123 D83 -0.42000 0.00000 0.00000 -0.00034 -0.00034 -0.42033 D84 -2.49192 0.00000 0.00000 -0.00033 -0.00033 -2.49225 D85 0.45425 0.00000 0.00000 0.00018 0.00018 0.45443 D86 -1.26807 0.00000 0.00000 0.00032 0.00032 -1.26774 D87 -0.15836 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 0.00001 0.00001 -2.24088 D90 0.15835 0.00000 0.00000 0.00001 0.00001 0.15837 D91 -1.92724 0.00000 0.00000 0.00002 0.00002 -1.92722 D92 2.24087 0.00000 0.00000 0.00002 0.00002 2.24089 D93 -1.57647 0.00000 0.00000 0.00003 0.00003 -1.57645 D94 -0.48230 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D95 0.48231 0.00000 0.00000 0.00002 0.00002 0.48233 D96 1.57648 0.00000 0.00000 -0.00001 -0.00001 1.57646 D97 2.59451 0.00000 0.00000 0.00002 0.00002 2.59453 D98 -2.59450 0.00000 0.00000 -0.00002 -0.00002 -2.59452 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-2.867075D-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) 2.3157 -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) 2.3155 -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(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,20) 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) 2.3502 -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) 2.3499 -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) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2855 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7792 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9687 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2216 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.253 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6559 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7163 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5329 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9722 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2228 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2485 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.649 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7277 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5325 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4535 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7791 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2863 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4733 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8151 -DE/DX = 0.0 ! ! A21 A(2,7,19) 106.889 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1134 -DE/DX = 0.0 ! ! A23 A(8,7,19) 114.2779 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9919 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8175 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4756 -DE/DX = 0.0 ! ! A27 A(3,9,20) 106.8861 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1113 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.993 -DE/DX = 0.0 ! ! A30 A(10,9,20) 114.2774 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4941 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6832 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7312 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6695 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6644 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2788 -DE/DX = 0.0 ! ! A37 A(13,14,22) 123.5048 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7299 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4899 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6879 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6655 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2795 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6688 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.5195 -DE/DX = 0.0 ! ! A45 A(7,19,21) 106.8825 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.8821 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3904 -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) 60.4796 -DE/DX = 0.0 ! ! A54 A(14,22,21) 104.5091 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.4997 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2451 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6755 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4274 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8448 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5857 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4828 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1601 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1633 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0021 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9796 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5205 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 173.0749 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9034 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4035 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.0421 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5955 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9044 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 51.65 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6006 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5511 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0192 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0342 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9162 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3459 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.585 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6345 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.7952 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2533 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8355 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6781 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5894 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4337 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4776 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5246 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9746 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -173.08 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4079 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9088 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.0367 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.8989 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.6019 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -51.6565 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5791 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.9907 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6259 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.934 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3642 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0192 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6146 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8155 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5678 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0012 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1756 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 115.1487 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1737 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.003 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -143.6787 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -115.148 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 143.6752 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0005 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -109.4343 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 154.4579 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 5.6672 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 109.4368 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -5.6665 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -154.4542 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -101.4768 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 142.8037 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 24.0921 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0161 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7393 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7204 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7772 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0218 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5185 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.6826 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.562 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0217 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -26.0385 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 72.6273 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 101.5007 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -24.0641 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -142.7767 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 26.0267 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -72.655 -DE/DX = 0.0 ! ! D87 D(7,19,21,20) -9.0733 -DE/DX = 0.0 ! ! D88 D(7,19,21,22) 110.4224 -DE/DX = 0.0 ! ! D89 D(7,19,21,23) -128.3932 -DE/DX = 0.0 ! ! D90 D(9,20,21,19) 9.0729 -DE/DX = 0.0 ! ! D91 D(9,20,21,22) -110.4229 -DE/DX = 0.0 ! ! D92 D(9,20,21,23) 128.3927 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) -90.3252 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) -27.6339 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) 27.6341 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) 90.3254 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.6545 -DE/DX = 0.0 ! ! D98 D(23,21,22,17) -148.6542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912732 0.172536 0.045487 2 6 0 -1.855063 0.832904 0.819182 3 6 0 -1.854986 -1.896152 0.818248 4 6 0 -0.912699 -1.235218 0.044994 5 1 0 -0.347147 0.713328 -0.710855 6 1 0 -0.347114 -1.775451 -0.711748 7 6 0 -3.771035 0.163138 -0.295738 8 1 0 -3.491179 0.813443 -1.107709 9 6 0 -3.770880 -1.226083 -0.296173 10 1 0 -3.490914 -1.875784 -1.108588 11 1 0 -1.957229 -2.976294 0.723842 12 1 0 -1.957354 1.913103 0.725473 13 6 0 -2.301670 -1.311167 2.142583 14 1 0 -3.284499 -1.715853 2.408107 15 1 0 -1.612076 -1.674101 2.917369 16 6 0 -2.301927 0.247010 2.143051 17 1 0 -3.284982 0.651230 2.408440 18 1 0 -1.612750 0.609718 2.918310 19 8 0 -4.854421 0.616078 0.453449 20 8 0 -4.854153 -1.679760 0.452735 21 6 0 -5.462554 -0.532100 1.037299 22 1 0 -5.294896 -0.532422 2.123100 23 1 0 -6.539330 -0.532158 0.822475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386606 0.000000 3 C 2.400931 2.729056 0.000000 4 C 1.407755 2.400948 1.386601 0.000000 5 H 1.088299 2.151539 3.379514 2.165176 0.000000 6 H 2.165175 3.379523 2.151542 1.088299 2.488779 7 C 2.878613 2.315725 3.025373 3.200248 3.492568 8 H 2.896379 2.527878 3.705178 3.489169 3.170560 9 C 3.200293 3.025525 2.315507 2.878485 3.956667 10 H 3.489201 3.705307 2.527720 2.896251 4.092060 11 H 3.386188 3.811761 1.089070 2.140846 4.273643 12 H 2.140839 1.089071 3.811760 3.386191 2.468859 13 C 2.920331 2.558885 1.515123 2.516921 4.007598 14 H 3.843601 3.326279 2.145616 3.382418 4.925127 15 H 3.485234 3.278186 2.124764 2.988693 4.523700 16 C 2.516979 1.515120 2.558907 2.920411 3.490472 17 H 3.382346 2.145557 3.326072 3.843474 4.285409 18 H 2.989025 2.124822 3.278464 3.485658 3.844909 19 O 3.987489 3.029344 3.929502 4.373935 4.656241 20 O 4.373974 3.929670 3.029096 3.987346 5.233919 21 C 4.709680 3.863264 3.863052 4.709589 5.547479 22 H 4.900694 3.923872 3.923695 4.900623 5.836387 23 H 5.723540 4.879116 4.878891 5.723439 6.499651 6 7 8 9 10 6 H 0.000000 7 C 3.956567 0.000000 8 H 4.091980 1.077271 0.000000 9 C 3.492374 1.389221 2.212801 0.000000 10 H 3.170335 2.212780 2.689227 1.077270 0.000000 11 H 2.468889 3.766360 4.479921 2.719007 2.630801 12 H 4.273630 2.719318 2.631051 3.766580 4.480095 13 C 3.490423 3.205935 4.061195 2.848394 3.507593 14 H 4.285473 3.328378 4.336014 2.790981 3.526376 15 H 3.844592 4.284928 5.091184 3.897179 4.447363 16 C 4.007683 2.848333 3.507507 3.205875 4.061170 17 H 4.924979 2.790531 3.525924 3.327963 4.335631 18 H 4.524179 3.897145 4.447340 4.284927 5.091280 19 O 5.233824 1.392897 2.081970 2.264852 3.241680 20 O 4.656026 2.264869 3.241720 1.392899 2.081964 21 C 5.547325 2.263091 3.209029 2.263078 3.209000 22 H 5.836269 2.942233 3.937369 2.942223 3.937358 23 H 6.499474 3.065501 3.850647 3.065490 3.850608 11 12 13 14 15 11 H 0.000000 12 H 4.889398 0.000000 13 C 2.214523 3.538739 0.000000 14 H 2.487390 4.214486 1.095549 0.000000 15 H 2.574178 4.218016 1.098888 1.748740 0.000000 16 C 3.538737 2.214525 1.558178 2.211003 2.183147 17 H 4.214229 2.487428 2.211014 2.367082 2.909431 18 H 4.218274 2.574121 2.183155 2.909181 2.283820 19 O 4.622983 3.185792 3.617179 3.423922 4.672111 20 O 3.185383 4.623256 3.083280 2.507707 4.072532 21 C 4.284816 4.285170 3.437992 2.832721 4.434525 22 H 4.366974 4.367281 3.092932 2.350199 3.936682 23 H 5.194149 5.194538 4.506363 3.809106 5.474528 16 17 18 19 20 16 C 0.000000 17 H 1.095546 0.000000 18 H 1.098886 1.748728 0.000000 19 O 3.083210 2.507263 4.072347 0.000000 20 O 3.617107 3.423535 4.671987 2.295839 0.000000 21 C 3.437915 2.832335 4.434292 1.424437 1.424427 22 H 3.092859 2.349938 3.936375 2.073838 2.073827 23 H 4.506285 3.808737 5.474267 2.072088 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 2.109706 0.703724 -0.726718 2 6 0 1.194151 1.364537 0.078119 3 6 0 1.193906 -1.364519 0.078361 4 6 0 2.109573 -0.704031 -0.726604 5 1 0 2.649445 1.244123 -1.501988 6 1 0 2.649184 -1.244656 -1.501807 7 6 0 -0.758503 0.694524 -0.971076 8 1 0 -0.506199 1.344448 -1.792328 9 6 0 -0.758510 -0.694697 -0.970916 10 1 0 -0.506249 -1.344779 -1.792054 11 1 0 1.088415 -2.444689 -0.012065 12 1 0 1.088863 2.444708 -0.012543 13 6 0 0.792329 -0.778914 1.416793 14 1 0 -0.181001 -1.183367 1.715579 15 1 0 1.507693 -1.141599 2.167970 16 6 0 0.792252 0.779264 1.416596 17 1 0 -0.181221 1.183715 1.714906 18 1 0 1.507293 1.142220 2.167948 19 8 0 -1.815884 1.147916 -0.185873 20 8 0 -1.815883 -1.147922 -0.185604 21 6 0 -2.404045 0.000061 0.418705 22 1 0 -2.199762 0.000184 1.498215 23 1 0 -3.487471 0.000041 0.240421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100581 1.0127519 0.9486929 ********************************************************************** 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 0.86450 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 1.18947 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 2.52224 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 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00009 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3PX 0.00000 0.00000 0.20361 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21181 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.23212 165 4XX -0.00051 -0.00156 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00456 0.00000 0.00000 0.00000 167 4ZZ -0.00047 -0.00299 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00005 -0.00022 -0.00005 172 2S -0.00001 0.00022 0.00251 0.01257 0.00249 173 2PX -0.00012 0.00238 -0.00016 0.01062 0.00213 174 2PY -0.00042 0.00832 0.00934 0.02342 0.01090 175 2PZ -0.00012 0.00236 0.00233 0.01134 -0.00004 176 3S 0.00106 -0.01601 0.00165 0.01000 0.00124 177 3PX 0.00013 -0.00145 0.00018 0.00431 0.00176 178 3PY -0.00015 0.00066 0.00390 0.00085 0.00528 179 3PZ 0.00011 -0.00118 0.00263 0.00439 0.00255 180 4XX 0.00001 -0.00028 0.00005 0.00007 0.00031 181 4YY -0.00008 0.00199 0.00137 -0.00048 0.00163 182 4ZZ 0.00001 -0.00022 0.00030 0.00008 0.00002 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00099 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 187 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00755 188 23 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 189 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 161 162 163 164 165 161 3S 0.75618 162 3PX 0.00000 0.26578 163 3PY 0.00000 0.00000 0.26979 164 3PZ 0.00000 0.00000 0.00000 0.30851 165 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 166 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 167 4ZZ -0.00451 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00325 0.02932 0.00287 -0.00010 173 2PX 0.00278 -0.00392 0.01402 0.00123 -0.00008 174 2PY 0.00788 0.00863 0.01971 0.01197 -0.00038 175 2PZ 0.00307 0.00160 0.01545 -0.00395 -0.00003 176 3S -0.06227 0.00174 0.02200 -0.00041 0.00031 177 3PX -0.00434 0.00062 0.00668 0.00232 -0.00032 178 3PY -0.00312 0.00456 -0.00009 0.00760 -0.00014 179 3PZ -0.00504 0.00430 0.00681 0.00838 -0.00005 180 4XX -0.00147 -0.00113 0.00041 0.00137 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 187 2S -0.00585 0.00419 -0.00312 -0.03003 -0.00022 188 23 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 189 2S -0.00220 -0.02178 -0.00266 0.00434 0.00072 166 167 168 169 170 166 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 0.04011 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 0.74796 5 2PZ 0.68314 6 3S 0.50002 7 3PX 0.32197 8 3PY 0.20202 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00154 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 0.61235 19 2PY 0.72536 20 2PZ 0.68244 21 3S 0.59618 22 3PX 0.32768 23 3PY 0.24310 24 3PZ 0.25796 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 0.61237 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59620 37 3PX 0.32767 38 3PY 0.24311 39 3PZ 0.25795 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 0.74795 50 2PZ 0.68316 51 3S 0.50002 52 3PX 0.32195 53 3PY 0.20204 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00155 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 0.59317 68 2PY 0.75708 69 2PZ 0.65431 70 3S 0.49498 71 3PX 0.25386 72 3PY 0.17399 73 3PZ 0.26763 74 4XX -0.00743 75 4YY 0.00526 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59316 85 2PY 0.75710 86 2PZ 0.65429 87 3S 0.49499 88 3PX 0.25385 89 3PY 0.17400 90 3PZ 0.26763 91 4XX -0.00742 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52971 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 0.33283 110 3PY 0.27009 111 3PZ 0.28728 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32148 120 15 H 1S 0.52953 121 2S 0.32409 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 0.33284 129 3PY 0.27010 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00968 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32146 139 18 H 1S 0.52953 140 2S 0.32410 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96358 145 2PZ 1.01233 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 4.906196 0.553435 -0.043944 0.509928 0.367130 -0.051750 2 C 0.553435 4.999246 -0.022711 -0.043943 -0.052126 0.006077 3 C -0.043944 -0.022711 4.999290 0.553401 0.006077 -0.052128 4 C 0.509928 -0.043943 0.553401 4.906266 -0.051752 0.367132 5 H 0.367130 -0.052126 0.006077 -0.051752 0.624219 -0.007408 6 H -0.051750 0.006077 -0.052128 0.367132 -0.007408 0.624218 7 C -0.016884 0.109649 -0.006325 -0.022839 0.000631 -0.000074 8 H -0.004214 -0.018621 0.001041 0.002107 0.000298 0.000020 9 C -0.022830 -0.006325 0.109667 -0.016904 -0.000074 0.000631 10 H 0.002106 0.001041 -0.018631 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361915 -0.042416 -0.000145 -0.007994 12 H -0.042415 0.361913 0.000137 0.007379 -0.007995 -0.000145 13 C -0.031229 -0.033027 0.374473 -0.023518 -0.000156 0.005698 14 H 0.001073 0.001390 -0.033811 0.003494 0.000017 -0.000199 15 H 0.001689 0.002383 -0.039439 -0.005866 -0.000001 -0.000050 16 C -0.023519 0.374478 -0.033020 -0.031232 0.005698 -0.000156 17 H 0.003492 -0.033822 0.001387 0.001074 -0.000199 0.000017 18 H -0.005860 -0.039429 0.002385 0.001687 -0.000050 -0.000001 19 O 0.000580 -0.010793 -0.000389 0.000474 -0.000014 0.000001 20 O 0.000474 -0.000388 -0.010800 0.000580 0.000001 -0.000014 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 -0.016884 -0.004214 -0.022830 0.002106 0.007379 -0.042415 2 C 0.109649 -0.018621 -0.006325 0.001041 0.000137 0.361913 3 C -0.006325 0.001041 0.109667 -0.018631 0.361915 0.000137 4 C -0.022839 0.002107 -0.016904 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 6 H -0.000074 0.000020 0.000631 0.000298 -0.007994 -0.000145 7 C 4.923717 0.381031 0.490221 -0.042178 0.001100 -0.008899 8 H 0.381031 0.540689 -0.042177 -0.000192 -0.000034 -0.000379 9 C 0.490221 -0.042177 4.923714 0.381034 -0.008905 0.001099 10 H -0.042178 -0.000192 0.381034 0.540699 -0.000381 -0.000034 11 H 0.001100 -0.000034 -0.008905 -0.000381 0.613631 -0.000004 12 H -0.008899 -0.000379 0.001099 -0.000034 -0.000004 0.613634 13 C -0.014423 0.000286 -0.004126 0.000462 -0.051199 0.005215 14 H 0.000554 -0.000050 -0.010500 0.000522 -0.000667 -0.000156 15 H 0.000341 0.000003 0.002065 -0.000059 -0.000655 -0.000112 16 C -0.004115 0.000460 -0.014419 0.000286 0.005215 -0.051200 17 H -0.010515 0.000523 0.000553 -0.000050 -0.000156 -0.000664 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000657 19 O 0.230651 -0.036732 -0.039179 0.002500 -0.000011 0.000523 20 O -0.039177 0.002500 0.230647 -0.036732 0.000524 -0.000011 21 C -0.058174 0.005649 -0.058176 0.005649 -0.000038 -0.000038 22 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 23 H 0.003983 0.000081 0.003982 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031229 0.001073 0.001689 -0.023519 0.003492 -0.005860 2 C -0.033027 0.001390 0.002383 0.374478 -0.033822 -0.039429 3 C 0.374473 -0.033811 -0.039439 -0.033020 0.001387 0.002385 4 C -0.023518 0.003494 -0.005866 -0.031232 0.001074 0.001687 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 -0.014423 0.000554 0.000341 -0.004115 -0.010515 0.002064 8 H 0.000286 -0.000050 0.000003 0.000460 0.000523 -0.000059 9 C -0.004126 -0.010500 0.002065 -0.014419 0.000553 0.000341 10 H 0.000462 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051199 -0.000667 -0.000655 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051200 -0.000664 -0.000657 13 C 5.060580 0.352752 0.375820 0.333679 -0.027675 -0.034061 14 H 0.352752 0.605942 -0.042566 -0.027677 -0.012412 0.004404 15 H 0.375820 -0.042566 0.602092 -0.034060 0.004406 -0.012447 16 C 0.333679 -0.027677 -0.034060 5.060601 0.352741 0.375818 17 H -0.027675 -0.012412 0.004406 0.352741 0.605955 -0.042571 18 H -0.034061 0.004404 -0.012447 0.375818 -0.042571 0.602096 19 O 0.000321 0.000123 -0.000028 -0.004502 0.013086 0.000029 20 O -0.004492 0.013071 0.000029 0.000320 0.000124 -0.000028 21 C -0.000449 -0.000291 -0.000014 -0.000449 -0.000292 -0.000014 22 H 0.000521 -0.001802 0.000088 0.000523 -0.001806 0.000088 23 H 0.000066 0.000259 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 2 C -0.010793 -0.000388 0.000260 0.000715 -0.000074 3 C -0.000389 -0.010800 0.000260 0.000715 -0.000074 4 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230651 -0.039177 -0.058174 0.004888 0.003983 8 H -0.036732 0.002500 0.005649 -0.000394 0.000081 9 C -0.039179 0.230647 -0.058176 0.004888 0.003982 10 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 11 H -0.000011 0.000524 -0.000038 0.000009 0.000000 12 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 13 C 0.000321 -0.004492 -0.000449 0.000521 0.000066 14 H 0.000123 0.013071 -0.000291 -0.001802 0.000259 15 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 16 C -0.004502 0.000320 -0.000449 0.000523 0.000065 17 H 0.013086 0.000124 -0.000292 -0.001806 0.000259 18 H 0.000029 -0.000028 -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 0.665555 -0.072752 23 H -0.035468 -0.035469 0.366229 -0.072752 0.618286 Mulliken charges: 1 1 C -0.110655 2 C -0.149464 3 C -0.149478 4 C -0.110652 5 H 0.115828 6 H 0.115826 7 C 0.074773 8 H 0.168164 9 C 0.074772 10 H 0.168165 11 H 0.122809 12 H 0.122802 13 C -0.285516 14 H 0.146531 15 H 0.146382 16 C -0.285535 17 H 0.146546 18 H 0.146374 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 0.005173 2 C -0.026663 3 C -0.026670 4 C 0.005174 7 C 0.242937 9 C 0.242937 13 C 0.007397 16 C 0.007385 19 O -0.473950 20 O -0.473953 21 C 0.490231 Electronic spatial extent (au): = 1462.8656 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= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= -2.5925 YZ= 0.0007 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= -1027.3304 YYYY= -454.0201 ZZZZ= -400.8121 XXXY= -0.0009 XXXZ= -25.2475 YYYX= 0.0023 YYYZ= 0.0012 ZZZX= 1.4231 ZZZY= -0.0021 XXYY= -270.3031 XXZZ= -230.4580 YYZZ= -137.0173 XXYZ= 0.0021 YYXZ= -2.4754 ZZXY= 0.0009 N-N= 6.505348268014D+02 E-N=-2.466038155427D+03 KE= 4.958567417781D+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 -1.107170 2.296507 13 O -1.013195 2.785728 14 O -0.829085 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 1.352491 26 O -0.446711 1.573918 27 O -0.443553 1.143044 28 O -0.441043 1.573745 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719107 32 O -0.384147 1.292316 33 O -0.373292 1.575205 34 O -0.355257 2.366476 35 O -0.348820 1.413679 36 O -0.328580 1.796962 37 O -0.319425 1.470151 38 O -0.317080 1.391307 39 O -0.286259 1.368459 40 O -0.198006 1.279521 41 O -0.185597 1.798740 42 V -0.006986 1.479528 43 V 0.010188 1.673713 44 V 0.083787 0.940084 45 V 0.112325 0.984516 46 V 0.119134 1.770360 47 V 0.122466 1.842664 48 V 0.123157 0.999986 49 V 0.135170 1.073434 50 V 0.144243 1.535421 51 V 0.145258 1.041200 52 V 0.163943 1.653374 53 V 0.171442 1.388377 54 V 0.177647 1.367808 55 V 0.192701 1.270980 56 V 0.197772 2.353390 57 V 0.203001 1.219662 58 V 0.228888 1.314348 59 V 0.236117 1.143585 60 V 0.242722 1.412687 61 V 0.249114 1.439826 62 V 0.304389 1.683473 63 V 0.313625 1.479593 64 V 0.326617 1.752311 65 V 0.370133 2.525632 66 V 0.432158 1.929583 67 V 0.473980 1.814295 68 V 0.477971 1.842659 69 V 0.491401 1.616045 70 V 0.508307 2.036389 71 V 0.523167 2.095519 72 V 0.546532 2.522548 73 V 0.547871 1.755756 74 V 0.548668 2.108099 75 V 0.568907 2.371584 76 V 0.579344 2.171922 77 V 0.607434 2.323821 78 V 0.613354 1.950982 79 V 0.618225 1.942445 80 V 0.636305 2.358906 81 V 0.663089 2.521669 82 V 0.678634 2.532044 83 V 0.712831 2.399499 84 V 0.722927 2.418487 85 V 0.740942 2.512550 86 V 0.751900 2.579567 87 V 0.775363 2.174656 88 V 0.795746 2.393704 89 V 0.798773 2.614823 90 V 0.810711 2.532984 91 V 0.828473 2.500810 92 V 0.842111 2.285815 93 V 0.854432 2.766061 94 V 0.864505 2.706408 95 V 0.880606 2.597067 96 V 0.884448 2.489279 97 V 0.885197 2.710952 98 V 0.887089 2.868304 99 V 0.898056 2.577239 100 V 0.913856 2.700554 101 V 0.937165 2.656040 102 V 0.940304 2.589414 103 V 0.951236 2.714935 104 V 1.007936 2.256277 105 V 1.014390 2.336381 106 V 1.022948 2.836204 107 V 1.027251 2.464854 108 V 1.092088 3.076118 109 V 1.099206 2.654194 110 V 1.114140 2.823579 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 2.394756 116 V 1.264387 2.522642 117 V 1.367263 2.620159 118 V 1.370461 2.851770 119 V 1.398334 2.557558 120 V 1.427037 2.655108 121 V 1.432163 2.569741 122 V 1.438600 2.643865 123 V 1.475739 2.604535 124 V 1.492041 2.727373 125 V 1.526425 2.731802 126 V 1.585296 2.729112 127 V 1.639989 2.848131 128 V 1.661094 2.867851 129 V 1.720443 2.847291 130 V 1.723417 2.956501 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 3.699227 142 V 1.981014 3.551849 143 V 2.000535 3.502408 144 V 2.019366 3.666498 145 V 2.041610 3.521290 146 V 2.088900 3.490911 147 V 2.120237 3.689762 148 V 2.140827 3.517960 149 V 2.160188 3.640532 150 V 2.230131 3.506002 151 V 2.254877 3.549653 152 V 2.262026 3.557635 153 V 2.279916 3.600192 154 V 2.291931 3.680241 155 V 2.309615 3.817476 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 3.771403 161 V 2.451442 3.854185 162 V 2.484078 3.927508 163 V 2.522245 3.909226 164 V 2.545379 4.007369 165 V 2.598900 4.362535 166 V 2.627405 4.427867 167 V 2.645181 4.262202 168 V 2.675686 4.223224 169 V 2.692959 4.304453 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765916 4.303026 173 V 2.803899 4.577679 174 V 2.866864 4.485886 175 V 2.879953 4.651926 176 V 2.944564 4.768118 177 V 3.105760 4.916552 178 V 3.131189 4.838727 179 V 4.006222 10.862463 180 V 4.105777 10.794558 181 V 4.127667 10.147716 182 V 4.252022 10.394599 183 V 4.268090 10.250248 184 V 4.362069 10.479363 185 V 4.370178 10.258845 186 V 4.448584 10.340602 187 V 4.489349 10.367748 188 V 4.649655 10.705344 189 V 4.874520 11.552620 Total kinetic energy from orbitals= 4.958567417781D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RB3LYP|6-31G(d)|C9H12O2|JHT114|06-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-0.9127323765,0.1725360616,0.0454867828|C,-1.8550626471,0.83290427 74,0.8191821717|C,-1.8549863316,-1.8961517607,0.8182476637|C,-0.912698 5545,-1.2352184643,0.0449935297|H,-0.3471473602,0.7133275774,-0.710854 5488|H,-0.347114296,-1.7754514954,-0.7117482254|C,-3.7710346814,0.1631 37931,-0.29573836|H,-3.4911791473,0.8134430851,-1.1077093449|C,-3.7708 796166,-1.2260830471,-0.2961733484|H,-3.4909138491,-1.8757841102,-1.10 85881582|H,-1.9572288102,-2.9762939952,0.7238424974|H,-1.957353877,1.9 131033557,0.725473128|C,-2.3016699354,-1.3111674136,2.1425828768|H,-3. 284499287,-1.7158526256,2.4081070853|H,-1.6120756045,-1.6741011343,2.9 173685282|C,-2.3019274635,0.2470102478,2.1430505799|H,-3.2849816071,0. 6512297881,2.4084403359|H,-1.6127497863,0.6097182432,2.9183103358|O,-4 .8544209392,0.6160784044,0.4534493231|O,-4.8541526973,-1.6797602594,0. 4527351549|C,-5.4625543021,-0.5321000163,1.0372987611|H,-5.2948963378, -0.5324216634,2.1231000534|H,-6.5393304524,-0.532157986,0.822475178||V ersion=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.583e-009|RMSF= 2.249e-006|Dipole=-0.1110821,0.000006,-0.1022982|Quadrupole=-1.0473476 ,-1.3270023,2.37435,0.0009371,-2.0478241,-0.0013449|PG=C01 [X(C9H12O2) ]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 20 minutes 2.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:33:46 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 2\exo_TS_DFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9127323765,0.1725360616,0.0454867828 C,0,-1.8550626471,0.8329042774,0.8191821717 C,0,-1.8549863316,-1.8961517607,0.8182476637 C,0,-0.9126985545,-1.2352184643,0.0449935297 H,0,-0.3471473602,0.7133275774,-0.7108545488 H,0,-0.347114296,-1.7754514954,-0.7117482254 C,0,-3.7710346814,0.163137931,-0.29573836 H,0,-3.4911791473,0.8134430851,-1.1077093449 C,0,-3.7708796166,-1.2260830471,-0.2961733484 H,0,-3.4909138491,-1.8757841102,-1.1085881582 H,0,-1.9572288102,-2.9762939952,0.7238424974 H,0,-1.957353877,1.9131033557,0.725473128 C,0,-2.3016699354,-1.3111674136,2.1425828768 H,0,-3.284499287,-1.7158526256,2.4081070853 H,0,-1.6120756045,-1.6741011343,2.9173685282 C,0,-2.3019274635,0.2470102478,2.1430505799 H,0,-3.2849816071,0.6512297881,2.4084403359 H,0,-1.6127497863,0.6097182432,2.9183103358 O,0,-4.8544209392,0.6160784044,0.4534493231 O,0,-4.8541526973,-1.6797602594,0.4527351549 C,0,-5.4625543021,-0.5321000163,1.0372987611 H,0,-5.2948963378,-0.5324216634,2.1231000534 H,0,-6.5393304524,-0.532157986,0.822475178 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) 2.3157 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) 2.3155 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(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,20) 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) 2.3502 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) 2.3499 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) 118.4544 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2855 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7792 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9687 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2216 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.253 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6559 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7163 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5329 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9722 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2228 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2485 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.649 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7277 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5325 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4535 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7791 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2863 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4733 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8151 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 106.889 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1134 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 114.2779 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9919 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8175 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4756 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 106.8861 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1113 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.993 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 114.2774 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4941 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6832 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7312 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6695 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6644 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2788 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 123.5048 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7299 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4899 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6879 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6655 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2795 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6688 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 123.5195 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 106.8825 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 106.8821 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3904 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) 60.4796 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 104.5091 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 104.4997 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2451 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6755 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4274 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8448 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5857 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4828 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1601 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1633 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0021 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9796 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5205 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.0749 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9034 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4035 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -65.0421 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.5955 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9044 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 51.65 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6006 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5511 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.0192 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0342 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9162 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3459 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.585 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6345 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.7952 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2533 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8355 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6781 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5894 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4337 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4776 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5246 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9746 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.08 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4079 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9088 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 65.0367 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.8989 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.6019 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -51.6565 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5791 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.9907 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6259 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.934 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3642 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0192 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6146 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.8155 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5678 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0012 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1756 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 115.1487 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1737 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.003 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -143.6787 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -115.148 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 143.6752 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0005 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -109.4343 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 154.4579 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 5.6672 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 109.4368 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -5.6665 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -154.4542 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -101.4768 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 142.8037 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 24.0921 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0161 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7393 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.7204 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7772 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0218 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5185 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.6826 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.562 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0217 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -26.0385 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 72.6273 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 101.5007 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -24.0641 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -142.7767 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 26.0267 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -72.655 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,20) -9.0733 calculate D2E/DX2 analytically ! ! D88 D(7,19,21,22) 110.4224 calculate D2E/DX2 analytically ! ! D89 D(7,19,21,23) -128.3932 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 9.0729 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) -110.4229 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) 128.3927 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) -90.3252 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) -27.6339 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) 27.6341 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) 90.3254 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.6545 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.6542 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912732 0.172536 0.045487 2 6 0 -1.855063 0.832904 0.819182 3 6 0 -1.854986 -1.896152 0.818248 4 6 0 -0.912699 -1.235218 0.044994 5 1 0 -0.347147 0.713328 -0.710855 6 1 0 -0.347114 -1.775451 -0.711748 7 6 0 -3.771035 0.163138 -0.295738 8 1 0 -3.491179 0.813443 -1.107709 9 6 0 -3.770880 -1.226083 -0.296173 10 1 0 -3.490914 -1.875784 -1.108588 11 1 0 -1.957229 -2.976294 0.723842 12 1 0 -1.957354 1.913103 0.725473 13 6 0 -2.301670 -1.311167 2.142583 14 1 0 -3.284499 -1.715853 2.408107 15 1 0 -1.612076 -1.674101 2.917369 16 6 0 -2.301927 0.247010 2.143051 17 1 0 -3.284982 0.651230 2.408440 18 1 0 -1.612750 0.609718 2.918310 19 8 0 -4.854421 0.616078 0.453449 20 8 0 -4.854153 -1.679760 0.452735 21 6 0 -5.462554 -0.532100 1.037299 22 1 0 -5.294896 -0.532422 2.123100 23 1 0 -6.539330 -0.532158 0.822475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386606 0.000000 3 C 2.400931 2.729056 0.000000 4 C 1.407755 2.400948 1.386601 0.000000 5 H 1.088299 2.151539 3.379514 2.165176 0.000000 6 H 2.165175 3.379523 2.151542 1.088299 2.488779 7 C 2.878613 2.315725 3.025373 3.200248 3.492568 8 H 2.896379 2.527878 3.705178 3.489169 3.170560 9 C 3.200293 3.025525 2.315507 2.878485 3.956667 10 H 3.489201 3.705307 2.527720 2.896251 4.092060 11 H 3.386188 3.811761 1.089070 2.140846 4.273643 12 H 2.140839 1.089071 3.811760 3.386191 2.468859 13 C 2.920331 2.558885 1.515123 2.516921 4.007598 14 H 3.843601 3.326279 2.145616 3.382418 4.925127 15 H 3.485234 3.278186 2.124764 2.988693 4.523700 16 C 2.516979 1.515120 2.558907 2.920411 3.490472 17 H 3.382346 2.145557 3.326072 3.843474 4.285409 18 H 2.989025 2.124822 3.278464 3.485658 3.844909 19 O 3.987489 3.029344 3.929502 4.373935 4.656241 20 O 4.373974 3.929670 3.029096 3.987346 5.233919 21 C 4.709680 3.863264 3.863052 4.709589 5.547479 22 H 4.900694 3.923872 3.923695 4.900623 5.836387 23 H 5.723540 4.879116 4.878891 5.723439 6.499651 6 7 8 9 10 6 H 0.000000 7 C 3.956567 0.000000 8 H 4.091980 1.077271 0.000000 9 C 3.492374 1.389221 2.212801 0.000000 10 H 3.170335 2.212780 2.689227 1.077270 0.000000 11 H 2.468889 3.766360 4.479921 2.719007 2.630801 12 H 4.273630 2.719318 2.631051 3.766580 4.480095 13 C 3.490423 3.205935 4.061195 2.848394 3.507593 14 H 4.285473 3.328378 4.336014 2.790981 3.526376 15 H 3.844592 4.284928 5.091184 3.897179 4.447363 16 C 4.007683 2.848333 3.507507 3.205875 4.061170 17 H 4.924979 2.790531 3.525924 3.327963 4.335631 18 H 4.524179 3.897145 4.447340 4.284927 5.091280 19 O 5.233824 1.392897 2.081970 2.264852 3.241680 20 O 4.656026 2.264869 3.241720 1.392899 2.081964 21 C 5.547325 2.263091 3.209029 2.263078 3.209000 22 H 5.836269 2.942233 3.937369 2.942223 3.937358 23 H 6.499474 3.065501 3.850647 3.065490 3.850608 11 12 13 14 15 11 H 0.000000 12 H 4.889398 0.000000 13 C 2.214523 3.538739 0.000000 14 H 2.487390 4.214486 1.095549 0.000000 15 H 2.574178 4.218016 1.098888 1.748740 0.000000 16 C 3.538737 2.214525 1.558178 2.211003 2.183147 17 H 4.214229 2.487428 2.211014 2.367082 2.909431 18 H 4.218274 2.574121 2.183155 2.909181 2.283820 19 O 4.622983 3.185792 3.617179 3.423922 4.672111 20 O 3.185383 4.623256 3.083280 2.507707 4.072532 21 C 4.284816 4.285170 3.437992 2.832721 4.434525 22 H 4.366974 4.367281 3.092932 2.350199 3.936682 23 H 5.194149 5.194538 4.506363 3.809106 5.474528 16 17 18 19 20 16 C 0.000000 17 H 1.095546 0.000000 18 H 1.098886 1.748728 0.000000 19 O 3.083210 2.507263 4.072347 0.000000 20 O 3.617107 3.423535 4.671987 2.295839 0.000000 21 C 3.437915 2.832335 4.434292 1.424437 1.424427 22 H 3.092859 2.349938 3.936375 2.073838 2.073827 23 H 4.506285 3.808737 5.474267 2.072088 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 2.109706 0.703724 -0.726718 2 6 0 1.194151 1.364537 0.078119 3 6 0 1.193906 -1.364519 0.078361 4 6 0 2.109573 -0.704031 -0.726604 5 1 0 2.649445 1.244123 -1.501988 6 1 0 2.649184 -1.244656 -1.501807 7 6 0 -0.758503 0.694524 -0.971076 8 1 0 -0.506199 1.344448 -1.792328 9 6 0 -0.758510 -0.694697 -0.970916 10 1 0 -0.506249 -1.344779 -1.792054 11 1 0 1.088415 -2.444689 -0.012065 12 1 0 1.088863 2.444708 -0.012543 13 6 0 0.792329 -0.778914 1.416793 14 1 0 -0.181001 -1.183367 1.715579 15 1 0 1.507693 -1.141599 2.167970 16 6 0 0.792252 0.779264 1.416596 17 1 0 -0.181221 1.183715 1.714906 18 1 0 1.507293 1.142220 2.167948 19 8 0 -1.815884 1.147916 -0.185873 20 8 0 -1.815883 -1.147922 -0.185604 21 6 0 -2.404045 0.000061 0.418705 22 1 0 -2.199762 0.000184 1.498215 23 1 0 -3.487471 0.000041 0.240421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100581 1.0127519 0.9486929 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986765733637 1.329845506037 -1.373297295455 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 3.986765733637 1.329845506037 -1.373297295455 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 3.986765733637 1.329845506037 -1.373297295455 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986765733637 1.329845506037 -1.373297295455 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256617659228 2.578601166492 0.147623962499 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 2.256617659228 2.578601166492 0.147623962499 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 2.256617659228 2.578601166492 0.147623962499 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256617659228 2.578601166492 0.147623962499 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256155052052 -2.578567610102 0.148081720194 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 2.256155052052 -2.578567610102 0.148081720194 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 2.256155052052 -2.578567610102 0.148081720194 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256155052052 -2.578567610102 0.148081720194 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.986515915441 -1.330425153725 -1.373081958963 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 3.986515915441 -1.330425153725 -1.373081958963 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 3.986515915441 -1.330425153725 -1.373081958963 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.986515915441 -1.330425153725 -1.373081958963 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.006725593104 2.351052467500 -2.838345525945 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 5.006725593104 2.351052467500 -2.838345525945 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.006232070648 -2.352058650546 -2.838004013806 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 5.006232070648 -2.352058650546 -2.838004013806 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.433362545473 1.312461061116 -1.835068427685 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 -1.433362545473 1.312461061116 -1.835068427685 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 -1.433362545473 1.312461061116 -1.835068427685 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.433362545473 1.312461061116 -1.835068427685 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.956577621753 2.540638908682 -3.387009716956 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 -0.956577621753 2.540638908682 -3.387009716956 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.433375940640 -1.312786253127 -1.834765926561 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 -1.433375940640 -1.312786253127 -1.834765926561 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 -1.433375940640 -1.312786253127 -1.834765926561 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.433375940640 -1.312786253127 -1.834765926561 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.956671765020 -2.541264268313 -3.386491359940 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 -0.956671765020 -2.541264268313 -3.386491359940 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.056805340312 -4.619793485773 -0.022800129029 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 2.056805340312 -4.619793485773 -0.022800129029 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057653384452 4.619828896240 -0.023703418843 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 2.057653384452 4.619828896240 -0.023703418843 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.497284002312 -1.471934306617 2.677350806200 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 1.497284002312 -1.471934306617 2.677350806200 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 1.497284002312 -1.471934306617 2.677350806200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.497284002312 -1.471934306617 2.677350806200 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.342043252234 -2.236239623631 3.241974785965 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 -0.342043252234 -2.236239623631 3.241974785965 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.849126893942 -2.157309952071 4.096870017001 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 2.849126893942 -2.157309952071 4.096870017001 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.497139837271 1.472594885516 2.676978729225 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 1.497139837271 1.472594885516 2.676978729225 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 1.497139837271 1.472594885516 2.676978729225 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.497139837271 1.472594885516 2.676978729225 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.342458424513 2.236897809357 3.240702874964 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 -0.342458424513 2.236897809357 3.240702874964 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.848371566472 2.158483697196 4.096827679152 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 2.848371566472 2.158483697196 4.096827679152 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431523187599 2.169247459166 -0.351249311856 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 -3.431523187599 2.169247459166 -0.351249311856 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 -3.431523187599 2.169247459166 -0.351249311856 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431523187599 2.169247459166 -0.351249311856 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431522397229 -2.169259070335 -0.350741289786 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 -3.431522397229 -2.169259070335 -0.350741289786 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 -3.431522397229 -2.169259070335 -0.350741289786 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431522397229 -2.169259070335 -0.350741289786 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542987505604 0.000115856007 0.791238024615 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 -4.542987505604 0.000115856007 0.791238024615 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 -4.542987505604 0.000115856007 0.791238024615 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542987505604 0.000115856007 0.791238024615 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.156947428187 0.000348233175 2.831216364656 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 -4.156947428187 0.000348233175 2.831216364656 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.590364927938 0.000077947936 0.454329451502 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 -6.590364927938 0.000077947936 0.454329451502 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 650.5348268014 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: "H:\Y3T1\Computational - Transition State\Exercise 2\exo_TS_DFT.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= 1.24D-14 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 1.18947 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 2.52224 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 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00117 -0.00009 0.00019 0.00041 -0.00110 7 3PX 0.00046 0.00002 -0.00024 0.00002 0.00054 8 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 9 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 17 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00115 0.00007 -0.00079 0.00147 0.00369 22 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 23 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 24 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 26 4YY -0.00002 0.00000 0.00004 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-0.00022 0.00030 0.00008 0.00002 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00099 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 187 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00755 188 23 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 189 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 161 162 163 164 165 161 3S 0.75618 162 3PX 0.00000 0.26578 163 3PY 0.00000 0.00000 0.26979 164 3PZ 0.00000 0.00000 0.00000 0.30851 165 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 166 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 167 4ZZ -0.00451 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00325 0.02932 0.00287 -0.00010 173 2PX 0.00278 -0.00392 0.01402 0.00123 -0.00008 174 2PY 0.00788 0.00863 0.01971 0.01197 -0.00038 175 2PZ 0.00307 0.00160 0.01545 -0.00395 -0.00003 176 3S -0.06227 0.00174 0.02200 -0.00041 0.00031 177 3PX -0.00434 0.00062 0.00668 0.00232 -0.00032 178 3PY -0.00312 0.00456 -0.00009 0.00760 -0.00014 179 3PZ -0.00504 0.00430 0.00681 0.00838 -0.00005 180 4XX -0.00147 -0.00113 0.00041 0.00137 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 187 2S -0.00585 0.00419 -0.00312 -0.03003 -0.00022 188 23 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 189 2S -0.00220 -0.02178 -0.00266 0.00434 0.00072 166 167 168 169 170 166 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 0.04011 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 0.74796 5 2PZ 0.68314 6 3S 0.50002 7 3PX 0.32197 8 3PY 0.20202 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00154 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 0.61235 19 2PY 0.72536 20 2PZ 0.68244 21 3S 0.59618 22 3PX 0.32768 23 3PY 0.24310 24 3PZ 0.25796 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 0.61237 34 2PY 0.72535 35 2PZ 0.68244 36 3S 0.59620 37 3PX 0.32767 38 3PY 0.24311 39 3PZ 0.25795 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 0.74795 50 2PZ 0.68316 51 3S 0.50002 52 3PX 0.32195 53 3PY 0.20204 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00155 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 0.59317 68 2PY 0.75708 69 2PZ 0.65431 70 3S 0.49498 71 3PX 0.25386 72 3PY 0.17399 73 3PZ 0.26763 74 4XX -0.00743 75 4YY 0.00526 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59316 85 2PY 0.75710 86 2PZ 0.65429 87 3S 0.49499 88 3PX 0.25385 89 3PY 0.17400 90 3PZ 0.26763 91 4XX -0.00742 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52971 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 0.33283 110 3PY 0.27009 111 3PZ 0.28728 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32148 120 15 H 1S 0.52953 121 2S 0.32409 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 0.33284 129 3PY 0.27010 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00968 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32146 139 18 H 1S 0.52953 140 2S 0.32410 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96358 145 2PZ 1.01233 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 4.906196 0.553435 -0.043944 0.509928 0.367130 -0.051750 2 C 0.553435 4.999247 -0.022711 -0.043943 -0.052126 0.006077 3 C -0.043944 -0.022711 4.999290 0.553401 0.006077 -0.052128 4 C 0.509928 -0.043943 0.553401 4.906267 -0.051752 0.367132 5 H 0.367130 -0.052126 0.006077 -0.051752 0.624219 -0.007408 6 H -0.051750 0.006077 -0.052128 0.367132 -0.007408 0.624218 7 C -0.016884 0.109649 -0.006324 -0.022839 0.000631 -0.000074 8 H -0.004214 -0.018621 0.001041 0.002107 0.000298 0.000020 9 C -0.022830 -0.006325 0.109667 -0.016904 -0.000074 0.000631 10 H 0.002106 0.001041 -0.018631 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361915 -0.042416 -0.000145 -0.007994 12 H -0.042415 0.361913 0.000137 0.007379 -0.007995 -0.000145 13 C -0.031229 -0.033027 0.374473 -0.023518 -0.000156 0.005698 14 H 0.001073 0.001390 -0.033811 0.003494 0.000017 -0.000199 15 H 0.001689 0.002383 -0.039439 -0.005866 -0.000001 -0.000050 16 C -0.023519 0.374478 -0.033020 -0.031232 0.005698 -0.000156 17 H 0.003492 -0.033822 0.001387 0.001074 -0.000199 0.000017 18 H -0.005860 -0.039429 0.002385 0.001687 -0.000050 -0.000001 19 O 0.000580 -0.010793 -0.000389 0.000474 -0.000014 0.000001 20 O 0.000474 -0.000388 -0.010800 0.000580 0.000001 -0.000014 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 -0.016884 -0.004214 -0.022830 0.002106 0.007379 -0.042415 2 C 0.109649 -0.018621 -0.006325 0.001041 0.000137 0.361913 3 C -0.006324 0.001041 0.109667 -0.018631 0.361915 0.000137 4 C -0.022839 0.002107 -0.016904 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 6 H -0.000074 0.000020 0.000631 0.000298 -0.007994 -0.000145 7 C 4.923717 0.381031 0.490222 -0.042178 0.001100 -0.008899 8 H 0.381031 0.540690 -0.042177 -0.000192 -0.000034 -0.000379 9 C 0.490222 -0.042177 4.923714 0.381034 -0.008905 0.001099 10 H -0.042178 -0.000192 0.381034 0.540700 -0.000381 -0.000034 11 H 0.001100 -0.000034 -0.008905 -0.000381 0.613631 -0.000004 12 H -0.008899 -0.000379 0.001099 -0.000034 -0.000004 0.613634 13 C -0.014423 0.000286 -0.004126 0.000462 -0.051199 0.005215 14 H 0.000554 -0.000050 -0.010500 0.000522 -0.000667 -0.000156 15 H 0.000341 0.000003 0.002065 -0.000059 -0.000655 -0.000112 16 C -0.004115 0.000460 -0.014419 0.000286 0.005215 -0.051200 17 H -0.010515 0.000523 0.000553 -0.000050 -0.000156 -0.000664 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000657 19 O 0.230651 -0.036732 -0.039179 0.002500 -0.000011 0.000523 20 O -0.039177 0.002500 0.230647 -0.036732 0.000524 -0.000011 21 C -0.058174 0.005649 -0.058176 0.005649 -0.000038 -0.000038 22 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 23 H 0.003983 0.000081 0.003982 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031229 0.001073 0.001689 -0.023519 0.003492 -0.005860 2 C -0.033027 0.001390 0.002383 0.374478 -0.033822 -0.039429 3 C 0.374473 -0.033811 -0.039439 -0.033020 0.001387 0.002385 4 C -0.023518 0.003494 -0.005866 -0.031232 0.001074 0.001687 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 -0.014423 0.000554 0.000341 -0.004115 -0.010515 0.002064 8 H 0.000286 -0.000050 0.000003 0.000460 0.000523 -0.000059 9 C -0.004126 -0.010500 0.002065 -0.014419 0.000553 0.000341 10 H 0.000462 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051199 -0.000667 -0.000655 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051200 -0.000664 -0.000657 13 C 5.060580 0.352752 0.375820 0.333679 -0.027675 -0.034061 14 H 0.352752 0.605942 -0.042566 -0.027677 -0.012412 0.004404 15 H 0.375820 -0.042566 0.602093 -0.034060 0.004406 -0.012447 16 C 0.333679 -0.027677 -0.034060 5.060601 0.352741 0.375818 17 H -0.027675 -0.012412 0.004406 0.352741 0.605955 -0.042571 18 H -0.034061 0.004404 -0.012447 0.375818 -0.042571 0.602096 19 O 0.000321 0.000123 -0.000028 -0.004502 0.013086 0.000029 20 O -0.004492 0.013071 0.000029 0.000320 0.000124 -0.000028 21 C -0.000449 -0.000291 -0.000014 -0.000449 -0.000292 -0.000014 22 H 0.000521 -0.001802 0.000088 0.000523 -0.001806 0.000088 23 H 0.000066 0.000259 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 2 C -0.010793 -0.000388 0.000260 0.000715 -0.000074 3 C -0.000389 -0.010800 0.000260 0.000715 -0.000074 4 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230651 -0.039177 -0.058174 0.004888 0.003983 8 H -0.036732 0.002500 0.005649 -0.000394 0.000081 9 C -0.039179 0.230647 -0.058176 0.004888 0.003982 10 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 11 H -0.000011 0.000524 -0.000038 0.000009 0.000000 12 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 13 C 0.000321 -0.004492 -0.000449 0.000521 0.000066 14 H 0.000123 0.013071 -0.000291 -0.001802 0.000259 15 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 16 C -0.004502 0.000320 -0.000449 0.000523 0.000065 17 H 0.013086 0.000124 -0.000292 -0.001806 0.000259 18 H 0.000029 -0.000028 -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 0.665555 -0.072752 23 H -0.035468 -0.035469 0.366229 -0.072752 0.618286 Mulliken charges: 1 1 C -0.110654 2 C -0.149465 3 C -0.149478 4 C -0.110652 5 H 0.115828 6 H 0.115826 7 C 0.074774 8 H 0.168163 9 C 0.074772 10 H 0.168165 11 H 0.122809 12 H 0.122802 13 C -0.285516 14 H 0.146531 15 H 0.146382 16 C -0.285535 17 H 0.146546 18 H 0.146374 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 -0.026663 3 C -0.026669 4 C 0.005174 7 C 0.242937 9 C 0.242937 13 C 0.007397 16 C 0.007385 19 O -0.473950 20 O -0.473953 21 C 0.490231 APT charges: 1 1 C -0.099141 2 C 0.123489 3 C 0.123540 4 C -0.099235 5 H 0.001912 6 H 0.001912 7 C 0.345745 8 H 0.008173 9 C 0.345728 10 H 0.008169 11 H -0.027085 12 H -0.027094 13 C 0.068951 14 H -0.021305 15 H -0.041898 16 C 0.068938 17 H -0.021292 18 H -0.041896 19 O -0.678532 20 O -0.678472 21 C 0.788416 22 H -0.070689 23 H -0.078332 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097230 2 C 0.096395 3 C 0.096454 4 C -0.097322 7 C 0.353918 9 C 0.353897 13 C 0.005748 16 C 0.005750 19 O -0.678532 20 O -0.678472 21 C 0.639395 Electronic spatial extent (au): = 1462.8656 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= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= -2.5925 YZ= 0.0007 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= -1027.3306 YYYY= -454.0201 ZZZZ= -400.8121 XXXY= -0.0009 XXXZ= -25.2475 YYYX= 0.0023 YYYZ= 0.0012 ZZZX= 1.4231 ZZZY= -0.0021 XXYY= -270.3031 XXZZ= -230.4581 YYZZ= -137.0173 XXYZ= 0.0021 YYXZ= -2.4754 ZZXY= 0.0009 N-N= 6.505348268014D+02 E-N=-2.466038147345D+03 KE= 4.958567394992D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 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 -0.829085 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 1.756533 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 1.143040 28 O -0.441043 1.573749 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719105 32 O -0.384147 1.292318 33 O -0.373292 1.575203 34 O -0.355257 2.366476 35 O -0.348820 1.413679 36 O -0.328580 1.796962 37 O -0.319425 1.470152 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 0.083787 0.940084 45 V 0.112325 0.984516 46 V 0.119134 1.770358 47 V 0.122466 1.842666 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 1.367808 55 V 0.192701 1.270980 56 V 0.197772 2.353390 57 V 0.203001 1.219662 58 V 0.228888 1.314348 59 V 0.236117 1.143585 60 V 0.242722 1.412687 61 V 0.249114 1.439826 62 V 0.304389 1.683473 63 V 0.313625 1.479593 64 V 0.326617 1.752311 65 V 0.370134 2.525632 66 V 0.432158 1.929583 67 V 0.473981 1.814295 68 V 0.477971 1.842659 69 V 0.491401 1.616045 70 V 0.508307 2.036388 71 V 0.523167 2.095519 72 V 0.546532 2.522548 73 V 0.547871 1.755756 74 V 0.548668 2.108100 75 V 0.568907 2.371584 76 V 0.579344 2.171922 77 V 0.607434 2.323821 78 V 0.613354 1.950982 79 V 0.618225 1.942445 80 V 0.636305 2.358906 81 V 0.663089 2.521669 82 V 0.678634 2.532044 83 V 0.712831 2.399499 84 V 0.722927 2.418487 85 V 0.740942 2.512550 86 V 0.751900 2.579567 87 V 0.775363 2.174656 88 V 0.795746 2.393704 89 V 0.798773 2.614823 90 V 0.810711 2.532984 91 V 0.828473 2.500810 92 V 0.842111 2.285815 93 V 0.854432 2.766061 94 V 0.864505 2.706408 95 V 0.880606 2.597067 96 V 0.884448 2.489279 97 V 0.885197 2.710952 98 V 0.887089 2.868304 99 V 0.898056 2.577239 100 V 0.913856 2.700554 101 V 0.937165 2.656040 102 V 0.940304 2.589414 103 V 0.951236 2.714935 104 V 1.007936 2.256277 105 V 1.014390 2.336381 106 V 1.022948 2.836204 107 V 1.027251 2.464854 108 V 1.092089 3.076119 109 V 1.099206 2.654193 110 V 1.114140 2.823580 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 2.394756 116 V 1.264387 2.522642 117 V 1.367263 2.620159 118 V 1.370461 2.851770 119 V 1.398334 2.557558 120 V 1.427037 2.655109 121 V 1.432163 2.569741 122 V 1.438600 2.643865 123 V 1.475739 2.604535 124 V 1.492041 2.727373 125 V 1.526425 2.731802 126 V 1.585296 2.729112 127 V 1.639989 2.848131 128 V 1.661094 2.867851 129 V 1.720443 2.847291 130 V 1.723417 2.956501 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 3.699221 142 V 1.981014 3.551855 143 V 2.000535 3.502408 144 V 2.019366 3.666498 145 V 2.041610 3.521290 146 V 2.088900 3.490912 147 V 2.120238 3.689762 148 V 2.140827 3.517960 149 V 2.160188 3.640532 150 V 2.230131 3.506002 151 V 2.254877 3.549653 152 V 2.262026 3.557635 153 V 2.279916 3.600191 154 V 2.291931 3.680240 155 V 2.309615 3.817476 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 3.771403 161 V 2.451442 3.854185 162 V 2.484078 3.927508 163 V 2.522245 3.909226 164 V 2.545379 4.007369 165 V 2.598900 4.362535 166 V 2.627405 4.427867 167 V 2.645181 4.262202 168 V 2.675686 4.223224 169 V 2.692959 4.304453 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765917 4.303026 173 V 2.803899 4.577679 174 V 2.866864 4.485886 175 V 2.879953 4.651926 176 V 2.944564 4.768118 177 V 3.105760 4.916552 178 V 3.131189 4.838727 179 V 4.006222 10.862463 180 V 4.105777 10.794558 181 V 4.127667 10.147716 182 V 4.252022 10.394599 183 V 4.268090 10.250248 184 V 4.362069 10.479363 185 V 4.370178 10.258845 186 V 4.448584 10.340602 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874520 11.552620 Total kinetic energy from orbitals= 4.958567394992D+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 --- -528.8181 -6.6232 -0.0007 -0.0006 0.0005 1.1234 Low frequencies --- 12.4698 98.5343 123.3662 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5944693 5.1133283 9.0027937 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 -- -528.8181 98.5295 123.3627 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1093 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 -0.01 0.00 0.03 12 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 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 -- 135.1432 173.0649 200.1035 Red. masses -- 4.5153 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 -- 244.2579 278.3726 369.6635 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 -- 507.8228 539.4782 592.9142 Red. masses -- 4.7176 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 0.10 0.04 -0.01 3 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.11 0.03 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 745.7557 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5963 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 -- 782.8981 811.9929 834.9242 Red. masses -- 1.2028 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7271 0.0033 19.2687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.10 0.04 0.02 -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 -0.03 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 0.37 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 0.36 -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 0.02 -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 0.01 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 -- 840.1801 855.6481 875.8253 Red. masses -- 2.2467 1.4308 3.2615 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 0.01 -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 0.02 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 948.6792 961.8719 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6120 48.4219 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 -0.25 -0.10 -0.20 6 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.19 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 -0.26 -0.06 -0.02 -0.08 0.50 -0.07 0.15 12 1 0.05 -0.11 0.25 0.05 -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 -- 962.4947 1007.0787 1012.0946 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9706 19.6794 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 -0.33 12 1 -0.13 -0.11 0.01 -0.23 0.00 -0.02 0.49 0.00 0.34 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 0.07 -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 0.08 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 1071.1440 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1917 5.9461 96.9392 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 -- 1095.3074 1111.4543 1158.1975 Red. masses -- 3.1550 1.7231 1.4831 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6397 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 -- 1184.5434 1184.7839 1206.1947 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0208 0.0018 208.2159 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 -- 1208.1340 1236.3045 1298.8964 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.3012 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 -- 1307.2839 1318.7117 1371.3559 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 1453.8209 1464.5509 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0476 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 -- 1482.8111 1521.1474 1540.2829 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0263 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 -- 1559.5854 1583.0465 1601.7120 Red. masses -- 2.9908 1.0960 3.6475 Frc consts -- 4.2860 1.6183 5.5133 IR Inten -- 8.0769 7.1227 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 -0.08 0.22 -0.04 -0.03 0.03 0.11 0.06 -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 0.09 0.22 -0.04 0.03 0.03 -0.11 0.07 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 -- 3017.4177 3020.9047 3036.3404 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8096 IR Inten -- 20.5769 106.6153 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 -- 3061.2224 3069.1126 3087.3803 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5406 7.6583 35.9169 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 3159.2506 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 -- 944.861951782.017091902.34509 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 0.429062D-73 -73.367480 -168.934866 Total V=0 0.689697D+16 15.838659 36.469859 Vib (Bot) 0.908467D-87 -87.041691 -200.420900 Vib (Bot) 1 0.208349D+01 0.318792 0.734046 Vib (Bot) 2 0.165525D+01 0.218864 0.503953 Vib (Bot) 3 0.150653D+01 0.177978 0.409810 Vib (Bot) 4 0.116328D+01 0.065684 0.151243 Vib (Bot) 5 0.996422D+00 -0.001557 -0.003585 Vib (Bot) 6 0.801193D+00 -0.096263 -0.221654 Vib (Bot) 7 0.691255D+00 -0.160362 -0.369246 Vib (Bot) 8 0.492613D+00 -0.307494 -0.708032 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) 0.146032D+03 2.164448 4.983826 Vib (V=0) 1 0.264265D+01 0.422040 0.971782 Vib (V=0) 2 0.222912D+01 0.348134 0.801607 Vib (V=0) 3 0.208734D+01 0.319593 0.735889 Vib (V=0) 4 0.176618D+01 0.247036 0.568820 Vib (V=0) 5 0.161483D+01 0.208128 0.479233 Vib (V=0) 6 0.144441D+01 0.159690 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 13.370262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004060 0.000001916 0.000005249 2 6 0.000003207 -0.000004022 -0.000001604 3 6 -0.000004997 -0.000000536 0.000001093 4 6 0.000004284 0.000000528 -0.000001951 5 1 -0.000000760 -0.000000056 -0.000000685 6 1 -0.000000528 0.000000320 -0.000000241 7 6 -0.000002687 0.000001333 -0.000002358 8 1 0.000001475 -0.000000757 0.000000974 9 6 0.000009046 -0.000002936 0.000000863 10 1 0.000000550 -0.000000756 -0.000000784 11 1 0.000001522 -0.000000181 -0.000001263 12 1 -0.000001482 -0.000000337 -0.000001616 13 6 0.000000484 0.000000020 0.000004067 14 1 0.000000948 -0.000000960 -0.000002379 15 1 -0.000001517 -0.000000272 0.000001342 16 6 -0.000000421 0.000001201 -0.000001501 17 1 -0.000000130 0.000000806 0.000002744 18 1 0.000001459 0.000000513 -0.000000338 19 8 -0.000000820 0.000004218 0.000001941 20 8 -0.000002017 -0.000002718 -0.000002486 21 6 -0.000003467 0.000001512 0.000000531 22 1 -0.000000422 0.000000557 -0.000001421 23 1 0.000000333 0.000000608 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009046 RMS 0.000002244 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004874 RMS 0.000000922 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: R8 R4 D60 D58 D67 1 0.56541 0.56534 0.16959 -0.16958 -0.14496 D63 D54 D56 R13 D33 1 0.14494 0.11839 -0.11836 -0.11436 0.11054 Angle between quadratic step and forces= 74.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009512 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 2.62031 0.00000 0.00000 -0.00001 -0.00001 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 4.37609 0.00000 0.00000 -0.00018 -0.00018 4.37590 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R8 4.37567 0.00000 0.00000 0.00021 0.00021 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R15 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R17 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44123 0.00000 0.00000 -0.00007 -0.00007 4.44116 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44074 0.00000 0.00000 0.00042 0.00042 4.44116 R24 2.69180 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 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72733 0.00000 0.00000 0.00001 0.00001 1.72733 A5 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A6 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A7 1.73932 0.00000 0.00000 -0.00009 -0.00009 1.73924 A8 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A9 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A10 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A11 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A12 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A13 1.73920 0.00000 0.00000 0.00003 0.00003 1.73924 A14 1.63586 0.00000 0.00000 -0.00007 -0.00007 1.63579 A15 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A16 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A19 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A20 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A21 1.86557 0.00000 0.00000 0.00001 0.00001 1.86557 A22 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A23 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A25 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A26 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A27 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A28 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A29 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A30 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A32 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A33 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A35 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A36 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A37 2.15557 0.00000 0.00000 0.00011 0.00011 2.15568 A38 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A39 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A40 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A41 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A42 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A43 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15582 0.00000 0.00000 -0.00014 -0.00014 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 1.05557 0.00000 0.00000 -0.00004 -0.00004 1.05553 A54 1.82403 0.00000 0.00000 -0.00004 -0.00004 1.82398 A55 1.82386 0.00000 0.00000 0.00012 0.00012 1.82398 D1 -1.13874 0.00000 0.00000 -0.00009 -0.00009 -1.13883 D2 -2.99630 0.00000 0.00000 0.00001 0.00001 -2.99629 D3 0.60087 0.00000 0.00000 0.00005 0.00005 0.60092 D4 1.76007 0.00000 0.00000 -0.00014 -0.00014 1.75993 D5 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09753 D6 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D9 -2.90010 0.00000 0.00000 0.00007 0.00007 -2.90002 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25622 D12 0.98647 0.00000 0.00000 0.00005 0.00005 0.98652 D13 3.02073 0.00000 0.00000 0.00007 0.00007 3.02080 D14 0.87098 0.00000 0.00000 0.00005 0.00005 0.87102 D15 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D16 -1.13520 0.00000 0.00000 0.00006 0.00006 -1.13514 D17 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D18 -1.13280 0.00000 0.00000 0.00005 0.00005 -1.13274 D19 0.90146 0.00000 0.00000 0.00008 0.00008 0.90154 D20 -0.56899 0.00000 0.00000 -0.00022 -0.00022 -0.56920 D21 -2.74979 0.00000 0.00000 -0.00025 -0.00025 -2.75003 D22 1.53622 0.00000 0.00000 -0.00025 -0.00025 1.53598 D23 1.22233 0.00000 0.00000 -0.00014 -0.00014 1.22219 D24 -0.95847 0.00000 0.00000 -0.00017 -0.00017 -0.95864 D25 -2.95564 0.00000 0.00000 -0.00017 -0.00017 -2.95581 D26 3.01218 0.00000 0.00000 -0.00017 -0.00017 3.01200 D27 0.83138 0.00000 0.00000 -0.00020 -0.00020 0.83118 D28 -1.16580 0.00000 0.00000 -0.00020 -0.00020 -1.16600 D29 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D30 -1.75991 0.00000 0.00000 -0.00002 -0.00002 -1.75993 D31 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D32 0.09755 0.00000 0.00000 -0.00002 -0.00002 0.09754 D33 -0.60098 0.00000 0.00000 0.00005 0.00005 -0.60093 D34 2.78341 0.00000 0.00000 0.00009 0.00009 2.78350 D35 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D36 1.25619 0.00000 0.00000 0.00002 0.00002 1.25621 D37 -3.02082 0.00000 0.00000 0.00001 0.00001 -3.02080 D38 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D39 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87103 D40 1.13510 0.00000 0.00000 0.00004 0.00004 1.13514 D41 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D42 -2.90775 0.00000 0.00000 0.00004 0.00004 -2.90771 D43 -0.90158 0.00000 0.00000 0.00003 0.00003 -0.90154 D44 2.75027 0.00000 0.00000 -0.00024 -0.00024 2.75004 D45 -1.53573 0.00000 0.00000 -0.00024 -0.00024 -1.53597 D46 0.56943 0.00000 0.00000 -0.00022 -0.00022 0.56921 D47 0.95878 0.00000 0.00000 -0.00014 -0.00014 0.95864 D48 2.95596 0.00000 0.00000 -0.00015 -0.00015 2.95582 D49 -1.22207 0.00000 0.00000 -0.00012 -0.00012 -1.22219 D50 -0.83103 0.00000 0.00000 -0.00014 -0.00014 -0.83118 D51 1.16615 0.00000 0.00000 -0.00015 -0.00015 1.16600 D52 -3.01188 0.00000 0.00000 -0.00013 -0.00013 -3.01200 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D55 2.00972 0.00000 0.00000 0.00003 0.00003 2.00976 D56 1.76581 0.00000 0.00000 -0.00003 -0.00003 1.76578 D57 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D58 -2.50767 0.00000 0.00000 0.00002 0.00002 -2.50765 D59 -2.00971 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D60 2.50761 0.00000 0.00000 0.00004 0.00004 2.50764 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -1.90999 0.00000 0.00000 -0.00002 -0.00002 -1.91001 D63 2.69580 0.00000 0.00000 0.00000 0.00000 2.69580 D64 0.09891 0.00000 0.00000 0.00001 0.00001 0.09892 D65 1.91003 0.00000 0.00000 -0.00003 -0.00003 1.91001 D66 -0.09890 0.00000 0.00000 -0.00003 -0.00003 -0.09893 D67 -2.69573 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D68 -1.77110 0.00000 0.00000 -0.00013 -0.00013 -1.77124 D69 2.49240 0.00000 0.00000 -0.00016 -0.00016 2.49224 D70 0.42049 0.00000 0.00000 -0.00017 -0.00017 0.42032 D71 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D72 2.15966 0.00000 0.00000 0.00033 0.00033 2.15999 D73 -2.08951 0.00000 0.00000 0.00033 0.00033 -2.08919 D74 -2.16032 0.00000 0.00000 0.00032 0.00032 -2.16000 D75 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D76 2.03363 0.00000 0.00000 0.00038 0.00038 2.03401 D77 2.08886 0.00000 0.00000 0.00032 0.00032 2.08918 D78 -2.03439 0.00000 0.00000 0.00037 0.00037 -2.03402 D79 -0.00038 0.00000 0.00000 0.00037 0.00037 0.00000 D80 -0.45446 0.00000 0.00000 0.00003 0.00003 -0.45443 D81 1.26759 0.00000 0.00000 0.00018 0.00018 1.26777 D82 1.77152 0.00000 0.00000 -0.00028 -0.00028 1.77124 D83 -0.42000 0.00000 0.00000 -0.00031 -0.00031 -0.42031 D84 -2.49192 0.00000 0.00000 -0.00031 -0.00031 -2.49223 D85 0.45425 0.00000 0.00000 0.00017 0.00017 0.45443 D86 -1.26807 0.00000 0.00000 0.00030 0.00030 -1.26777 D87 -0.15836 0.00000 0.00000 -0.00003 -0.00003 -0.15839 D88 1.92724 0.00000 0.00000 -0.00003 -0.00003 1.92720 D89 -2.24088 0.00000 0.00000 -0.00003 -0.00003 -2.24092 D90 0.15835 0.00000 0.00000 0.00004 0.00004 0.15839 D91 -1.92724 0.00000 0.00000 0.00004 0.00004 -1.92720 D92 2.24087 0.00000 0.00000 0.00004 0.00004 2.24092 D93 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D94 -0.48230 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D95 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D96 1.57648 0.00000 0.00000 -0.00002 -0.00002 1.57646 D97 2.59451 0.00000 0.00000 0.00001 0.00001 2.59452 D98 -2.59450 0.00000 0.00000 -0.00002 -0.00002 -2.59452 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.635227D-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) 2.3157 -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) 2.3155 -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(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,20) 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) 2.3502 -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) 2.3499 -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) 118.4544 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2855 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7792 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9687 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2216 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.253 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6559 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7163 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5329 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9722 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2228 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2485 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.649 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7277 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5325 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4535 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7791 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2863 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4733 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8151 -DE/DX = 0.0 ! ! A21 A(2,7,19) 106.889 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1134 -DE/DX = 0.0 ! ! A23 A(8,7,19) 114.2779 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9919 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8175 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4756 -DE/DX = 0.0 ! ! A27 A(3,9,20) 106.8861 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1113 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.993 -DE/DX = 0.0 ! ! A30 A(10,9,20) 114.2774 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4941 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6832 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7312 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6695 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6644 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2788 -DE/DX = 0.0 ! ! A37 A(13,14,22) 123.5048 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7299 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4899 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6879 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6655 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2795 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6688 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.5195 -DE/DX = 0.0 ! ! A45 A(7,19,21) 106.8825 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.8821 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3904 -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) 60.4796 -DE/DX = 0.0 ! ! A54 A(14,22,21) 104.5091 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.4997 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2451 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6755 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4274 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8448 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5857 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4828 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1601 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1633 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0021 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9796 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5205 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 173.0749 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9034 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4035 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.0421 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5955 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9044 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 51.65 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6006 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5511 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0192 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0342 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9162 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3459 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.585 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6345 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.7952 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2533 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8355 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6781 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5894 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4337 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4776 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5246 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9746 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -173.08 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4079 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9088 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.0367 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.8989 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.6019 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -51.6565 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5791 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.9907 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6259 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.934 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3642 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0192 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6146 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8155 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5678 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0012 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1756 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 115.1487 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1737 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.003 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -143.6787 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -115.148 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 143.6752 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0005 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -109.4343 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 154.4579 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 5.6672 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 109.4368 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -5.6665 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -154.4542 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -101.4768 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 142.8037 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 24.0921 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0161 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7393 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7204 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7772 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0218 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5185 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.6826 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.562 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0217 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -26.0385 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 72.6273 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 101.5007 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -24.0641 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -142.7767 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 26.0267 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -72.655 -DE/DX = 0.0 ! ! D87 D(7,19,21,20) -9.0733 -DE/DX = 0.0 ! ! D88 D(7,19,21,22) 110.4224 -DE/DX = 0.0 ! ! D89 D(7,19,21,23) -128.3932 -DE/DX = 0.0 ! ! D90 D(9,20,21,19) 9.0729 -DE/DX = 0.0 ! ! D91 D(9,20,21,22) -110.4229 -DE/DX = 0.0 ! ! D92 D(9,20,21,23) 128.3927 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) -90.3252 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) -27.6339 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) 27.6341 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) 90.3254 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.6545 -DE/DX = 0.0 ! ! 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THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 9 minutes 36.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:43:22 2018.