Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14268. 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 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exerc ise 2\Exo TS B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.36151 -0.00045 0.35897 C 0.62818 0.70093 -0.99566 C 0.62822 -0.69993 -0.99658 H 2.21875 -0.00113 1.44722 H 0.36846 1.41742 -1.75163 H 0.36748 -1.41574 -1.75277 H 3.4034 -0.00036 0.01187 O 1.69729 -1.16509 -0.19947 O 1.69753 1.16495 -0.19804 C -2.02324 0.70388 -0.70226 C -2.02383 -0.70243 -0.7028 C -1.0949 -1.35484 0.1005 C -0.7032 -0.77124 1.43401 C -0.70309 0.76973 1.4348 C -1.09352 1.35479 0.10149 H -2.61772 1.24955 -1.42808 H -2.61876 -1.24699 -1.4291 H -0.93586 -2.42869 0.00706 H -1.42147 -1.14336 2.19427 H -1.42217 1.14113 2.19466 H -0.93392 2.42867 0.00926 H 0.28816 1.15937 1.74229 H 0.28834 -1.16132 1.7401 Add virtual bond connecting atoms C12 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H4 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H4 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4523 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0735 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.1437 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4123 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.1451 calculate D2E/DX2 analytically ! ! R12 R(4,22) 2.2718 calculate D2E/DX2 analytically ! ! R13 R(4,23) 2.2712 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4063 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3906 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5074 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.541 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5075 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.1101 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.8996 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7388 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7412 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2049 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2074 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6725 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8358 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2002 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 107.7804 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.1982 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 87.8529 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 102.6405 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8604 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2086 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.7547 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.213 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 87.7981 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 102.6409 calculate D2E/DX2 analytically ! ! A19 A(1,4,22) 103.8281 calculate D2E/DX2 analytically ! ! A20 A(1,4,23) 103.8116 calculate D2E/DX2 analytically ! ! A21 A(22,4,23) 61.4386 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4025 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4032 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 117.9395 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 120.1507 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 121.1551 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 117.9465 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 120.1467 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 121.153 calculate D2E/DX2 analytically ! ! A30 A(3,12,11) 95.6194 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 97.2097 calculate D2E/DX2 analytically ! ! A32 A(3,12,18) 98.0355 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.1956 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 120.6862 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 114.804 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.8071 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 107.9345 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 109.9027 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 109.5668 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 110.5894 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.7631 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.8077 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 109.5641 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 110.5904 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 107.9266 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 109.9075 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.7672 calculate D2E/DX2 analytically ! ! A48 A(2,15,10) 95.6453 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 97.2548 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 98.0275 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.1768 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 120.6836 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 114.7994 calculate D2E/DX2 analytically ! ! A54 A(4,22,14) 122.9762 calculate D2E/DX2 analytically ! ! A55 A(4,23,13) 123.0144 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,22) 148.2609 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,23) -148.2596 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,22) -89.6349 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,23) -26.1555 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,22) 26.1516 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,23) 89.631 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 113.8411 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -119.4954 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -3.2732 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -113.8328 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 119.5003 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 3.2799 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) -0.0888 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 145.6671 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) -103.5463 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -145.7447 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0112 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) 110.7978 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,6) 103.4605 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,8) -110.7836 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,12) 0.003 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -2.08 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -155.2824 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,1) 112.0926 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,10) -58.2649 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,14) 63.1869 calculate D2E/DX2 analytically ! ! D27 D(3,2,15,21) 179.608 calculate D2E/DX2 analytically ! ! D28 D(5,2,15,10) 75.2802 calculate D2E/DX2 analytically ! ! D29 D(5,2,15,14) -163.268 calculate D2E/DX2 analytically ! ! D30 D(5,2,15,21) -46.8469 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,10) -173.4703 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,14) -52.0186 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,21) 64.4025 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 2.0622 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 155.3467 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) -112.0849 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,11) 58.2568 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,13) -63.2001 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,18) -179.6177 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,11) -75.2861 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,13) 163.257 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,18) 46.8394 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,11) 173.4616 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,13) 52.0047 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,18) -64.4129 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,14) 69.251 calculate D2E/DX2 analytically ! ! D47 D(23,4,22,14) -29.1404 calculate D2E/DX2 analytically ! ! D48 D(1,4,23,13) -69.3098 calculate D2E/DX2 analytically ! ! D49 D(22,4,23,13) 29.109 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) 0.0086 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) -170.1623 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) 170.174 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) 0.0032 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,2) 66.4721 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) -35.3147 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) 169.2885 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,2) -103.5896 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) 154.6236 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) -0.7732 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,3) -66.4446 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) 35.2772 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) -169.2549 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,3) 103.6224 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) -154.6558 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) 0.8121 calculate D2E/DX2 analytically ! ! D66 D(3,12,13,14) 67.2442 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,19) -171.5599 calculate D2E/DX2 analytically ! ! D68 D(3,12,13,23) -56.6716 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) -33.5807 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 87.6152 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -157.4964 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) 169.5825 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -69.2216 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 45.6667 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) -0.0516 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 120.2006 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -123.5954 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -120.3154 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) -0.0631 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.1409 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 123.4847 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.263 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) -0.0591 calculate D2E/DX2 analytically ! ! D84 D(12,13,23,4) 98.6862 calculate D2E/DX2 analytically ! ! D85 D(14,13,23,4) -26.5109 calculate D2E/DX2 analytically ! ! D86 D(19,13,23,4) -145.0513 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,2) -67.2127 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) 33.666 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) -169.5636 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,2) 171.5998 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -87.5215 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 69.2489 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,2) 56.7083 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 157.5871 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -45.6425 calculate D2E/DX2 analytically ! ! D96 D(13,14,22,4) 26.5879 calculate D2E/DX2 analytically ! ! D97 D(15,14,22,4) -98.6142 calculate D2E/DX2 analytically ! ! D98 D(20,14,22,4) 145.128 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361511 -0.000450 0.358974 2 6 0 0.628177 0.700932 -0.995655 3 6 0 0.628217 -0.699931 -0.996577 4 1 0 2.218745 -0.001125 1.447215 5 1 0 0.368459 1.417415 -1.751634 6 1 0 0.367481 -1.415741 -1.752767 7 1 0 3.403403 -0.000363 0.011865 8 8 0 1.697291 -1.165092 -0.199473 9 8 0 1.697527 1.164949 -0.198039 10 6 0 -2.023238 0.703882 -0.702261 11 6 0 -2.023830 -0.702433 -0.702795 12 6 0 -1.094895 -1.354844 0.100503 13 6 0 -0.703199 -0.771236 1.434013 14 6 0 -0.703094 0.769726 1.434800 15 6 0 -1.093522 1.354786 0.101489 16 1 0 -2.617716 1.249548 -1.428075 17 1 0 -2.618760 -1.246990 -1.429097 18 1 0 -0.935861 -2.428685 0.007057 19 1 0 -1.421467 -1.143362 2.194270 20 1 0 -1.422165 1.141128 2.194663 21 1 0 -0.933919 2.428670 0.009261 22 1 0 0.288157 1.159374 1.742294 23 1 0 0.288341 -1.161322 1.740095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308983 0.000000 3 C 2.308918 1.400863 0.000000 4 H 1.097566 2.998400 2.998371 0.000000 5 H 3.230675 1.073455 2.262905 3.958339 0.000000 6 H 3.230891 2.263070 1.073401 3.958308 2.833156 7 H 1.098191 3.034599 3.034470 1.861087 3.785619 8 O 1.452392 2.293241 1.412327 2.082862 3.293075 9 O 1.452341 1.412449 2.293221 2.082848 2.060053 10 C 4.565997 2.667600 3.014552 4.807463 2.707495 11 C 4.566328 3.014688 2.668270 4.807683 3.364055 12 C 3.721281 2.897715 2.145136 3.824447 3.641049 13 C 3.338003 3.137376 2.772277 3.021755 4.010859 14 C 3.338020 2.772026 3.137495 3.021839 3.423608 15 C 3.720244 2.143711 2.896894 3.823687 2.361223 16 H 5.435875 3.320209 3.810871 5.763925 3.008340 17 H 5.436374 3.811151 3.321025 5.764270 4.015789 18 H 4.110089 3.639526 2.538151 4.233042 4.425690 19 H 4.357233 4.216406 3.818290 3.887665 5.033048 20 H 4.357655 3.817827 4.216346 3.888399 4.342341 21 H 4.108866 2.536746 3.638698 4.232128 2.412380 22 H 2.749102 2.796810 3.327773 2.271783 3.504364 23 H 2.748300 3.326831 2.796028 2.271188 4.341483 6 7 8 9 10 6 H 0.000000 7 H 3.786033 0.000000 8 O 2.060083 2.076554 0.000000 9 O 3.293351 2.076542 2.330041 0.000000 10 C 3.363317 5.518548 4.193828 3.782977 0.000000 11 C 2.707327 5.518922 3.783402 4.194090 1.406315 12 C 2.361538 4.698634 2.814657 3.773076 2.396790 13 C 3.423056 4.413721 2.930145 3.489397 2.912412 14 C 4.010359 4.413740 3.489444 2.930076 2.512796 15 C 3.639865 4.697531 3.772135 2.813487 1.390706 16 H 4.015046 6.315820 5.095021 4.487925 1.085339 17 H 3.008467 6.316399 4.488539 5.095418 2.165373 18 H 2.412827 4.972523 2.927936 4.459933 3.390943 19 H 4.342076 5.417445 3.931556 4.558461 3.487740 20 H 5.032158 5.417907 4.558678 3.931675 2.990759 21 H 4.424690 4.971174 4.458919 2.926512 2.160503 22 H 4.342000 3.747550 3.340548 2.398176 3.394977 23 H 3.503010 3.746761 2.397306 3.339716 3.845450 11 12 13 14 15 11 C 0.000000 12 C 1.390629 0.000000 13 C 2.512916 1.507406 0.000000 14 C 2.912200 2.539223 1.540962 0.000000 15 C 2.396768 2.709631 2.539280 1.507464 0.000000 16 H 2.165401 3.382069 3.992554 3.477364 2.161899 17 H 1.085356 2.161822 3.477516 3.992346 3.382053 18 H 2.160443 1.089568 2.199425 3.510337 3.787932 19 H 2.991696 2.129609 1.110125 2.180083 3.275366 20 H 3.486543 3.274521 2.180054 1.110133 2.129562 21 H 3.390979 3.788036 3.510349 2.199440 1.089590 22 H 3.845786 3.305995 2.192049 1.108583 2.153941 23 H 3.394764 2.153846 1.108605 2.192053 3.305355 16 17 18 19 20 16 H 0.000000 17 H 2.496538 0.000000 18 H 4.291578 2.508205 0.000000 19 H 4.503156 3.817465 2.582977 0.000000 20 H 3.816455 4.501842 4.214935 2.284490 0.000000 21 H 2.508273 4.291624 4.857356 4.215611 2.583047 22 H 4.301566 4.929348 4.169345 2.903393 1.769229 23 H 4.928972 4.301436 2.471498 1.769192 2.904090 21 22 23 21 H 0.000000 22 H 2.471434 0.000000 23 H 4.168663 2.320697 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 2.361511 -0.000450 0.358974 2 6 0 0.628177 0.700932 -0.995655 3 6 0 0.628217 -0.699931 -0.996577 4 1 0 2.218745 -0.001125 1.447215 5 1 0 0.368459 1.417415 -1.751634 6 1 0 0.367481 -1.415741 -1.752767 7 1 0 3.403403 -0.000363 0.011865 8 8 0 1.697291 -1.165092 -0.199473 9 8 0 1.697527 1.164949 -0.198039 10 6 0 -2.023238 0.703882 -0.702261 11 6 0 -2.023830 -0.702433 -0.702795 12 6 0 -1.094895 -1.354844 0.100503 13 6 0 -0.703199 -0.771236 1.434013 14 6 0 -0.703094 0.769726 1.434800 15 6 0 -1.093522 1.354786 0.101489 16 1 0 -2.617716 1.249548 -1.428075 17 1 0 -2.618760 -1.246990 -1.429097 18 1 0 -0.935861 -2.428685 0.007057 19 1 0 -1.421467 -1.143362 2.194270 20 1 0 -1.422165 1.141128 2.194663 21 1 0 -0.933919 2.428670 0.009261 22 1 0 0.288157 1.159374 1.742294 23 1 0 0.288341 -1.161322 1.740095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001180 1.0977580 1.0231216 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.462608957621 -0.000850232405 0.678362617963 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 4.462608957621 -0.000850232405 0.678362617963 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 4.462608957621 -0.000850232405 0.678362617963 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.462608957621 -0.000850232405 0.678362617963 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.187082392150 1.324569640751 -1.881515203702 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.187082392150 1.324569640751 -1.881515203702 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.187082392150 1.324569640751 -1.881515203702 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.187082392150 1.324569640751 -1.881515203702 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.187157998474 -1.322677778941 -1.883257531196 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.187157998474 -1.322677778941 -1.883257531196 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.187157998474 -1.322677778941 -1.883257531196 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.187157998474 -1.322677778941 -1.883257531196 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.192820316541 -0.002125799305 2.734840074540 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.192820316541 -0.002125799305 2.734840074540 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.696286491532 2.678526286416 -3.310108475915 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.696286491532 2.678526286416 -3.310108475915 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.694438374319 -2.675362645338 -3.312249535623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.694438374319 -2.675362645338 -3.312249535623 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.431499497664 -0.000685813380 0.022421669703 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.431499497664 -0.000685813380 0.022421669703 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.207415080001 -2.201704663454 -0.376949271769 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 O8 Shell 22 SP 3 bf 55 - 58 3.207415080001 -2.201704663454 -0.376949271769 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 O8 Shell 23 SP 1 bf 59 - 62 3.207415080001 -2.201704663454 -0.376949271769 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.207415080001 -2.201704663454 -0.376949271769 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.207861026628 2.201434704944 -0.374239404494 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 O9 Shell 26 SP 3 bf 70 - 73 3.207861026628 2.201434704944 -0.374239404494 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 O9 Shell 27 SP 1 bf 74 - 77 3.207861026628 2.201434704944 -0.374239404494 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.207861026628 2.201434704944 -0.374239404494 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.823365822511 1.330144300140 -1.327080894670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.823365822511 1.330144300140 -1.327080894670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.823365822511 1.330144300140 -1.327080894670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.823365822511 1.330144300140 -1.327080894670 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.824484523036 -1.327405906437 -1.328090008425 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.824484523036 -1.327405906437 -1.328090008425 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.824484523036 -1.327405906437 -1.328090008425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.824484523036 -1.327405906437 -1.328090008425 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.069051769736 -2.560284011061 0.189923214670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -2.069051769736 -2.560284011061 0.189923214670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -2.069051769736 -2.560284011061 0.189923214670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.069051769736 -2.560284011061 0.189923214670 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.328853609588 -1.457424717269 2.709891910134 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 42 SP 3 bf 130 - 133 -1.328853609588 -1.457424717269 2.709891910134 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 43 SP 1 bf 134 - 137 -1.328853609588 -1.457424717269 2.709891910134 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.328853609588 -1.457424717269 2.709891910134 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.328655207351 1.454571443917 2.711379124601 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 C14 Shell 46 SP 3 bf 145 - 148 -1.328655207351 1.454571443917 2.711379124601 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 C14 Shell 47 SP 1 bf 149 - 152 -1.328655207351 1.454571443917 2.711379124601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.328655207351 1.454571443917 2.711379124601 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.066457209178 2.560174610407 0.191786484637 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.066457209178 2.560174610407 0.191786484637 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.066457209178 2.560174610407 0.191786484637 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.066457209178 2.560174610407 0.191786484637 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -4.946766441267 2.361303592834 -2.698670578084 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -4.946766441267 2.361303592834 -2.698670578084 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -4.948739284557 -2.356469507521 -2.700601878192 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -4.948739284557 -2.356469507521 -2.700601878192 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.768521050674 -4.589549409363 0.013335866456 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.768521050674 -4.589549409363 0.013335866456 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -2.686183415014 -2.160640953054 4.146569430743 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -2.686183415014 -2.160640953054 4.146569430743 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -2.687502472032 2.156419500253 4.147312093114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -2.687502472032 2.156419500253 4.147312093114 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.764851262436 4.589521270863 0.017500822853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.764851262436 4.589521270863 0.017500822853 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.544537706792 2.190899464370 3.292458572106 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 0.544537706792 2.190899464370 3.292458572106 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.544885445025 -2.194580413311 3.288303064340 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 0.544885445025 -2.194580413311 3.288303064340 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 660.4881289383 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=164757868. 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) = -500.481870640 A.U. after 15 cycles NFock= 15 Conv=0.49D-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= 1.56D-01 2.26D-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= 3.26D-02 4.27D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-06 2.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.30D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 383 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 -- -19.17046 -19.17041 -10.29326 -10.24125 -10.24072 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18050 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40647 -0.39956 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35578 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18389 Alpha virt. eigenvalues -- 0.00075 0.01773 0.08053 0.10704 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12598 0.13278 0.14452 0.14638 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22875 0.23537 0.24293 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31384 0.32788 0.35848 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49324 0.51332 0.52269 Alpha virt. eigenvalues -- 0.54235 0.54441 0.55283 0.56182 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64623 0.67781 Alpha virt. eigenvalues -- 0.68828 0.70863 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80766 0.81614 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85164 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91399 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95260 1.00794 1.01482 1.02675 Alpha virt. eigenvalues -- 1.03799 1.09768 1.09869 1.12963 1.18743 Alpha virt. eigenvalues -- 1.18864 1.22327 1.23672 1.28180 1.29231 Alpha virt. eigenvalues -- 1.37841 1.37967 1.42831 1.44447 1.45101 Alpha virt. eigenvalues -- 1.48260 1.50279 1.51870 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64711 1.66557 1.71388 1.73665 1.77202 Alpha virt. eigenvalues -- 1.77558 1.79561 1.85591 1.86279 1.89941 Alpha virt. eigenvalues -- 1.91561 1.93143 1.96923 1.98779 1.99397 Alpha virt. eigenvalues -- 2.00536 2.02754 2.03240 2.05751 2.10419 Alpha virt. eigenvalues -- 2.12862 2.15879 2.16380 2.21804 2.24011 Alpha virt. eigenvalues -- 2.25828 2.27020 2.30437 2.31426 2.32075 Alpha virt. eigenvalues -- 2.38543 2.40983 2.41150 2.44514 2.45768 Alpha virt. eigenvalues -- 2.48405 2.52545 2.54764 2.59561 2.62920 Alpha virt. eigenvalues -- 2.67330 2.69128 2.69856 2.70415 2.73702 Alpha virt. eigenvalues -- 2.75653 2.83399 2.84917 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11852 3.14239 4.01454 4.14535 4.14963 Alpha virt. eigenvalues -- 4.25177 4.27631 4.37384 4.41237 4.46797 Alpha virt. eigenvalues -- 4.51206 4.67797 4.94096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17046 -19.17041 -10.29326 -10.24125 -10.24072 1 1 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 2 2S 0.00018 0.00019 0.04855 -0.00060 -0.00001 3 2PX -0.00012 -0.00012 -0.00076 -0.00006 0.00000 4 2PY -0.00029 0.00026 0.00000 0.00000 0.00013 5 2PZ -0.00012 -0.00013 -0.00052 -0.00005 0.00000 6 3S -0.00189 -0.00204 -0.01409 0.00255 0.00004 7 3PX 0.00034 0.00037 0.00090 -0.00117 -0.00002 8 3PY 0.00077 -0.00071 0.00000 0.00000 0.00010 9 3PZ 0.00032 0.00034 0.00027 -0.00089 -0.00001 10 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 11 4YY 0.00030 0.00032 -0.00878 -0.00001 0.00000 12 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 13 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 14 4XZ 0.00008 0.00008 -0.00003 0.00022 0.00000 15 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 16 2 C 1S 0.00000 0.00001 -0.00014 0.71203 -0.69237 17 2S 0.00007 0.00026 -0.00042 0.03521 -0.03543 18 2PX -0.00005 0.00025 0.00001 0.00033 -0.00026 19 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 20 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00071 21 3S 0.00024 -0.00215 0.00097 -0.00827 0.02190 22 3PX 0.00042 -0.00097 0.00065 0.00010 0.00052 23 3PY 0.00002 -0.00071 -0.00051 -0.00058 -0.00573 24 3PZ 0.00039 -0.00082 0.00075 -0.00119 0.00432 25 4XX -0.00004 0.00014 0.00006 -0.00644 0.00597 26 4YY -0.00010 0.00009 -0.00004 -0.00646 0.00562 27 4ZZ -0.00003 0.00007 -0.00005 -0.00639 0.00587 28 4XY 0.00002 0.00009 -0.00004 0.00008 0.00006 29 4XZ -0.00002 0.00009 0.00016 0.00016 -0.00012 30 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 31 3 C 1S 0.00001 0.00000 -0.00014 0.69199 0.71240 32 2S 0.00025 0.00009 -0.00042 0.03419 0.03641 33 2PX 0.00025 -0.00003 0.00001 0.00033 0.00027 34 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 35 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00073 36 3S -0.00216 0.00007 0.00097 -0.00763 -0.02212 37 3PX -0.00099 0.00034 0.00065 0.00012 -0.00052 38 3PY 0.00071 0.00004 0.00051 0.00074 -0.00571 39 3PZ -0.00084 0.00033 0.00076 -0.00106 -0.00436 40 4XX 0.00014 -0.00002 0.00006 -0.00627 -0.00616 41 4YY 0.00010 -0.00009 -0.00004 -0.00630 -0.00581 42 4ZZ 0.00007 -0.00002 -0.00005 -0.00622 -0.00605 43 4XY -0.00009 -0.00002 0.00004 -0.00008 0.00005 44 4XZ 0.00009 -0.00002 0.00016 0.00016 0.00012 45 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00002 46 4 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 47 2S 0.00015 0.00016 0.00274 0.00000 0.00000 48 5 H 1S 0.00005 0.00012 0.00006 -0.00023 0.00016 49 2S 0.00009 0.00008 0.00033 0.00146 -0.00015 50 6 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 51 2S 0.00007 0.00009 0.00033 0.00145 0.00019 52 7 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 53 2S 0.00008 0.00008 0.00246 0.00002 0.00000 54 8 O 1S 0.99197 0.03833 -0.00008 -0.00005 -0.00016 55 2S 0.02569 0.00106 -0.00007 -0.00002 -0.00050 56 2PX -0.00020 -0.00001 -0.00008 0.00008 0.00004 57 2PY 0.00086 0.00002 0.00000 0.00003 -0.00003 58 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 59 3S 0.01306 0.00033 0.00166 0.00063 0.00467 60 3PX -0.00040 0.00009 0.00058 -0.00049 -0.00093 61 3PY 0.00036 0.00010 -0.00011 -0.00053 0.00056 62 3PZ -0.00014 0.00001 0.00044 -0.00018 -0.00018 63 4XX -0.00821 -0.00029 -0.00017 -0.00019 -0.00038 64 4YY -0.00829 -0.00035 -0.00050 -0.00006 -0.00044 65 4ZZ -0.00821 -0.00028 -0.00007 -0.00014 -0.00042 66 4XY -0.00002 0.00001 -0.00018 0.00006 0.00013 67 4XZ -0.00004 -0.00002 -0.00018 -0.00028 -0.00034 68 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 69 9 O 1S -0.03831 0.99197 -0.00008 -0.00005 0.00016 70 2S -0.00092 0.02570 -0.00007 -0.00003 0.00049 71 2PX 0.00001 -0.00020 -0.00008 0.00008 -0.00004 72 2PY 0.00004 -0.00086 0.00000 -0.00003 -0.00003 73 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 74 3S -0.00068 0.01304 0.00167 0.00077 -0.00465 75 3PX 0.00012 -0.00039 0.00058 -0.00051 0.00092 76 3PY -0.00007 -0.00037 0.00011 0.00052 0.00057 77 3PZ 0.00002 -0.00014 0.00044 -0.00018 0.00017 78 4XX 0.00034 -0.00820 -0.00017 -0.00020 0.00037 79 4YY 0.00029 -0.00829 -0.00050 -0.00007 0.00044 80 4ZZ 0.00035 -0.00820 -0.00007 -0.00016 0.00042 81 4XY -0.00001 0.00001 0.00018 -0.00007 0.00013 82 4XZ -0.00002 -0.00005 -0.00018 -0.00029 0.00034 83 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 84 10 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 85 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 86 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 87 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 88 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 89 3S 0.00050 -0.00134 0.00029 0.00045 0.00134 90 3PX 0.00026 -0.00054 0.00030 0.00003 0.00070 91 3PY -0.00024 0.00004 -0.00026 0.00012 -0.00044 92 3PZ 0.00020 -0.00032 0.00022 -0.00008 0.00075 93 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 94 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 95 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 96 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00000 97 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 98 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 99 11 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 100 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 101 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 102 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 103 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 104 3S -0.00137 0.00040 0.00029 0.00049 -0.00133 105 3PX -0.00056 0.00021 0.00030 0.00005 -0.00070 106 3PY -0.00005 0.00024 0.00026 -0.00011 -0.00045 107 3PZ -0.00033 0.00017 0.00022 -0.00006 -0.00075 108 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 109 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 110 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 111 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 112 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 113 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 114 12 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 115 2S -0.00015 0.00003 0.00018 -0.00045 -0.00109 116 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 117 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 118 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 119 3S 0.00133 -0.00045 -0.00117 0.00180 0.00516 120 3PX -0.00024 -0.00010 -0.00025 0.00101 0.00112 121 3PY 0.00061 -0.00022 -0.00082 0.00042 0.00184 122 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 123 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00008 124 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 125 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 126 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 127 4XZ 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-0.00014 0.00014 147 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 148 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 149 3S 0.00073 -0.00019 0.00078 -0.00016 -0.00024 150 3PX 0.00012 0.00004 0.00010 0.00064 -0.00158 151 3PY -0.00019 0.00034 -0.00001 -0.00022 0.00097 152 3PZ -0.00035 0.00049 -0.00057 -0.00027 0.00039 153 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 154 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 155 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 156 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 157 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 158 4YZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 159 15 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 160 2S 0.00004 -0.00015 0.00018 -0.00048 0.00108 161 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 162 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 163 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 164 3S -0.00056 0.00129 -0.00118 0.00195 -0.00511 165 3PX -0.00009 -0.00024 -0.00025 0.00104 -0.00109 166 3PY 0.00027 -0.00059 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103 2PZ 0.67726 104 3S 0.50062 105 3PX 0.30137 106 3PY 0.20189 107 3PZ 0.31648 108 4XX -0.00998 109 4YY 0.00139 110 4ZZ -0.00732 111 4XY 0.00900 112 4XZ 0.00562 113 4YZ 0.00981 114 12 C 1S 1.99281 115 2S 0.70142 116 2PX 0.62539 117 2PY 0.72169 118 2PZ 0.68158 119 3S 0.60316 120 3PX 0.30472 121 3PY 0.25713 122 3PZ 0.25876 123 4XX -0.01401 124 4YY 0.01101 125 4ZZ -0.00501 126 4XY 0.00445 127 4XZ 0.00747 128 4YZ 0.00652 129 13 C 1S 1.99221 130 2S 0.68102 131 2PX 0.71909 132 2PY 0.68985 133 2PZ 0.69612 134 3S 0.58733 135 3PX 0.33867 136 3PY 0.26392 137 3PZ 0.28326 138 4XX 0.00486 139 4YY -0.00227 140 4ZZ -0.00063 141 4XY 0.00703 142 4XZ 0.00957 143 4YZ 0.00772 144 14 C 1S 1.99221 145 2S 0.68103 146 2PX 0.71910 147 2PY 0.68985 148 2PZ 0.69610 149 3S 0.58730 150 3PX 0.33865 151 3PY 0.26386 152 3PZ 0.28328 153 4XX 0.00486 154 4YY -0.00227 155 4ZZ -0.00064 156 4XY 0.00702 157 4XZ 0.00958 158 4YZ 0.00772 159 15 C 1S 1.99281 160 2S 0.70140 161 2PX 0.62547 162 2PY 0.72164 163 2PZ 0.68155 164 3S 0.60327 165 3PX 0.30453 166 3PY 0.25724 167 3PZ 0.25872 168 4XX -0.01399 169 4YY 0.01100 170 4ZZ -0.00501 171 4XY 0.00445 172 4XZ 0.00748 173 4YZ 0.00652 174 16 H 1S 0.53332 175 2S 0.35120 176 17 H 1S 0.53332 177 2S 0.35119 178 18 H 1S 0.53365 179 2S 0.33922 180 19 H 1S 0.52594 181 2S 0.33049 182 20 H 1S 0.52594 183 2S 0.33048 184 21 H 1S 0.53364 185 2S 0.33919 186 22 H 1S 0.52756 187 2S 0.32790 188 23 H 1S 0.52755 189 2S 0.32788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680540 -0.052131 -0.052115 0.357234 0.005571 0.005573 2 C -0.052131 4.956548 0.452934 0.005195 0.382452 -0.039909 3 C -0.052115 0.452934 4.956416 0.005198 -0.039905 0.382442 4 H 0.357234 0.005195 0.005198 0.641479 -0.000368 -0.000368 5 H 0.005571 0.382452 -0.039905 -0.000368 0.551330 -0.001044 6 H 0.005573 -0.039909 0.382442 -0.000368 -0.001044 0.551196 7 H 0.364827 0.003054 0.003052 -0.062044 0.000111 0.000111 8 O 0.246412 -0.032251 0.209214 -0.047727 0.002415 -0.037952 9 O 0.246454 0.209125 -0.032234 -0.047736 -0.037963 0.002415 10 C -0.000148 -0.034534 -0.033023 -0.000070 -0.006351 0.002526 11 C -0.000147 -0.032962 -0.034353 -0.000069 0.002516 -0.006340 12 C 0.000315 -0.011946 0.159057 0.000907 0.001797 -0.031298 13 C -0.000422 -0.018624 -0.009622 0.000559 0.000291 0.001363 14 C -0.000415 -0.009694 -0.018661 0.000552 0.001373 0.000293 15 C 0.000315 0.159261 -0.011962 0.000909 -0.031381 0.001795 16 H 0.000000 0.001182 -0.000002 0.000000 0.000554 0.000003 17 H 0.000000 -0.000001 0.001182 0.000000 0.000003 0.000551 18 H -0.000093 0.001865 -0.014259 0.000011 -0.000048 -0.001365 19 H -0.000022 0.000377 0.002674 0.000046 0.000006 -0.000098 20 H -0.000022 0.002677 0.000377 0.000046 -0.000098 0.000006 21 H -0.000094 -0.014302 0.001874 0.000011 -0.001376 -0.000049 22 H -0.000777 -0.012433 0.001399 -0.001629 0.000686 -0.000069 23 H -0.000779 0.001399 -0.012483 -0.001638 -0.000069 0.000688 7 8 9 10 11 12 1 C 0.364827 0.246412 0.246454 -0.000148 -0.000147 0.000315 2 C 0.003054 -0.032251 0.209125 -0.034534 -0.032962 -0.011946 3 C 0.003052 0.209214 -0.032234 -0.033023 -0.034353 0.159057 4 H -0.062044 -0.047727 -0.047736 -0.000070 -0.000069 0.000907 5 H 0.000111 0.002415 -0.037963 -0.006351 0.002516 0.001797 6 H 0.000111 -0.037952 0.002415 0.002526 -0.006340 -0.031298 7 H 0.610369 -0.037521 -0.037526 0.000013 0.000013 -0.000132 8 O -0.037521 8.238391 -0.040237 0.000994 0.001068 -0.021049 9 O -0.037526 -0.040237 8.238574 0.001076 0.000991 -0.000630 10 C 0.000013 0.000994 0.001076 4.926958 0.551183 -0.044513 11 C 0.000013 0.001068 0.000991 0.551183 4.926408 0.511465 12 C -0.000132 -0.021049 -0.000630 -0.044513 0.511465 5.029713 13 C 0.000098 -0.007182 0.001084 -0.030724 -0.021570 0.375317 14 C 0.000098 0.001090 -0.007155 -0.021548 -0.030715 -0.035384 15 C -0.000132 -0.000633 -0.021089 0.511218 -0.044471 -0.023850 16 H 0.000000 0.000002 -0.000032 0.368709 -0.050662 0.006254 17 H 0.000000 -0.000032 0.000002 -0.050684 0.368700 -0.053713 18 H 0.000001 0.001397 -0.000023 0.007152 -0.041435 0.363145 19 H -0.000002 0.000097 -0.000035 0.002110 -0.006105 -0.038354 20 H -0.000002 -0.000035 0.000097 -0.006120 0.002118 0.002044 21 H 0.000001 -0.000023 0.001401 -0.041426 0.007152 0.000207 22 H 0.000315 -0.000047 0.016337 0.003921 0.000942 0.001757 23 H 0.000317 0.016378 -0.000046 0.000944 0.003916 -0.034015 13 14 15 16 17 18 1 C -0.000422 -0.000415 0.000315 0.000000 0.000000 -0.000093 2 C -0.018624 -0.009694 0.159261 0.001182 -0.000001 0.001865 3 C -0.009622 -0.018661 -0.011962 -0.000002 0.001182 -0.014259 4 H 0.000559 0.000552 0.000909 0.000000 0.000000 0.000011 5 H 0.000291 0.001373 -0.031381 0.000554 0.000003 -0.000048 6 H 0.001363 0.000293 0.001795 0.000003 0.000551 -0.001365 7 H 0.000098 0.000098 -0.000132 0.000000 0.000000 0.000001 8 O -0.007182 0.001090 -0.000633 0.000002 -0.000032 0.001397 9 O 0.001084 -0.007155 -0.021089 -0.000032 0.000002 -0.000023 10 C -0.030724 -0.021548 0.511218 0.368709 -0.050684 0.007152 11 C -0.021570 -0.030715 -0.044471 -0.050662 0.368700 -0.041435 12 C 0.375317 -0.035384 -0.023850 0.006254 -0.053713 0.363145 13 C 5.061487 0.339189 -0.035357 -0.000187 0.005456 -0.050004 14 C 0.339189 5.061493 0.375262 0.005455 -0.000188 0.005445 15 C -0.035357 0.375262 5.029863 -0.053715 0.006255 0.000205 16 H -0.000187 0.005455 -0.053715 0.622225 -0.007451 -0.000137 17 H 0.005456 -0.000188 0.006255 -0.007451 0.622249 -0.007466 18 H -0.050004 0.005445 0.000205 -0.000137 -0.007466 0.610288 19 H 0.372532 -0.032929 0.002055 0.000006 -0.000043 -0.000812 20 H -0.032919 0.372516 -0.038350 -0.000043 0.000006 -0.000125 21 H 0.005444 -0.049993 0.363140 -0.007465 -0.000136 -0.000004 22 H -0.030481 0.352045 -0.034002 -0.000192 0.000016 -0.000175 23 H 0.352010 -0.030478 0.001748 0.000016 -0.000192 -0.000700 19 20 21 22 23 1 C -0.000022 -0.000022 -0.000094 -0.000777 -0.000779 2 C 0.000377 0.002677 -0.014302 -0.012433 0.001399 3 C 0.002674 0.000377 0.001874 0.001399 -0.012483 4 H 0.000046 0.000046 0.000011 -0.001629 -0.001638 5 H 0.000006 -0.000098 -0.001376 0.000686 -0.000069 6 H -0.000098 0.000006 -0.000049 -0.000069 0.000688 7 H -0.000002 -0.000002 0.000001 0.000315 0.000317 8 O 0.000097 -0.000035 -0.000023 -0.000047 0.016378 9 O -0.000035 0.000097 0.001401 0.016337 -0.000046 10 C 0.002110 -0.006120 -0.041426 0.003921 0.000944 11 C -0.006105 0.002118 0.007152 0.000942 0.003916 12 C -0.038354 0.002044 0.000207 0.001757 -0.034015 13 C 0.372532 -0.032919 0.005444 -0.030481 0.352010 14 C -0.032929 0.372516 -0.049993 0.352045 -0.030478 15 C 0.002055 -0.038350 0.363140 -0.034002 0.001748 16 H 0.000006 -0.000043 -0.007465 -0.000192 0.000016 17 H -0.000043 0.000006 -0.000136 0.000016 -0.000192 18 H -0.000812 -0.000125 -0.000004 -0.000175 -0.000700 19 H 0.604354 -0.013179 -0.000125 0.004660 -0.040787 20 H -0.013179 0.604329 -0.000811 -0.040765 0.004665 21 H -0.000125 -0.000811 0.610287 -0.000705 -0.000175 22 H 0.004660 -0.040765 -0.000705 0.608677 -0.014023 23 H -0.040787 0.004665 -0.000175 -0.014023 0.608739 Mulliken charges: 1 1 C 0.199927 2 C 0.082717 3 C 0.082801 4 H 0.149501 5 H 0.169499 6 H 0.169528 7 H 0.154982 8 O -0.492769 9 O -0.492850 10 C -0.107665 11 C -0.107642 12 C -0.157092 13 C -0.277737 14 C -0.277649 15 C -0.157083 16 H 0.115479 17 H 0.115484 18 H 0.127137 19 H 0.143574 20 H 0.143586 21 H 0.127166 22 H 0.144542 23 H 0.144565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504410 2 C 0.252216 3 C 0.252329 8 O -0.492769 9 O -0.492850 10 C 0.007814 11 C 0.007842 12 C -0.029956 13 C 0.010402 14 C 0.010478 15 C -0.029917 APT charges: 1 1 C -0.539868 2 C -0.365326 3 C -0.365173 4 H 0.319976 5 H 0.518029 6 H 0.517918 7 H 0.630606 8 O -0.345375 9 O -0.345537 10 C -0.484405 11 C -0.484213 12 C -0.592929 13 C -0.861201 14 C -0.861255 15 C -0.592981 16 H 0.584562 17 H 0.584600 18 H 0.460252 19 H 0.546157 20 H 0.546103 21 H 0.460217 22 H 0.335014 23 H 0.334830 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410714 2 C 0.152703 3 C 0.152745 8 O -0.345375 9 O -0.345537 10 C 0.100157 11 C 0.100387 12 C -0.132677 13 C 0.019785 14 C 0.019861 15 C -0.132764 Electronic spatial extent (au): = 1390.8865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3103 Y= -0.0002 Z= -0.2099 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8568 YY= -66.1588 ZZ= -61.7295 XY= -0.0009 XZ= 2.6013 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2751 YY= -1.5771 ZZ= 2.8521 XY= -0.0009 XZ= 2.6013 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8816 YYY= 0.0078 ZZZ= -2.9504 XYY= -5.2700 XXY= -0.0096 XXZ= 1.4946 XZZ= 3.9440 YZZ= -0.0033 YYZ= -5.0904 XYZ= -0.0075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6603 YYYY= -454.7178 ZZZZ= -407.1250 XXXY= -0.0162 XXXZ= 19.5307 YYYX= 0.0051 YYYZ= -0.0029 ZZZX= -0.3705 ZZZY= 0.0137 XXYY= -253.5625 XXZZ= -216.4407 YYZZ= -137.9480 XXYZ= -0.0114 YYXZ= 3.5044 ZZXY= 0.0056 N-N= 6.604881289383D+02 E-N=-2.486030093548D+03 KE= 4.958094488731D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170459 29.026892 2 O -19.170412 29.026907 3 O -10.293256 15.889667 4 O -10.241246 15.882513 5 O -10.240718 15.893944 6 O -10.188206 15.890441 7 O -10.188169 15.886045 8 O -10.180504 15.882656 9 O -10.180307 15.889292 10 O -10.166797 15.876195 11 O -10.166284 15.886100 12 O -1.088073 2.283557 13 O -0.999383 2.767638 14 O -0.835086 1.394706 15 O -0.760560 1.677573 16 O -0.734138 1.497451 17 O -0.732314 1.513671 18 O -0.641316 1.900749 19 O -0.612375 1.610948 20 O -0.599431 1.542297 21 O -0.587124 1.401554 22 O -0.527544 1.247137 23 O -0.511448 1.103928 24 O -0.493564 1.049554 25 O -0.470953 1.359579 26 O -0.443160 1.028529 27 O -0.442925 1.607677 28 O -0.434994 1.690117 29 O -0.406474 1.392612 30 O -0.399564 1.219052 31 O -0.388391 1.812188 32 O -0.385879 1.223022 33 O -0.372178 1.422842 34 O -0.355783 1.384985 35 O -0.347157 2.473956 36 O -0.324460 1.482240 37 O -0.317520 1.405705 38 O -0.313653 1.774044 39 O -0.279441 1.502704 40 O -0.202597 1.352091 41 O -0.183892 1.751964 42 V 0.000747 1.510856 43 V 0.017734 1.637671 44 V 0.080532 0.954734 45 V 0.107042 1.041353 46 V 0.113920 1.991298 47 V 0.120985 0.962019 48 V 0.125985 1.513946 49 V 0.132776 1.334108 50 V 0.144519 1.274287 51 V 0.146384 1.254251 52 V 0.164471 1.924675 53 V 0.168398 1.646892 54 V 0.175845 1.299118 55 V 0.191579 1.262895 56 V 0.192289 1.997539 57 V 0.203081 1.233125 58 V 0.228752 1.228982 59 V 0.235372 1.167222 60 V 0.242934 1.427075 61 V 0.252972 1.464708 62 V 0.309583 1.689231 63 V 0.313843 1.508013 64 V 0.327882 1.919337 65 V 0.358481 2.545159 66 V 0.437472 1.981433 67 V 0.471551 1.808771 68 V 0.475912 1.813641 69 V 0.493238 1.677191 70 V 0.513317 2.067686 71 V 0.522685 1.954591 72 V 0.542346 2.476028 73 V 0.544413 1.920930 74 V 0.552829 1.951637 75 V 0.561824 2.277102 76 V 0.574679 2.142396 77 V 0.605503 2.269620 78 V 0.618988 1.980477 79 V 0.636770 1.989843 80 V 0.646230 2.490665 81 V 0.677814 2.473484 82 V 0.688277 2.500697 83 V 0.708627 2.479227 84 V 0.722635 2.480984 85 V 0.745058 2.569208 86 V 0.771357 2.526906 87 V 0.778583 2.228272 88 V 0.801062 2.668491 89 V 0.807658 2.458929 90 V 0.816143 2.575289 91 V 0.834047 2.514430 92 V 0.850864 2.702974 93 V 0.851642 2.261696 94 V 0.856991 2.778654 95 V 0.881761 2.806074 96 V 0.882717 2.627027 97 V 0.888651 2.727724 98 V 0.893908 2.460795 99 V 0.896014 2.577733 100 V 0.913987 2.683344 101 V 0.924709 2.584025 102 V 0.941916 2.582416 103 V 0.952601 2.695646 104 V 1.007942 2.239703 105 V 1.014824 2.431966 106 V 1.026746 2.835749 107 V 1.037989 2.336777 108 V 1.097681 3.175306 109 V 1.098695 2.942364 110 V 1.129626 2.461358 111 V 1.187432 2.704191 112 V 1.188638 3.034628 113 V 1.223274 2.411665 114 V 1.236716 2.496218 115 V 1.281803 2.619719 116 V 1.292313 2.575709 117 V 1.378408 2.658303 118 V 1.379667 2.833131 119 V 1.428306 2.612588 120 V 1.444475 2.590090 121 V 1.451010 2.632999 122 V 1.482601 2.611947 123 V 1.502789 2.854401 124 V 1.518705 2.814903 125 V 1.531070 2.760536 126 V 1.622123 2.793524 127 V 1.647105 2.765049 128 V 1.665565 2.877765 129 V 1.713876 2.911083 130 V 1.736648 2.905721 131 V 1.772025 2.929585 132 V 1.775578 3.074915 133 V 1.795610 3.099250 134 V 1.855910 3.223989 135 V 1.862792 3.107629 136 V 1.899409 3.317283 137 V 1.915612 3.229714 138 V 1.931433 3.860411 139 V 1.969231 3.391380 140 V 1.987786 3.402570 141 V 1.993973 3.617199 142 V 2.005357 3.415538 143 V 2.027542 3.666334 144 V 2.032404 3.533170 145 V 2.057509 3.452147 146 V 2.104192 3.470960 147 V 2.128625 3.540850 148 V 2.158792 3.709549 149 V 2.163799 3.695935 150 V 2.218035 3.479217 151 V 2.240113 3.497982 152 V 2.258275 3.596316 153 V 2.270200 3.522886 154 V 2.304368 3.965426 155 V 2.314262 3.629670 156 V 2.320748 3.612403 157 V 2.385432 3.744521 158 V 2.409835 3.825941 159 V 2.411495 3.714502 160 V 2.445141 3.898563 161 V 2.457678 3.856371 162 V 2.484052 3.901058 163 V 2.525448 3.951433 164 V 2.547644 4.030117 165 V 2.595611 4.300109 166 V 2.629196 4.423031 167 V 2.673301 4.227688 168 V 2.691275 4.250824 169 V 2.698561 4.367724 170 V 2.704149 4.335461 171 V 2.737017 4.261343 172 V 2.756529 4.301640 173 V 2.833987 4.415682 174 V 2.849170 4.641317 175 V 2.859957 4.635449 176 V 2.945392 4.770593 177 V 3.118516 4.888238 178 V 3.142393 4.867395 179 V 4.014543 10.856230 180 V 4.145349 10.684723 181 V 4.149626 10.153482 182 V 4.251770 10.325707 183 V 4.276314 10.302799 184 V 4.373838 10.565037 185 V 4.412372 10.414526 186 V 4.467971 10.422150 187 V 4.512063 10.458639 188 V 4.677967 10.784485 189 V 4.940962 11.864843 Total kinetic energy from orbitals= 4.958094488731D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.536 -0.020 175.140 1.193 0.000 128.416 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 -0.021056171 0.000018173 -0.021544597 2 6 0.001338485 0.021248447 0.022362679 3 6 0.001342730 -0.021258035 0.022348289 4 1 0.007452387 -0.000000906 -0.001846308 5 1 0.003590583 -0.005370182 -0.009557359 6 1 0.003600531 0.005367584 -0.009574341 7 1 0.000674865 -0.000006895 0.008314811 8 8 0.007527781 0.017445080 -0.001516148 9 8 0.007526449 -0.017454813 -0.001538451 10 6 -0.018774036 -0.018661325 0.000423849 11 6 -0.018747176 0.018693656 0.000418378 12 6 0.019832041 0.001092338 -0.007008297 13 6 0.000899305 -0.008991129 0.012541230 14 6 0.000871970 0.008977612 0.012551409 15 6 0.019818840 -0.001099497 -0.007030338 16 1 0.000350070 0.000822618 -0.002245570 17 1 0.000354199 -0.000820895 -0.002238741 18 1 -0.004464732 -0.000263145 0.000201369 19 1 0.004642957 0.001715522 -0.004541084 20 1 0.004654666 -0.001707473 -0.004547061 21 1 -0.004469361 0.000252791 0.000202838 22 1 -0.008476219 -0.000239846 -0.003091552 23 1 -0.008490166 0.000240322 -0.003085005 ------------------------------------------------------------------- Cartesian Forces: Max 0.022362679 RMS 0.010078113 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015328454 RMS 0.003644397 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 --- -0.04346 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03316 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08437 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18888 0.23094 0.23915 0.25540 Eigenvalues --- 0.26083 0.27579 0.28272 0.29851 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33974 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38801 0.38926 Eigenvalues --- 0.40717 0.40997 0.43346 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.55230 -0.55178 -0.18644 0.18642 0.13889 D35 R5 D15 D19 D58 1 -0.13878 0.13838 -0.11776 0.11770 -0.11479 RFO step: Lambda0=4.437121555D-03 Lambda=-1.42158290D-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)= 0.03190214 RMS(Int)= 0.00050398 Iteration 2 RMS(Cart)= 0.00052578 RMS(Int)= 0.00021412 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07410 -0.00233 0.00000 -0.00114 -0.00141 2.07269 R2 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R3 2.74462 -0.01321 0.00000 -0.03748 -0.03753 2.70710 R4 2.74453 -0.01321 0.00000 -0.03746 -0.03751 2.70702 R5 2.64725 0.00407 0.00000 -0.01756 -0.01701 2.63023 R6 2.02854 0.00228 0.00000 0.00376 0.00376 2.03229 R7 2.66914 -0.00857 0.00000 -0.02614 -0.02634 2.64280 R8 4.05103 0.00078 0.00000 0.17527 0.17544 4.22647 R9 2.02843 0.00229 0.00000 0.00380 0.00380 2.03223 R10 2.66891 -0.00857 0.00000 -0.02609 -0.02629 2.64262 R11 4.05372 0.00079 0.00000 0.17501 0.17518 4.22890 R12 4.29305 0.00202 0.00000 0.05753 0.05760 4.35064 R13 4.29192 0.00202 0.00000 0.05760 0.05766 4.34959 R14 2.65755 -0.01365 0.00000 -0.00165 -0.00218 2.65538 R15 2.62805 0.01532 0.00000 -0.00360 -0.00385 2.62420 R16 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R17 2.62791 0.01533 0.00000 -0.00356 -0.00380 2.62411 R18 2.05103 0.00172 0.00000 0.00358 0.00358 2.05461 R19 2.84858 0.00305 0.00000 0.00835 0.00848 2.85706 R20 2.05899 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R21 2.91200 0.00339 0.00000 0.02077 0.02069 2.93269 R22 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R23 2.09496 -0.00749 0.00000 -0.01619 -0.01604 2.07892 R24 2.84869 0.00305 0.00000 0.00833 0.00845 2.85715 R25 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R26 2.09492 -0.00749 0.00000 -0.01617 -0.01602 2.07890 R27 2.05903 -0.00042 0.00000 -0.00087 -0.00087 2.05816 A1 2.02283 -0.00537 0.00000 -0.05676 -0.05656 1.96627 A2 1.89785 -0.00030 0.00000 0.00783 0.00759 1.90544 A3 1.89789 -0.00030 0.00000 0.00783 0.00759 1.90548 A4 1.88853 0.00114 0.00000 0.01768 0.01731 1.90585 A5 1.88858 0.00115 0.00000 0.01768 0.01732 1.90589 A6 1.86179 0.00452 0.00000 0.01074 0.01080 1.87258 A7 2.30097 -0.00511 0.00000 -0.03758 -0.03737 2.26360 A8 1.90590 -0.00243 0.00000 -0.00154 -0.00170 1.90421 A9 1.88112 -0.00062 0.00000 -0.00869 -0.00864 1.87249 A10 1.94077 0.00391 0.00000 0.03392 0.03383 1.97460 A11 1.53332 0.00303 0.00000 0.00491 0.00424 1.53757 A12 1.79141 0.00538 0.00000 0.01988 0.01973 1.81114 A13 2.30140 -0.00511 0.00000 -0.03765 -0.03744 2.26395 A14 1.90605 -0.00242 0.00000 -0.00154 -0.00170 1.90435 A15 1.88067 -0.00064 0.00000 -0.00868 -0.00863 1.87205 A16 1.94103 0.00391 0.00000 0.03390 0.03380 1.97483 A17 1.53237 0.00304 0.00000 0.00508 0.00442 1.53679 A18 1.79142 0.00537 0.00000 0.01987 0.01971 1.81114 A19 1.81214 -0.00011 0.00000 -0.00100 -0.00102 1.81112 A20 1.81186 -0.00011 0.00000 -0.00100 -0.00101 1.81084 A21 1.07231 -0.00008 0.00000 -0.00570 -0.00588 1.06642 A22 1.87453 0.00011 0.00000 -0.00453 -0.00453 1.87000 A23 1.87454 0.00012 0.00000 -0.00452 -0.00452 1.87002 A24 2.05843 -0.00023 0.00000 0.00588 0.00564 2.06408 A25 2.09703 -0.00005 0.00000 -0.00223 -0.00238 2.09465 A26 2.11456 -0.00008 0.00000 -0.00846 -0.00855 2.10600 A27 2.05856 -0.00021 0.00000 0.00589 0.00565 2.06421 A28 2.09696 -0.00005 0.00000 -0.00220 -0.00235 2.09460 A29 2.11452 -0.00009 0.00000 -0.00849 -0.00858 2.10594 A30 1.66887 0.00667 0.00000 0.03127 0.03104 1.69991 A31 1.69663 -0.00307 0.00000 -0.03388 -0.03395 1.66268 A32 1.71104 0.00004 0.00000 0.00502 0.00553 1.71657 A33 2.09781 -0.00051 0.00000 0.00061 0.00111 2.09892 A34 2.10637 -0.00134 0.00000 -0.01238 -0.01279 2.09358 A35 2.00371 0.00024 0.00000 0.01006 0.01000 2.01371 A36 1.96886 -0.00116 0.00000 -0.00095 -0.00131 1.96754 A37 1.88381 0.00039 0.00000 -0.00507 -0.00511 1.87870 A38 1.91816 -0.00016 0.00000 0.00337 0.00376 1.92192 A39 1.91230 0.00039 0.00000 -0.00332 -0.00304 1.90927 A40 1.93015 0.00094 0.00000 0.00726 0.00708 1.93723 A41 1.84591 -0.00035 0.00000 -0.00170 -0.00183 1.84409 A42 1.96887 -0.00115 0.00000 -0.00093 -0.00129 1.96757 A43 1.91225 0.00040 0.00000 -0.00329 -0.00301 1.90925 A44 1.93017 0.00093 0.00000 0.00722 0.00704 1.93720 A45 1.88367 0.00038 0.00000 -0.00509 -0.00513 1.87854 A46 1.91825 -0.00015 0.00000 0.00338 0.00377 1.92202 A47 1.84599 -0.00035 0.00000 -0.00171 -0.00183 1.84416 A48 1.66932 0.00668 0.00000 0.03124 0.03101 1.70034 A49 1.69742 -0.00308 0.00000 -0.03397 -0.03403 1.66338 A50 1.71090 0.00004 0.00000 0.00497 0.00547 1.71638 A51 2.09748 -0.00051 0.00000 0.00065 0.00115 2.09863 A52 2.10633 -0.00135 0.00000 -0.01237 -0.01278 2.09354 A53 2.00363 0.00024 0.00000 0.01007 0.01001 2.01364 A54 2.14634 -0.00067 0.00000 0.00473 0.00487 2.15121 A55 2.14701 -0.00067 0.00000 0.00467 0.00481 2.15181 D1 2.58764 0.00006 0.00000 0.00311 0.00321 2.59085 D2 -2.58762 -0.00006 0.00000 -0.00313 -0.00323 -2.59084 D3 -1.56442 -0.00246 0.00000 -0.00749 -0.00744 -1.57187 D4 -0.45650 -0.00257 0.00000 -0.01373 -0.01387 -0.47037 D5 0.45643 0.00257 0.00000 0.01371 0.01386 0.47029 D6 1.56436 0.00246 0.00000 0.00748 0.00743 1.57178 D7 1.98690 0.00038 0.00000 -0.00153 -0.00162 1.98528 D8 -2.08559 -0.00575 0.00000 -0.05530 -0.05561 -2.14120 D9 -0.05713 -0.00152 0.00000 -0.02044 -0.02048 -0.07761 D10 -1.98676 -0.00038 0.00000 0.00152 0.00162 -1.98514 D11 2.08567 0.00575 0.00000 0.05529 0.05561 2.14129 D12 0.05724 0.00152 0.00000 0.02044 0.02048 0.07772 D13 -0.00155 0.00000 0.00000 0.00027 0.00027 -0.00128 D14 2.54237 -0.00576 0.00000 0.00401 0.00394 2.54631 D15 -1.80722 -0.00099 0.00000 0.02204 0.02173 -1.78550 D16 -2.54372 0.00576 0.00000 -0.00374 -0.00368 -2.54741 D17 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00019 D18 1.93379 0.00477 0.00000 0.01803 0.01778 1.95156 D19 1.80573 0.00099 0.00000 -0.02179 -0.02148 1.78424 D20 -1.93354 -0.00477 0.00000 -0.01806 -0.01781 -1.95135 D21 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D22 -0.03630 -0.00082 0.00000 -0.01263 -0.01254 -0.04884 D23 -2.71019 0.00651 0.00000 0.00804 0.00829 -2.70190 D24 1.95639 0.00008 0.00000 -0.01350 -0.01347 1.94292 D25 -1.01691 0.00248 0.00000 0.01740 0.01715 -0.99976 D26 1.10282 0.00276 0.00000 0.01804 0.01765 1.12046 D27 3.13475 0.00233 0.00000 0.02198 0.02168 -3.12676 D28 1.31389 -0.00196 0.00000 -0.02339 -0.02346 1.29043 D29 -2.84956 -0.00168 0.00000 -0.02276 -0.02296 -2.87253 D30 -0.81763 -0.00211 0.00000 -0.01881 -0.01893 -0.83657 D31 -3.02763 0.00299 0.00000 0.01345 0.01351 -3.01412 D32 -0.90790 0.00326 0.00000 0.01409 0.01400 -0.89389 D33 1.12404 0.00284 0.00000 0.01804 0.01803 1.14207 D34 0.03599 0.00082 0.00000 0.01264 0.01255 0.04854 D35 2.71131 -0.00651 0.00000 -0.00820 -0.00845 2.70286 D36 -1.95625 -0.00008 0.00000 0.01351 0.01348 -1.94277 D37 1.01677 -0.00249 0.00000 -0.01740 -0.01715 0.99963 D38 -1.10305 -0.00276 0.00000 -0.01801 -0.01762 -1.12067 D39 -3.13492 -0.00233 0.00000 -0.02198 -0.02167 3.12660 D40 -1.31399 0.00196 0.00000 0.02338 0.02344 -1.29055 D41 2.84937 0.00168 0.00000 0.02276 0.02297 2.87234 D42 0.81750 0.00211 0.00000 0.01880 0.01892 0.83642 D43 3.02748 -0.00299 0.00000 -0.01346 -0.01352 3.01396 D44 0.90765 -0.00326 0.00000 -0.01408 -0.01399 0.89367 D45 -1.12422 -0.00284 0.00000 -0.01804 -0.01804 -1.14225 D46 1.20866 0.00071 0.00000 0.02210 0.02220 1.23086 D47 -0.50860 0.00079 0.00000 0.02369 0.02383 -0.48477 D48 -1.20968 -0.00071 0.00000 -0.02209 -0.02219 -1.23187 D49 0.50805 -0.00079 0.00000 -0.02369 -0.02382 0.48423 D50 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D51 -2.96989 0.00234 0.00000 0.03187 0.03214 -2.93775 D52 2.97010 -0.00233 0.00000 -0.03194 -0.03221 2.93789 D53 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D54 1.16016 -0.00334 0.00000 -0.01119 -0.01150 1.14866 D55 -0.61636 -0.00369 0.00000 0.00948 0.00929 -0.60706 D56 2.95464 0.00061 0.00000 0.01150 0.01120 2.96585 D57 -1.80798 -0.00098 0.00000 0.02041 0.02027 -1.78771 D58 2.69869 -0.00134 0.00000 0.04108 0.04106 2.73975 D59 -0.01349 0.00297 0.00000 0.04310 0.04297 0.02947 D60 -1.15968 0.00333 0.00000 0.01112 0.01143 -1.14825 D61 0.61570 0.00369 0.00000 -0.00944 -0.00926 0.60644 D62 -2.95405 -0.00061 0.00000 -0.01165 -0.01136 -2.96541 D63 1.80855 0.00097 0.00000 -0.02043 -0.02029 1.78826 D64 -2.69925 0.00134 0.00000 -0.04099 -0.04097 -2.74023 D65 0.01417 -0.00297 0.00000 -0.04320 -0.04307 -0.02889 D66 1.17363 0.00264 0.00000 0.02738 0.02695 1.20058 D67 -2.99429 0.00267 0.00000 0.01912 0.01884 -2.97544 D68 -0.98911 0.00238 0.00000 0.01609 0.01583 -0.97327 D69 -0.58609 -0.00322 0.00000 0.01118 0.01100 -0.57510 D70 1.52917 -0.00320 0.00000 0.00292 0.00289 1.53206 D71 -2.74883 -0.00349 0.00000 -0.00011 -0.00012 -2.74896 D72 2.95977 0.00120 0.00000 0.01838 0.01823 2.97801 D73 -1.20815 0.00122 0.00000 0.01013 0.01012 -1.19802 D74 0.79703 0.00093 0.00000 0.00709 0.00711 0.80415 D75 -0.00090 0.00000 0.00000 0.00006 0.00006 -0.00084 D76 2.09790 0.00000 0.00000 -0.00930 -0.00934 2.08855 D77 -2.15715 0.00035 0.00000 -0.00913 -0.00928 -2.16642 D78 -2.09990 0.00000 0.00000 0.00942 0.00947 -2.09043 D79 -0.00110 0.00000 0.00000 0.00007 0.00007 -0.00104 D80 2.02704 0.00035 0.00000 0.00023 0.00013 2.02717 D81 2.15521 -0.00034 0.00000 0.00924 0.00939 2.16461 D82 -2.02917 -0.00035 0.00000 -0.00011 -0.00001 -2.02918 D83 -0.00103 0.00000 0.00000 0.00005 0.00005 -0.00098 D84 1.72240 -0.00042 0.00000 0.02534 0.02536 1.74776 D85 -0.46270 0.00052 0.00000 0.01901 0.01927 -0.44344 D86 -2.53162 -0.00023 0.00000 0.02013 0.02023 -2.51139 D87 -1.17308 -0.00264 0.00000 -0.02739 -0.02697 -1.20005 D88 0.58758 0.00323 0.00000 -0.01126 -0.01108 0.57651 D89 -2.95944 -0.00120 0.00000 -0.01830 -0.01815 -2.97760 D90 2.99498 -0.00267 0.00000 -0.01917 -0.01889 2.97609 D91 -1.52754 0.00320 0.00000 -0.00304 -0.00300 -1.53054 D92 1.20862 -0.00123 0.00000 -0.01008 -0.01008 1.19854 D93 0.98975 -0.00238 0.00000 -0.01612 -0.01587 0.97388 D94 2.75041 0.00349 0.00000 0.00001 0.00002 2.75043 D95 -0.79661 -0.00094 0.00000 -0.00703 -0.00706 -0.80367 D96 0.46405 -0.00052 0.00000 -0.01907 -0.01932 0.44472 D97 -1.72114 0.00041 0.00000 -0.02541 -0.02543 -1.74657 D98 2.53296 0.00023 0.00000 -0.02018 -0.02028 2.51269 Item Value Threshold Converged? Maximum Force 0.015328 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121673 0.001800 NO RMS Displacement 0.031905 0.001200 NO Predicted change in Energy=-4.913818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384254 -0.000467 0.350247 2 6 0 0.689422 0.696406 -1.002853 3 6 0 0.689453 -0.695454 -1.003754 4 1 0 2.237221 -0.001126 1.437165 5 1 0 0.419509 1.383786 -1.784667 6 1 0 0.418657 -1.382108 -1.785857 7 1 0 3.445444 -0.000421 0.066797 8 8 0 1.746709 -1.153791 -0.211477 9 8 0 1.746930 1.153603 -0.210088 10 6 0 -2.072304 0.703321 -0.677586 11 6 0 -2.072852 -0.701843 -0.678138 12 6 0 -1.135842 -1.360214 0.107239 13 6 0 -0.710021 -0.776702 1.435398 14 6 0 -0.709930 0.775211 1.436199 15 6 0 -1.134570 1.360204 0.108262 16 1 0 -2.656333 1.247696 -1.415600 17 1 0 -2.657324 -1.245147 -1.416604 18 1 0 -1.000201 -2.436014 0.005049 19 1 0 -1.412527 -1.143109 2.201928 20 1 0 -1.413191 1.140889 2.202383 21 1 0 -0.998306 2.436045 0.007253 22 1 0 0.275649 1.169134 1.725499 23 1 0 0.275795 -1.171064 1.723330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277931 0.000000 3 C 2.277867 1.391860 0.000000 4 H 1.096818 2.972528 2.972501 0.000000 5 H 3.214691 1.075442 2.237394 3.949969 0.000000 6 H 3.214879 2.237550 1.075411 3.949957 2.765895 7 H 1.098394 3.037331 3.037209 1.826941 3.807917 8 O 1.432534 2.273183 1.398416 2.070570 3.267367 9 O 1.432492 1.398510 2.273142 2.070562 2.072276 10 C 4.627383 2.780823 3.112919 4.851848 2.810302 11 C 4.627667 3.112988 2.781438 4.852035 3.433092 12 C 3.781407 2.965396 2.237837 3.872128 3.678037 13 C 3.369663 3.173887 2.813289 3.047582 4.038857 14 C 3.369710 2.813072 3.174036 3.047688 3.466983 15 C 3.780490 2.236549 2.964687 3.871457 2.449264 16 H 5.484856 3.415897 3.890981 5.800405 3.100893 17 H 5.485299 3.891211 3.416654 5.800703 4.063700 18 H 4.183968 3.699019 2.627197 4.296573 4.450790 19 H 4.376059 4.251191 3.859419 3.899954 5.063051 20 H 4.376492 3.859026 4.251186 3.900674 4.394810 21 H 4.182816 2.625849 3.698236 4.295705 2.515636 22 H 2.775878 2.799748 3.331178 2.302262 3.519664 23 H 2.775113 3.330256 2.798983 2.301703 4.342114 6 7 8 9 10 6 H 0.000000 7 H 3.808258 0.000000 8 O 2.072324 2.072052 0.000000 9 O 3.267597 2.072049 2.307394 0.000000 10 C 3.432516 5.612033 4.272117 3.873998 0.000000 11 C 2.810235 5.612354 3.874413 4.272293 1.405164 12 C 2.449644 4.779001 2.907454 3.838013 2.398142 13 C 3.466542 4.443374 2.981596 3.531333 2.917359 14 C 4.038488 4.443423 3.531425 2.981544 2.515813 15 C 3.677020 4.778028 3.837210 2.906385 1.388667 16 H 4.063068 6.402108 5.157891 4.566272 1.087244 17 H 3.101091 6.402625 4.566858 5.158211 2.164468 18 H 2.516191 5.069486 3.039160 4.525302 3.386860 19 H 4.394631 5.428112 3.975602 4.590738 3.483706 20 H 5.062335 5.428596 4.590996 3.975744 2.986656 21 H 4.449868 5.068217 4.524365 3.037798 2.150537 22 H 4.342685 3.763875 3.363313 2.431339 3.391855 23 H 3.518429 3.763135 2.430507 3.362502 3.845944 11 12 13 14 15 11 C 0.000000 12 C 1.388617 0.000000 13 C 2.515938 1.511892 0.000000 14 C 2.917133 2.550995 1.551914 0.000000 15 C 2.398090 2.720419 2.551059 1.511937 0.000000 16 H 2.164487 3.381143 4.001813 3.484894 2.156519 17 H 1.087253 2.156443 3.485017 4.001584 3.381102 18 H 2.150505 1.089122 2.209846 3.527664 3.799998 19 H 2.987561 2.124009 1.102423 2.181727 3.275252 20 H 3.482558 3.274456 2.181712 1.102421 2.123928 21 H 3.386850 3.800065 3.527670 2.209846 1.089130 22 H 3.846229 3.317932 2.200450 1.100107 2.154224 23 H 3.391660 2.154123 1.100118 2.200474 3.317363 16 17 18 19 20 16 H 0.000000 17 H 2.492843 0.000000 18 H 4.281441 2.487030 0.000000 19 H 4.511043 3.828016 2.582227 0.000000 20 H 3.827089 4.509778 4.218183 2.283997 0.000000 21 H 2.487114 4.281458 4.872060 4.218829 2.582277 22 H 4.297580 4.929898 4.193428 2.902307 1.755105 23 H 4.929570 4.297425 2.486113 1.755069 2.902979 21 22 23 21 H 0.000000 22 H 2.486040 0.000000 23 H 4.192790 2.340199 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 2.373489 -0.000373 0.383955 2 6 0 0.698311 0.696395 -0.993457 3 6 0 0.698401 -0.695465 -0.994307 4 1 0 2.210807 -0.000998 1.468641 5 1 0 0.439671 1.383738 -1.779104 6 1 0 0.438927 -1.382157 -1.780206 7 1 0 3.438655 -0.000302 0.115827 8 8 0 1.744144 -1.153739 -0.186858 9 8 0 1.744270 1.153655 -0.185550 10 6 0 -2.067816 0.703229 -0.708025 11 6 0 -2.068310 -0.701935 -0.708534 12 6 0 -1.142694 -1.360246 0.090289 13 6 0 -0.736078 -0.776672 1.424426 14 6 0 -0.736050 0.775241 1.425172 15 6 0 -1.141527 1.360172 0.091231 16 1 0 -2.641166 1.247559 -1.454400 17 1 0 -2.642061 -1.245284 -1.455327 18 1 0 -1.005559 -2.436045 -0.009897 19 1 0 -1.449546 -1.143075 2.180765 20 1 0 -1.450292 1.140923 2.181127 21 1 0 -1.003856 2.436014 -0.007843 22 1 0 0.245244 1.169207 1.728632 23 1 0 0.245499 -1.170991 1.726550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063814 1.0591875 0.9899284 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 656.2978905806 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Exo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000019 0.006239 -0.000016 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=164757868. 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) = -500.486816870 A.U. after 13 cycles NFock= 13 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 -0.007255113 0.000007024 -0.007832696 2 6 -0.000812272 0.009562643 0.009115788 3 6 -0.000826160 -0.009569819 0.009113083 4 1 0.003954774 -0.000001451 0.000136543 5 1 0.001630080 -0.002792510 -0.004251700 6 1 0.001642845 0.002793260 -0.004259772 7 1 0.000424820 -0.000002800 0.003740226 8 8 0.004056757 0.005746490 -0.001393651 9 8 0.004058777 -0.005748844 -0.001400821 10 6 -0.008263554 -0.006043085 0.001193542 11 6 -0.008253991 0.006053083 0.001191406 12 6 0.008659233 0.000588590 -0.003664393 13 6 -0.000204634 -0.002880946 0.004858330 14 6 -0.000213486 0.002874658 0.004861578 15 6 0.008648598 -0.000587673 -0.003668498 16 1 0.000580946 0.000240341 -0.001147319 17 1 0.000581815 -0.000240054 -0.001144340 18 1 -0.002387834 -0.000228093 0.000482029 19 1 0.001504556 0.000584058 -0.001407472 20 1 0.001510295 -0.000580768 -0.001407900 21 1 -0.002388617 0.000224824 0.000481992 22 1 -0.003320526 0.000540278 -0.001800197 23 1 -0.003327308 -0.000539207 -0.001795756 ------------------------------------------------------------------- Cartesian Forces: Max 0.009569819 RMS 0.004103381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005757184 RMS 0.001408780 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04203 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02290 0.02359 0.02510 Eigenvalues --- 0.02909 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05030 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08240 0.08399 0.08866 0.09430 0.11210 Eigenvalues --- 0.11790 0.12182 0.12728 0.15491 0.16235 Eigenvalues --- 0.16922 0.18901 0.23091 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28268 0.29837 0.30385 Eigenvalues --- 0.31002 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38801 0.38925 Eigenvalues --- 0.40713 0.40996 0.43290 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.55602 0.55552 0.18264 -0.18263 -0.14317 D35 R5 D15 D19 D58 1 0.14308 -0.13454 0.11447 -0.11443 0.11016 RFO step: Lambda0=7.680234577D-04 Lambda=-3.68639806D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02751448 RMS(Int)= 0.00035343 Iteration 2 RMS(Cart)= 0.00034723 RMS(Int)= 0.00016641 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R2 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R3 2.70710 -0.00402 0.00000 -0.01498 -0.01509 2.69201 R4 2.70702 -0.00402 0.00000 -0.01494 -0.01505 2.69197 R5 2.63023 0.00241 0.00000 -0.00819 -0.00777 2.62247 R6 2.03229 0.00090 0.00000 0.00288 0.00288 2.03518 R7 2.64280 -0.00220 0.00000 -0.01152 -0.01152 2.63128 R8 4.22647 0.00083 0.00000 0.12893 0.12906 4.35553 R9 2.03223 0.00090 0.00000 0.00293 0.00293 2.03516 R10 2.64262 -0.00220 0.00000 -0.01140 -0.01140 2.63123 R11 4.22890 0.00083 0.00000 0.12785 0.12798 4.35688 R12 4.35064 0.00153 0.00000 0.07359 0.07359 4.42423 R13 4.34959 0.00153 0.00000 0.07380 0.07380 4.42339 R14 2.65538 -0.00454 0.00000 0.00384 0.00357 2.65894 R15 2.62420 0.00575 0.00000 -0.00478 -0.00491 2.61929 R16 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R17 2.62411 0.00576 0.00000 -0.00471 -0.00484 2.61927 R18 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R19 2.85706 0.00125 0.00000 0.00511 0.00516 2.86222 R20 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R21 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R22 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R23 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07045 R24 2.85715 0.00125 0.00000 0.00506 0.00510 2.86225 R25 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R26 2.07890 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R27 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 A1 1.96627 -0.00221 0.00000 -0.04332 -0.04329 1.92298 A2 1.90544 -0.00010 0.00000 0.01090 0.01095 1.91639 A3 1.90548 -0.00011 0.00000 0.01088 0.01093 1.91642 A4 1.90585 0.00048 0.00000 0.01020 0.01012 1.91597 A5 1.90589 0.00048 0.00000 0.01017 0.01009 1.91598 A6 1.87258 0.00166 0.00000 0.00328 0.00294 1.87553 A7 2.26360 -0.00235 0.00000 -0.03643 -0.03625 2.22734 A8 1.90421 -0.00096 0.00000 -0.00058 -0.00082 1.90339 A9 1.87249 -0.00033 0.00000 -0.00664 -0.00662 1.86587 A10 1.97460 0.00161 0.00000 0.02156 0.02108 1.99569 A11 1.53757 0.00144 0.00000 0.00811 0.00761 1.54518 A12 1.81114 0.00233 0.00000 0.03127 0.03119 1.84234 A13 2.26395 -0.00235 0.00000 -0.03664 -0.03646 2.22749 A14 1.90435 -0.00095 0.00000 -0.00067 -0.00092 1.90344 A15 1.87205 -0.00033 0.00000 -0.00642 -0.00640 1.86564 A16 1.97483 0.00161 0.00000 0.02145 0.02095 1.99578 A17 1.53679 0.00145 0.00000 0.00861 0.00812 1.54490 A18 1.81114 0.00233 0.00000 0.03131 0.03124 1.84237 A19 1.81112 -0.00015 0.00000 -0.00275 -0.00274 1.80838 A20 1.81084 -0.00015 0.00000 -0.00272 -0.00271 1.80813 A21 1.06642 -0.00019 0.00000 -0.00778 -0.00786 1.05856 A22 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 A23 1.87002 0.00008 0.00000 -0.00302 -0.00318 1.86685 A24 2.06408 -0.00015 0.00000 0.00349 0.00336 2.06744 A25 2.09465 0.00001 0.00000 -0.00356 -0.00384 2.09081 A26 2.10600 -0.00008 0.00000 -0.00660 -0.00682 2.09918 A27 2.06421 -0.00014 0.00000 0.00343 0.00331 2.06751 A28 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A29 2.10594 -0.00008 0.00000 -0.00657 -0.00680 2.09914 A30 1.69991 0.00291 0.00000 0.02267 0.02255 1.72246 A31 1.66268 -0.00129 0.00000 -0.02518 -0.02514 1.63754 A32 1.71657 0.00018 0.00000 0.01634 0.01657 1.73314 A33 2.09892 -0.00030 0.00000 0.00088 0.00112 2.10004 A34 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08145 A35 2.01371 0.00020 0.00000 0.00480 0.00490 2.01862 A36 1.96754 -0.00039 0.00000 -0.00012 -0.00031 1.96723 A37 1.87870 0.00009 0.00000 -0.00034 -0.00038 1.87833 A38 1.92192 -0.00001 0.00000 -0.00741 -0.00717 1.91476 A39 1.90927 0.00015 0.00000 -0.00233 -0.00216 1.90710 A40 1.93723 0.00030 0.00000 0.01025 0.01012 1.94734 A41 1.84409 -0.00013 0.00000 -0.00037 -0.00043 1.84365 A42 1.96757 -0.00039 0.00000 -0.00012 -0.00031 1.96726 A43 1.90925 0.00015 0.00000 -0.00232 -0.00215 1.90709 A44 1.93720 0.00030 0.00000 0.01024 0.01011 1.94731 A45 1.87854 0.00009 0.00000 -0.00031 -0.00035 1.87820 A46 1.92202 -0.00001 0.00000 -0.00741 -0.00716 1.91486 A47 1.84416 -0.00013 0.00000 -0.00041 -0.00047 1.84369 A48 1.70034 0.00291 0.00000 0.02248 0.02235 1.72269 A49 1.66338 -0.00130 0.00000 -0.02543 -0.02539 1.63799 A50 1.71638 0.00018 0.00000 0.01629 0.01652 1.73289 A51 2.09863 -0.00030 0.00000 0.00100 0.00123 2.09986 A52 2.09354 -0.00069 0.00000 -0.01166 -0.01208 2.08146 A53 2.01364 0.00020 0.00000 0.00485 0.00495 2.01859 A54 2.15121 0.00000 0.00000 0.00516 0.00499 2.15620 A55 2.15181 0.00000 0.00000 0.00501 0.00484 2.15665 D1 2.59085 0.00012 0.00000 0.00445 0.00449 2.59533 D2 -2.59084 -0.00012 0.00000 -0.00447 -0.00450 -2.59534 D3 -1.57187 -0.00082 0.00000 -0.00368 -0.00365 -1.57552 D4 -0.47037 -0.00106 0.00000 -0.01260 -0.01264 -0.48301 D5 0.47029 0.00106 0.00000 0.01263 0.01267 0.48296 D6 1.57178 0.00082 0.00000 0.00371 0.00368 1.57547 D7 1.98528 -0.00027 0.00000 -0.02241 -0.02243 1.96285 D8 -2.14120 -0.00278 0.00000 -0.06251 -0.06258 -2.20378 D9 -0.07761 -0.00102 0.00000 -0.04306 -0.04323 -0.12084 D10 -1.98514 0.00027 0.00000 0.02232 0.02234 -1.96280 D11 2.14129 0.00278 0.00000 0.06246 0.06252 2.20381 D12 0.07772 0.00102 0.00000 0.04299 0.04316 0.12088 D13 -0.00128 0.00000 0.00000 0.00082 0.00082 -0.00047 D14 2.54631 -0.00262 0.00000 -0.01980 -0.01967 2.52665 D15 -1.78550 -0.00053 0.00000 0.01298 0.01294 -1.77255 D16 -2.54741 0.00262 0.00000 0.02051 0.02036 -2.52705 D17 0.00019 0.00000 0.00000 -0.00012 -0.00012 0.00007 D18 1.95156 0.00209 0.00000 0.03267 0.03249 1.98405 D19 1.78424 0.00053 0.00000 -0.01217 -0.01213 1.77211 D20 -1.95135 -0.00209 0.00000 -0.03279 -0.03261 -1.98396 D21 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D22 -0.04884 -0.00057 0.00000 -0.02673 -0.02675 -0.07559 D23 -2.70190 0.00289 0.00000 0.00968 0.01019 -2.69171 D24 1.94292 -0.00021 0.00000 -0.01925 -0.01918 1.92374 D25 -0.99976 0.00104 0.00000 0.01175 0.01161 -0.98815 D26 1.12046 0.00101 0.00000 0.01168 0.01145 1.13191 D27 -3.12676 0.00097 0.00000 0.01419 0.01386 -3.11290 D28 1.29043 -0.00100 0.00000 -0.02570 -0.02575 1.26468 D29 -2.87253 -0.00103 0.00000 -0.02577 -0.02591 -2.89844 D30 -0.83657 -0.00107 0.00000 -0.02326 -0.02349 -0.86006 D31 -3.01412 0.00118 0.00000 0.00078 0.00086 -3.01326 D32 -0.89389 0.00115 0.00000 0.00071 0.00069 -0.89320 D33 1.14207 0.00112 0.00000 0.00322 0.00311 1.14518 D34 0.04854 0.00057 0.00000 0.02692 0.02694 0.07548 D35 2.70286 -0.00289 0.00000 -0.01025 -0.01078 2.69208 D36 -1.94277 0.00021 0.00000 0.01921 0.01913 -1.92364 D37 0.99963 -0.00104 0.00000 -0.01173 -0.01159 0.98804 D38 -1.12067 -0.00101 0.00000 -0.01163 -0.01140 -1.13206 D39 3.12660 -0.00097 0.00000 -0.01415 -0.01382 3.11278 D40 -1.29055 0.00100 0.00000 0.02569 0.02574 -1.26481 D41 2.87234 0.00103 0.00000 0.02579 0.02594 2.89828 D42 0.83642 0.00107 0.00000 0.02328 0.02351 0.85994 D43 3.01396 -0.00118 0.00000 -0.00076 -0.00084 3.01312 D44 0.89367 -0.00115 0.00000 -0.00066 -0.00065 0.89301 D45 -1.14225 -0.00111 0.00000 -0.00318 -0.00307 -1.14533 D46 1.23086 0.00048 0.00000 0.02854 0.02854 1.25940 D47 -0.48477 0.00060 0.00000 0.03155 0.03153 -0.45323 D48 -1.23187 -0.00047 0.00000 -0.02836 -0.02836 -1.26023 D49 0.48423 -0.00060 0.00000 -0.03141 -0.03140 0.45283 D50 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00003 D51 -2.93775 0.00118 0.00000 0.03705 0.03721 -2.90055 D52 2.93789 -0.00118 0.00000 -0.03723 -0.03739 2.90050 D53 0.00000 0.00000 0.00000 -0.00008 -0.00007 -0.00007 D54 1.14866 -0.00144 0.00000 -0.00818 -0.00830 1.14036 D55 -0.60706 -0.00163 0.00000 0.00777 0.00764 -0.59942 D56 2.96585 0.00042 0.00000 0.02200 0.02172 2.98757 D57 -1.78771 -0.00026 0.00000 0.02881 0.02880 -1.75891 D58 2.73975 -0.00045 0.00000 0.04476 0.04474 2.78449 D59 0.02947 0.00160 0.00000 0.05899 0.05881 0.08829 D60 -1.14825 0.00143 0.00000 0.00807 0.00819 -1.14006 D61 0.60644 0.00163 0.00000 -0.00748 -0.00737 0.59908 D62 -2.96541 -0.00042 0.00000 -0.02228 -0.02200 -2.98741 D63 1.78826 0.00025 0.00000 -0.02895 -0.02894 1.75933 D64 -2.74023 0.00045 0.00000 -0.04451 -0.04449 -2.78472 D65 -0.02889 -0.00160 0.00000 -0.05931 -0.05913 -0.08802 D66 1.20058 0.00110 0.00000 0.01955 0.01934 1.21992 D67 -2.97544 0.00110 0.00000 0.01634 0.01619 -2.95925 D68 -0.97327 0.00100 0.00000 0.01186 0.01178 -0.96149 D69 -0.57510 -0.00147 0.00000 0.00815 0.00803 -0.56707 D70 1.53206 -0.00147 0.00000 0.00493 0.00488 1.53695 D71 -2.74896 -0.00157 0.00000 0.00046 0.00047 -2.74848 D72 2.97801 0.00069 0.00000 0.02616 0.02614 3.00415 D73 -1.19802 0.00070 0.00000 0.02294 0.02300 -1.17502 D74 0.80415 0.00059 0.00000 0.01847 0.01859 0.82274 D75 -0.00084 0.00000 0.00000 0.00025 0.00026 -0.00059 D76 2.08855 -0.00003 0.00000 -0.00180 -0.00185 2.08671 D77 -2.16642 0.00007 0.00000 0.00226 0.00217 -2.16425 D78 -2.09043 0.00004 0.00000 0.00236 0.00240 -2.08803 D79 -0.00104 0.00000 0.00000 0.00030 0.00030 -0.00074 D80 2.02717 0.00011 0.00000 0.00436 0.00432 2.03149 D81 2.16461 -0.00007 0.00000 -0.00175 -0.00166 2.16294 D82 -2.02918 -0.00011 0.00000 -0.00381 -0.00376 -2.03295 D83 -0.00098 0.00000 0.00000 0.00025 0.00025 -0.00072 D84 1.74776 0.00016 0.00000 0.02715 0.02719 1.77495 D85 -0.44344 0.00046 0.00000 0.02532 0.02555 -0.41789 D86 -2.51139 0.00020 0.00000 0.02292 0.02303 -2.48837 D87 -1.20005 -0.00110 0.00000 -0.01965 -0.01943 -1.21948 D88 0.57651 0.00147 0.00000 -0.00860 -0.00848 0.56803 D89 -2.97760 -0.00069 0.00000 -0.02608 -0.02607 -3.00366 D90 2.97609 -0.00111 0.00000 -0.01646 -0.01632 2.95977 D91 -1.53054 0.00146 0.00000 -0.00541 -0.00537 -1.53591 D92 1.19854 -0.00070 0.00000 -0.02290 -0.02295 1.17559 D93 0.97388 -0.00100 0.00000 -0.01197 -0.01188 0.96199 D94 2.75043 0.00157 0.00000 -0.00092 -0.00093 2.74950 D95 -0.80367 -0.00059 0.00000 -0.01840 -0.01852 -0.82219 D96 0.44472 -0.00046 0.00000 -0.02566 -0.02588 0.41884 D97 -1.74657 -0.00017 0.00000 -0.02749 -0.02752 -1.77410 D98 2.51269 -0.00020 0.00000 -0.02327 -0.02338 2.48931 Item Value Threshold Converged? Maximum Force 0.005757 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117962 0.001800 NO RMS Displacement 0.027473 0.001200 NO Predicted change in Energy=-1.621746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415351 -0.000526 0.341917 2 6 0 0.731439 0.694282 -1.002388 3 6 0 0.731329 -0.693467 -1.003187 4 1 0 2.263569 -0.001123 1.429155 5 1 0 0.455299 1.352136 -1.809132 6 1 0 0.454739 -1.350468 -1.810464 7 1 0 3.488975 -0.000534 0.109177 8 8 0 1.797683 -1.148663 -0.232201 9 8 0 1.797960 1.148371 -0.230923 10 6 0 -2.111392 0.704267 -0.658170 11 6 0 -2.111853 -0.702785 -0.658780 12 6 0 -1.170505 -1.363944 0.114450 13 6 0 -0.721244 -0.779831 1.437723 14 6 0 -0.721139 0.778422 1.438554 15 6 0 -1.169543 1.364054 0.115642 16 1 0 -2.676707 1.245524 -1.414322 17 1 0 -2.677581 -1.243009 -1.415364 18 1 0 -1.062359 -2.442940 0.014287 19 1 0 -1.410539 -1.142820 2.212700 20 1 0 -1.410957 1.140669 2.213411 21 1 0 -1.060729 2.443083 0.016572 22 1 0 0.261912 1.181059 1.706722 23 1 0 0.261934 -1.182919 1.704748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263950 0.000000 3 C 2.263935 1.387750 0.000000 4 H 1.097782 2.956926 2.956922 0.000000 5 H 3.209129 1.076968 2.215905 3.948120 0.000000 6 H 3.209219 2.215977 1.076962 3.948129 2.702605 7 H 1.098561 3.053252 3.053215 1.801101 3.835728 8 O 1.424550 2.264180 1.392384 2.072197 3.246953 9 O 1.424528 1.392415 2.264169 2.072194 2.082067 10 C 4.689169 2.863612 3.186496 4.898447 2.886581 11 C 4.689364 3.186562 2.863980 4.898583 3.483716 12 C 3.843047 3.016789 2.305563 3.921555 3.704119 13 C 3.412672 3.199600 2.841736 3.084731 4.058522 14 C 3.412761 2.841700 3.199721 3.084843 3.501516 15 C 3.842491 2.304846 3.016369 3.921132 2.518930 16 H 5.528658 3.476926 3.942515 5.834879 3.158592 17 H 5.528992 3.942723 3.477435 5.835112 4.087147 18 H 4.262298 3.754131 2.704296 4.361893 4.475571 19 H 4.409320 4.277827 3.889916 3.926383 5.087366 20 H 4.409699 3.889792 4.277843 3.926944 4.439423 21 H 4.261479 2.703414 3.753575 4.361249 2.611838 22 H 2.810006 2.792254 3.328334 2.341202 3.525322 23 H 2.809371 3.327598 2.791560 2.340755 4.337194 6 7 8 9 10 6 H 0.000000 7 H 3.835874 0.000000 8 O 2.082099 2.072488 0.000000 9 O 3.247058 2.072481 2.297034 0.000000 10 C 3.483497 5.696462 4.346915 3.957626 0.000000 11 C 2.886739 5.696682 3.957935 4.347008 1.407052 12 C 2.519304 4.854860 2.996107 3.904202 2.399939 13 C 3.501326 4.483110 3.044614 3.584513 2.920245 14 C 4.058445 4.483199 3.584626 3.044647 2.516854 15 C 3.703621 4.854269 3.903738 2.995447 1.386068 16 H 4.086815 6.472197 5.210538 4.629527 1.088258 17 H 3.158969 6.472587 4.629986 5.210765 2.164670 18 H 2.612431 5.166138 3.148928 4.597724 3.384904 19 H 4.439395 5.452968 4.033642 4.638461 3.484942 20 H 5.087058 5.453391 4.638688 4.033854 2.987814 21 H 4.475012 5.165234 4.597069 3.147958 2.140713 22 H 4.337789 3.789756 3.397885 2.472849 3.384172 23 H 3.524481 3.789152 2.472139 3.397222 3.844156 11 12 13 14 15 11 C 0.000000 12 C 1.386056 0.000000 13 C 2.516954 1.514621 0.000000 14 C 2.920081 2.558303 1.558253 0.000000 15 C 2.399896 2.727998 2.558342 1.514637 0.000000 16 H 2.164673 3.378625 4.007500 3.490176 2.150903 17 H 1.088259 2.150868 3.490257 4.007330 3.378600 18 H 2.140700 1.089018 2.215505 3.538663 3.809850 19 H 2.988457 2.123480 1.098853 2.183059 3.277217 20 H 3.484115 3.276666 2.183052 1.098852 2.123397 21 H 3.384886 3.809867 3.538658 2.215502 1.089018 22 H 3.844376 3.326288 2.209987 1.095636 2.148042 23 H 3.384030 2.147953 1.095637 2.210012 3.325877 16 17 18 19 20 16 H 0.000000 17 H 2.488533 0.000000 18 H 4.272213 2.468335 0.000000 19 H 4.523567 3.844253 2.577705 0.000000 20 H 3.843639 4.522639 4.218995 2.283489 0.000000 21 H 2.468398 4.272227 4.886023 4.219485 2.577798 22 H 4.287254 4.925865 4.213240 2.907494 1.748386 23 H 4.925601 4.287128 2.489792 1.748368 2.907983 21 22 23 21 H 0.000000 22 H 2.489717 0.000000 23 H 4.212751 2.363979 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 2.394261 -0.000205 0.407582 2 6 0 0.747750 0.694143 -0.982508 3 6 0 0.747788 -0.693607 -0.983001 4 1 0 2.212748 -0.000578 1.490254 5 1 0 0.493756 1.351792 -1.796662 6 1 0 0.493481 -1.350813 -1.797407 7 1 0 3.473859 -0.000160 0.204345 8 8 0 1.792660 -1.148529 -0.182987 9 8 0 1.792692 1.148505 -0.182214 10 6 0 -2.103447 0.703925 -0.716311 11 6 0 -2.103761 -0.703127 -0.716620 12 6 0 -1.183892 -1.364024 0.082258 13 6 0 -0.771107 -0.779576 1.417214 14 6 0 -0.771168 0.778677 1.417700 15 6 0 -1.183212 1.363974 0.082869 16 1 0 -2.647881 1.244960 -1.487788 17 1 0 -2.648499 -1.243573 -1.488299 18 1 0 -1.072942 -2.443031 -0.014664 19 1 0 -1.481344 -1.142462 2.173095 20 1 0 -1.481991 1.141027 2.173286 21 1 0 -1.071824 2.442992 -0.013423 22 1 0 0.204129 1.181469 1.712612 23 1 0 0.204422 -1.182509 1.711166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097860 1.0247793 0.9593612 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 652.1154394547 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Exo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000096 0.005307 -0.000027 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=164757868. 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) = -500.488547107 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 0.000132238 -0.000000083 -0.000639654 2 6 -0.000535977 0.001381101 0.001107339 3 6 -0.000534360 -0.001383964 0.001105047 4 1 0.000252995 -0.000000319 0.000344384 5 1 0.000289442 -0.000356364 -0.000553615 6 1 0.000292937 0.000357353 -0.000552035 7 1 0.000049468 -0.000000663 0.000215085 8 8 0.001347513 0.000041452 -0.000355470 9 8 0.001352454 -0.000041760 -0.000355529 10 6 -0.001322518 -0.000253004 -0.000005306 11 6 -0.001316249 0.000250873 0.000000082 12 6 0.000990494 -0.000053729 -0.000512275 13 6 -0.000470431 0.000034257 0.000446395 14 6 -0.000470464 -0.000037167 0.000450305 15 6 0.000992895 0.000060909 -0.000510321 16 1 -0.000002410 -0.000009001 -0.000053025 17 1 -0.000001714 0.000008971 -0.000053533 18 1 -0.000294491 -0.000081497 0.000327382 19 1 0.000003372 0.000012799 0.000040985 20 1 0.000006291 -0.000012730 0.000042945 21 1 -0.000297773 0.000082074 0.000328735 22 1 -0.000231282 0.000223164 -0.000411941 23 1 -0.000232430 -0.000222674 -0.000405974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383964 RMS 0.000543004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015108 RMS 0.000248697 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 --- -0.04110 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02903 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06222 0.06463 Eigenvalues --- 0.08231 0.08348 0.08869 0.09357 0.11191 Eigenvalues --- 0.11771 0.12155 0.12716 0.15484 0.16225 Eigenvalues --- 0.16913 0.18889 0.23044 0.23906 0.25521 Eigenvalues --- 0.26043 0.27575 0.28248 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38924 Eigenvalues --- 0.40705 0.40978 0.43201 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D35 1 0.55822 0.55792 -0.18001 0.17992 0.14546 D23 R5 D19 D15 D55 1 -0.14543 -0.13253 -0.11210 0.11202 0.10536 RFO step: Lambda0=3.150345596D-06 Lambda=-2.23178110D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857513 RMS(Int)= 0.00007708 Iteration 2 RMS(Cart)= 0.00006906 RMS(Int)= 0.00004380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07451 0.00027 0.00000 0.00176 0.00179 2.07629 R2 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R3 2.69201 -0.00013 0.00000 0.00076 0.00072 2.69273 R4 2.69197 -0.00013 0.00000 0.00084 0.00080 2.69277 R5 2.62247 0.00089 0.00000 0.00196 0.00205 2.62451 R6 2.03518 0.00012 0.00000 0.00056 0.00056 2.03573 R7 2.63128 0.00053 0.00000 0.00094 0.00100 2.63229 R8 4.35553 0.00064 0.00000 0.02451 0.02454 4.38007 R9 2.03516 0.00012 0.00000 0.00060 0.00060 2.03576 R10 2.63123 0.00052 0.00000 0.00112 0.00119 2.63242 R11 4.35688 0.00064 0.00000 0.02237 0.02239 4.37927 R12 4.42423 0.00052 0.00000 -0.00092 -0.00093 4.42330 R13 4.42339 0.00052 0.00000 -0.00006 -0.00008 4.42331 R14 2.65894 -0.00009 0.00000 0.00190 0.00189 2.66083 R15 2.61929 0.00102 0.00000 0.00041 0.00041 2.61970 R16 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R17 2.61927 0.00101 0.00000 0.00050 0.00050 2.61977 R18 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R19 2.86222 0.00009 0.00000 0.00078 0.00075 2.86296 R20 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R21 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R22 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R23 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07020 R24 2.86225 0.00009 0.00000 0.00070 0.00066 2.86291 R25 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R26 2.07045 0.00016 0.00000 -0.00018 -0.00023 2.07022 R27 2.05795 0.00002 0.00000 0.00010 0.00010 2.05804 A1 1.92298 0.00018 0.00000 -0.00302 -0.00309 1.91989 A2 1.91639 -0.00023 0.00000 0.00262 0.00273 1.91912 A3 1.91642 -0.00023 0.00000 0.00256 0.00268 1.91909 A4 1.91597 -0.00005 0.00000 -0.00019 -0.00016 1.91581 A5 1.91598 -0.00005 0.00000 -0.00025 -0.00021 1.91577 A6 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87363 A7 2.22734 -0.00024 0.00000 -0.00777 -0.00777 2.21957 A8 1.90339 -0.00017 0.00000 -0.00072 -0.00083 1.90256 A9 1.86587 -0.00010 0.00000 -0.00166 -0.00167 1.86420 A10 1.99569 0.00010 0.00000 -0.00069 -0.00075 1.99494 A11 1.54518 0.00016 0.00000 -0.00033 -0.00038 1.54480 A12 1.84234 0.00054 0.00000 0.01943 0.01946 1.86180 A13 2.22749 -0.00024 0.00000 -0.00810 -0.00810 2.21939 A14 1.90344 -0.00017 0.00000 -0.00089 -0.00100 1.90243 A15 1.86564 -0.00010 0.00000 -0.00123 -0.00123 1.86441 A16 1.99578 0.00010 0.00000 -0.00089 -0.00096 1.99482 A17 1.54490 0.00016 0.00000 0.00032 0.00028 1.54519 A18 1.84237 0.00054 0.00000 0.01948 0.01952 1.86189 A19 1.80838 0.00013 0.00000 0.01430 0.01426 1.82264 A20 1.80813 0.00013 0.00000 0.01452 0.01448 1.82261 A21 1.05856 -0.00018 0.00000 0.00273 0.00272 1.06129 A22 1.86684 -0.00004 0.00000 -0.00114 -0.00136 1.86547 A23 1.86685 -0.00004 0.00000 -0.00118 -0.00140 1.86545 A24 2.06744 -0.00011 0.00000 0.00034 0.00033 2.06777 A25 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A26 2.09918 0.00008 0.00000 0.00006 0.00006 2.09924 A27 2.06751 -0.00010 0.00000 0.00019 0.00019 2.06770 A28 2.09080 0.00001 0.00000 -0.00063 -0.00063 2.09017 A29 2.09914 0.00007 0.00000 0.00013 0.00013 2.09927 A30 1.72246 0.00058 0.00000 0.00458 0.00460 1.72706 A31 1.63754 -0.00025 0.00000 -0.00331 -0.00332 1.63421 A32 1.73314 0.00002 0.00000 0.00622 0.00621 1.73935 A33 2.10004 -0.00011 0.00000 -0.00074 -0.00075 2.09929 A34 2.08145 -0.00005 0.00000 -0.00067 -0.00071 2.08074 A35 2.01862 0.00000 0.00000 -0.00187 -0.00186 2.01676 A36 1.96723 0.00007 0.00000 0.00052 0.00053 1.96776 A37 1.87833 -0.00003 0.00000 0.00151 0.00152 1.87985 A38 1.91476 0.00000 0.00000 -0.00487 -0.00490 1.90985 A39 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A40 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94986 A41 1.84365 0.00003 0.00000 0.00031 0.00032 1.84397 A42 1.96726 0.00007 0.00000 0.00047 0.00048 1.96774 A43 1.90709 0.00000 0.00000 0.00004 0.00002 1.90712 A44 1.94731 -0.00006 0.00000 0.00254 0.00255 1.94986 A45 1.87820 -0.00003 0.00000 0.00166 0.00168 1.87988 A46 1.91486 0.00000 0.00000 -0.00495 -0.00498 1.90988 A47 1.84369 0.00003 0.00000 0.00024 0.00025 1.84394 A48 1.72269 0.00058 0.00000 0.00416 0.00418 1.72687 A49 1.63799 -0.00025 0.00000 -0.00389 -0.00391 1.63409 A50 1.73289 0.00002 0.00000 0.00633 0.00633 1.73922 A51 2.09986 -0.00011 0.00000 -0.00048 -0.00048 2.09938 A52 2.08146 -0.00005 0.00000 -0.00064 -0.00068 2.08078 A53 2.01859 0.00000 0.00000 -0.00178 -0.00177 2.01682 A54 2.15620 0.00021 0.00000 -0.00140 -0.00142 2.15477 A55 2.15665 0.00021 0.00000 -0.00187 -0.00190 2.15475 D1 2.59533 0.00007 0.00000 -0.00356 -0.00362 2.59171 D2 -2.59534 -0.00007 0.00000 0.00353 0.00360 -2.59175 D3 -1.57552 -0.00002 0.00000 -0.00404 -0.00404 -1.57956 D4 -0.48301 -0.00017 0.00000 0.00304 0.00318 -0.47983 D5 0.48296 0.00017 0.00000 -0.00297 -0.00310 0.47986 D6 1.57547 0.00002 0.00000 0.00412 0.00412 1.57959 D7 1.96285 -0.00043 0.00000 -0.03503 -0.03499 1.92786 D8 -2.20378 -0.00038 0.00000 -0.03723 -0.03717 -2.24095 D9 -0.12084 -0.00025 0.00000 -0.03861 -0.03863 -0.15947 D10 -1.96280 0.00043 0.00000 0.03487 0.03483 -1.92797 D11 2.20381 0.00038 0.00000 0.03714 0.03708 2.24089 D12 0.12088 0.00025 0.00000 0.03848 0.03850 0.15939 D13 -0.00047 0.00000 0.00000 0.00109 0.00109 0.00062 D14 2.52665 -0.00050 0.00000 -0.01611 -0.01611 2.51054 D15 -1.77255 -0.00001 0.00000 0.00549 0.00550 -1.76706 D16 -2.52705 0.00050 0.00000 0.01699 0.01699 -2.51006 D17 0.00007 0.00000 0.00000 -0.00021 -0.00021 -0.00014 D18 1.98405 0.00049 0.00000 0.02139 0.02140 2.00545 D19 1.77211 0.00001 0.00000 -0.00441 -0.00442 1.76769 D20 -1.98396 -0.00049 0.00000 -0.02161 -0.02162 -2.00558 D21 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D22 -0.07559 -0.00013 0.00000 -0.02392 -0.02392 -0.09952 D23 -2.69171 0.00041 0.00000 -0.00757 -0.00754 -2.69925 D24 1.92374 -0.00006 0.00000 -0.01632 -0.01627 1.90748 D25 -0.98815 0.00011 0.00000 0.00182 0.00182 -0.98633 D26 1.13191 0.00004 0.00000 0.00119 0.00118 1.13309 D27 -3.11290 -0.00001 0.00000 -0.00048 -0.00050 -3.11340 D28 1.26468 -0.00010 0.00000 -0.00695 -0.00695 1.25773 D29 -2.89844 -0.00017 0.00000 -0.00758 -0.00760 -2.90603 D30 -0.86006 -0.00022 0.00000 -0.00925 -0.00927 -0.86933 D31 -3.01326 0.00010 0.00000 -0.00581 -0.00579 -3.01906 D32 -0.89320 0.00003 0.00000 -0.00644 -0.00644 -0.89963 D33 1.14518 -0.00002 0.00000 -0.00811 -0.00811 1.13706 D34 0.07548 0.00013 0.00000 0.02425 0.02426 0.09974 D35 2.69208 -0.00041 0.00000 0.00675 0.00671 2.69879 D36 -1.92364 0.00006 0.00000 0.01621 0.01615 -1.90749 D37 0.98804 -0.00011 0.00000 -0.00172 -0.00173 0.98631 D38 -1.13206 -0.00004 0.00000 -0.00102 -0.00101 -1.13308 D39 3.11278 0.00001 0.00000 0.00063 0.00065 3.11343 D40 -1.26481 0.00010 0.00000 0.00706 0.00706 -1.25774 D41 2.89828 0.00017 0.00000 0.00776 0.00778 2.90606 D42 0.85994 0.00022 0.00000 0.00941 0.00944 0.86937 D43 3.01312 -0.00010 0.00000 0.00593 0.00592 3.01903 D44 0.89301 -0.00003 0.00000 0.00664 0.00663 0.89964 D45 -1.14533 0.00002 0.00000 0.00829 0.00829 -1.13704 D46 1.25940 0.00019 0.00000 0.01666 0.01667 1.27607 D47 -0.45323 0.00014 0.00000 0.00700 0.00698 -0.44626 D48 -1.26023 -0.00019 0.00000 -0.01580 -0.01581 -1.27604 D49 0.45283 -0.00013 0.00000 -0.00653 -0.00650 0.44633 D50 0.00003 0.00000 0.00000 -0.00021 -0.00021 -0.00018 D51 -2.90055 0.00009 0.00000 0.00121 0.00121 -2.89933 D52 2.90050 -0.00009 0.00000 -0.00138 -0.00139 2.89912 D53 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00004 D54 1.14036 -0.00022 0.00000 -0.00139 -0.00140 1.13897 D55 -0.59942 -0.00025 0.00000 0.00077 0.00077 -0.59864 D56 2.98757 0.00015 0.00000 0.00855 0.00854 2.99611 D57 -1.75891 -0.00012 0.00000 -0.00011 -0.00011 -1.75903 D58 2.78449 -0.00015 0.00000 0.00205 0.00206 2.78655 D59 0.08829 0.00025 0.00000 0.00983 0.00983 0.09811 D60 -1.14006 0.00022 0.00000 0.00116 0.00117 -1.13889 D61 0.59908 0.00025 0.00000 -0.00011 -0.00012 0.59896 D62 -2.98741 -0.00015 0.00000 -0.00889 -0.00889 -2.99629 D63 1.75933 0.00012 0.00000 -0.00038 -0.00037 1.75896 D64 -2.78472 0.00015 0.00000 -0.00165 -0.00166 -2.78637 D65 -0.08802 -0.00025 0.00000 -0.01043 -0.01042 -0.09845 D66 1.21992 0.00022 0.00000 0.00296 0.00297 1.22289 D67 -2.95925 0.00023 0.00000 0.00434 0.00435 -2.95490 D68 -0.96149 0.00025 0.00000 0.00301 0.00303 -0.95846 D69 -0.56707 -0.00029 0.00000 -0.00025 -0.00025 -0.56732 D70 1.53695 -0.00027 0.00000 0.00113 0.00113 1.53807 D71 -2.74848 -0.00025 0.00000 -0.00020 -0.00019 -2.74867 D72 3.00415 0.00011 0.00000 0.00795 0.00795 3.01210 D73 -1.17502 0.00012 0.00000 0.00932 0.00932 -1.16570 D74 0.82274 0.00014 0.00000 0.00800 0.00801 0.83074 D75 -0.00059 0.00000 0.00000 0.00072 0.00072 0.00013 D76 2.08671 0.00000 0.00000 0.00314 0.00315 2.08986 D77 -2.16425 0.00000 0.00000 0.00495 0.00498 -2.15928 D78 -2.08803 0.00000 0.00000 -0.00154 -0.00155 -2.08958 D79 -0.00074 0.00000 0.00000 0.00089 0.00089 0.00015 D80 2.03149 0.00000 0.00000 0.00270 0.00271 2.03420 D81 2.16294 0.00000 0.00000 -0.00340 -0.00343 2.15951 D82 -2.03295 0.00000 0.00000 -0.00098 -0.00099 -2.03394 D83 -0.00072 0.00000 0.00000 0.00083 0.00083 0.00010 D84 1.77495 0.00015 0.00000 0.00440 0.00437 1.77932 D85 -0.41789 0.00011 0.00000 0.00554 0.00551 -0.41238 D86 -2.48837 0.00013 0.00000 0.00397 0.00395 -2.48442 D87 -1.21948 -0.00022 0.00000 -0.00340 -0.00341 -1.22289 D88 0.56803 0.00029 0.00000 -0.00099 -0.00099 0.56704 D89 -3.00366 -0.00011 0.00000 -0.00824 -0.00824 -3.01190 D90 2.95977 -0.00023 0.00000 -0.00486 -0.00487 2.95490 D91 -1.53591 0.00027 0.00000 -0.00245 -0.00245 -1.53836 D92 1.17559 -0.00013 0.00000 -0.00970 -0.00969 1.16589 D93 0.96199 -0.00025 0.00000 -0.00350 -0.00352 0.95847 D94 2.74950 0.00025 0.00000 -0.00109 -0.00110 2.74840 D95 -0.82219 -0.00014 0.00000 -0.00834 -0.00834 -0.83053 D96 0.41884 -0.00011 0.00000 -0.00664 -0.00662 0.41222 D97 -1.77410 -0.00016 0.00000 -0.00542 -0.00538 -1.77948 D98 2.48931 -0.00013 0.00000 -0.00510 -0.00507 2.48423 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043464 0.001800 NO RMS Displacement 0.008561 0.001200 NO Predicted change in Energy=-1.118814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.426971 -0.000656 0.338938 2 6 0 0.740067 0.694737 -1.000622 3 6 0 0.739687 -0.694095 -1.001257 4 1 0 2.256799 -0.001142 1.424406 5 1 0 0.460782 1.346082 -1.811946 6 1 0 0.460508 -1.344395 -1.813476 7 1 0 3.504553 -0.000728 0.127682 8 8 0 1.820540 -1.148287 -0.248957 9 8 0 1.820961 1.147799 -0.247825 10 6 0 -2.118947 0.704723 -0.655679 11 6 0 -2.119200 -0.703329 -0.656418 12 6 0 -1.176790 -1.364773 0.115749 13 6 0 -0.726489 -0.779829 1.438754 14 6 0 -0.726229 0.778595 1.439597 15 6 0 -1.176499 1.365089 0.117299 16 1 0 -2.684396 1.245378 -1.412243 17 1 0 -2.684865 -1.242995 -1.413521 18 1 0 -1.075068 -2.444917 0.020774 19 1 0 -1.413531 -1.142800 2.215827 20 1 0 -1.413036 1.140949 2.217172 21 1 0 -1.074280 2.445271 0.023327 22 1 0 0.257268 1.183685 1.701864 23 1 0 0.256839 -1.185527 1.700683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263546 0.000000 3 C 2.263605 1.388832 0.000000 4 H 1.098726 2.943720 2.943748 0.000000 5 H 3.210281 1.077264 2.212990 3.938866 0.000000 6 H 3.210218 2.212904 1.077279 3.938892 2.690477 7 H 1.098094 3.065799 3.065900 1.799551 3.852349 8 O 1.424934 2.264765 1.393014 2.075189 3.242492 9 O 1.424952 1.392946 2.264814 2.075181 2.082277 10 C 4.706612 2.879765 3.201235 4.896137 2.898845 11 C 4.706608 3.201324 2.879624 4.896148 3.491653 12 C 3.859757 3.026914 2.317412 3.919389 3.707612 13 C 3.429434 3.205571 2.847925 3.083273 4.061547 14 C 3.429483 2.848108 3.205541 3.083290 3.507645 15 C 3.859972 2.317831 3.027074 3.919522 2.530423 16 H 5.544845 3.492790 3.956616 5.832307 3.172073 17 H 5.544853 3.956697 3.492680 5.832330 4.093551 18 H 4.282513 3.767677 2.720894 4.363893 4.482117 19 H 4.424552 4.284865 3.897090 3.924417 5.092204 20 H 4.424554 3.897326 4.284844 3.924352 4.448266 21 H 4.282631 2.721156 3.767740 4.363949 2.633032 22 H 2.822737 2.788475 3.326507 2.340710 3.523443 23 H 2.822720 3.326553 2.788392 2.340714 4.334651 6 7 8 9 10 6 H 0.000000 7 H 3.852239 0.000000 8 O 2.082274 2.072353 0.000000 9 O 3.242394 2.072342 2.296086 0.000000 10 C 3.491843 5.721457 4.372485 3.985666 0.000000 11 C 2.899076 5.721456 3.985670 4.372469 1.408052 12 C 2.530429 4.876037 3.027188 3.928322 2.401161 13 C 3.507805 4.497513 3.077578 3.612450 2.920528 14 C 4.061762 4.497553 3.612495 3.077642 2.517003 15 C 3.707962 4.876250 3.928542 3.027424 1.386286 16 H 4.093693 6.498248 5.232333 4.654420 1.088315 17 H 3.172320 6.498263 4.654445 5.232323 2.165223 18 H 2.633176 5.192150 3.184109 4.622416 3.386370 19 H 4.448364 5.463719 4.066252 4.666729 3.486618 20 H 5.092467 5.463705 4.666734 4.066324 2.990297 21 H 4.482297 5.192255 4.622529 3.184238 2.140535 22 H 4.334756 3.798123 3.418715 2.499542 3.381392 23 H 3.523639 3.798122 2.499529 3.418709 3.843156 11 12 13 14 15 11 C 0.000000 12 C 1.386321 0.000000 13 C 2.516990 1.515016 0.000000 14 C 2.920573 2.559220 1.558425 0.000000 15 C 2.401183 2.729863 2.559185 1.514988 0.000000 16 H 2.165220 3.379426 4.007873 3.490744 2.151182 17 H 1.088311 2.151229 3.490735 4.007912 3.379450 18 H 2.140544 1.089072 2.214654 3.539177 3.812578 19 H 2.990133 2.125005 1.098916 2.183272 3.278645 20 H 3.486767 3.278785 2.183271 1.098921 2.125007 21 H 3.386384 3.812544 3.539162 2.214672 1.089070 22 H 3.843165 3.326698 2.211876 1.095513 2.144631 23 H 3.381420 2.144630 1.095505 2.211869 3.326741 16 17 18 19 20 16 H 0.000000 17 H 2.488373 0.000000 18 H 4.273376 2.468454 0.000000 19 H 4.525637 3.846882 2.574553 0.000000 20 H 3.847066 4.525778 4.218628 2.283749 0.000000 21 H 2.468416 4.273386 4.890189 4.218579 2.574679 22 H 4.284257 4.924484 4.215203 2.910027 1.748509 23 H 4.924476 4.284296 2.486389 1.748523 2.909937 21 22 23 21 H 0.000000 22 H 2.486384 0.000000 23 H 4.215222 2.369213 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 2.400328 0.000097 0.420169 2 6 0 0.758214 0.694287 -0.974535 3 6 0 0.758120 -0.694545 -0.974295 4 1 0 2.194585 0.000261 1.499460 5 1 0 0.505612 1.345059 -1.795013 6 1 0 0.505900 -1.345417 -1.794833 7 1 0 3.484269 0.000118 0.244431 8 8 0 1.813758 -1.148034 -0.186600 9 8 0 1.813705 1.148052 -0.186922 10 6 0 -2.110592 0.703887 -0.723718 11 6 0 -2.110552 -0.704165 -0.723565 12 6 0 -1.193895 -1.364922 0.079570 13 6 0 -0.787416 -0.779047 1.416281 14 6 0 -0.787480 0.779378 1.416137 15 6 0 -1.194174 1.364941 0.079385 16 1 0 -2.650981 1.243944 -1.498797 17 1 0 -2.650934 -1.244429 -1.498500 18 1 0 -1.088902 -2.445104 -0.011322 19 1 0 -1.499548 -1.141672 2.170594 20 1 0 -1.499533 1.142078 2.170496 21 1 0 -1.089128 2.445085 -0.011868 22 1 0 0.186792 1.184841 1.710317 23 1 0 0.186852 -1.184372 1.710635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093586 1.0139454 0.9497352 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 650.6374650149 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Exo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000212 0.002112 -0.000045 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=164757868. 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=0.66D-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 0.000090823 -0.000000687 -0.000599751 2 6 0.000264423 -0.000240830 0.000057737 3 6 0.000298505 0.000241754 0.000048028 4 1 -0.000195472 0.000000187 -0.000111918 5 1 -0.000046177 0.000005842 0.000041524 6 1 -0.000055747 -0.000006860 0.000049957 7 1 -0.000070555 -0.000001598 -0.000028721 8 8 0.000159033 0.000157032 0.000210949 9 8 0.000167503 -0.000157591 0.000210890 10 6 0.000030381 0.000061431 0.000005614 11 6 0.000049614 -0.000064502 0.000007368 12 6 -0.000361580 0.000050521 -0.000022119 13 6 -0.000000011 0.000012935 0.000011919 14 6 0.000000508 -0.000015487 0.000020132 15 6 -0.000340860 -0.000041749 -0.000030391 16 1 -0.000016604 0.000006922 0.000025372 17 1 -0.000015254 -0.000007542 0.000024015 18 1 0.000038076 0.000006660 0.000008522 19 1 -0.000023585 0.000002928 -0.000047859 20 1 -0.000023683 -0.000003345 -0.000048719 21 1 0.000030633 -0.000005368 0.000014069 22 1 0.000008506 -0.000089626 0.000074468 23 1 0.000011520 0.000088973 0.000078915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599751 RMS 0.000132438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322516 RMS 0.000061761 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 --- -0.04200 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01501 Eigenvalues --- 0.01823 0.01977 0.02289 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 0.05484 0.06210 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09324 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16218 Eigenvalues --- 0.16905 0.18876 0.22983 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28221 0.29810 0.30385 Eigenvalues --- 0.30982 0.32066 0.33282 0.33972 0.35163 Eigenvalues --- 0.35183 0.36041 0.36144 0.38801 0.38923 Eigenvalues --- 0.40703 0.40971 0.43202 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56379 -0.56282 -0.17310 0.17297 0.14709 D35 R5 D15 D19 D55 1 -0.14695 0.13289 -0.11399 0.11382 -0.10529 RFO step: Lambda0=2.354193283D-06 Lambda=-7.93851122D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185821 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R2 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R3 2.69273 -0.00032 0.00000 -0.00106 -0.00106 2.69167 R4 2.69277 -0.00032 0.00000 -0.00118 -0.00118 2.69159 R5 2.62451 -0.00015 0.00000 0.00068 0.00068 2.62519 R6 2.03573 -0.00002 0.00000 0.00007 0.00007 2.03580 R7 2.63229 -0.00001 0.00000 0.00002 0.00002 2.63231 R8 4.38007 0.00024 0.00000 -0.00396 -0.00396 4.37610 R9 2.03576 -0.00002 0.00000 -0.00002 -0.00002 2.03574 R10 2.63242 -0.00001 0.00000 -0.00036 -0.00036 2.63206 R11 4.37927 0.00023 0.00000 -0.00076 -0.00076 4.37852 R12 4.42330 0.00003 0.00000 0.01150 0.01150 4.43480 R13 4.42331 0.00003 0.00000 0.01161 0.01161 4.43491 R14 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R15 2.61970 -0.00006 0.00000 0.00053 0.00053 2.62023 R16 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05658 R17 2.61977 -0.00007 0.00000 0.00032 0.00032 2.62008 R18 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R19 2.86296 -0.00004 0.00000 0.00019 0.00019 2.86316 R20 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R21 2.94500 -0.00014 0.00000 -0.00043 -0.00043 2.94456 R22 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R23 2.07020 0.00002 0.00000 0.00005 0.00005 2.07025 R24 2.86291 -0.00003 0.00000 0.00035 0.00035 2.86326 R25 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R26 2.07022 0.00002 0.00000 0.00001 0.00001 2.07023 R27 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 A1 1.91989 0.00011 0.00000 0.00079 0.00079 1.92068 A2 1.91912 -0.00013 0.00000 -0.00117 -0.00117 1.91795 A3 1.91909 -0.00013 0.00000 -0.00106 -0.00106 1.91803 A4 1.91581 -0.00001 0.00000 0.00033 0.00033 1.91614 A5 1.91577 -0.00001 0.00000 0.00043 0.00043 1.91620 A6 1.87363 0.00017 0.00000 0.00068 0.00067 1.87431 A7 2.21957 0.00003 0.00000 -0.00130 -0.00130 2.21827 A8 1.90256 -0.00002 0.00000 -0.00045 -0.00045 1.90211 A9 1.86420 -0.00001 0.00000 0.00032 0.00032 1.86452 A10 1.99494 -0.00001 0.00000 -0.00033 -0.00033 1.99460 A11 1.54480 -0.00007 0.00000 0.00026 0.00026 1.54506 A12 1.86180 0.00011 0.00000 0.00309 0.00309 1.86489 A13 2.21939 0.00003 0.00000 -0.00072 -0.00072 2.21866 A14 1.90243 -0.00002 0.00000 -0.00007 -0.00007 1.90236 A15 1.86441 -0.00002 0.00000 -0.00042 -0.00042 1.86399 A16 1.99482 -0.00001 0.00000 0.00003 0.00003 1.99485 A17 1.54519 -0.00007 0.00000 -0.00089 -0.00089 1.54429 A18 1.86189 0.00011 0.00000 0.00288 0.00288 1.86477 A19 1.82264 0.00011 0.00000 0.00115 0.00114 1.82378 A20 1.82261 0.00011 0.00000 0.00107 0.00106 1.82368 A21 1.06129 -0.00005 0.00000 -0.00399 -0.00399 1.05730 A22 1.86547 -0.00006 0.00000 -0.00005 -0.00005 1.86543 A23 1.86545 -0.00006 0.00000 0.00002 0.00002 1.86547 A24 2.06777 -0.00002 0.00000 -0.00034 -0.00034 2.06743 A25 2.09016 0.00002 0.00000 0.00031 0.00031 2.09047 A26 2.09924 0.00001 0.00000 0.00014 0.00014 2.09938 A27 2.06770 -0.00002 0.00000 -0.00010 -0.00010 2.06760 A28 2.09017 0.00002 0.00000 0.00027 0.00027 2.09044 A29 2.09927 0.00000 0.00000 0.00003 0.00003 2.09931 A30 1.72706 0.00007 0.00000 0.00012 0.00012 1.72718 A31 1.63421 -0.00006 0.00000 0.00052 0.00052 1.63473 A32 1.73935 -0.00002 0.00000 0.00040 0.00040 1.73975 A33 2.09929 0.00002 0.00000 -0.00016 -0.00016 2.09913 A34 2.08074 -0.00001 0.00000 0.00002 0.00002 2.08076 A35 2.01676 -0.00001 0.00000 -0.00032 -0.00032 2.01644 A36 1.96776 0.00000 0.00000 -0.00019 -0.00019 1.96757 A37 1.87985 -0.00001 0.00000 -0.00015 -0.00015 1.87969 A38 1.90985 0.00000 0.00000 0.00063 0.00063 1.91048 A39 1.90712 -0.00001 0.00000 0.00025 0.00025 1.90737 A40 1.94986 -0.00001 0.00000 -0.00081 -0.00081 1.94905 A41 1.84397 0.00003 0.00000 0.00032 0.00032 1.84429 A42 1.96774 0.00000 0.00000 -0.00015 -0.00015 1.96760 A43 1.90712 -0.00001 0.00000 0.00028 0.00028 1.90739 A44 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A45 1.87988 -0.00001 0.00000 -0.00026 -0.00026 1.87962 A46 1.90988 0.00000 0.00000 0.00059 0.00059 1.91047 A47 1.84394 0.00003 0.00000 0.00041 0.00041 1.84435 A48 1.72687 0.00007 0.00000 0.00078 0.00078 1.72765 A49 1.63409 -0.00007 0.00000 0.00116 0.00116 1.63525 A50 1.73922 -0.00002 0.00000 0.00053 0.00053 1.73975 A51 2.09938 0.00002 0.00000 -0.00048 -0.00049 2.09890 A52 2.08078 -0.00001 0.00000 -0.00011 -0.00011 2.08067 A53 2.01682 -0.00001 0.00000 -0.00049 -0.00049 2.01633 A54 2.15477 0.00002 0.00000 0.00100 0.00099 2.15576 A55 2.15475 0.00002 0.00000 0.00109 0.00108 2.15583 D1 2.59171 0.00001 0.00000 0.00198 0.00198 2.59369 D2 -2.59175 -0.00001 0.00000 -0.00184 -0.00184 -2.59359 D3 -1.57956 -0.00001 0.00000 0.00214 0.00214 -1.57741 D4 -0.47983 -0.00003 0.00000 -0.00168 -0.00167 -0.48150 D5 0.47986 0.00003 0.00000 0.00163 0.00162 0.48148 D6 1.57959 0.00002 0.00000 -0.00220 -0.00219 1.57739 D7 1.92786 -0.00007 0.00000 -0.00075 -0.00075 1.92711 D8 -2.24095 -0.00002 0.00000 -0.00031 -0.00031 -2.24126 D9 -0.15947 0.00006 0.00000 0.00079 0.00079 -0.15869 D10 -1.92797 0.00007 0.00000 0.00110 0.00111 -1.92686 D11 2.24089 0.00002 0.00000 0.00053 0.00053 2.24142 D12 0.15939 -0.00006 0.00000 -0.00050 -0.00050 0.15889 D13 0.00062 0.00000 0.00000 -0.00187 -0.00187 -0.00125 D14 2.51054 -0.00001 0.00000 -0.00311 -0.00311 2.50743 D15 -1.76706 0.00010 0.00000 0.00000 0.00000 -1.76705 D16 -2.51006 0.00001 0.00000 0.00170 0.00170 -2.50835 D17 -0.00014 0.00000 0.00000 0.00046 0.00046 0.00032 D18 2.00545 0.00011 0.00000 0.00358 0.00358 2.00903 D19 1.76769 -0.00010 0.00000 -0.00186 -0.00185 1.76584 D20 -2.00558 -0.00011 0.00000 -0.00309 -0.00309 -2.00867 D21 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 D22 -0.09952 0.00005 0.00000 0.00008 0.00008 -0.09943 D23 -2.69925 0.00005 0.00000 0.00353 0.00353 -2.69571 D24 1.90748 0.00008 0.00000 0.00185 0.00185 1.90933 D25 -0.98633 0.00000 0.00000 -0.00010 -0.00010 -0.98644 D26 1.13309 0.00002 0.00000 -0.00021 -0.00021 1.13288 D27 -3.11340 -0.00001 0.00000 -0.00037 -0.00037 -3.11377 D28 1.25773 0.00000 0.00000 -0.00133 -0.00133 1.25640 D29 -2.90603 0.00002 0.00000 -0.00143 -0.00143 -2.90746 D30 -0.86933 -0.00001 0.00000 -0.00159 -0.00159 -0.87093 D31 -3.01906 -0.00002 0.00000 -0.00125 -0.00125 -3.02031 D32 -0.89963 0.00000 0.00000 -0.00135 -0.00135 -0.90099 D33 1.13706 -0.00003 0.00000 -0.00152 -0.00152 1.13555 D34 0.09974 -0.00005 0.00000 -0.00083 -0.00083 0.09891 D35 2.69879 -0.00004 0.00000 -0.00218 -0.00218 2.69661 D36 -1.90749 -0.00008 0.00000 -0.00180 -0.00180 -1.90928 D37 0.98631 0.00000 0.00000 0.00000 0.00000 0.98631 D38 -1.13308 -0.00002 0.00000 0.00003 0.00003 -1.13305 D39 3.11343 0.00001 0.00000 0.00017 0.00017 3.11360 D40 -1.25774 0.00000 0.00000 0.00119 0.00119 -1.25655 D41 2.90606 -0.00002 0.00000 0.00121 0.00121 2.90727 D42 0.86937 0.00001 0.00000 0.00136 0.00136 0.87074 D43 3.01903 0.00002 0.00000 0.00112 0.00112 3.02015 D44 0.89964 0.00000 0.00000 0.00115 0.00115 0.90079 D45 -1.13704 0.00003 0.00000 0.00129 0.00129 -1.13574 D46 1.27607 0.00002 0.00000 -0.00536 -0.00537 1.27071 D47 -0.44626 -0.00004 0.00000 -0.00530 -0.00530 -0.45155 D48 -1.27604 -0.00002 0.00000 0.00479 0.00479 -1.27125 D49 0.44633 0.00004 0.00000 0.00486 0.00486 0.45119 D50 -0.00018 0.00000 0.00000 0.00049 0.00049 0.00031 D51 -2.89933 -0.00001 0.00000 -0.00049 -0.00049 -2.89982 D52 2.89912 0.00001 0.00000 0.00101 0.00101 2.90013 D53 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D54 1.13897 -0.00002 0.00000 -0.00012 -0.00012 1.13885 D55 -0.59864 0.00001 0.00000 -0.00186 -0.00186 -0.60050 D56 2.99611 0.00000 0.00000 0.00097 0.00097 2.99707 D57 -1.75903 -0.00003 0.00000 -0.00067 -0.00066 -1.75969 D58 2.78655 0.00000 0.00000 -0.00240 -0.00240 2.78414 D59 0.09811 -0.00001 0.00000 0.00042 0.00042 0.09853 D60 -1.13889 0.00002 0.00000 0.00018 0.00018 -1.13871 D61 0.59896 -0.00001 0.00000 0.00083 0.00083 0.59979 D62 -2.99629 0.00000 0.00000 -0.00038 -0.00038 -2.99667 D63 1.75896 0.00003 0.00000 0.00120 0.00120 1.76015 D64 -2.78637 0.00000 0.00000 0.00184 0.00184 -2.78453 D65 -0.09845 0.00001 0.00000 0.00064 0.00064 -0.09781 D66 1.22289 0.00005 0.00000 -0.00023 -0.00023 1.22266 D67 -2.95490 0.00003 0.00000 -0.00014 -0.00014 -2.95504 D68 -0.95846 0.00006 0.00000 0.00048 0.00048 -0.95798 D69 -0.56732 0.00000 0.00000 -0.00066 -0.00066 -0.56798 D70 1.53807 -0.00002 0.00000 -0.00056 -0.00056 1.53751 D71 -2.74867 0.00001 0.00000 0.00006 0.00006 -2.74861 D72 3.01210 -0.00001 0.00000 0.00042 0.00042 3.01252 D73 -1.16570 -0.00003 0.00000 0.00052 0.00052 -1.16518 D74 0.83074 0.00000 0.00000 0.00114 0.00114 0.83188 D75 0.00013 0.00000 0.00000 -0.00065 -0.00065 -0.00052 D76 2.08986 -0.00001 0.00000 -0.00087 -0.00087 2.08899 D77 -2.15928 0.00001 0.00000 -0.00068 -0.00068 -2.15996 D78 -2.08958 0.00001 0.00000 -0.00051 -0.00051 -2.09009 D79 0.00015 0.00000 0.00000 -0.00073 -0.00073 -0.00058 D80 2.03420 0.00002 0.00000 -0.00054 -0.00054 2.03365 D81 2.15951 -0.00001 0.00000 -0.00058 -0.00058 2.15893 D82 -2.03394 -0.00002 0.00000 -0.00081 -0.00081 -2.03475 D83 0.00010 0.00000 0.00000 -0.00062 -0.00062 -0.00051 D84 1.77932 -0.00005 0.00000 -0.00488 -0.00488 1.77444 D85 -0.41238 -0.00004 0.00000 -0.00452 -0.00452 -0.41690 D86 -2.48442 -0.00004 0.00000 -0.00459 -0.00459 -2.48901 D87 -1.22289 -0.00005 0.00000 0.00037 0.00037 -1.22252 D88 0.56704 0.00000 0.00000 0.00191 0.00191 0.56894 D89 -3.01190 0.00001 0.00000 -0.00072 -0.00072 -3.01262 D90 2.95490 -0.00003 0.00000 0.00029 0.00029 2.95519 D91 -1.53836 0.00002 0.00000 0.00183 0.00183 -1.53653 D92 1.16589 0.00002 0.00000 -0.00080 -0.00080 1.16509 D93 0.95847 -0.00006 0.00000 -0.00036 -0.00036 0.95811 D94 2.74840 -0.00001 0.00000 0.00118 0.00117 2.74957 D95 -0.83053 -0.00001 0.00000 -0.00145 -0.00146 -0.83199 D96 0.41222 0.00004 0.00000 0.00550 0.00550 0.41772 D97 -1.77948 0.00005 0.00000 0.00585 0.00585 -1.77363 D98 2.48423 0.00004 0.00000 0.00564 0.00564 2.48988 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009723 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.792078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.430276 -0.000441 0.336016 2 6 0 0.739944 0.695078 -0.998345 3 6 0 0.740054 -0.694113 -0.999260 4 1 0 2.261515 -0.001080 1.421628 5 1 0 0.460857 1.345392 -1.810610 6 1 0 0.460145 -1.343718 -1.811769 7 1 0 3.507328 -0.000472 0.122537 8 8 0 1.822624 -1.147918 -0.249549 9 8 0 1.822879 1.147781 -0.248252 10 6 0 -2.118624 0.704615 -0.656483 11 6 0 -2.119040 -0.703175 -0.657128 12 6 0 -1.177082 -1.364638 0.115875 13 6 0 -0.728589 -0.779856 1.439681 14 6 0 -0.728296 0.778339 1.440444 15 6 0 -1.175895 1.364641 0.116945 16 1 0 -2.684137 1.245571 -1.412760 17 1 0 -2.684886 -1.243083 -1.413915 18 1 0 -1.075569 -2.444846 0.021383 19 1 0 -1.416774 -1.143023 2.215606 20 1 0 -1.416785 1.141022 2.216310 21 1 0 -1.073961 2.444925 0.023733 22 1 0 0.254982 1.182580 1.704850 23 1 0 0.254679 -1.184745 1.703189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263071 0.000000 3 C 2.262960 1.389191 0.000000 4 H 1.098651 2.942123 2.942080 0.000000 5 H 3.209031 1.077299 2.212650 3.937350 0.000000 6 H 3.209172 2.212835 1.077269 3.937318 2.689111 7 H 1.098005 3.065711 3.065513 1.799914 3.850895 8 O 1.424370 2.264846 1.392825 2.073812 3.241592 9 O 1.424329 1.392957 2.264750 2.073833 2.082094 10 C 4.708997 2.878953 3.200934 4.899202 2.897642 11 C 4.709187 3.200832 2.879506 4.899329 3.490417 12 C 3.862969 3.026368 2.317012 3.922784 3.706542 13 C 3.435694 3.205619 2.848280 3.089910 4.061509 14 C 3.435525 2.847868 3.205670 3.089793 3.507846 15 C 3.862112 2.315734 3.025763 3.922140 2.528793 16 H 5.546890 3.492723 3.957075 5.835013 3.171630 17 H 5.547188 3.957098 3.493354 5.835217 4.093075 18 H 4.285447 3.767632 2.720895 4.366785 4.481373 19 H 4.431494 4.284802 3.897280 3.932460 5.091966 20 H 4.431514 3.896710 4.284806 3.932659 4.447852 21 H 4.284509 2.719717 3.767058 4.366057 2.632386 22 H 2.829337 2.789284 3.327083 2.346794 3.525245 23 H 2.829304 3.326786 2.789183 2.346856 4.334846 6 7 8 9 10 6 H 0.000000 7 H 3.851126 0.000000 8 O 2.082118 2.072030 0.000000 9 O 3.241789 2.072037 2.295699 0.000000 10 C 3.490044 5.723230 4.373890 3.987292 0.000000 11 C 2.897531 5.723433 3.987559 4.374007 1.407790 12 C 2.529182 4.879005 3.029643 3.929963 2.401009 13 C 3.507557 4.503921 3.081827 3.615922 2.920575 14 C 4.061084 4.503769 3.615762 3.081668 2.517052 15 C 3.705640 4.878129 3.929171 3.028703 1.386565 16 H 4.092694 6.499539 5.233808 4.656054 1.088298 17 H 3.171692 6.499867 4.656441 5.234018 2.165151 18 H 2.632744 5.195011 3.186683 4.623924 3.386232 19 H 4.447792 5.471119 4.070713 4.670517 3.486439 20 H 5.091386 5.471177 4.670490 4.070569 2.989309 21 H 4.480666 5.194029 4.623139 3.185631 2.140723 22 H 4.334845 3.805402 3.421754 2.504820 3.382063 23 H 3.524545 3.805350 2.504594 3.421703 3.843215 11 12 13 14 15 11 C 0.000000 12 C 1.386488 0.000000 13 C 2.517110 1.515117 0.000000 14 C 2.920421 2.558953 1.558195 0.000000 15 C 2.400952 2.729279 2.559019 1.515171 0.000000 16 H 2.165162 3.379516 4.007860 3.490614 2.151504 17 H 1.088305 2.151395 3.490657 4.007711 3.379468 18 H 2.140707 1.089074 2.214533 3.538821 3.812005 19 H 2.989857 2.124956 1.098885 2.183234 3.278838 20 H 3.485809 3.278356 2.183240 1.098874 2.124939 21 H 3.386191 3.812072 3.538842 2.214512 1.089079 22 H 3.843304 3.326255 2.211082 1.095517 2.145227 23 H 3.381944 2.145197 1.095531 2.211102 3.325971 16 17 18 19 20 16 H 0.000000 17 H 2.488654 0.000000 18 H 4.273574 2.468646 0.000000 19 H 4.525111 3.845977 2.574059 0.000000 20 H 3.845420 4.524441 4.218125 2.284045 0.000000 21 H 2.468730 4.273559 4.889772 4.218435 2.573924 22 H 4.285076 4.924769 4.214576 2.909307 1.748749 23 H 4.924654 4.284948 2.487145 1.748733 2.909686 21 22 23 21 H 0.000000 22 H 2.487118 0.000000 23 H 4.214304 2.367326 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 2.403105 -0.000367 0.418899 2 6 0 0.758407 0.695044 -0.971375 3 6 0 0.758580 -0.694147 -0.972215 4 1 0 2.198071 -0.000956 1.498249 5 1 0 0.506674 1.345311 -1.792566 6 1 0 0.506062 -1.343800 -1.793611 7 1 0 3.486704 -0.000383 0.241622 8 8 0 1.815436 -1.147889 -0.186635 9 8 0 1.815597 1.147811 -0.185447 10 6 0 -2.110009 0.704529 -0.725469 11 6 0 -2.110371 -0.703261 -0.726055 12 6 0 -1.194823 -1.364662 0.078103 13 6 0 -0.790943 -0.779803 1.416162 14 6 0 -0.790710 0.778392 1.416854 15 6 0 -1.193734 1.364616 0.079074 16 1 0 -2.649881 1.245434 -1.500293 17 1 0 -2.650534 -1.243220 -1.501346 18 1 0 -1.090177 -2.444873 -0.012880 19 1 0 -1.504727 -1.142948 2.168615 20 1 0 -1.504813 1.141097 2.169202 21 1 0 -1.088759 2.444899 -0.010726 22 1 0 0.183149 1.182670 1.714032 23 1 0 0.182955 -1.184655 1.712482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100595 1.0129590 0.9488567 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 650.5604906652 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Exo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000301 0.000344 0.000072 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.488668666 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 0.000095789 0.000002027 -0.000004007 2 6 0.000081802 -0.000132725 -0.000044266 3 6 0.000025866 0.000128060 -0.000024462 4 1 -0.000016664 0.000000002 0.000010368 5 1 -0.000029427 0.000017447 0.000037327 6 1 -0.000016774 -0.000017964 0.000025879 7 1 -0.000003278 0.000002074 -0.000014811 8 8 -0.000006733 -0.000068730 -0.000022142 9 8 -0.000017328 0.000070671 -0.000017160 10 6 0.000048202 0.000054775 0.000009495 11 6 0.000017638 -0.000050135 -0.000000268 12 6 -0.000083764 0.000005832 0.000018702 13 6 0.000005505 -0.000000908 -0.000029034 14 6 0.000007266 0.000003551 -0.000041985 15 6 -0.000123386 -0.000014642 0.000027481 16 1 -0.000004474 0.000004968 0.000007526 17 1 -0.000005489 -0.000003877 0.000008816 18 1 0.000022976 0.000004830 -0.000011216 19 1 -0.000011297 0.000000055 -0.000006731 20 1 -0.000012849 0.000000717 -0.000006081 21 1 0.000033483 -0.000006755 -0.000016927 22 1 -0.000000951 -0.000010163 0.000048986 23 1 -0.000006112 0.000010890 0.000044510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132725 RMS 0.000039989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049594 RMS 0.000013005 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00059 0.00105 0.00209 0.00371 Eigenvalues --- 0.00464 0.01368 0.01438 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03319 0.03726 Eigenvalues --- 0.04103 0.04284 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06162 0.06462 Eigenvalues --- 0.08225 0.08322 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12151 0.12714 0.15477 0.16191 Eigenvalues --- 0.16906 0.18893 0.23026 0.23903 0.25515 Eigenvalues --- 0.26022 0.27566 0.28222 0.29802 0.30385 Eigenvalues --- 0.30981 0.32064 0.33286 0.33983 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40703 0.40978 0.43196 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.57144 0.56163 -0.17160 0.16708 0.14824 D23 R5 D19 D15 D61 1 -0.14398 -0.13198 -0.12075 0.11474 -0.10628 RFO step: Lambda0=2.236823913D-07 Lambda=-1.25016008D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155914 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 0.00005 0.00000 -0.00002 -0.00002 2.07613 R2 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 R3 2.69167 0.00004 0.00000 0.00014 0.00014 2.69181 R4 2.69159 0.00003 0.00000 0.00053 0.00053 2.69212 R5 2.62519 -0.00005 0.00000 0.00003 0.00003 2.62522 R6 2.03580 -0.00001 0.00000 -0.00016 -0.00016 2.03564 R7 2.63231 0.00001 0.00000 -0.00056 -0.00056 2.63174 R8 4.37610 0.00005 0.00000 0.00411 0.00411 4.38021 R9 2.03574 0.00000 0.00000 0.00012 0.00012 2.03586 R10 2.63206 0.00002 0.00000 0.00065 0.00065 2.63271 R11 4.37852 0.00004 0.00000 -0.00713 -0.00714 4.37138 R12 4.43480 0.00001 0.00000 0.01052 0.01052 4.44532 R13 4.43491 0.00002 0.00000 0.01073 0.01073 4.44565 R14 2.66034 0.00003 0.00000 -0.00005 -0.00005 2.66029 R15 2.62023 -0.00005 0.00000 -0.00019 -0.00019 2.62004 R16 2.05658 0.00000 0.00000 0.00003 0.00003 2.05661 R17 2.62008 -0.00003 0.00000 0.00051 0.00051 2.62060 R18 2.05660 0.00000 0.00000 -0.00004 -0.00004 2.05656 R19 2.86316 -0.00001 0.00000 0.00019 0.00019 2.86335 R20 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R21 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R22 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 R23 2.07025 0.00002 0.00000 -0.00004 -0.00004 2.07021 R24 2.86326 -0.00001 0.00000 -0.00031 -0.00031 2.86295 R25 2.07657 0.00000 0.00000 0.00007 0.00007 2.07664 R26 2.07023 0.00002 0.00000 0.00009 0.00009 2.07032 R27 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 A1 1.92068 0.00002 0.00000 0.00018 0.00018 1.92087 A2 1.91795 -0.00001 0.00000 0.00009 0.00009 1.91804 A3 1.91803 -0.00001 0.00000 -0.00029 -0.00029 1.91774 A4 1.91614 0.00000 0.00000 0.00014 0.00014 1.91628 A5 1.91620 0.00000 0.00000 -0.00016 -0.00016 1.91604 A6 1.87431 0.00000 0.00000 0.00004 0.00004 1.87435 A7 2.21827 0.00001 0.00000 0.00090 0.00090 2.21917 A8 1.90211 0.00002 0.00000 0.00072 0.00072 1.90283 A9 1.86452 0.00000 0.00000 -0.00121 -0.00121 1.86331 A10 1.99460 -0.00002 0.00000 0.00044 0.00044 1.99504 A11 1.54506 -0.00002 0.00000 -0.00238 -0.00238 1.54268 A12 1.86489 0.00000 0.00000 0.00037 0.00037 1.86526 A13 2.21866 0.00001 0.00000 -0.00099 -0.00100 2.21767 A14 1.90236 0.00001 0.00000 -0.00050 -0.00050 1.90186 A15 1.86399 0.00000 0.00000 0.00132 0.00132 1.86531 A16 1.99485 -0.00002 0.00000 -0.00077 -0.00077 1.99408 A17 1.54429 -0.00002 0.00000 0.00135 0.00135 1.54564 A18 1.86477 0.00000 0.00000 0.00101 0.00100 1.86578 A19 1.82378 0.00001 0.00000 -0.00091 -0.00092 1.82286 A20 1.82368 0.00001 0.00000 -0.00037 -0.00038 1.82330 A21 1.05730 -0.00001 0.00000 -0.00299 -0.00298 1.05432 A22 1.86543 -0.00001 0.00000 0.00016 0.00016 1.86558 A23 1.86547 -0.00002 0.00000 -0.00007 -0.00007 1.86540 A24 2.06743 0.00000 0.00000 0.00031 0.00031 2.06774 A25 2.09047 0.00000 0.00000 0.00001 0.00001 2.09048 A26 2.09938 0.00000 0.00000 -0.00014 -0.00014 2.09924 A27 2.06760 -0.00001 0.00000 -0.00052 -0.00053 2.06708 A28 2.09044 0.00001 0.00000 0.00014 0.00014 2.09058 A29 2.09931 0.00000 0.00000 0.00023 0.00023 2.09953 A30 1.72718 0.00000 0.00000 0.00105 0.00105 1.72823 A31 1.63473 0.00000 0.00000 0.00214 0.00214 1.63687 A32 1.73975 -0.00001 0.00000 -0.00039 -0.00039 1.73936 A33 2.09913 0.00000 0.00000 -0.00092 -0.00093 2.09821 A34 2.08076 0.00000 0.00000 -0.00007 -0.00007 2.08069 A35 2.01644 0.00000 0.00000 -0.00024 -0.00024 2.01620 A36 1.96757 0.00000 0.00000 0.00002 0.00002 1.96759 A37 1.87969 -0.00001 0.00000 -0.00048 -0.00048 1.87922 A38 1.91048 0.00001 0.00000 0.00066 0.00066 1.91114 A39 1.90737 0.00000 0.00000 -0.00005 -0.00005 1.90732 A40 1.94905 -0.00001 0.00000 -0.00021 -0.00021 1.94883 A41 1.84429 0.00000 0.00000 0.00005 0.00005 1.84435 A42 1.96760 0.00000 0.00000 -0.00012 -0.00012 1.96748 A43 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A44 1.94903 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A45 1.87962 -0.00001 0.00000 -0.00007 -0.00007 1.87955 A46 1.91047 0.00001 0.00000 0.00067 0.00067 1.91114 A47 1.84435 0.00000 0.00000 -0.00022 -0.00022 1.84413 A48 1.72765 0.00000 0.00000 -0.00120 -0.00120 1.72645 A49 1.63525 0.00000 0.00000 -0.00032 -0.00032 1.63493 A50 1.73975 -0.00001 0.00000 -0.00052 -0.00052 1.73923 A51 2.09890 0.00001 0.00000 0.00025 0.00025 2.09915 A52 2.08067 0.00000 0.00000 0.00036 0.00036 2.08103 A53 2.01633 0.00000 0.00000 0.00030 0.00030 2.01663 A54 2.15576 0.00001 0.00000 0.00058 0.00058 2.15634 A55 2.15583 0.00001 0.00000 -0.00004 -0.00005 2.15578 D1 2.59369 0.00000 0.00000 0.00141 0.00141 2.59510 D2 -2.59359 -0.00001 0.00000 -0.00191 -0.00191 -2.59550 D3 -1.57741 0.00001 0.00000 0.00176 0.00175 -1.57566 D4 -0.48150 0.00000 0.00000 -0.00157 -0.00157 -0.48307 D5 0.48148 -0.00001 0.00000 0.00168 0.00168 0.48316 D6 1.57739 -0.00001 0.00000 -0.00164 -0.00164 1.57575 D7 1.92711 -0.00002 0.00000 0.00105 0.00105 1.92816 D8 -2.24126 0.00000 0.00000 0.00142 0.00142 -2.23984 D9 -0.15869 0.00000 0.00000 0.00133 0.00133 -0.15736 D10 -1.92686 0.00002 0.00000 -0.00226 -0.00226 -1.92912 D11 2.24142 -0.00001 0.00000 -0.00219 -0.00219 2.23922 D12 0.15889 -0.00001 0.00000 -0.00229 -0.00229 0.15659 D13 -0.00125 0.00001 0.00000 0.00609 0.00609 0.00484 D14 2.50743 0.00002 0.00000 0.00204 0.00204 2.50947 D15 -1.76705 0.00002 0.00000 0.00365 0.00365 -1.76340 D16 -2.50835 -0.00001 0.00000 0.00247 0.00247 -2.50588 D17 0.00032 0.00000 0.00000 -0.00158 -0.00158 -0.00125 D18 2.00903 0.00000 0.00000 0.00004 0.00003 2.00906 D19 1.76584 -0.00002 0.00000 0.00232 0.00232 1.76815 D20 -2.00867 -0.00001 0.00000 -0.00173 -0.00173 -2.01040 D21 0.00004 0.00000 0.00000 -0.00012 -0.00012 -0.00009 D22 -0.09943 0.00000 0.00000 0.00238 0.00238 -0.09705 D23 -2.69571 -0.00002 0.00000 -0.00089 -0.00089 -2.69660 D24 1.90933 0.00001 0.00000 0.00152 0.00152 1.91085 D25 -0.98644 0.00000 0.00000 0.00011 0.00011 -0.98632 D26 1.13288 0.00000 0.00000 0.00009 0.00009 1.13297 D27 -3.11377 0.00000 0.00000 0.00025 0.00025 -3.11352 D28 1.25640 0.00000 0.00000 -0.00005 -0.00005 1.25635 D29 -2.90746 0.00001 0.00000 -0.00007 -0.00007 -2.90753 D30 -0.87093 0.00001 0.00000 0.00008 0.00008 -0.87085 D31 -3.02031 -0.00002 0.00000 -0.00031 -0.00031 -3.02062 D32 -0.90099 -0.00002 0.00000 -0.00033 -0.00033 -0.90132 D33 1.13555 -0.00002 0.00000 -0.00018 -0.00018 1.13537 D34 0.09891 0.00000 0.00000 0.00014 0.00013 0.09905 D35 2.69661 0.00002 0.00000 -0.00345 -0.00345 2.69316 D36 -1.90928 -0.00001 0.00000 -0.00168 -0.00168 -1.91096 D37 0.98631 0.00000 0.00000 0.00038 0.00038 0.98669 D38 -1.13305 0.00000 0.00000 0.00067 0.00067 -1.13238 D39 3.11360 0.00000 0.00000 0.00050 0.00050 3.11410 D40 -1.25655 0.00000 0.00000 0.00067 0.00067 -1.25588 D41 2.90727 0.00000 0.00000 0.00096 0.00096 2.90823 D42 0.87074 -0.00001 0.00000 0.00080 0.00080 0.87153 D43 3.02015 0.00002 0.00000 0.00093 0.00093 3.02109 D44 0.90079 0.00002 0.00000 0.00122 0.00122 0.90201 D45 -1.13574 0.00002 0.00000 0.00106 0.00106 -1.13468 D46 1.27071 -0.00001 0.00000 -0.00345 -0.00344 1.26726 D47 -0.45155 -0.00001 0.00000 -0.00298 -0.00297 -0.45453 D48 -1.27125 0.00001 0.00000 0.00612 0.00612 -1.26513 D49 0.45119 0.00001 0.00000 0.00473 0.00473 0.45592 D50 0.00031 0.00000 0.00000 -0.00153 -0.00153 -0.00122 D51 -2.89982 0.00000 0.00000 -0.00084 -0.00084 -2.90066 D52 2.90013 0.00000 0.00000 -0.00071 -0.00071 2.89942 D53 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D54 1.13885 0.00000 0.00000 -0.00023 -0.00023 1.13862 D55 -0.60050 0.00000 0.00000 0.00082 0.00082 -0.59968 D56 2.99707 -0.00001 0.00000 -0.00149 -0.00149 2.99559 D57 -1.75969 0.00000 0.00000 -0.00108 -0.00108 -1.76077 D58 2.78414 0.00000 0.00000 -0.00003 -0.00003 2.78412 D59 0.09853 -0.00001 0.00000 -0.00234 -0.00234 0.09620 D60 -1.13871 0.00000 0.00000 -0.00029 -0.00029 -1.13900 D61 0.59979 0.00000 0.00000 0.00265 0.00265 0.60244 D62 -2.99667 0.00001 0.00000 -0.00046 -0.00046 -2.99714 D63 1.76015 0.00000 0.00000 -0.00100 -0.00100 1.75916 D64 -2.78453 0.00000 0.00000 0.00195 0.00195 -2.78258 D65 -0.09781 0.00001 0.00000 -0.00117 -0.00117 -0.09898 D66 1.22266 0.00000 0.00000 -0.00090 -0.00090 1.22176 D67 -2.95504 0.00000 0.00000 -0.00128 -0.00128 -2.95632 D68 -0.95798 0.00000 0.00000 -0.00114 -0.00113 -0.95911 D69 -0.56798 0.00000 0.00000 -0.00326 -0.00326 -0.57124 D70 1.53751 0.00000 0.00000 -0.00364 -0.00364 1.53387 D71 -2.74861 0.00000 0.00000 -0.00350 -0.00349 -2.75211 D72 3.01252 -0.00001 0.00000 -0.00030 -0.00031 3.01222 D73 -1.16518 -0.00001 0.00000 -0.00068 -0.00068 -1.16586 D74 0.83188 -0.00001 0.00000 -0.00054 -0.00054 0.83134 D75 -0.00052 0.00000 0.00000 0.00255 0.00255 0.00203 D76 2.08899 -0.00001 0.00000 0.00230 0.00230 2.09128 D77 -2.15996 -0.00001 0.00000 0.00186 0.00186 -2.15810 D78 -2.09009 0.00001 0.00000 0.00318 0.00318 -2.08691 D79 -0.00058 0.00000 0.00000 0.00292 0.00292 0.00234 D80 2.03365 0.00000 0.00000 0.00249 0.00249 2.03614 D81 2.15893 0.00001 0.00000 0.00327 0.00327 2.16220 D82 -2.03475 0.00000 0.00000 0.00302 0.00302 -2.03173 D83 -0.00051 0.00000 0.00000 0.00258 0.00258 0.00207 D84 1.77444 -0.00001 0.00000 -0.00550 -0.00550 1.76893 D85 -0.41690 -0.00001 0.00000 -0.00586 -0.00586 -0.42276 D86 -2.48901 -0.00001 0.00000 -0.00572 -0.00571 -2.49472 D87 -1.22252 0.00000 0.00000 0.00005 0.00005 -1.22247 D88 0.56894 0.00000 0.00000 -0.00150 -0.00150 0.56744 D89 -3.01262 0.00001 0.00000 0.00074 0.00074 -3.01188 D90 2.95519 0.00000 0.00000 0.00034 0.00034 2.95553 D91 -1.53653 0.00000 0.00000 -0.00122 -0.00122 -1.53775 D92 1.16509 0.00001 0.00000 0.00102 0.00102 1.16612 D93 0.95811 0.00000 0.00000 0.00029 0.00029 0.95840 D94 2.74957 0.00000 0.00000 -0.00126 -0.00126 2.74831 D95 -0.83199 0.00001 0.00000 0.00098 0.00098 -0.83101 D96 0.41772 0.00001 0.00000 0.00190 0.00190 0.41962 D97 -1.77363 0.00001 0.00000 0.00166 0.00166 -1.77197 D98 2.48988 0.00001 0.00000 0.00153 0.00154 2.49141 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008411 0.001800 NO RMS Displacement 0.001559 0.001200 NO Predicted change in Energy=-5.132435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432153 -0.001225 0.334501 2 6 0 0.740589 0.694561 -0.998036 3 6 0 0.739042 -0.694643 -0.998034 4 1 0 2.265966 -0.001385 1.420499 5 1 0 0.459613 1.345392 -1.809122 6 1 0 0.460199 -1.343633 -1.811484 7 1 0 3.508665 -0.001423 0.118276 8 8 0 1.822654 -1.148695 -0.249337 9 8 0 1.823511 1.147322 -0.248511 10 6 0 -2.118561 0.704483 -0.656588 11 6 0 -2.118252 -0.703281 -0.657645 12 6 0 -1.175126 -1.363974 0.115079 13 6 0 -0.729900 -0.779325 1.440164 14 6 0 -0.729573 0.778831 1.441146 15 6 0 -1.177205 1.365097 0.117829 16 1 0 -2.684188 1.245391 -1.412836 17 1 0 -2.683610 -1.243383 -1.414628 18 1 0 -1.073020 -2.444153 0.020843 19 1 0 -1.420518 -1.142525 2.213891 20 1 0 -1.418265 1.141298 2.216988 21 1 0 -1.074745 2.445266 0.024076 22 1 0 0.253644 1.182888 1.706259 23 1 0 0.252570 -1.184049 1.706797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.262999 0.000000 3 C 2.263428 1.389205 0.000000 4 H 1.098640 2.942860 2.943026 0.000000 5 H 3.209269 1.077213 2.213072 3.937914 0.000000 6 H 3.208725 2.212363 1.077331 3.938037 2.689026 7 H 1.098013 3.064766 3.065537 1.800024 3.850388 8 O 1.424445 2.264732 1.393171 2.073933 3.242111 9 O 1.424609 1.392659 2.265104 2.073859 2.082055 10 C 4.710550 2.879483 3.200005 4.902715 2.895873 11 C 4.709929 3.200438 2.877511 4.902316 3.488316 12 C 3.862343 3.024327 2.313236 3.924523 3.703456 13 C 3.438970 3.206165 2.847766 3.095285 4.060446 14 C 3.439428 2.849225 3.205862 3.095548 3.507049 15 C 3.865391 2.317909 3.026496 3.926785 2.528379 16 H 5.548350 3.493504 3.956551 5.838344 3.170257 17 H 5.547382 3.956553 3.491305 5.837705 4.091116 18 H 4.283984 3.765477 2.717068 4.367491 4.478659 19 H 4.435961 4.285061 3.896250 3.939776 5.090114 20 H 4.435633 3.898282 4.284975 3.938740 4.447206 21 H 4.287192 2.721234 3.767434 4.369948 2.631462 22 H 2.833681 2.790840 3.327752 2.352361 3.525157 23 H 2.834229 3.329183 2.791466 2.352536 4.336199 6 7 8 9 10 6 H 0.000000 7 H 3.849500 0.000000 8 O 2.081967 2.072198 0.000000 9 O 3.241352 2.072171 2.296018 0.000000 10 C 3.489780 5.724019 4.374163 3.987802 0.000000 11 C 2.896516 5.723361 3.986960 4.373742 1.407764 12 C 2.527121 4.877956 3.027512 3.928184 2.400845 13 C 3.508275 4.507545 3.083242 3.617112 2.920006 14 C 4.062020 4.507932 3.617590 3.083661 2.517003 15 C 3.706825 4.881061 3.931045 3.030829 1.386465 16 H 4.092570 6.500022 5.234215 4.656675 1.088313 17 H 3.170343 6.498964 4.655457 5.233492 2.165199 18 H 2.630461 5.193097 3.183730 4.621811 3.386145 19 H 4.447604 5.476365 4.072554 4.672318 3.484014 20 H 5.092356 5.475861 4.672299 4.072816 2.989759 21 H 4.481192 5.196423 4.624525 3.187295 2.140837 22 H 4.335953 3.810439 3.423803 2.507364 3.382200 23 H 3.528013 3.811058 2.508560 3.424381 3.843749 11 12 13 14 15 11 C 0.000000 12 C 1.386761 0.000000 13 C 2.516765 1.515220 0.000000 14 C 2.920617 2.559021 1.558156 0.000000 15 C 2.401065 2.729073 2.558749 1.515008 0.000000 16 H 2.165160 3.379434 4.007284 3.490474 2.151340 17 H 1.088285 2.151760 3.490297 4.007874 3.379623 18 H 2.140909 1.089078 2.214465 3.538763 3.811908 19 H 2.987555 2.124682 1.098873 2.183151 3.277323 20 H 3.486540 3.279257 2.183138 1.098913 2.124774 21 H 3.386295 3.811649 3.538673 2.214551 1.089061 22 H 3.843380 3.325620 2.210983 1.095565 2.145609 23 H 3.382679 2.145753 1.095510 2.210899 3.326743 16 17 18 19 20 16 H 0.000000 17 H 2.488775 0.000000 18 H 4.273644 2.469094 0.000000 19 H 4.522406 3.843401 2.573801 0.000000 20 H 3.845649 4.525089 4.218732 2.283826 0.000000 21 H 2.468749 4.273693 4.889420 4.217475 2.574336 22 H 4.285268 4.924855 4.213798 2.909993 1.748672 23 H 4.925326 4.285786 2.487466 1.748740 2.908474 21 22 23 21 H 0.000000 22 H 2.487560 0.000000 23 H 4.214884 2.366938 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 2.404790 0.001296 0.418334 2 6 0 0.758920 0.692971 -0.972299 3 6 0 0.758235 -0.696231 -0.969260 4 1 0 2.201899 0.003411 1.498074 5 1 0 0.505187 1.341819 -1.793885 6 1 0 0.507519 -1.347203 -1.790246 7 1 0 3.488011 0.001370 0.238710 8 8 0 1.816136 -1.147881 -0.183268 9 8 0 1.815541 1.148133 -0.187520 10 6 0 -2.110163 0.701657 -0.727950 11 6 0 -2.108946 -0.706105 -0.725865 12 6 0 -1.192136 -1.364440 0.079839 13 6 0 -0.792430 -0.776565 1.417946 14 6 0 -0.793103 0.781589 1.415473 15 6 0 -1.195999 1.364628 0.076448 16 1 0 -2.650175 1.240506 -1.504130 17 1 0 -2.647993 -1.248265 -1.500368 18 1 0 -1.086226 -2.444752 -0.008481 19 1 0 -1.508645 -1.138541 2.168634 20 1 0 -1.507914 1.145283 2.166726 21 1 0 -1.091091 2.444660 -0.016181 22 1 0 0.180316 1.186911 1.712851 23 1 0 0.180691 -1.180019 1.718615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100670 1.0126290 0.9485621 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 650.5134515670 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Exo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001109 0.000202 -0.000260 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.488668653 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 -0.000043905 -0.000007894 -0.000038928 2 6 -0.000107618 0.000030196 0.000047640 3 6 0.000115095 -0.000013436 -0.000026818 4 1 -0.000016541 -0.000000046 0.000005801 5 1 0.000027277 0.000005262 -0.000022145 6 1 -0.000025974 -0.000004805 0.000024967 7 1 -0.000000530 -0.000008290 -0.000005374 8 8 -0.000011177 0.000047725 0.000024194 9 8 0.000035549 -0.000055796 0.000006223 10 6 -0.000063623 -0.000019424 -0.000020788 11 6 0.000062238 -0.000000261 0.000011341 12 6 -0.000071361 0.000028174 0.000022959 13 6 -0.000004006 -0.000010900 -0.000013782 14 6 -0.000007916 -0.000000504 0.000036168 15 6 0.000081153 0.000012541 -0.000015202 16 1 -0.000002481 -0.000002847 0.000002118 17 1 0.000002754 -0.000001412 -0.000003758 18 1 0.000020595 0.000004078 -0.000018259 19 1 0.000001511 0.000001216 0.000003375 20 1 0.000005400 -0.000004340 -0.000000905 21 1 -0.000021702 0.000003811 0.000006973 22 1 0.000001458 0.000005405 -0.000020604 23 1 0.000023803 -0.000008453 -0.000005194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115095 RMS 0.000031688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050675 RMS 0.000009819 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 --- -0.03914 0.00071 0.00122 0.00214 0.00378 Eigenvalues --- 0.00509 0.01369 0.01411 0.01473 0.01492 Eigenvalues --- 0.01794 0.01981 0.02293 0.02353 0.02514 Eigenvalues --- 0.02901 0.03110 0.03312 0.03325 0.03727 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06152 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09338 0.11186 Eigenvalues --- 0.11771 0.12152 0.12715 0.15480 0.16198 Eigenvalues --- 0.16907 0.18892 0.23010 0.23906 0.25521 Eigenvalues --- 0.26021 0.27564 0.28224 0.29804 0.30385 Eigenvalues --- 0.30981 0.32065 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38923 Eigenvalues --- 0.40713 0.40977 0.43198 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.57132 0.55864 -0.17413 0.16887 0.15065 D23 R5 D19 D15 D61 1 -0.14556 -0.13138 -0.11974 0.11307 -0.10741 RFO step: Lambda0=4.285633463D-09 Lambda=-8.43471303D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083498 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07613 0.00000 0.00000 0.00001 0.00001 2.07614 R2 2.07494 0.00000 0.00000 0.00001 0.00001 2.07496 R3 2.69181 -0.00005 0.00000 0.00013 0.00013 2.69194 R4 2.69212 -0.00004 0.00000 -0.00030 -0.00030 2.69182 R5 2.62522 0.00000 0.00000 0.00001 0.00001 2.62523 R6 2.03564 0.00001 0.00000 0.00016 0.00016 2.03580 R7 2.63174 0.00000 0.00000 0.00069 0.00069 2.63244 R8 4.38021 -0.00002 0.00000 -0.00640 -0.00640 4.37381 R9 2.03586 -0.00001 0.00000 -0.00017 -0.00017 2.03569 R10 2.63271 -0.00003 0.00000 -0.00074 -0.00074 2.63198 R11 4.37138 0.00000 0.00000 0.00616 0.00616 4.37754 R12 4.44532 0.00000 0.00000 0.00048 0.00048 4.44580 R13 4.44565 -0.00002 0.00000 0.00069 0.00069 4.44634 R14 2.66029 -0.00001 0.00000 -0.00002 -0.00002 2.66027 R15 2.62004 0.00004 0.00000 0.00043 0.00043 2.62046 R16 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R17 2.62060 -0.00003 0.00000 -0.00041 -0.00041 2.62018 R18 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R19 2.86335 -0.00001 0.00000 -0.00030 -0.00030 2.86305 R20 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R21 2.94449 0.00000 0.00000 0.00003 0.00002 2.94451 R22 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R23 2.07021 0.00001 0.00000 0.00010 0.00010 2.07031 R24 2.86295 0.00001 0.00000 0.00029 0.00029 2.86324 R25 2.07664 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R26 2.07032 0.00000 0.00000 -0.00006 -0.00006 2.07026 R27 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 A1 1.92087 0.00000 0.00000 0.00001 0.00001 1.92088 A2 1.91804 0.00000 0.00000 -0.00023 -0.00023 1.91781 A3 1.91774 0.00000 0.00000 0.00022 0.00022 1.91796 A4 1.91628 -0.00001 0.00000 -0.00018 -0.00018 1.91609 A5 1.91604 0.00000 0.00000 0.00016 0.00016 1.91620 A6 1.87435 0.00001 0.00000 0.00002 0.00002 1.87437 A7 2.21917 0.00000 0.00000 -0.00100 -0.00100 2.21817 A8 1.90283 -0.00002 0.00000 -0.00076 -0.00076 1.90208 A9 1.86331 0.00001 0.00000 0.00145 0.00145 1.86476 A10 1.99504 0.00001 0.00000 -0.00072 -0.00073 1.99432 A11 1.54268 0.00000 0.00000 0.00209 0.00209 1.54477 A12 1.86526 0.00002 0.00000 0.00044 0.00044 1.86570 A13 2.21767 0.00001 0.00000 0.00118 0.00117 2.21884 A14 1.90186 0.00001 0.00000 0.00072 0.00071 1.90257 A15 1.86531 -0.00001 0.00000 -0.00145 -0.00145 1.86385 A16 1.99408 0.00000 0.00000 0.00069 0.00069 1.99477 A17 1.54564 -0.00001 0.00000 -0.00225 -0.00225 1.54339 A18 1.86578 0.00000 0.00000 -0.00039 -0.00039 1.86539 A19 1.82286 0.00000 0.00000 0.00008 0.00008 1.82295 A20 1.82330 0.00000 0.00000 -0.00034 -0.00034 1.82296 A21 1.05432 0.00001 0.00000 -0.00012 -0.00012 1.05420 A22 1.86558 0.00000 0.00000 -0.00011 -0.00011 1.86547 A23 1.86540 0.00001 0.00000 0.00017 0.00017 1.86557 A24 2.06774 -0.00002 0.00000 -0.00049 -0.00049 2.06725 A25 2.09048 0.00001 0.00000 0.00009 0.00009 2.09057 A26 2.09924 0.00001 0.00000 0.00021 0.00021 2.09945 A27 2.06708 0.00002 0.00000 0.00047 0.00047 2.06755 A28 2.09058 -0.00001 0.00000 -0.00007 -0.00007 2.09052 A29 2.09953 -0.00001 0.00000 -0.00021 -0.00021 2.09933 A30 1.72823 0.00000 0.00000 -0.00130 -0.00130 1.72693 A31 1.63687 0.00000 0.00000 -0.00128 -0.00128 1.63559 A32 1.73936 -0.00001 0.00000 -0.00027 -0.00027 1.73909 A33 2.09821 0.00001 0.00000 0.00068 0.00068 2.09888 A34 2.08069 0.00000 0.00000 0.00025 0.00025 2.08094 A35 2.01620 0.00000 0.00000 0.00034 0.00034 2.01654 A36 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A37 1.87922 0.00000 0.00000 0.00021 0.00021 1.87942 A38 1.91114 0.00000 0.00000 0.00005 0.00005 1.91120 A39 1.90732 0.00000 0.00000 -0.00007 -0.00007 1.90725 A40 1.94883 0.00000 0.00000 0.00005 0.00005 1.94889 A41 1.84435 0.00000 0.00000 -0.00015 -0.00015 1.84420 A42 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A43 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A44 1.94889 0.00000 0.00000 -0.00001 -0.00001 1.94889 A45 1.87955 0.00000 0.00000 -0.00018 -0.00018 1.87937 A46 1.91114 -0.00001 0.00000 -0.00005 -0.00005 1.91110 A47 1.84413 0.00000 0.00000 0.00016 0.00016 1.84428 A48 1.72645 0.00000 0.00000 0.00126 0.00126 1.72771 A49 1.63493 0.00000 0.00000 0.00133 0.00133 1.63626 A50 1.73923 0.00001 0.00000 0.00007 0.00007 1.73930 A51 2.09915 0.00000 0.00000 -0.00061 -0.00061 2.09854 A52 2.08103 0.00000 0.00000 -0.00028 -0.00028 2.08075 A53 2.01663 0.00000 0.00000 -0.00029 -0.00029 2.01634 A54 2.15634 -0.00001 0.00000 -0.00023 -0.00023 2.15611 A55 2.15578 0.00000 0.00000 0.00024 0.00024 2.15602 D1 2.59510 0.00000 0.00000 0.00037 0.00037 2.59547 D2 -2.59550 0.00001 0.00000 0.00021 0.00021 -2.59529 D3 -1.57566 0.00000 0.00000 0.00000 0.00000 -1.57566 D4 -0.48307 0.00000 0.00000 -0.00016 -0.00016 -0.48323 D5 0.48316 0.00001 0.00000 0.00002 0.00002 0.48318 D6 1.57575 0.00001 0.00000 -0.00015 -0.00015 1.57560 D7 1.92816 0.00001 0.00000 0.00091 0.00091 1.92907 D8 -2.23984 0.00001 0.00000 0.00066 0.00066 -2.23918 D9 -0.15736 0.00001 0.00000 0.00076 0.00076 -0.15660 D10 -1.92912 0.00000 0.00000 0.00052 0.00052 -1.92860 D11 2.23922 0.00000 0.00000 0.00026 0.00026 2.23949 D12 0.15659 0.00000 0.00000 0.00038 0.00038 0.15697 D13 0.00484 -0.00003 0.00000 -0.00710 -0.00710 -0.00226 D14 2.50947 -0.00001 0.00000 -0.00257 -0.00257 2.50690 D15 -1.76340 -0.00001 0.00000 -0.00343 -0.00343 -1.76683 D16 -2.50588 0.00000 0.00000 -0.00267 -0.00267 -2.50856 D17 -0.00125 0.00002 0.00000 0.00186 0.00186 0.00061 D18 2.00906 0.00002 0.00000 0.00100 0.00100 2.01006 D19 1.76815 -0.00001 0.00000 -0.00357 -0.00357 1.76458 D20 -2.01040 0.00000 0.00000 0.00096 0.00096 -2.00944 D21 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00002 D22 -0.09705 -0.00001 0.00000 -0.00136 -0.00136 -0.09841 D23 -2.69660 0.00001 0.00000 0.00255 0.00255 -2.69405 D24 1.91085 -0.00001 0.00000 0.00018 0.00018 1.91103 D25 -0.98632 0.00000 0.00000 -0.00025 -0.00025 -0.98658 D26 1.13297 -0.00001 0.00000 -0.00037 -0.00037 1.13261 D27 -3.11352 0.00000 0.00000 -0.00036 -0.00036 -3.11388 D28 1.25635 0.00000 0.00000 -0.00026 -0.00026 1.25609 D29 -2.90753 0.00000 0.00000 -0.00038 -0.00038 -2.90791 D30 -0.87085 0.00000 0.00000 -0.00037 -0.00037 -0.87121 D31 -3.02062 0.00001 0.00000 -0.00030 -0.00030 -3.02092 D32 -0.90132 0.00001 0.00000 -0.00042 -0.00042 -0.90174 D33 1.13537 0.00001 0.00000 -0.00041 -0.00041 1.13496 D34 0.09905 -0.00001 0.00000 -0.00161 -0.00161 0.09744 D35 2.69316 0.00000 0.00000 0.00248 0.00248 2.69563 D36 -1.91096 -0.00001 0.00000 -0.00006 -0.00006 -1.91102 D37 0.98669 0.00000 0.00000 -0.00020 -0.00020 0.98649 D38 -1.13238 -0.00001 0.00000 -0.00039 -0.00039 -1.13277 D39 3.11410 -0.00001 0.00000 -0.00041 -0.00041 3.11370 D40 -1.25588 0.00000 0.00000 -0.00033 -0.00033 -1.25621 D41 2.90823 -0.00001 0.00000 -0.00051 -0.00051 2.90772 D42 0.87153 -0.00001 0.00000 -0.00053 -0.00053 0.87100 D43 3.02109 0.00000 0.00000 -0.00028 -0.00028 3.02081 D44 0.90201 -0.00001 0.00000 -0.00047 -0.00047 0.90155 D45 -1.13468 0.00000 0.00000 -0.00049 -0.00049 -1.13517 D46 1.26726 0.00000 0.00000 -0.00145 -0.00145 1.26582 D47 -0.45453 0.00000 0.00000 -0.00098 -0.00098 -0.45551 D48 -1.26513 0.00000 0.00000 -0.00106 -0.00107 -1.26619 D49 0.45592 0.00000 0.00000 -0.00081 -0.00081 0.45511 D50 -0.00122 0.00001 0.00000 0.00183 0.00183 0.00061 D51 -2.90066 0.00001 0.00000 0.00096 0.00096 -2.89970 D52 2.89942 0.00001 0.00000 0.00095 0.00095 2.90037 D53 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D54 1.13862 -0.00001 0.00000 0.00021 0.00021 1.13883 D55 -0.59968 0.00000 0.00000 -0.00198 -0.00198 -0.60166 D56 2.99559 0.00000 0.00000 0.00100 0.00100 2.99659 D57 -1.76077 0.00000 0.00000 0.00112 0.00112 -1.75965 D58 2.78412 0.00000 0.00000 -0.00108 -0.00108 2.78304 D59 0.09620 0.00001 0.00000 0.00191 0.00191 0.09811 D60 -1.13900 -0.00001 0.00000 0.00017 0.00017 -1.13883 D61 0.60244 -0.00001 0.00000 -0.00196 -0.00197 0.60048 D62 -2.99714 0.00000 0.00000 0.00122 0.00122 -2.99591 D63 1.75916 0.00000 0.00000 0.00107 0.00107 1.76022 D64 -2.78258 0.00000 0.00000 -0.00107 -0.00107 -2.78365 D65 -0.09898 0.00001 0.00000 0.00212 0.00212 -0.09686 D66 1.22176 0.00000 0.00000 0.00034 0.00034 1.22210 D67 -2.95632 0.00000 0.00000 0.00033 0.00033 -2.95598 D68 -0.95911 0.00000 0.00000 0.00029 0.00029 -0.95882 D69 -0.57124 0.00000 0.00000 0.00251 0.00251 -0.56873 D70 1.53387 0.00000 0.00000 0.00250 0.00250 1.53637 D71 -2.75211 0.00000 0.00000 0.00246 0.00246 -2.74965 D72 3.01222 -0.00001 0.00000 -0.00054 -0.00054 3.01167 D73 -1.16586 -0.00001 0.00000 -0.00055 -0.00055 -1.16641 D74 0.83134 -0.00001 0.00000 -0.00059 -0.00059 0.83075 D75 0.00203 0.00000 0.00000 -0.00264 -0.00264 -0.00060 D76 2.09128 0.00000 0.00000 -0.00281 -0.00281 2.08848 D77 -2.15810 0.00001 0.00000 -0.00260 -0.00260 -2.16070 D78 -2.08691 0.00000 0.00000 -0.00279 -0.00279 -2.08970 D79 0.00234 0.00000 0.00000 -0.00296 -0.00296 -0.00062 D80 2.03614 0.00000 0.00000 -0.00276 -0.00276 2.03339 D81 2.16220 0.00000 0.00000 -0.00259 -0.00259 2.15961 D82 -2.03173 0.00000 0.00000 -0.00276 -0.00276 -2.03449 D83 0.00207 0.00000 0.00000 -0.00256 -0.00256 -0.00049 D84 1.76893 0.00000 0.00000 0.00187 0.00187 1.77080 D85 -0.42276 0.00000 0.00000 0.00190 0.00190 -0.42086 D86 -2.49472 0.00000 0.00000 0.00205 0.00205 -2.49267 D87 -1.22247 0.00000 0.00000 0.00035 0.00035 -1.22212 D88 0.56744 0.00000 0.00000 0.00252 0.00252 0.56997 D89 -3.01188 -0.00001 0.00000 -0.00035 -0.00035 -3.01223 D90 2.95553 0.00000 0.00000 0.00040 0.00040 2.95593 D91 -1.53775 0.00000 0.00000 0.00258 0.00258 -1.53517 D92 1.16612 -0.00001 0.00000 -0.00030 -0.00030 1.16582 D93 0.95840 0.00000 0.00000 0.00034 0.00034 0.95874 D94 2.74831 0.00000 0.00000 0.00251 0.00251 2.75082 D95 -0.83101 -0.00001 0.00000 -0.00036 -0.00036 -0.83137 D96 0.41962 -0.00001 0.00000 0.00211 0.00211 0.42173 D97 -1.77197 0.00000 0.00000 0.00208 0.00208 -1.76989 D98 2.49141 0.00000 0.00000 0.00223 0.00223 2.49364 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003358 0.001800 NO RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-4.195936D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432206 -0.000378 0.334419 2 6 0 0.739600 0.695185 -0.997429 3 6 0 0.739959 -0.694026 -0.998503 4 1 0 2.266230 -0.001098 1.420456 5 1 0 0.460336 1.345449 -1.809674 6 1 0 0.459349 -1.343722 -1.810663 7 1 0 3.508681 -0.000417 0.117968 8 8 0 1.822929 -1.147986 -0.249547 9 8 0 1.823164 1.147974 -0.248169 10 6 0 -2.118188 0.704579 -0.656836 11 6 0 -2.118573 -0.703175 -0.657485 12 6 0 -1.176903 -1.364574 0.116018 13 6 0 -0.729985 -0.779889 1.440338 14 6 0 -0.729586 0.778280 1.441039 15 6 0 -1.175429 1.364458 0.116905 16 1 0 -2.683499 1.245618 -1.413196 17 1 0 -2.684159 -1.243167 -1.414407 18 1 0 -1.074641 -2.444675 0.021221 19 1 0 -1.419546 -1.142852 2.215160 20 1 0 -1.419418 1.140938 2.215732 21 1 0 -1.072975 2.444678 0.023567 22 1 0 0.253272 1.182319 1.707374 23 1 0 0.252820 -1.184685 1.705837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263303 0.000000 3 C 2.263080 1.389212 0.000000 4 H 1.098647 2.943056 2.942961 0.000000 5 H 3.208841 1.077299 2.212611 3.938043 0.000000 6 H 3.209068 2.212924 1.077241 3.937968 2.689172 7 H 1.098020 3.065254 3.064869 1.800044 3.849619 8 O 1.424514 2.264997 1.392782 2.073832 3.241586 9 O 1.424449 1.393025 2.264796 2.073882 2.081969 10 C 4.710163 2.878028 3.200287 4.902677 2.896297 11 C 4.710349 3.200020 2.878816 4.902780 3.489294 12 C 3.864505 3.025782 2.316495 3.926295 3.705815 13 C 3.439499 3.205969 2.848869 3.095839 4.061589 14 C 3.439163 2.848077 3.206028 3.095604 3.507810 15 C 3.863305 2.314520 3.024931 3.925431 2.527409 16 H 5.547711 3.491911 3.956545 5.838124 3.170308 17 H 5.547983 3.956413 3.492723 5.838282 4.092067 18 H 4.286101 3.766675 2.719812 4.369250 4.480331 19 H 4.436037 4.284976 3.897760 3.939556 5.091649 20 H 4.435871 3.896724 4.285010 3.939633 4.447380 21 H 4.285000 2.718196 3.766009 4.368456 2.630612 22 H 2.833996 2.791017 3.328559 2.352615 3.526913 23 H 2.834271 3.328441 2.791327 2.352900 4.336296 6 7 8 9 10 6 H 0.000000 7 H 3.850001 0.000000 8 O 2.082006 2.072135 0.000000 9 O 3.241902 2.072155 2.295961 0.000000 10 C 3.488631 5.723547 4.373818 3.987212 0.000000 11 C 2.895825 5.723738 3.987444 4.373966 1.407754 12 C 2.527816 4.880125 3.029775 3.930131 2.400982 13 C 3.507340 4.508051 3.083598 3.617497 2.920427 14 C 4.060791 4.507747 3.617169 3.083282 2.516889 15 C 3.704357 4.878911 3.928971 3.028482 1.386690 16 H 4.091473 6.499242 5.233671 4.655838 1.088292 17 H 3.169980 6.499528 4.656157 5.233892 2.165167 18 H 2.630783 5.195247 3.186005 4.623524 3.386230 19 H 4.447229 5.476384 4.072892 4.672370 3.485608 20 H 5.090693 5.476263 4.672214 4.072493 2.988367 21 H 4.479329 5.194128 4.622563 3.184792 2.140879 22 H 4.335889 3.810874 3.423986 2.507965 3.382536 23 H 3.526148 3.811095 2.508010 3.424240 3.843595 11 12 13 14 15 11 C 0.000000 12 C 1.386542 0.000000 13 C 2.516928 1.515063 0.000000 14 C 2.920240 2.558828 1.558169 0.000000 15 C 2.400897 2.729032 2.558930 1.515161 0.000000 16 H 2.165187 3.379560 4.007686 3.490392 2.151651 17 H 1.088306 2.151456 3.490415 4.007516 3.379481 18 H 2.140855 1.089065 2.214542 3.538699 3.811667 19 H 2.988987 2.124720 1.098901 2.183130 3.278547 20 H 3.484960 3.277988 2.183147 1.098880 2.124751 21 H 3.386160 3.811790 3.538745 2.214503 1.089075 22 H 3.843604 3.326331 2.210964 1.095532 2.145683 23 H 3.382403 2.145693 1.095562 2.210989 3.326069 16 17 18 19 20 16 H 0.000000 17 H 2.488785 0.000000 18 H 4.273668 2.468846 0.000000 19 H 4.524083 3.844876 2.574310 0.000000 20 H 3.844213 4.523432 4.217982 2.283790 0.000000 21 H 2.468971 4.273626 4.889353 4.218241 2.573975 22 H 4.285625 4.925140 4.214445 2.909052 1.748723 23 H 4.925110 4.285463 2.487501 1.748705 2.909449 21 22 23 21 H 0.000000 22 H 2.487506 0.000000 23 H 4.214266 2.367004 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 2.404859 -0.000547 0.418224 2 6 0 0.758374 0.695278 -0.970105 3 6 0 0.758712 -0.693933 -0.971361 4 1 0 2.202185 -0.001411 1.498015 5 1 0 0.506814 1.345668 -1.791252 6 1 0 0.505752 -1.343503 -1.792653 7 1 0 3.488049 -0.000604 0.238367 8 8 0 1.815669 -1.148046 -0.186209 9 8 0 1.815950 1.147914 -0.184502 10 6 0 -2.109312 0.704754 -0.726523 11 6 0 -2.109732 -0.703000 -0.727383 12 6 0 -1.194834 -1.364549 0.077485 13 6 0 -0.793015 -0.780069 1.416269 14 6 0 -0.792577 0.778100 1.417202 15 6 0 -1.193281 1.364482 0.078806 16 1 0 -2.648652 1.245924 -1.501524 17 1 0 -2.649372 -1.242861 -1.503108 18 1 0 -1.089463 -2.444642 -0.013945 19 1 0 -1.508444 -1.143109 2.167233 20 1 0 -1.508244 1.140681 2.168131 21 1 0 -1.087680 2.444710 -0.010855 22 1 0 0.180710 1.182057 1.716739 23 1 0 0.180215 -1.184946 1.714854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100960 1.0126370 0.9485728 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 650.5174393478 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Exo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001209 0.000000 0.000286 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.488668868 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 -0.000023856 0.000005742 -0.000014932 2 6 0.000055486 0.000016599 -0.000011555 3 6 -0.000066470 -0.000026813 0.000027979 4 1 -0.000012813 0.000000793 0.000003691 5 1 -0.000010733 -0.000001523 0.000009223 6 1 0.000016278 -0.000000613 -0.000015416 7 1 -0.000000130 0.000004694 -0.000000496 8 8 0.000018794 0.000029071 0.000000524 9 8 -0.000004441 -0.000023302 0.000014671 10 6 0.000031238 -0.000002786 0.000010483 11 6 -0.000038934 0.000015058 -0.000013274 12 6 0.000054402 -0.000010445 -0.000009123 13 6 -0.000005025 0.000001670 0.000026487 14 6 -0.000001982 0.000005373 -0.000004266 15 6 -0.000028583 -0.000014556 0.000006097 16 1 0.000001883 0.000000404 -0.000002601 17 1 -0.000000977 0.000001916 0.000000795 18 1 -0.000015799 -0.000002792 0.000005640 19 1 0.000005973 0.000001934 0.000001492 20 1 0.000000396 -0.000000142 0.000001324 21 1 0.000008167 -0.000001620 -0.000006783 22 1 0.000014445 0.000003433 -0.000007853 23 1 0.000002680 -0.000002094 -0.000022108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066470 RMS 0.000018007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028392 RMS 0.000005503 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 --- -0.03895 0.00105 0.00107 0.00219 0.00480 Eigenvalues --- 0.00520 0.01369 0.01407 0.01471 0.01492 Eigenvalues --- 0.01790 0.01989 0.02301 0.02351 0.02528 Eigenvalues --- 0.02900 0.03115 0.03311 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05448 0.05457 0.06147 0.06463 Eigenvalues --- 0.08226 0.08331 0.08877 0.09345 0.11189 Eigenvalues --- 0.11771 0.12157 0.12720 0.15488 0.16204 Eigenvalues --- 0.16909 0.18903 0.23028 0.23913 0.25532 Eigenvalues --- 0.26021 0.27568 0.28226 0.29805 0.30385 Eigenvalues --- 0.30981 0.32067 0.33291 0.33989 0.35163 Eigenvalues --- 0.35184 0.36042 0.36145 0.38807 0.38923 Eigenvalues --- 0.40743 0.40981 0.43198 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56539 -0.56430 0.17188 -0.17132 -0.15007 D23 R5 D19 D15 D61 1 0.14964 0.13123 0.11603 -0.11543 0.10620 RFO step: Lambda0=5.698175484D-09 Lambda=-2.54565028D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054384 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R2 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 R3 2.69194 -0.00001 0.00000 -0.00015 -0.00015 2.69179 R4 2.69182 -0.00003 0.00000 -0.00003 -0.00003 2.69179 R5 2.62523 0.00001 0.00000 0.00001 0.00001 2.62524 R6 2.03580 -0.00001 0.00000 -0.00005 -0.00005 2.03575 R7 2.63244 -0.00001 0.00000 -0.00024 -0.00024 2.63220 R8 4.37381 0.00000 0.00000 0.00211 0.00211 4.37592 R9 2.03569 0.00001 0.00000 0.00006 0.00006 2.03575 R10 2.63198 0.00000 0.00000 0.00022 0.00022 2.63219 R11 4.37754 -0.00001 0.00000 -0.00169 -0.00169 4.37585 R12 4.44580 -0.00001 0.00000 -0.00419 -0.00419 4.44161 R13 4.44634 0.00000 0.00000 -0.00468 -0.00468 4.44166 R14 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R15 2.62046 -0.00002 0.00000 -0.00016 -0.00016 2.62030 R16 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R17 2.62018 0.00003 0.00000 0.00012 0.00012 2.62030 R18 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R19 2.86305 0.00001 0.00000 0.00011 0.00011 2.86316 R20 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R21 2.94451 0.00000 0.00000 0.00002 0.00001 2.94453 R22 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R23 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R24 2.86324 -0.00001 0.00000 -0.00008 -0.00008 2.86316 R25 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R26 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R27 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 A1 1.92088 0.00000 0.00000 0.00003 0.00003 1.92091 A2 1.91781 0.00000 0.00000 0.00008 0.00008 1.91789 A3 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A4 1.91609 0.00000 0.00000 0.00005 0.00005 1.91615 A5 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A6 1.87437 0.00000 0.00000 -0.00004 -0.00004 1.87432 A7 2.21817 0.00000 0.00000 0.00036 0.00036 2.21853 A8 1.90208 0.00000 0.00000 0.00020 0.00020 1.90228 A9 1.86476 -0.00001 0.00000 -0.00047 -0.00047 1.86429 A10 1.99432 0.00000 0.00000 0.00021 0.00021 1.99453 A11 1.54477 0.00000 0.00000 -0.00060 -0.00060 1.54417 A12 1.86570 0.00000 0.00000 -0.00017 -0.00017 1.86553 A13 2.21884 0.00000 0.00000 -0.00031 -0.00032 2.21852 A14 1.90257 -0.00001 0.00000 -0.00029 -0.00029 1.90228 A15 1.86385 0.00000 0.00000 0.00045 0.00045 1.86430 A16 1.99477 0.00001 0.00000 -0.00024 -0.00024 1.99453 A17 1.54339 0.00000 0.00000 0.00078 0.00078 1.54417 A18 1.86539 0.00001 0.00000 0.00013 0.00013 1.86552 A19 1.82295 0.00000 0.00000 0.00080 0.00080 1.82375 A20 1.82296 0.00000 0.00000 0.00082 0.00082 1.82378 A21 1.05420 0.00000 0.00000 0.00119 0.00120 1.05539 A22 1.86547 0.00000 0.00000 -0.00001 -0.00001 1.86546 A23 1.86557 0.00000 0.00000 -0.00011 -0.00011 1.86546 A24 2.06725 0.00001 0.00000 0.00016 0.00016 2.06741 A25 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A26 2.09945 -0.00001 0.00000 -0.00006 -0.00006 2.09938 A27 2.06755 -0.00001 0.00000 -0.00014 -0.00014 2.06741 A28 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A29 2.09933 0.00001 0.00000 0.00006 0.00006 2.09939 A30 1.72693 0.00000 0.00000 0.00043 0.00043 1.72736 A31 1.63559 0.00000 0.00000 0.00018 0.00018 1.63577 A32 1.73909 0.00001 0.00000 0.00016 0.00016 1.73926 A33 2.09888 0.00000 0.00000 -0.00012 -0.00012 2.09877 A34 2.08094 0.00000 0.00000 -0.00012 -0.00012 2.08082 A35 2.01654 0.00000 0.00000 -0.00011 -0.00011 2.01643 A36 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A37 1.87942 0.00000 0.00000 0.00004 0.00004 1.87946 A38 1.91120 0.00000 0.00000 -0.00019 -0.00019 1.91100 A39 1.90725 0.00000 0.00000 0.00004 0.00004 1.90728 A40 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A41 1.84420 0.00000 0.00000 0.00008 0.00008 1.84427 A42 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A43 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A44 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A45 1.87937 0.00000 0.00000 0.00010 0.00010 1.87947 A46 1.91110 0.00000 0.00000 -0.00010 -0.00010 1.91099 A47 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84428 A48 1.72771 0.00000 0.00000 -0.00036 -0.00036 1.72736 A49 1.63626 0.00000 0.00000 -0.00052 -0.00052 1.63574 A50 1.73930 0.00000 0.00000 -0.00002 -0.00002 1.73928 A51 2.09854 0.00001 0.00000 0.00024 0.00024 2.09878 A52 2.08075 0.00000 0.00000 0.00007 0.00007 2.08082 A53 2.01634 0.00000 0.00000 0.00009 0.00009 2.01642 A54 2.15611 0.00000 0.00000 -0.00032 -0.00032 2.15579 A55 2.15602 0.00000 0.00000 -0.00026 -0.00026 2.15576 D1 2.59547 -0.00001 0.00000 -0.00084 -0.00084 2.59462 D2 -2.59529 0.00000 0.00000 0.00066 0.00066 -2.59463 D3 -1.57566 -0.00001 0.00000 -0.00071 -0.00071 -1.57637 D4 -0.48323 0.00000 0.00000 0.00080 0.00080 -0.48244 D5 0.48318 0.00000 0.00000 -0.00075 -0.00075 0.48243 D6 1.57560 0.00000 0.00000 0.00075 0.00075 1.57635 D7 1.92907 0.00000 0.00000 -0.00157 -0.00157 1.92750 D8 -2.23918 0.00000 0.00000 -0.00145 -0.00145 -2.24064 D9 -0.15660 0.00000 0.00000 -0.00151 -0.00151 -0.15811 D10 -1.92860 0.00000 0.00000 0.00110 0.00110 -1.92750 D11 2.23949 0.00000 0.00000 0.00114 0.00114 2.24063 D12 0.15697 0.00000 0.00000 0.00113 0.00113 0.15810 D13 -0.00226 0.00001 0.00000 0.00227 0.00227 0.00000 D14 2.50690 0.00000 0.00000 0.00076 0.00076 2.50765 D15 -1.76683 0.00000 0.00000 0.00100 0.00100 -1.76583 D16 -2.50856 0.00001 0.00000 0.00090 0.00090 -2.50766 D17 0.00061 -0.00001 0.00000 -0.00061 -0.00061 -0.00001 D18 2.01006 0.00000 0.00000 -0.00037 -0.00037 2.00970 D19 1.76458 0.00001 0.00000 0.00124 0.00124 1.76582 D20 -2.00944 -0.00001 0.00000 -0.00027 -0.00027 -2.00971 D21 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D22 -0.09841 0.00001 0.00000 -0.00033 -0.00033 -0.09874 D23 -2.69405 0.00000 0.00000 -0.00157 -0.00157 -2.69562 D24 1.91103 0.00000 0.00000 -0.00087 -0.00087 1.91016 D25 -0.98658 0.00000 0.00000 0.00008 0.00008 -0.98650 D26 1.13261 0.00001 0.00000 0.00015 0.00015 1.13276 D27 -3.11388 0.00000 0.00000 0.00012 0.00012 -3.11376 D28 1.25609 0.00000 0.00000 0.00015 0.00015 1.25624 D29 -2.90791 0.00000 0.00000 0.00022 0.00022 -2.90769 D30 -0.87121 0.00000 0.00000 0.00019 0.00019 -0.87102 D31 -3.02092 0.00000 0.00000 0.00016 0.00016 -3.02076 D32 -0.90174 0.00000 0.00000 0.00023 0.00023 -0.90151 D33 1.13496 0.00000 0.00000 0.00020 0.00020 1.13516 D34 0.09744 0.00001 0.00000 0.00131 0.00131 0.09876 D35 2.69563 -0.00001 0.00000 -0.00001 -0.00001 2.69562 D36 -1.91102 0.00000 0.00000 0.00086 0.00086 -1.91016 D37 0.98649 0.00000 0.00000 0.00003 0.00003 0.98651 D38 -1.13277 0.00000 0.00000 0.00003 0.00003 -1.13274 D39 3.11370 0.00000 0.00000 0.00008 0.00008 3.11377 D40 -1.25621 0.00000 0.00000 -0.00001 -0.00001 -1.25622 D41 2.90772 0.00000 0.00000 -0.00001 -0.00001 2.90771 D42 0.87100 0.00000 0.00000 0.00004 0.00004 0.87104 D43 3.02081 -0.00001 0.00000 -0.00002 -0.00002 3.02078 D44 0.90155 -0.00001 0.00000 -0.00002 -0.00002 0.90153 D45 -1.13517 -0.00001 0.00000 0.00003 0.00003 -1.13514 D46 1.26582 0.00000 0.00000 0.00186 0.00186 1.26768 D47 -0.45551 0.00000 0.00000 0.00113 0.00113 -0.45438 D48 -1.26619 0.00000 0.00000 -0.00140 -0.00140 -1.26759 D49 0.45511 0.00000 0.00000 -0.00070 -0.00070 0.45442 D50 0.00061 -0.00001 0.00000 -0.00061 -0.00061 0.00001 D51 -2.89970 0.00000 0.00000 -0.00037 -0.00037 -2.90006 D52 2.90037 0.00000 0.00000 -0.00029 -0.00029 2.90008 D53 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D54 1.13883 0.00000 0.00000 -0.00003 -0.00003 1.13880 D55 -0.60166 0.00000 0.00000 0.00075 0.00075 -0.60092 D56 2.99659 0.00000 0.00000 -0.00026 -0.00026 2.99633 D57 -1.75965 0.00000 0.00000 -0.00036 -0.00036 -1.76001 D58 2.78304 0.00000 0.00000 0.00042 0.00042 2.78346 D59 0.09811 0.00000 0.00000 -0.00059 -0.00059 0.09752 D60 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D61 0.60048 0.00000 0.00000 0.00045 0.00045 0.60093 D62 -2.99591 0.00000 0.00000 -0.00042 -0.00042 -2.99634 D63 1.76022 0.00000 0.00000 -0.00024 -0.00024 1.75998 D64 -2.78365 0.00000 0.00000 0.00021 0.00021 -2.78345 D65 -0.09686 -0.00001 0.00000 -0.00067 -0.00067 -0.09753 D66 1.22210 0.00000 0.00000 0.00008 0.00008 1.22218 D67 -2.95598 0.00000 0.00000 0.00016 0.00016 -2.95582 D68 -0.95882 0.00000 0.00000 0.00018 0.00018 -0.95864 D69 -0.56873 0.00000 0.00000 -0.00051 -0.00051 -0.56924 D70 1.53637 0.00000 0.00000 -0.00043 -0.00043 1.53595 D71 -2.74965 0.00000 0.00000 -0.00041 -0.00041 -2.75006 D72 3.01167 0.00001 0.00000 0.00034 0.00034 3.01201 D73 -1.16641 0.00001 0.00000 0.00042 0.00042 -1.16599 D74 0.83075 0.00001 0.00000 0.00043 0.00043 0.83119 D75 -0.00060 0.00000 0.00000 0.00065 0.00065 0.00004 D76 2.08848 0.00000 0.00000 0.00076 0.00076 2.08923 D77 -2.16070 0.00000 0.00000 0.00076 0.00076 -2.15994 D78 -2.08970 0.00000 0.00000 0.00056 0.00056 -2.08914 D79 -0.00062 0.00000 0.00000 0.00067 0.00067 0.00005 D80 2.03339 0.00000 0.00000 0.00068 0.00068 2.03406 D81 2.15961 0.00000 0.00000 0.00043 0.00043 2.16004 D82 -2.03449 0.00000 0.00000 0.00054 0.00054 -2.03396 D83 -0.00049 0.00000 0.00000 0.00054 0.00054 0.00006 D84 1.77080 0.00000 0.00000 0.00042 0.00042 1.77121 D85 -0.42086 0.00001 0.00000 0.00052 0.00052 -0.42034 D86 -2.49267 0.00001 0.00000 0.00041 0.00041 -2.49226 D87 -1.22212 0.00000 0.00000 -0.00010 -0.00010 -1.22222 D88 0.56997 0.00000 0.00000 -0.00079 -0.00079 0.56917 D89 -3.01223 0.00000 0.00000 0.00017 0.00017 -3.01206 D90 2.95593 0.00000 0.00000 -0.00015 -0.00015 2.95578 D91 -1.53517 0.00000 0.00000 -0.00084 -0.00084 -1.53602 D92 1.16582 0.00000 0.00000 0.00012 0.00012 1.16594 D93 0.95874 0.00000 0.00000 -0.00014 -0.00014 0.95860 D94 2.75082 0.00000 0.00000 -0.00083 -0.00083 2.74999 D95 -0.83137 0.00000 0.00000 0.00013 0.00013 -0.83124 D96 0.42173 0.00000 0.00000 -0.00146 -0.00146 0.42027 D97 -1.76989 0.00000 0.00000 -0.00140 -0.00140 -1.77129 D98 2.49364 0.00000 0.00000 -0.00146 -0.00146 2.49219 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003932 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-1.244322D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431529 -0.000632 0.334855 2 6 0 0.739922 0.694981 -0.997890 3 6 0 0.739671 -0.694238 -0.998615 4 1 0 2.264149 -0.001173 1.420697 5 1 0 0.460115 1.345457 -1.809740 6 1 0 0.459632 -1.343761 -1.811148 7 1 0 3.508257 -0.000712 0.119766 8 8 0 1.822914 -1.148140 -0.249803 9 8 0 1.823324 1.147709 -0.248594 10 6 0 -2.118330 0.704570 -0.656659 11 6 0 -2.118559 -0.703185 -0.657402 12 6 0 -1.176353 -1.364396 0.115720 13 6 0 -0.729485 -0.779725 1.440129 14 6 0 -0.729196 0.778452 1.440936 15 6 0 -1.175905 1.364661 0.117154 16 1 0 -2.683840 1.245574 -1.412904 17 1 0 -2.684238 -1.243206 -1.414224 18 1 0 -1.074269 -2.444535 0.021098 19 1 0 -1.418950 -1.142822 2.214952 20 1 0 -1.418486 1.141002 2.216171 21 1 0 -1.073468 2.444865 0.023666 22 1 0 0.253831 1.182581 1.706566 23 1 0 0.253378 -1.184491 1.705395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263100 0.000000 3 C 2.263099 1.389219 0.000000 4 H 1.098667 2.942357 2.942353 0.000000 5 H 3.209006 1.077271 2.212788 3.937471 0.000000 6 H 3.209003 2.212786 1.077271 3.937467 2.689218 7 H 1.098001 3.065424 3.065424 1.800063 3.850498 8 O 1.424435 2.264862 1.392897 2.073835 3.241705 9 O 1.424435 1.392899 2.264863 2.073835 2.081975 10 C 4.709738 2.878565 3.200276 4.900980 2.896328 11 C 4.709720 3.200268 2.878539 4.900965 3.489180 12 C 3.863249 3.025437 2.315600 3.924080 3.705230 13 C 3.438114 3.205908 2.848367 3.093278 4.061182 14 C 3.438106 2.848359 3.205900 3.093274 3.507542 15 C 3.863289 2.315639 3.025464 3.924118 2.527816 16 H 5.547495 3.492497 3.956632 5.836632 3.170475 17 H 5.547463 3.956611 3.492456 5.836605 4.092012 18 H 4.285059 3.766456 2.719142 4.367372 4.479994 19 H 4.434586 4.284927 3.897163 3.936930 5.091224 20 H 4.434557 3.897159 4.284926 3.936895 4.447348 21 H 4.285125 2.719200 3.766496 4.367435 2.630960 22 H 2.832658 2.790720 3.328136 2.350399 3.526115 23 H 2.832710 3.328195 2.790788 2.350424 4.335845 6 7 8 9 10 6 H 0.000000 7 H 3.850497 0.000000 8 O 2.081971 2.072089 0.000000 9 O 3.241706 2.072091 2.295850 0.000000 10 C 3.489182 5.723525 4.373954 3.987421 0.000000 11 C 2.896297 5.723506 3.987397 4.373943 1.407755 12 C 2.527785 4.879060 3.029188 3.929562 2.400939 13 C 3.507554 4.506515 3.083236 3.617129 2.920366 14 C 4.061176 4.506506 3.617129 3.083216 2.516954 15 C 3.705250 4.879101 3.929598 3.029226 1.386604 16 H 4.092026 6.499568 5.233881 4.656149 1.088299 17 H 3.170422 6.499532 4.656107 5.233859 2.165176 18 H 2.630910 5.194377 3.185545 4.623094 3.386189 19 H 4.447351 5.474631 4.072435 4.672037 3.485418 20 H 5.091235 5.474598 4.672031 4.072400 2.988880 21 H 4.480025 5.194448 4.623148 3.185614 2.140842 22 H 4.335789 3.809121 3.423691 2.507423 3.382377 23 H 3.526185 3.809171 2.507501 3.423734 3.843546 11 12 13 14 15 11 C 0.000000 12 C 1.386604 0.000000 13 C 2.516947 1.515120 0.000000 14 C 2.920377 2.558895 1.558177 0.000000 15 C 2.400941 2.729057 2.558895 1.515120 0.000000 16 H 2.165176 3.379520 4.007634 3.490450 2.151541 17 H 1.088299 2.151542 3.490444 4.007647 3.379520 18 H 2.140842 1.089070 2.214524 3.538737 3.811762 19 H 2.988838 2.124788 1.098887 2.183152 3.278307 20 H 3.485477 3.278344 2.183152 1.098887 2.124793 21 H 3.386191 3.811762 3.538739 2.214523 1.089070 22 H 3.843526 3.326155 2.211005 1.095546 2.145583 23 H 3.382388 2.145592 1.095546 2.211003 3.326189 16 17 18 19 20 16 H 0.000000 17 H 2.488780 0.000000 18 H 4.273638 2.468874 0.000000 19 H 4.523906 3.844731 2.574152 0.000000 20 H 3.844769 4.523975 4.218163 2.283824 0.000000 21 H 2.468872 4.273637 4.889401 4.218126 2.574136 22 H 4.285437 4.925040 4.214335 2.909321 1.748734 23 H 4.925064 4.285447 2.487411 1.748732 2.909285 21 22 23 21 H 0.000000 22 H 2.487415 0.000000 23 H 4.214375 2.367072 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 2.404157 0.000016 0.418622 2 6 0 0.758508 0.694588 -0.970992 3 6 0 0.758509 -0.694631 -0.970955 4 1 0 2.200125 0.000039 1.498178 5 1 0 0.506230 1.344568 -1.792208 6 1 0 0.506235 -1.344651 -1.792140 7 1 0 3.487547 0.000013 0.240096 8 8 0 1.815864 -1.147925 -0.185661 9 8 0 1.815857 1.147925 -0.185712 10 6 0 -2.109657 0.703842 -0.726693 11 6 0 -2.109630 -0.703912 -0.726663 12 6 0 -1.194020 -1.364527 0.078270 13 6 0 -0.792325 -0.779048 1.416718 14 6 0 -0.792318 0.779129 1.416671 15 6 0 -1.194067 1.364530 0.078204 16 1 0 -2.649338 1.244329 -1.501943 17 1 0 -2.649283 -1.244452 -1.501896 18 1 0 -1.088615 -2.444699 -0.012244 19 1 0 -1.507557 -1.141845 2.167966 20 1 0 -1.507509 1.141978 2.167934 21 1 0 -1.088702 2.444701 -0.012362 22 1 0 0.181090 1.183583 1.715192 23 1 0 0.181065 -1.183489 1.715319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100706 1.0127386 0.9486768 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 650.5329714661 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Exo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000357 -0.000039 -0.000087 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.93D-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 0.000002476 -0.000000316 0.000000080 2 6 -0.000001821 0.000001825 -0.000000951 3 6 -0.000003165 -0.000001068 -0.000001284 4 1 -0.000001617 0.000000009 -0.000001441 5 1 -0.000001134 0.000000273 0.000000710 6 1 -0.000000891 -0.000000173 0.000000178 7 1 -0.000000377 0.000000158 -0.000000220 8 8 0.000002139 -0.000002638 0.000000855 9 8 0.000000932 0.000002322 -0.000000553 10 6 0.000000711 0.000001262 0.000002006 11 6 -0.000000272 -0.000000865 0.000002207 12 6 0.000000011 0.000001196 -0.000000521 13 6 0.000000238 0.000000036 0.000001482 14 6 -0.000000070 0.000000523 0.000000822 15 6 -0.000000556 -0.000002453 0.000000143 16 1 0.000000851 -0.000000184 -0.000000659 17 1 0.000000670 0.000000188 -0.000000484 18 1 0.000000010 0.000000085 -0.000001434 19 1 -0.000000082 -0.000000394 0.000000637 20 1 0.000000034 0.000000417 0.000000623 21 1 0.000000374 -0.000000192 -0.000001814 22 1 0.000000727 0.000001023 0.000000280 23 1 0.000000813 -0.000001036 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003165 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002689 RMS 0.000000575 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 --- -0.03858 0.00091 0.00106 0.00219 0.00481 Eigenvalues --- 0.00516 0.01369 0.01409 0.01474 0.01492 Eigenvalues --- 0.01786 0.01989 0.02301 0.02350 0.02528 Eigenvalues --- 0.02899 0.03115 0.03309 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05454 0.06142 0.06463 Eigenvalues --- 0.08226 0.08331 0.08879 0.09351 0.11189 Eigenvalues --- 0.11771 0.12157 0.12719 0.15487 0.16206 Eigenvalues --- 0.16909 0.18912 0.23051 0.23913 0.25532 Eigenvalues --- 0.26020 0.27571 0.28225 0.29805 0.30385 Eigenvalues --- 0.30981 0.32067 0.33294 0.33995 0.35163 Eigenvalues --- 0.35184 0.36042 0.36145 0.38807 0.38923 Eigenvalues --- 0.40743 0.40984 0.43198 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56542 -0.56461 0.17147 -0.17093 -0.15020 D23 R5 D19 D15 D61 1 0.14972 0.13092 0.11644 -0.11582 0.10648 RFO step: Lambda0=1.879623540D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005857 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R4 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37592 0.00000 0.00000 -0.00003 -0.00003 4.37589 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R11 4.37585 0.00000 0.00000 0.00003 0.00003 4.37588 R12 4.44161 0.00000 0.00000 -0.00041 -0.00041 4.44120 R13 4.44166 0.00000 0.00000 -0.00047 -0.00047 4.44119 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R20 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R21 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R24 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R25 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A3 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A7 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54417 0.00000 0.00000 -0.00002 -0.00002 1.54414 A12 1.86553 0.00000 0.00000 0.00004 0.00004 1.86556 A13 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86430 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54414 A18 1.86552 0.00000 0.00000 0.00004 0.00004 1.86556 A19 1.82375 0.00000 0.00000 0.00021 0.00021 1.82395 A20 1.82378 0.00000 0.00000 0.00017 0.00017 1.82395 A21 1.05539 0.00000 0.00000 0.00013 0.00013 1.05552 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A25 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A26 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A27 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A28 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A29 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A30 1.72736 0.00000 0.00000 -0.00001 -0.00001 1.72735 A31 1.63577 0.00000 0.00000 0.00001 0.00001 1.63578 A32 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A33 2.09877 0.00000 0.00000 0.00001 0.00001 2.09877 A34 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A35 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A36 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A37 1.87946 0.00000 0.00000 0.00000 0.00000 1.87947 A38 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91100 A39 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A40 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A41 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A42 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A43 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A44 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A45 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A46 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A47 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A48 1.72736 0.00000 0.00000 -0.00001 -0.00001 1.72735 A49 1.63574 0.00000 0.00000 0.00004 0.00004 1.63578 A50 1.73928 0.00000 0.00000 -0.00004 -0.00004 1.73924 A51 2.09878 0.00000 0.00000 0.00000 0.00000 2.09877 A52 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A53 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A54 2.15579 0.00000 0.00000 -0.00010 -0.00010 2.15569 A55 2.15576 0.00000 0.00000 -0.00006 -0.00006 2.15569 D1 2.59462 0.00000 0.00000 -0.00009 -0.00009 2.59453 D2 -2.59463 0.00000 0.00000 0.00010 0.00010 -2.59453 D3 -1.57637 0.00000 0.00000 -0.00008 -0.00008 -1.57645 D4 -0.48244 0.00000 0.00000 0.00011 0.00011 -0.48233 D5 0.48243 0.00000 0.00000 -0.00010 -0.00010 0.48233 D6 1.57635 0.00000 0.00000 0.00009 0.00009 1.57645 D7 1.92750 0.00000 0.00000 -0.00026 -0.00026 1.92724 D8 -2.24064 0.00000 0.00000 -0.00024 -0.00024 -2.24088 D9 -0.15811 0.00000 0.00000 -0.00024 -0.00024 -0.15835 D10 -1.92750 0.00000 0.00000 0.00026 0.00026 -1.92724 D11 2.24063 0.00000 0.00000 0.00025 0.00025 2.24088 D12 0.15810 0.00000 0.00000 0.00025 0.00025 0.15835 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.50765 0.00000 0.00000 -0.00001 -0.00001 2.50764 D15 -1.76583 0.00000 0.00000 0.00003 0.00003 -1.76579 D16 -2.50766 0.00000 0.00000 0.00001 0.00001 -2.50764 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 2.00970 0.00000 0.00000 0.00005 0.00005 2.00975 D19 1.76582 0.00000 0.00000 -0.00003 -0.00003 1.76579 D20 -2.00971 0.00000 0.00000 -0.00004 -0.00004 -2.00975 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 -0.09874 0.00000 0.00000 -0.00016 -0.00016 -0.09890 D23 -2.69562 0.00000 0.00000 -0.00015 -0.00015 -2.69577 D24 1.91016 0.00000 0.00000 -0.00014 -0.00014 1.91003 D25 -0.98650 0.00000 0.00000 -0.00002 -0.00002 -0.98651 D26 1.13276 0.00000 0.00000 -0.00001 -0.00001 1.13274 D27 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D28 1.25624 0.00000 0.00000 -0.00002 -0.00002 1.25622 D29 -2.90769 0.00000 0.00000 -0.00002 -0.00002 -2.90771 D30 -0.87102 0.00000 0.00000 0.00000 0.00000 -0.87103 D31 -3.02076 0.00000 0.00000 -0.00003 -0.00003 -3.02079 D32 -0.90151 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D33 1.13516 0.00000 0.00000 -0.00002 -0.00002 1.13514 D34 0.09876 0.00000 0.00000 0.00015 0.00015 0.09890 D35 2.69562 0.00000 0.00000 0.00015 0.00015 2.69577 D36 -1.91016 0.00000 0.00000 0.00013 0.00013 -1.91003 D37 0.98651 0.00000 0.00000 0.00000 0.00000 0.98651 D38 -1.13274 0.00000 0.00000 -0.00001 -0.00001 -1.13274 D39 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D40 -1.25622 0.00000 0.00000 0.00000 0.00000 -1.25622 D41 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D42 0.87104 0.00000 0.00000 -0.00001 -0.00001 0.87103 D43 3.02078 0.00000 0.00000 0.00001 0.00001 3.02080 D44 0.90153 0.00000 0.00000 0.00001 0.00001 0.90154 D45 -1.13514 0.00000 0.00000 0.00000 0.00000 -1.13514 D46 1.26768 0.00000 0.00000 0.00008 0.00008 1.26776 D47 -0.45438 0.00000 0.00000 -0.00004 -0.00004 -0.45442 D48 -1.26759 0.00000 0.00000 -0.00016 -0.00016 -1.26776 D49 0.45442 0.00000 0.00000 0.00000 0.00000 0.45442 D50 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D51 -2.90006 0.00000 0.00000 0.00004 0.00004 -2.90003 D52 2.90008 0.00000 0.00000 -0.00005 -0.00005 2.90003 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 1.13880 0.00000 0.00000 0.00002 0.00002 1.13882 D55 -0.60092 0.00000 0.00000 -0.00002 -0.00002 -0.60093 D56 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D57 -1.76001 0.00000 0.00000 0.00007 0.00007 -1.75994 D58 2.78346 0.00000 0.00000 0.00003 0.00003 2.78349 D59 0.09752 0.00000 0.00000 0.00002 0.00002 0.09754 D60 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D61 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D62 -2.99634 0.00000 0.00000 0.00003 0.00003 -2.99630 D63 1.75998 0.00000 0.00000 -0.00004 -0.00004 1.75994 D64 -2.78345 0.00000 0.00000 -0.00004 -0.00004 -2.78349 D65 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D66 1.22218 0.00000 0.00000 0.00001 0.00001 1.22219 D67 -2.95582 0.00000 0.00000 0.00001 0.00001 -2.95581 D68 -0.95864 0.00000 0.00000 0.00001 0.00001 -0.95863 D69 -0.56924 0.00000 0.00000 0.00002 0.00002 -0.56921 D70 1.53595 0.00000 0.00000 0.00002 0.00002 1.53597 D71 -2.75006 0.00000 0.00000 0.00002 0.00002 -2.75004 D72 3.01201 0.00000 0.00000 0.00000 0.00000 3.01201 D73 -1.16599 0.00000 0.00000 -0.00001 -0.00001 -1.16600 D74 0.83119 0.00000 0.00000 -0.00001 -0.00001 0.83118 D75 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D76 2.08923 0.00000 0.00000 -0.00005 -0.00005 2.08918 D77 -2.15994 0.00000 0.00000 -0.00005 -0.00005 -2.15999 D78 -2.08914 0.00000 0.00000 -0.00004 -0.00004 -2.08918 D79 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D80 2.03406 0.00000 0.00000 -0.00005 -0.00005 2.03401 D81 2.16004 0.00000 0.00000 -0.00005 -0.00005 2.15999 D82 -2.03396 0.00000 0.00000 -0.00006 -0.00006 -2.03401 D83 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D84 1.77121 0.00000 0.00000 0.00003 0.00003 1.77125 D85 -0.42034 0.00000 0.00000 0.00003 0.00003 -0.42031 D86 -2.49226 0.00000 0.00000 0.00003 0.00003 -2.49223 D87 -1.22222 0.00000 0.00000 0.00003 0.00003 -1.22219 D88 0.56917 0.00000 0.00000 0.00004 0.00004 0.56921 D89 -3.01206 0.00000 0.00000 0.00005 0.00005 -3.01201 D90 2.95578 0.00000 0.00000 0.00004 0.00004 2.95582 D91 -1.53602 0.00000 0.00000 0.00005 0.00005 -1.53597 D92 1.16594 0.00000 0.00000 0.00006 0.00006 1.16600 D93 0.95860 0.00000 0.00000 0.00004 0.00004 0.95864 D94 2.74999 0.00000 0.00000 0.00005 0.00005 2.75004 D95 -0.83124 0.00000 0.00000 0.00006 0.00006 -0.83118 D96 0.42027 0.00000 0.00000 0.00004 0.00004 0.42031 D97 -1.77129 0.00000 0.00000 0.00004 0.00004 -1.77125 D98 2.49219 0.00000 0.00000 0.00004 0.00004 2.49223 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-9.621147D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3156 -DE/DX = 0.0 ! ! R12 R(4,22) 2.3504 -DE/DX = 0.0 ! ! R13 R(4,23) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3866 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0989 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0955 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0989 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0598 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8871 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.887 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7872 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7873 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3909 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1122 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9927 -DE/DX = 0.0 ! ! A9 A(3,2,15) 106.8161 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2783 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.4742 -DE/DX = 0.0 ! ! A12 A(9,2,15) 106.8867 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.112 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9927 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.8166 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.278 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.4745 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.8866 -DE/DX = 0.0 ! ! A19 A(1,4,22) 104.493 -DE/DX = 0.0 ! ! A20 A(1,4,23) 104.4948 -DE/DX = 0.0 ! ! A21 A(22,4,23) 60.4695 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8831 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8831 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4541 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.7792 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.2859 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4539 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.7792 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.286 -DE/DX = 0.0 ! ! A30 A(3,12,11) 98.9706 -DE/DX = 0.0 ! ! A31 A(3,12,13) 93.7229 -DE/DX = 0.0 ! ! A32 A(3,12,18) 99.6521 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.2505 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.2221 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.5327 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7306 -DE/DX = 0.0 ! ! A37 A(12,13,19) 107.6853 -DE/DX = 0.0 ! ! A38 A(12,13,23) 109.4925 -DE/DX = 0.0 ! ! A39 A(14,13,19) 109.2793 -DE/DX = 0.0 ! ! A40 A(14,13,23) 111.6646 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.6691 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7306 -DE/DX = 0.0 ! ! A43 A(13,14,20) 109.2793 -DE/DX = 0.0 ! ! A44 A(13,14,22) 111.6648 -DE/DX = 0.0 ! ! A45 A(15,14,20) 107.6857 -DE/DX = 0.0 ! ! A46 A(15,14,22) 109.4919 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.6692 -DE/DX = 0.0 ! ! A48 A(2,15,10) 98.9702 -DE/DX = 0.0 ! ! A49 A(2,15,14) 93.7209 -DE/DX = 0.0 ! ! A50 A(2,15,21) 99.6535 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.251 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.2221 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.5326 -DE/DX = 0.0 ! ! A54 A(4,22,14) 123.5174 -DE/DX = 0.0 ! ! A55 A(4,23,13) 123.5157 -DE/DX = 0.0 ! ! D1 D(7,1,4,22) 148.661 -DE/DX = 0.0 ! ! D2 D(7,1,4,23) -148.6615 -DE/DX = 0.0 ! ! D3 D(8,1,4,22) -90.3191 -DE/DX = 0.0 ! ! D4 D(8,1,4,23) -27.6416 -DE/DX = 0.0 ! ! D5 D(9,1,4,22) 27.641 -DE/DX = 0.0 ! ! D6 D(9,1,4,23) 90.3184 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4374 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.379 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0589 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4377 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3785 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0585 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0003 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.678 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) -101.1744 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6783 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) -0.0005 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) 115.147 -DE/DX = 0.0 ! ! D19 D(15,2,3,6) 101.1743 -DE/DX = 0.0 ! ! D20 D(15,2,3,8) -115.1479 -DE/DX = 0.0 ! ! D21 D(15,2,3,12) -0.0004 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6574 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4477 -DE/DX = 0.0 ! ! D24 D(15,2,9,1) 109.4444 -DE/DX = 0.0 ! ! D25 D(3,2,15,10) -56.522 -DE/DX = 0.0 ! ! D26 D(3,2,15,14) 64.9022 -DE/DX = 0.0 ! ! D27 D(3,2,15,21) -178.4053 -DE/DX = 0.0 ! ! D28 D(5,2,15,10) 71.9773 -DE/DX = 0.0 ! ! D29 D(5,2,15,14) -166.5985 -DE/DX = 0.0 ! ! D30 D(5,2,15,21) -49.906 -DE/DX = 0.0 ! ! D31 D(9,2,15,10) -173.0767 -DE/DX = 0.0 ! ! D32 D(9,2,15,14) -51.6525 -DE/DX = 0.0 ! ! D33 D(9,2,15,21) 65.04 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6582 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4478 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) -109.4441 -DE/DX = 0.0 ! ! D37 D(2,3,12,11) 56.5231 -DE/DX = 0.0 ! ! D38 D(2,3,12,13) -64.9011 -DE/DX = 0.0 ! ! D39 D(2,3,12,18) 178.4061 -DE/DX = 0.0 ! ! D40 D(6,3,12,11) -71.9762 -DE/DX = 0.0 ! ! D41 D(6,3,12,13) 166.5996 -DE/DX = 0.0 ! ! D42 D(6,3,12,18) 49.9068 -DE/DX = 0.0 ! ! D43 D(8,3,12,11) 173.078 -DE/DX = 0.0 ! ! D44 D(8,3,12,13) 51.6539 -DE/DX = 0.0 ! ! D45 D(8,3,12,18) -65.039 -DE/DX = 0.0 ! ! D46 D(1,4,22,14) 72.6327 -DE/DX = 0.0 ! ! D47 D(23,4,22,14) -26.0342 -DE/DX = 0.0 ! ! D48 D(1,4,23,13) -72.6277 -DE/DX = 0.0 ! ! D49 D(22,4,23,13) 26.0361 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) 0.0004 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) -166.1615 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) 166.1624 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) 0.0005 -DE/DX = 0.0 ! ! D54 D(11,10,15,2) 65.2483 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) -34.43 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) 171.677 -DE/DX = 0.0 ! ! D57 D(16,10,15,2) -100.8414 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) 159.4803 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) 5.5873 -DE/DX = 0.0 ! ! D60 D(10,11,12,3) -65.2501 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) 34.4307 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) -171.6774 -DE/DX = 0.0 ! ! D63 D(17,11,12,3) 100.8394 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) -159.4798 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) -5.5879 -DE/DX = 0.0 ! ! D66 D(3,12,13,14) 70.0256 -DE/DX = 0.0 ! ! D67 D(3,12,13,19) -169.3561 -DE/DX = 0.0 ! ! D68 D(3,12,13,23) -54.9262 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) -32.615 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 88.0032 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -157.5668 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) 172.5754 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -66.8064 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 47.6235 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.0025 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 119.7042 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -123.7555 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -119.6988 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0029 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.5433 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 123.7612 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.5371 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) 0.0032 -DE/DX = 0.0 ! ! D84 D(12,13,23,4) 101.4831 -DE/DX = 0.0 ! ! D85 D(14,13,23,4) -24.0839 -DE/DX = 0.0 ! ! D86 D(19,13,23,4) -142.796 -DE/DX = 0.0 ! ! D87 D(13,14,15,2) -70.0279 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) 32.6112 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) -172.5782 -DE/DX = 0.0 ! ! D90 D(20,14,15,2) 169.3536 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -88.0073 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 66.8034 -DE/DX = 0.0 ! ! D93 D(22,14,15,2) 54.9237 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 157.5627 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -47.6266 -DE/DX = 0.0 ! ! D96 D(13,14,22,4) 24.0795 -DE/DX = 0.0 ! ! D97 D(15,14,22,4) -101.4872 -DE/DX = 0.0 ! ! D98 D(20,14,22,4) 142.7917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431529 -0.000632 0.334855 2 6 0 0.739922 0.694981 -0.997890 3 6 0 0.739671 -0.694238 -0.998615 4 1 0 2.264149 -0.001173 1.420697 5 1 0 0.460115 1.345457 -1.809740 6 1 0 0.459632 -1.343761 -1.811148 7 1 0 3.508257 -0.000712 0.119766 8 8 0 1.822914 -1.148140 -0.249803 9 8 0 1.823324 1.147709 -0.248594 10 6 0 -2.118330 0.704570 -0.656659 11 6 0 -2.118559 -0.703185 -0.657402 12 6 0 -1.176353 -1.364396 0.115720 13 6 0 -0.729485 -0.779725 1.440129 14 6 0 -0.729196 0.778452 1.440936 15 6 0 -1.175905 1.364661 0.117154 16 1 0 -2.683840 1.245574 -1.412904 17 1 0 -2.684238 -1.243206 -1.414224 18 1 0 -1.074269 -2.444535 0.021098 19 1 0 -1.418950 -1.142822 2.214952 20 1 0 -1.418486 1.141002 2.216171 21 1 0 -1.073468 2.444865 0.023666 22 1 0 0.253831 1.182581 1.706566 23 1 0 0.253378 -1.184491 1.705395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263100 0.000000 3 C 2.263099 1.389219 0.000000 4 H 1.098667 2.942357 2.942353 0.000000 5 H 3.209006 1.077271 2.212788 3.937471 0.000000 6 H 3.209003 2.212786 1.077271 3.937467 2.689218 7 H 1.098001 3.065424 3.065424 1.800063 3.850498 8 O 1.424435 2.264862 1.392897 2.073835 3.241705 9 O 1.424435 1.392899 2.264863 2.073835 2.081975 10 C 4.709738 2.878565 3.200276 4.900980 2.896328 11 C 4.709720 3.200268 2.878539 4.900965 3.489180 12 C 3.863249 3.025437 2.315600 3.924080 3.705230 13 C 3.438114 3.205908 2.848367 3.093278 4.061182 14 C 3.438106 2.848359 3.205900 3.093274 3.507542 15 C 3.863289 2.315639 3.025464 3.924118 2.527816 16 H 5.547495 3.492497 3.956632 5.836632 3.170475 17 H 5.547463 3.956611 3.492456 5.836605 4.092012 18 H 4.285059 3.766456 2.719142 4.367372 4.479994 19 H 4.434586 4.284927 3.897163 3.936930 5.091224 20 H 4.434557 3.897159 4.284926 3.936895 4.447348 21 H 4.285125 2.719200 3.766496 4.367435 2.630960 22 H 2.832658 2.790720 3.328136 2.350399 3.526115 23 H 2.832710 3.328195 2.790788 2.350424 4.335845 6 7 8 9 10 6 H 0.000000 7 H 3.850497 0.000000 8 O 2.081971 2.072089 0.000000 9 O 3.241706 2.072091 2.295850 0.000000 10 C 3.489182 5.723525 4.373954 3.987421 0.000000 11 C 2.896297 5.723506 3.987397 4.373943 1.407755 12 C 2.527785 4.879060 3.029188 3.929562 2.400939 13 C 3.507554 4.506515 3.083236 3.617129 2.920366 14 C 4.061176 4.506506 3.617129 3.083216 2.516954 15 C 3.705250 4.879101 3.929598 3.029226 1.386604 16 H 4.092026 6.499568 5.233881 4.656149 1.088299 17 H 3.170422 6.499532 4.656107 5.233859 2.165176 18 H 2.630910 5.194377 3.185545 4.623094 3.386189 19 H 4.447351 5.474631 4.072435 4.672037 3.485418 20 H 5.091235 5.474598 4.672031 4.072400 2.988880 21 H 4.480025 5.194448 4.623148 3.185614 2.140842 22 H 4.335789 3.809121 3.423691 2.507423 3.382377 23 H 3.526185 3.809171 2.507501 3.423734 3.843546 11 12 13 14 15 11 C 0.000000 12 C 1.386604 0.000000 13 C 2.516947 1.515120 0.000000 14 C 2.920377 2.558895 1.558177 0.000000 15 C 2.400941 2.729057 2.558895 1.515120 0.000000 16 H 2.165176 3.379520 4.007634 3.490450 2.151541 17 H 1.088299 2.151542 3.490444 4.007647 3.379520 18 H 2.140842 1.089070 2.214524 3.538737 3.811762 19 H 2.988838 2.124788 1.098887 2.183152 3.278307 20 H 3.485477 3.278344 2.183152 1.098887 2.124793 21 H 3.386191 3.811762 3.538739 2.214523 1.089070 22 H 3.843526 3.326155 2.211005 1.095546 2.145583 23 H 3.382388 2.145592 1.095546 2.211003 3.326189 16 17 18 19 20 16 H 0.000000 17 H 2.488780 0.000000 18 H 4.273638 2.468874 0.000000 19 H 4.523906 3.844731 2.574152 0.000000 20 H 3.844769 4.523975 4.218163 2.283824 0.000000 21 H 2.468872 4.273637 4.889401 4.218126 2.574136 22 H 4.285437 4.925040 4.214335 2.909321 1.748734 23 H 4.925064 4.285447 2.487411 1.748732 2.909285 21 22 23 21 H 0.000000 22 H 2.487415 0.000000 23 H 4.214375 2.367072 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 2.404157 0.000016 0.418622 2 6 0 0.758508 0.694588 -0.970992 3 6 0 0.758509 -0.694631 -0.970955 4 1 0 2.200125 0.000039 1.498178 5 1 0 0.506230 1.344568 -1.792208 6 1 0 0.506235 -1.344651 -1.792140 7 1 0 3.487547 0.000013 0.240096 8 8 0 1.815864 -1.147925 -0.185661 9 8 0 1.815857 1.147925 -0.185712 10 6 0 -2.109657 0.703842 -0.726693 11 6 0 -2.109630 -0.703912 -0.726663 12 6 0 -1.194020 -1.364527 0.078270 13 6 0 -0.792325 -0.779048 1.416718 14 6 0 -0.792318 0.779129 1.416671 15 6 0 -1.194067 1.364530 0.078204 16 1 0 -2.649338 1.244329 -1.501943 17 1 0 -2.649283 -1.244452 -1.501896 18 1 0 -1.088615 -2.444699 -0.012244 19 1 0 -1.507557 -1.141845 2.167966 20 1 0 -1.507509 1.141978 2.167934 21 1 0 -1.088702 2.444701 -0.012362 22 1 0 0.181090 1.183583 1.715192 23 1 0 0.181065 -1.183489 1.715319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100706 1.0127386 0.9486768 ********************************************************************** 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 -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -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 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 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 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 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 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00002 0.00035 0.04864 -0.00058 0.00000 3 2PX -0.00001 -0.00016 -0.00077 -0.00008 0.00000 4 2PY 0.00042 -0.00003 0.00000 0.00000 -0.00008 5 2PZ -0.00001 -0.00021 -0.00067 -0.00010 0.00000 6 3S -0.00019 -0.00285 -0.01350 0.00274 0.00000 7 3PX 0.00003 0.00043 0.00060 -0.00136 0.00000 8 3PY -0.00113 0.00007 0.00000 0.00000 -0.00025 9 3PZ 0.00004 0.00058 -0.00001 -0.00099 0.00000 10 4XX 0.00001 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00003 0.00039 -0.00875 0.00003 0.00000 12 4ZZ 0.00001 0.00010 -0.00878 0.00002 0.00000 13 4XY -0.00013 0.00001 0.00000 0.00000 -0.00002 14 4XZ 0.00001 0.00009 0.00006 0.00025 0.00000 15 4YZ -0.00017 0.00001 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 0.00000 -0.00012 0.70145 0.70296 17 2S 0.00019 0.00025 -0.00038 0.03457 0.03563 18 2PX 0.00022 0.00014 0.00006 0.00041 0.00036 19 2PY 0.00010 0.00011 0.00014 0.00024 -0.00010 20 2PZ 0.00017 0.00011 0.00002 0.00060 0.00067 21 3S -0.00187 -0.00127 0.00089 -0.00714 -0.01900 22 3PX -0.00104 -0.00039 0.00066 0.00005 -0.00024 23 3PY -0.00045 -0.00046 -0.00057 -0.00048 0.00480 24 3PZ -0.00093 -0.00025 0.00080 -0.00080 -0.00265 25 4XX 0.00011 0.00005 0.00007 -0.00639 -0.00612 26 4YY 0.00015 -0.00001 -0.00003 -0.00644 -0.00590 27 4ZZ 0.00006 0.00001 -0.00003 -0.00634 -0.00605 28 4XY 0.00004 0.00007 -0.00004 0.00009 -0.00002 29 4XZ 0.00006 0.00003 0.00018 0.00019 0.00019 30 4YZ 0.00003 0.00007 0.00000 -0.00007 -0.00001 31 3 C 1S -0.00001 0.00000 -0.00012 0.70262 -0.70179 32 2S -0.00016 0.00027 -0.00038 0.03463 -0.03558 33 2PX -0.00020 0.00017 0.00006 0.00041 -0.00036 34 2PY 0.00008 -0.00013 -0.00014 -0.00024 -0.00010 35 2PZ -0.00016 0.00013 0.00002 0.00060 -0.00067 36 3S 0.00168 -0.00150 0.00089 -0.00717 0.01899 37 3PX 0.00098 -0.00052 0.00066 0.00005 0.00024 38 3PY -0.00038 0.00052 0.00057 0.00047 0.00480 39 3PZ 0.00089 -0.00037 0.00080 -0.00080 0.00264 40 4XX -0.00010 0.00007 0.00007 -0.00640 0.00611 41 4YY -0.00015 0.00001 -0.00003 -0.00645 0.00589 42 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 43 4XY 0.00003 -0.00007 0.00004 -0.00009 -0.00002 44 4XZ -0.00006 0.00004 0.00018 0.00019 -0.00019 45 4YZ 0.00003 -0.00007 0.00000 0.00007 -0.00001 46 4 H 1S 0.00001 0.00011 -0.00007 -0.00013 0.00000 47 2S 0.00001 0.00017 0.00276 -0.00005 0.00000 48 5 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 49 2S -0.00005 0.00011 0.00039 0.00139 0.00070 50 6 H 1S -0.00003 0.00011 0.00006 -0.00026 0.00012 51 2S 0.00006 0.00010 0.00039 0.00139 -0.00070 52 7 H 1S 0.00001 0.00018 -0.00018 -0.00007 0.00000 53 2S 0.00001 0.00013 0.00240 0.00015 0.00000 54 8 O 1S -0.65475 0.74617 -0.00007 -0.00003 0.00014 55 2S -0.01692 0.01939 0.00001 0.00009 0.00035 56 2PX 0.00017 -0.00020 -0.00009 0.00008 -0.00006 57 2PY -0.00060 0.00065 0.00000 0.00004 0.00003 58 2PZ 0.00008 -0.00006 -0.00006 0.00006 -0.00002 59 3S -0.00885 0.00979 0.00114 0.00001 -0.00352 60 3PX 0.00031 -0.00020 0.00053 -0.00028 0.00045 61 3PY -0.00018 0.00035 -0.00039 -0.00072 -0.00031 62 3PZ 0.00010 -0.00011 0.00039 -0.00014 -0.00008 63 4XX 0.00544 -0.00616 -0.00010 -0.00015 0.00038 64 4YY 0.00545 -0.00627 -0.00050 -0.00004 0.00038 65 4ZZ 0.00544 -0.00617 -0.00002 -0.00008 0.00034 66 4XY 0.00001 0.00000 -0.00016 0.00009 -0.00017 67 4XZ 0.00001 -0.00004 -0.00020 -0.00032 0.00037 68 4YZ 0.00001 -0.00001 -0.00020 0.00004 -0.00013 69 9 O 1S 0.74616 0.65476 -0.00007 -0.00003 -0.00014 70 2S 0.01930 0.01702 0.00001 0.00009 -0.00035 71 2PX -0.00020 -0.00017 -0.00009 0.00008 0.00006 72 2PY -0.00068 -0.00056 0.00000 -0.00004 0.00003 73 2PZ -0.00008 -0.00005 -0.00006 0.00006 0.00002 74 3S 0.01005 0.00856 0.00114 0.00000 0.00352 75 3PX -0.00034 -0.00015 0.00053 -0.00028 -0.00045 76 3PY -0.00022 -0.00032 0.00039 0.00072 -0.00031 77 3PZ -0.00011 -0.00010 0.00039 -0.00014 0.00008 78 4XX -0.00619 -0.00540 -0.00010 -0.00015 -0.00038 79 4YY -0.00621 -0.00551 -0.00050 -0.00004 -0.00038 80 4ZZ -0.00620 -0.00541 -0.00002 -0.00008 -0.00034 81 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 82 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00037 83 4YZ 0.00001 0.00001 0.00020 -0.00004 -0.00013 84 10 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 85 2S 0.00010 0.00005 -0.00007 -0.00010 -0.00006 86 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 87 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 88 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 89 3S -0.00109 -0.00043 0.00019 0.00041 -0.00110 90 3PX -0.00044 -0.00015 0.00024 -0.00002 -0.00054 91 3PY 0.00024 -0.00012 -0.00025 0.00017 0.00035 92 3PZ -0.00028 -0.00004 0.00019 -0.00007 -0.00056 93 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 94 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 95 4ZZ 0.00003 0.00003 -0.00003 -0.00007 -0.00004 96 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 97 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 98 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 99 11 C 1S -0.00002 0.00001 -0.00002 -0.00008 0.00004 100 2S -0.00009 0.00007 -0.00007 -0.00010 0.00006 101 2PX -0.00001 0.00000 -0.00002 -0.00007 0.00005 102 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 103 2PZ 0.00001 -0.00002 0.00001 0.00003 0.00001 104 3S 0.00103 -0.00057 0.00019 0.00040 0.00110 105 3PX 0.00041 -0.00021 0.00024 -0.00002 0.00054 106 3PY 0.00025 0.00009 0.00025 -0.00017 0.00035 107 3PZ 0.00027 -0.00008 0.00019 -0.00007 0.00056 108 4XX -0.00001 0.00000 -0.00001 -0.00006 0.00003 109 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 110 4ZZ -0.00003 0.00003 -0.00003 -0.00007 0.00004 111 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 112 4XZ 0.00002 -0.00002 0.00002 0.00000 -0.00001 113 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00006 114 12 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 115 2S 0.00012 -0.00009 0.00012 -0.00041 0.00085 116 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 117 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 118 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 119 3S -0.00102 0.00054 -0.00079 0.00148 -0.00369 120 3PX -0.00002 -0.00013 -0.00019 0.00090 -0.00076 121 3PY -0.00046 0.00018 -0.00067 0.00037 -0.00137 122 3PZ -0.00003 -0.00023 -0.00037 0.00000 0.00002 123 4XX -0.00002 0.00002 0.00004 -0.00005 0.00013 124 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 125 4ZZ 0.00002 0.00000 0.00003 -0.00013 0.00020 126 4XY 0.00001 -0.00002 -0.00002 0.00007 -0.00010 127 4XZ -0.00002 0.00000 -0.00003 -0.00009 0.00012 128 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 129 13 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 130 2S -0.00003 -0.00005 -0.00005 -0.00012 0.00029 131 2PX -0.00003 0.00000 -0.00006 -0.00013 0.00015 132 2PY -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 133 2PZ 0.00002 -0.00002 0.00000 0.00020 -0.00027 134 3S 0.00039 0.00031 0.00051 -0.00023 -0.00029 135 3PX -0.00003 0.00012 0.00002 0.00054 -0.00141 136 3PY 0.00018 -0.00009 -0.00001 0.00019 -0.00084 137 3PZ -0.00045 0.00011 -0.00041 -0.00027 0.00056 138 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 139 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 140 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 141 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 142 4XZ 0.00003 -0.00001 0.00003 0.00001 -0.00003 143 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 144 14 C 1S 0.00001 -0.00001 -0.00002 -0.00010 -0.00014 145 2S 0.00002 -0.00005 -0.00005 -0.00012 -0.00029 146 2PX 0.00003 0.00000 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0.000286 0.000461 14 C -0.000448 -0.004119 -0.014420 0.000523 0.000461 0.000286 15 C 0.000261 0.109655 -0.006324 0.000714 -0.018626 0.001041 16 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 17 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 18 H -0.000038 0.001100 -0.008903 0.000009 -0.000034 -0.000380 19 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 20 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 21 H -0.000038 -0.008901 0.001099 0.000009 -0.000380 -0.000034 22 H -0.000292 -0.010509 0.000553 -0.001804 0.000522 -0.000050 23 H -0.000292 0.000553 -0.010507 -0.001803 -0.000050 0.000522 7 8 9 10 11 12 1 C 0.366221 0.255655 0.255654 -0.000126 -0.000126 0.000261 2 C 0.003982 -0.039175 0.230646 -0.016893 -0.022835 -0.006324 3 C 0.003982 0.230646 -0.039175 -0.022834 -0.016897 0.109658 4 H -0.072754 -0.050938 -0.050938 -0.000062 -0.000062 0.000714 5 H 0.000081 0.002500 -0.036732 -0.004214 0.002106 0.001041 6 H 0.000081 -0.036733 0.002500 0.002106 -0.004214 -0.018628 7 H 0.618319 -0.035475 -0.035475 0.000006 0.000006 -0.000074 8 O -0.035475 8.190568 -0.042485 0.000474 0.000580 -0.010797 9 O -0.035475 -0.042485 8.190565 0.000580 0.000474 -0.000389 10 C 0.000006 0.000474 0.000580 4.906225 0.509927 -0.043944 11 C 0.000006 0.000580 0.000474 0.509927 4.906237 0.553417 12 C -0.000074 -0.010797 -0.000389 -0.043944 0.553417 4.999271 13 C 0.000065 -0.004497 0.000320 -0.031230 -0.023519 0.374477 14 C 0.000065 0.000320 -0.004499 -0.023519 -0.031231 -0.033023 15 C -0.000074 -0.000388 -0.010796 0.553423 -0.043944 -0.022710 16 H 0.000000 0.000001 -0.000014 0.367130 -0.051751 0.006077 17 H 0.000000 -0.000014 0.000001 -0.051751 0.367131 -0.052127 18 H 0.000000 0.000524 -0.000011 0.007379 -0.042416 0.361913 19 H -0.000002 0.000029 -0.000028 0.001688 -0.005863 -0.039435 20 H -0.000002 -0.000028 0.000029 -0.005863 0.001688 0.002384 21 H 0.000000 -0.000011 0.000523 -0.042416 0.007379 0.000137 22 H 0.000259 0.000124 0.013081 0.003493 0.001074 0.001388 23 H 0.000259 0.013079 0.000124 0.001074 0.003493 -0.033815 13 14 15 16 17 18 1 C -0.000447 -0.000448 0.000261 0.000000 0.000000 -0.000038 2 C -0.014421 -0.004119 0.109655 0.000631 -0.000074 0.001100 3 C -0.004121 -0.014420 -0.006324 -0.000074 0.000631 -0.008903 4 H 0.000522 0.000523 0.000714 0.000000 0.000000 0.000009 5 H 0.000286 0.000461 -0.018626 0.000298 0.000020 -0.000034 6 H 0.000461 0.000286 0.001041 0.000020 0.000298 -0.000380 7 H 0.000065 0.000065 -0.000074 0.000000 0.000000 0.000000 8 O -0.004497 0.000320 -0.000388 0.000001 -0.000014 0.000524 9 O 0.000320 -0.004499 -0.010796 -0.000014 0.000001 -0.000011 10 C -0.031230 -0.023519 0.553423 0.367130 -0.051751 0.007379 11 C -0.023519 -0.031231 -0.043944 -0.051751 0.367131 -0.042416 12 C 0.374477 -0.033023 -0.022710 0.006077 -0.052127 0.361913 13 C 5.060582 0.333678 -0.033024 -0.000156 0.005698 -0.051200 14 C 0.333678 5.060587 0.374477 0.005698 -0.000156 0.005215 15 C -0.033024 0.374477 4.999263 -0.052127 0.006077 0.000137 16 H -0.000156 0.005698 -0.052127 0.624220 -0.007408 -0.000145 17 H 0.005698 -0.000156 0.006077 -0.007408 0.624219 -0.007995 18 H -0.051200 0.005215 0.000137 -0.000145 -0.007995 0.613633 19 H 0.375820 -0.034060 0.002384 -0.000001 -0.000050 -0.000656 20 H -0.034061 0.375820 -0.039434 -0.000050 -0.000001 -0.000112 21 H 0.005215 -0.051200 0.361913 -0.007995 -0.000145 -0.000004 22 H -0.027674 0.352746 -0.033816 -0.000199 0.000017 -0.000156 23 H 0.352747 -0.027675 0.001389 0.000017 -0.000199 -0.000666 19 20 21 22 23 1 C -0.000014 -0.000014 -0.000038 -0.000292 -0.000292 2 C 0.000341 0.002064 -0.008901 -0.010509 0.000553 3 C 0.002064 0.000341 0.001099 0.000553 -0.010507 4 H 0.000088 0.000088 0.000009 -0.001804 -0.001803 5 H 0.000003 -0.000059 -0.000380 0.000522 -0.000050 6 H -0.000059 0.000003 -0.000034 -0.000050 0.000522 7 H -0.000002 -0.000002 0.000000 0.000259 0.000259 8 O 0.000029 -0.000028 -0.000011 0.000124 0.013079 9 O -0.000028 0.000029 0.000523 0.013081 0.000124 10 C 0.001688 -0.005863 -0.042416 0.003493 0.001074 11 C -0.005863 0.001688 0.007379 0.001074 0.003493 12 C -0.039435 0.002384 0.000137 0.001388 -0.033815 13 C 0.375820 -0.034061 0.005215 -0.027674 0.352747 14 C -0.034060 0.375820 -0.051200 0.352746 -0.027675 15 C 0.002384 -0.039434 0.361913 -0.033816 0.001389 16 H -0.000001 -0.000050 -0.007995 -0.000199 0.000017 17 H -0.000050 -0.000001 -0.000145 0.000017 -0.000199 18 H -0.000656 -0.000112 -0.000004 -0.000156 -0.000666 19 H 0.602095 -0.012447 -0.000112 0.004405 -0.042569 20 H -0.012447 0.602096 -0.000657 -0.042569 0.004405 21 H -0.000112 -0.000657 0.613634 -0.000666 -0.000156 22 H 0.004405 -0.042569 -0.000666 0.605943 -0.012411 23 H -0.042569 0.004405 -0.000156 -0.012411 0.605943 Mulliken charges: 1 1 C 0.199153 2 C 0.074775 3 C 0.074774 4 H 0.140561 5 H 0.168163 6 H 0.168164 7 H 0.150529 8 O -0.473958 9 O -0.473957 10 C -0.110654 11 C -0.110654 12 C -0.149472 13 C -0.285523 14 C -0.285526 15 C -0.149469 16 H 0.115827 17 H 0.115827 18 H 0.122805 19 H 0.146378 20 H 0.146377 21 H 0.122804 22 H 0.146541 23 H 0.146538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490242 2 C 0.242938 3 C 0.242938 8 O -0.473958 9 O -0.473957 10 C 0.005172 11 C 0.005173 12 C -0.026668 13 C 0.007393 14 C 0.007392 15 C -0.026666 Electronic spatial extent (au): = 1462.8812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5920 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3332 YYY= -0.0003 ZZZ= -4.5892 XYY= -4.5858 XXY= 0.0004 XXZ= 2.3228 XZZ= 4.2930 YZZ= 0.0001 YYZ= -4.6297 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3560 YYYY= -454.0213 ZZZZ= -400.8063 XXXY= 0.0004 XXXZ= 25.2434 YYYX= -0.0004 YYYZ= 0.0004 ZZZX= -1.4209 ZZZY= -0.0006 XXYY= -270.3077 XXZZ= -230.4603 YYZZ= -137.0169 XXYZ= 0.0005 YYXZ= 2.4751 ZZXY= -0.0001 N-N= 6.505329714661D+02 E-N=-2.466034495251D+03 KE= 4.958567194891D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296510 13 O -1.013195 2.785728 14 O -0.829083 1.400528 15 O -0.765909 1.721689 16 O -0.733695 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895231 19 O -0.614530 1.756561 20 O -0.603988 1.457185 21 O -0.584675 1.408521 22 O -0.532373 1.336094 23 O -0.511536 1.178831 24 O -0.494177 0.996019 25 O -0.470195 1.352495 26 O -0.446713 1.573908 27 O -0.443552 1.142784 28 O -0.441050 1.573979 29 O -0.405579 1.357444 30 O -0.397902 1.212977 31 O -0.389633 1.719181 32 O -0.384146 1.292277 33 O -0.373286 1.574937 34 O -0.355257 2.366879 35 O -0.348816 1.413643 36 O -0.328580 1.796857 37 O -0.319424 1.470114 38 O -0.317078 1.391308 39 O -0.286258 1.368467 40 O -0.198004 1.279522 41 O -0.185597 1.798743 42 V -0.006986 1.479530 43 V 0.010187 1.673707 44 V 0.083784 0.940034 45 V 0.112324 0.984459 46 V 0.119132 1.770417 47 V 0.122472 1.842676 48 V 0.123160 1.000004 49 V 0.135170 1.073444 50 V 0.144245 1.535428 51 V 0.145258 1.041206 52 V 0.163940 1.653323 53 V 0.171443 1.388440 54 V 0.177647 1.367762 55 V 0.192699 1.270980 56 V 0.197768 2.353265 57 V 0.203002 1.219672 58 V 0.228871 1.314600 59 V 0.236119 1.143557 60 V 0.242718 1.412521 61 V 0.249117 1.439817 62 V 0.304390 1.683470 63 V 0.313626 1.479594 64 V 0.326618 1.752238 65 V 0.370135 2.525692 66 V 0.432160 1.929594 67 V 0.473980 1.814285 68 V 0.477973 1.842652 69 V 0.491399 1.616004 70 V 0.508302 2.036340 71 V 0.523168 2.095558 72 V 0.546530 2.522647 73 V 0.547873 1.755773 74 V 0.548669 2.108145 75 V 0.568904 2.371514 76 V 0.579347 2.171887 77 V 0.607436 2.323836 78 V 0.613355 1.950980 79 V 0.618228 1.942448 80 V 0.636306 2.358897 81 V 0.663090 2.521669 82 V 0.678634 2.532033 83 V 0.712831 2.399503 84 V 0.722928 2.418495 85 V 0.740943 2.512540 86 V 0.751901 2.579595 87 V 0.775360 2.174429 88 V 0.795752 2.393721 89 V 0.798774 2.614826 90 V 0.810697 2.533165 91 V 0.828476 2.500808 92 V 0.842090 2.285708 93 V 0.854433 2.766062 94 V 0.864506 2.706418 95 V 0.880608 2.597120 96 V 0.884453 2.489101 97 V 0.885198 2.710984 98 V 0.887090 2.868338 99 V 0.898055 2.577258 100 V 0.913840 2.700580 101 V 0.937169 2.656016 102 V 0.940299 2.589386 103 V 0.951232 2.714957 104 V 1.007937 2.256274 105 V 1.014394 2.336122 106 V 1.022959 2.836234 107 V 1.027239 2.465119 108 V 1.092085 3.076110 109 V 1.099201 2.654254 110 V 1.114146 2.823433 111 V 1.149210 2.615999 112 V 1.151855 2.999961 113 V 1.189447 2.470872 114 V 1.204050 2.548119 115 V 1.251270 2.394751 116 V 1.264398 2.522641 117 V 1.367270 2.620172 118 V 1.370443 2.851782 119 V 1.398335 2.557569 120 V 1.427076 2.655324 121 V 1.432161 2.569735 122 V 1.438592 2.643705 123 V 1.475739 2.604530 124 V 1.492044 2.727387 125 V 1.526425 2.731797 126 V 1.585285 2.729115 127 V 1.639983 2.848153 128 V 1.661086 2.867820 129 V 1.720438 2.847504 130 V 1.723417 2.956266 131 V 1.758455 2.890047 132 V 1.770893 3.084047 133 V 1.794192 3.089685 134 V 1.860012 3.080349 135 V 1.877776 3.223075 136 V 1.885339 3.369061 137 V 1.908419 3.243899 138 V 1.935612 3.247700 139 V 1.958246 3.419527 140 V 1.976516 3.549592 141 V 1.978374 3.699440 142 V 1.981020 3.551537 143 V 2.000540 3.502512 144 V 2.019370 3.666325 145 V 2.041583 3.521356 146 V 2.088895 3.490918 147 V 2.120236 3.689743 148 V 2.140820 3.517856 149 V 2.160224 3.640687 150 V 2.230107 3.505948 151 V 2.254876 3.549624 152 V 2.262029 3.557643 153 V 2.279882 3.600171 154 V 2.291940 3.680072 155 V 2.309599 3.817627 156 V 2.318543 3.601893 157 V 2.371180 3.779162 158 V 2.401510 3.844974 159 V 2.434365 3.875125 160 V 2.448092 3.771402 161 V 2.451439 3.854174 162 V 2.484077 3.927508 163 V 2.522267 3.909297 164 V 2.545385 4.007297 165 V 2.598901 4.362548 166 V 2.627404 4.427863 167 V 2.645180 4.262194 168 V 2.675689 4.223216 169 V 2.692960 4.304455 170 V 2.694418 4.369071 171 V 2.736157 4.291620 172 V 2.765933 4.303064 173 V 2.803889 4.577628 174 V 2.866863 4.485893 175 V 2.879939 4.651901 176 V 2.944566 4.768117 177 V 3.105771 4.916567 178 V 3.131192 4.838742 179 V 4.006238 10.862517 180 V 4.105768 10.794565 181 V 4.127666 10.147708 182 V 4.252017 10.394685 183 V 4.268091 10.250138 184 V 4.362063 10.479354 185 V 4.370178 10.258839 186 V 4.448573 10.340547 187 V 4.489349 10.367747 188 V 4.649656 10.705343 189 V 4.874517 11.552595 Total kinetic energy from orbitals= 4.958567194891D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RB3LYP|6-31G(d)|C9H12O2|WCC14|06-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,2.4315293816,-0.000631624,0.3348550328|C,0.7399218674,0.6949811468, -0.9978895573|C,0.7396709901,-0.694237674,-0.9986147509|H,2.2641494696 ,-0.0011732727,1.4206972453|H,0.4601152088,1.345457186,-1.8097403319|H ,0.4596322983,-1.3437608948,-1.8111480073|H,3.5082571724,-0.0007122435 ,0.1197664864|O,1.8229140427,-1.148140221,-0.2498030778|O,1.8233236899 ,1.1477094832,-0.2485936644|C,-2.1183300974,0.7045696233,-0.6566586039 |C,-2.1185591474,-0.7031848407,-0.6574024938|C,-1.1763533715,-1.364396 1062,0.1157200104|C,-0.7294853905,-0.7797249642,1.4401285384|C,-0.7291 962319,0.7784519962,1.4409361768|C,-1.1759050442,1.3646606953,0.117153 6342|H,-2.683840194,1.245574057,-1.4129041086|H,-2.684237784,-1.243206 055,-1.4142244496|H,-1.0742694106,-2.4445349768,0.0210983722|H,-1.4189 495374,-1.1428217761,2.2149521395|H,-1.4184858409,1.1410015939,2.21617 1314|H,-1.0734679434,2.4448649128,0.0236658922|H,0.2538308297,1.182580 8096,1.7065656373|H,0.2533780428,-1.1844908551,1.7053945662||Version=E M64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=9.326e-009|RMSF=1.133e-0 06|Dipole=0.111184,0.0000323,-0.1023701|Quadrupole=-1.0468542,-1.32725 55,2.3741098,-0.0011594,2.0474861,-0.0023007|PG=C01 [X(C9H12O2)]||@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 21 minutes 40.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 21:17:28 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Exo TS B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4315293816,-0.000631624,0.3348550328 C,0,0.7399218674,0.6949811468,-0.9978895573 C,0,0.7396709901,-0.694237674,-0.9986147509 H,0,2.2641494696,-0.0011732727,1.4206972453 H,0,0.4601152088,1.345457186,-1.8097403319 H,0,0.4596322983,-1.3437608948,-1.8111480073 H,0,3.5082571724,-0.0007122435,0.1197664864 O,0,1.8229140427,-1.148140221,-0.2498030778 O,0,1.8233236899,1.1477094832,-0.2485936644 C,0,-2.1183300974,0.7045696233,-0.6566586039 C,0,-2.1185591474,-0.7031848407,-0.6574024938 C,0,-1.1763533715,-1.3643961062,0.1157200104 C,0,-0.7294853905,-0.7797249642,1.4401285384 C,0,-0.7291962319,0.7784519962,1.4409361768 C,0,-1.1759050442,1.3646606953,0.1171536342 H,0,-2.683840194,1.245574057,-1.4129041086 H,0,-2.684237784,-1.243206055,-1.4142244496 H,0,-1.0742694106,-2.4445349768,0.0210983722 H,0,-1.4189495374,-1.1428217761,2.2149521395 H,0,-1.4184858409,1.1410015939,2.216171314 H,0,-1.0734679434,2.4448649128,0.0236658922 H,0,0.2538308297,1.1825808096,1.7065656373 H,0,0.2533780428,-1.1844908551,1.7053945662 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3156 calculate D2E/DX2 analytically ! ! R12 R(4,22) 2.3504 calculate D2E/DX2 analytically ! ! R13 R(4,23) 2.3504 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4078 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3866 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5151 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0891 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5151 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0598 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8871 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.887 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7872 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7873 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3909 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1122 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9927 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 106.8161 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2783 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 88.4742 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 106.8867 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.112 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9927 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 106.8166 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.278 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 88.4745 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 106.8866 calculate D2E/DX2 analytically ! ! A19 A(1,4,22) 104.493 calculate D2E/DX2 analytically ! ! A20 A(1,4,23) 104.4948 calculate D2E/DX2 analytically ! ! A21 A(22,4,23) 60.4695 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8831 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.8831 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 118.4541 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 119.7792 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 120.2859 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 118.4539 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 119.7792 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 120.286 calculate D2E/DX2 analytically ! ! A30 A(3,12,11) 98.9706 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 93.7229 calculate D2E/DX2 analytically ! ! A32 A(3,12,18) 99.6521 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.2505 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.2221 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 115.5327 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.7306 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 107.6853 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 109.4925 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 109.2793 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 111.6646 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.6691 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.7306 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 109.2793 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 111.6648 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 107.6857 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 109.4919 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.6692 calculate D2E/DX2 analytically ! ! A48 A(2,15,10) 98.9702 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 93.7209 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 99.6535 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.251 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 119.2221 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 115.5326 calculate D2E/DX2 analytically ! ! A54 A(4,22,14) 123.5174 calculate D2E/DX2 analytically ! ! A55 A(4,23,13) 123.5157 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,22) 148.661 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,23) -148.6615 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,22) -90.3191 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,23) -27.6416 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,22) 27.641 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,23) 90.3184 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 110.4374 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -128.379 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -9.0589 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -110.4377 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 128.3785 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 9.0585 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0003 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 143.678 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) -101.1744 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -143.6783 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0005 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) 115.147 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,6) 101.1743 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,8) -115.1479 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,12) -0.0004 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -5.6574 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -154.4477 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,1) 109.4444 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,10) -56.522 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,14) 64.9022 calculate D2E/DX2 analytically ! ! D27 D(3,2,15,21) -178.4053 calculate D2E/DX2 analytically ! ! D28 D(5,2,15,10) 71.9773 calculate D2E/DX2 analytically ! ! D29 D(5,2,15,14) -166.5985 calculate D2E/DX2 analytically ! ! D30 D(5,2,15,21) -49.906 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,10) -173.0767 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,14) -51.6525 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,21) 65.04 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 5.6582 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 154.4478 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) -109.4441 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,11) 56.5231 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,13) -64.9011 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,18) 178.4061 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,11) -71.9762 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,13) 166.5996 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,18) 49.9068 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,11) 173.078 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,13) 51.6539 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,18) -65.039 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,14) 72.6327 calculate D2E/DX2 analytically ! ! D47 D(23,4,22,14) -26.0342 calculate D2E/DX2 analytically ! ! D48 D(1,4,23,13) -72.6277 calculate D2E/DX2 analytically ! ! D49 D(22,4,23,13) 26.0361 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) 0.0004 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) -166.1615 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) 166.1624 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) 0.0005 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,2) 65.2483 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) -34.43 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) 171.677 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,2) -100.8414 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) 159.4803 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) 5.5873 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,3) -65.2501 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) 34.4307 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) -171.6774 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,3) 100.8394 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) -159.4798 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) -5.5879 calculate D2E/DX2 analytically ! ! D66 D(3,12,13,14) 70.0256 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,19) -169.3561 calculate D2E/DX2 analytically ! ! D68 D(3,12,13,23) -54.9262 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) -32.615 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 88.0032 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -157.5668 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) 172.5754 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -66.8064 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 47.6235 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.0025 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 119.7042 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -123.7555 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -119.6988 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0029 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.5433 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 123.7612 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.5371 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) 0.0032 calculate D2E/DX2 analytically ! ! D84 D(12,13,23,4) 101.4831 calculate D2E/DX2 analytically ! ! D85 D(14,13,23,4) -24.0839 calculate D2E/DX2 analytically ! ! D86 D(19,13,23,4) -142.796 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,2) -70.0279 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) 32.6112 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) -172.5782 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,2) 169.3536 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -88.0073 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 66.8034 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,2) 54.9237 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 157.5627 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -47.6266 calculate D2E/DX2 analytically ! ! D96 D(13,14,22,4) 24.0795 calculate D2E/DX2 analytically ! ! D97 D(15,14,22,4) -101.4872 calculate D2E/DX2 analytically ! ! D98 D(20,14,22,4) 142.7917 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431529 -0.000632 0.334855 2 6 0 0.739922 0.694981 -0.997890 3 6 0 0.739671 -0.694238 -0.998615 4 1 0 2.264149 -0.001173 1.420697 5 1 0 0.460115 1.345457 -1.809740 6 1 0 0.459632 -1.343761 -1.811148 7 1 0 3.508257 -0.000712 0.119766 8 8 0 1.822914 -1.148140 -0.249803 9 8 0 1.823324 1.147709 -0.248594 10 6 0 -2.118330 0.704570 -0.656659 11 6 0 -2.118559 -0.703185 -0.657402 12 6 0 -1.176353 -1.364396 0.115720 13 6 0 -0.729485 -0.779725 1.440129 14 6 0 -0.729196 0.778452 1.440936 15 6 0 -1.175905 1.364661 0.117154 16 1 0 -2.683840 1.245574 -1.412904 17 1 0 -2.684238 -1.243206 -1.414224 18 1 0 -1.074269 -2.444535 0.021098 19 1 0 -1.418950 -1.142822 2.214952 20 1 0 -1.418486 1.141002 2.216171 21 1 0 -1.073468 2.444865 0.023666 22 1 0 0.253831 1.182581 1.706566 23 1 0 0.253378 -1.184491 1.705395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263100 0.000000 3 C 2.263099 1.389219 0.000000 4 H 1.098667 2.942357 2.942353 0.000000 5 H 3.209006 1.077271 2.212788 3.937471 0.000000 6 H 3.209003 2.212786 1.077271 3.937467 2.689218 7 H 1.098001 3.065424 3.065424 1.800063 3.850498 8 O 1.424435 2.264862 1.392897 2.073835 3.241705 9 O 1.424435 1.392899 2.264863 2.073835 2.081975 10 C 4.709738 2.878565 3.200276 4.900980 2.896328 11 C 4.709720 3.200268 2.878539 4.900965 3.489180 12 C 3.863249 3.025437 2.315600 3.924080 3.705230 13 C 3.438114 3.205908 2.848367 3.093278 4.061182 14 C 3.438106 2.848359 3.205900 3.093274 3.507542 15 C 3.863289 2.315639 3.025464 3.924118 2.527816 16 H 5.547495 3.492497 3.956632 5.836632 3.170475 17 H 5.547463 3.956611 3.492456 5.836605 4.092012 18 H 4.285059 3.766456 2.719142 4.367372 4.479994 19 H 4.434586 4.284927 3.897163 3.936930 5.091224 20 H 4.434557 3.897159 4.284926 3.936895 4.447348 21 H 4.285125 2.719200 3.766496 4.367435 2.630960 22 H 2.832658 2.790720 3.328136 2.350399 3.526115 23 H 2.832710 3.328195 2.790788 2.350424 4.335845 6 7 8 9 10 6 H 0.000000 7 H 3.850497 0.000000 8 O 2.081971 2.072089 0.000000 9 O 3.241706 2.072091 2.295850 0.000000 10 C 3.489182 5.723525 4.373954 3.987421 0.000000 11 C 2.896297 5.723506 3.987397 4.373943 1.407755 12 C 2.527785 4.879060 3.029188 3.929562 2.400939 13 C 3.507554 4.506515 3.083236 3.617129 2.920366 14 C 4.061176 4.506506 3.617129 3.083216 2.516954 15 C 3.705250 4.879101 3.929598 3.029226 1.386604 16 H 4.092026 6.499568 5.233881 4.656149 1.088299 17 H 3.170422 6.499532 4.656107 5.233859 2.165176 18 H 2.630910 5.194377 3.185545 4.623094 3.386189 19 H 4.447351 5.474631 4.072435 4.672037 3.485418 20 H 5.091235 5.474598 4.672031 4.072400 2.988880 21 H 4.480025 5.194448 4.623148 3.185614 2.140842 22 H 4.335789 3.809121 3.423691 2.507423 3.382377 23 H 3.526185 3.809171 2.507501 3.423734 3.843546 11 12 13 14 15 11 C 0.000000 12 C 1.386604 0.000000 13 C 2.516947 1.515120 0.000000 14 C 2.920377 2.558895 1.558177 0.000000 15 C 2.400941 2.729057 2.558895 1.515120 0.000000 16 H 2.165176 3.379520 4.007634 3.490450 2.151541 17 H 1.088299 2.151542 3.490444 4.007647 3.379520 18 H 2.140842 1.089070 2.214524 3.538737 3.811762 19 H 2.988838 2.124788 1.098887 2.183152 3.278307 20 H 3.485477 3.278344 2.183152 1.098887 2.124793 21 H 3.386191 3.811762 3.538739 2.214523 1.089070 22 H 3.843526 3.326155 2.211005 1.095546 2.145583 23 H 3.382388 2.145592 1.095546 2.211003 3.326189 16 17 18 19 20 16 H 0.000000 17 H 2.488780 0.000000 18 H 4.273638 2.468874 0.000000 19 H 4.523906 3.844731 2.574152 0.000000 20 H 3.844769 4.523975 4.218163 2.283824 0.000000 21 H 2.468872 4.273637 4.889401 4.218126 2.574136 22 H 4.285437 4.925040 4.214335 2.909321 1.748734 23 H 4.925064 4.285447 2.487411 1.748732 2.909285 21 22 23 21 H 0.000000 22 H 2.487415 0.000000 23 H 4.214375 2.367072 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 2.404157 0.000016 0.418622 2 6 0 0.758508 0.694588 -0.970992 3 6 0 0.758509 -0.694631 -0.970955 4 1 0 2.200125 0.000039 1.498178 5 1 0 0.506230 1.344568 -1.792208 6 1 0 0.506235 -1.344651 -1.792140 7 1 0 3.487547 0.000013 0.240096 8 8 0 1.815864 -1.147925 -0.185661 9 8 0 1.815857 1.147925 -0.185712 10 6 0 -2.109657 0.703842 -0.726693 11 6 0 -2.109630 -0.703912 -0.726663 12 6 0 -1.194020 -1.364527 0.078270 13 6 0 -0.792325 -0.779048 1.416718 14 6 0 -0.792318 0.779129 1.416671 15 6 0 -1.194067 1.364530 0.078204 16 1 0 -2.649338 1.244329 -1.501943 17 1 0 -2.649283 -1.244452 -1.501896 18 1 0 -1.088615 -2.444699 -0.012244 19 1 0 -1.507557 -1.141845 2.167966 20 1 0 -1.507509 1.141978 2.167934 21 1 0 -1.088702 2.444701 -0.012362 22 1 0 0.181090 1.183583 1.715192 23 1 0 0.181065 -1.183489 1.715319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100706 1.0127386 0.9486768 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.543197876708 0.000029346073 0.791081805170 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 4.543197876708 0.000029346073 0.791081805170 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 4.543197876708 0.000029346073 0.791081805170 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.543197876708 0.000029346073 0.791081805170 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.433372039868 1.312581420992 -1.834909813241 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.433372039868 1.312581420992 -1.834909813241 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.433372039868 1.312581420992 -1.834909813241 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.433372039868 1.312581420992 -1.834909813241 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.433374599685 -1.312662088520 -1.834839499792 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.433374599685 -1.312662088520 -1.834839499792 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.433374599685 -1.312662088520 -1.834839499792 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.433374599685 -1.312662088520 -1.834839499792 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.157634000185 0.000074068647 2.831146623315 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.157634000185 0.000074068647 2.831146623315 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.956636059646 2.540864423639 -3.386782604882 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.956636059646 2.540864423639 -3.386782604882 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.956646421626 -2.541022037341 -3.386653613395 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.956646421626 -2.541022037341 -3.386653613395 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.590508575201 0.000025227849 0.453716281926 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.590508575201 0.000025227849 0.453716281926 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.431486311452 -2.169263419609 -0.350848960316 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 O8 Shell 22 SP 3 bf 55 - 58 3.431486311452 -2.169263419609 -0.350848960316 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 O8 Shell 23 SP 1 bf 59 - 62 3.431486311452 -2.169263419609 -0.350848960316 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.431486311452 -2.169263419609 -0.350848960316 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.431472018424 2.169264433503 -0.350944808262 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 O9 Shell 26 SP 3 bf 70 - 73 3.431472018424 2.169264433503 -0.350944808262 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 O9 Shell 27 SP 1 bf 74 - 77 3.431472018424 2.169264433503 -0.350944808262 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.431472018424 2.169264433503 -0.350944808262 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.986673087007 1.330069289212 -1.373250011787 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.986673087007 1.330069289212 -1.373250011787 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.986673087007 1.330069289212 -1.373250011787 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.986673087007 1.330069289212 -1.373250011787 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.986622370174 -1.330201515587 -1.373194186498 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.986622370174 -1.330201515587 -1.373194186498 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.986622370174 -1.330201515587 -1.373194186498 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.986622370174 -1.330201515587 -1.373194186498 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.256370399565 -2.578582906284 0.147908361775 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -2.256370399565 -2.578582906284 0.147908361775 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -2.256370399565 -2.578582906284 0.147908361775 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.256370399565 -2.578582906284 0.147908361775 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.497277114607 -1.472187270860 2.677209511879 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 42 SP 3 bf 130 - 133 -1.497277114607 -1.472187270860 2.677209511879 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 43 SP 1 bf 134 - 137 -1.497277114607 -1.472187270860 2.677209511879 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.497277114607 -1.472187270860 2.677209511879 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.497264944096 1.472340895737 2.677120276655 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 C14 Shell 46 SP 3 bf 145 - 148 -1.497264944096 1.472340895737 2.677120276655 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 C14 Shell 47 SP 1 bf 149 - 152 -1.497264944096 1.472340895737 2.677120276655 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.497264944096 1.472340895737 2.677120276655 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.256460067450 2.578587828496 0.147784412307 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.256460067450 2.578587828496 0.147784412307 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.256460067450 2.578587828496 0.147784412307 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.256460067450 2.578587828496 0.147784412307 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -5.006523293537 2.351440119050 -2.838261131794 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -5.006523293537 2.351440119050 -2.838261131794 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -5.006419417419 -2.351673417322 -2.838171811872 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -5.006419417419 -2.351673417322 -2.838171811872 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -2.057184493646 -4.619812137005 -0.023137540001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -2.057184493646 -4.619812137005 -0.023137540001 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -2.848869211806 -2.157774946817 4.096862231125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -2.848869211806 -2.157774946817 4.096862231125 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -2.848778326964 2.158026460996 4.096800879383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -2.848778326964 2.158026460996 4.096800879383 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -2.057348404413 4.619816002224 -0.023361556734 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -2.057348404413 4.619816002224 -0.023361556734 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.342209920678 2.236647967571 3.241243551765 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 0.342209920678 2.236647967571 3.241243551765 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.342162331272 -2.236469838195 3.241483700980 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 0.342162331272 -2.236469838195 3.241483700980 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 650.5329714661 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: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Exo TS B3LYP.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=164757868. 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) = -500.488668996 A.U. after 2 cycles NFock= 2 Conv=0.72D-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= 1.04D-06 1.29D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.31D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.07D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 401 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 -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -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 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 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 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 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-0.00001 0.00000 0.00002 180 19 H 1S 0.00003 0.00000 0.00003 0.00000 0.00000 181 2S 0.00017 -0.00003 0.00015 0.00000 0.00006 182 20 H 1S 0.00087 0.00338 0.00098 0.00000 -0.00019 183 2S 0.00021 0.00078 0.00021 0.00018 -0.00332 184 21 H 1S 0.00000 0.00000 0.00004 -0.00196 0.03098 185 2S 0.00001 -0.00001 0.00010 -0.00121 0.01237 186 22 H 1S 0.00195 0.00104 0.00021 0.00000 -0.00015 187 2S 0.00042 0.00029 0.00003 0.00020 -0.00288 188 23 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 189 2S 0.00028 -0.00001 0.00002 0.00000 0.00009 161 162 163 164 165 161 2PX 0.35439 162 2PY 0.00000 0.41151 163 2PZ 0.00000 0.00000 0.38399 164 3S 0.00000 0.00000 0.00000 0.30061 165 3PX 0.11188 0.00000 0.00000 0.00000 0.12487 166 3PY 0.00000 0.07408 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.09697 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 -0.00711 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00243 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00427 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00035 0.00000 -0.00037 -0.00410 -0.00228 175 2S -0.00577 0.00001 -0.00550 -0.01509 -0.01064 176 17 H 1S 0.00000 0.00000 0.00000 0.00011 0.00012 177 2S 0.00023 0.00019 0.00011 0.00169 0.00167 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00006 0.00000 0.00020 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 2S 0.00001 0.00010 0.00023 0.00004 0.00006 182 20 H 1S 0.00001 -0.00001 -0.00045 -0.00122 -0.00012 183 2S -0.00013 -0.00012 -0.00666 -0.00380 -0.00091 184 21 H 1S 0.00105 0.09692 0.00070 0.04240 0.00025 185 2S 0.00024 0.06457 0.00049 0.02340 -0.00063 186 22 H 1S -0.00026 0.00000 -0.00029 -0.00231 -0.00206 187 2S -0.00585 -0.00011 -0.00246 -0.01153 -0.01242 188 23 H 1S 0.00000 0.00000 0.00000 0.00004 0.00005 189 2S 0.00011 0.00015 0.00006 0.00041 0.00088 166 167 168 169 170 166 3PY 0.05321 167 3PZ 0.00000 0.09658 168 4XX 0.00000 0.00000 0.00149 169 4YY 0.00000 0.00000 -0.00017 0.00186 170 4ZZ 0.00000 0.00000 0.00002 -0.00024 0.00145 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00011 -0.00102 0.00002 -0.00001 0.00006 175 2S -0.00027 -0.00393 0.00015 -0.00035 0.00070 176 17 H 1S 0.00006 0.00007 0.00000 0.00000 0.00000 177 2S 0.00108 0.00063 0.00000 -0.00002 0.00000 178 18 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 179 2S -0.00016 0.00001 0.00000 0.00000 0.00000 180 19 H 1S -0.00011 0.00024 0.00000 0.00000 0.00000 181 2S -0.00014 0.00192 0.00001 -0.00002 0.00000 182 20 H 1S 0.00015 -0.00578 0.00000 0.00000 0.00014 183 2S 0.00030 -0.01806 -0.00007 -0.00012 0.00070 184 21 H 1S 0.04296 0.00017 -0.00103 0.00754 -0.00119 185 2S 0.04178 -0.00010 -0.00176 0.00684 -0.00308 186 22 H 1S 0.00009 0.00032 0.00003 0.00000 0.00001 187 2S -0.00013 0.00542 0.00057 -0.00014 -0.00023 188 23 H 1S -0.00005 0.00002 0.00000 0.00000 0.00000 189 2S -0.00025 -0.00009 0.00000 -0.00001 0.00001 171 172 173 174 175 171 4XY 0.00042 172 4XZ 0.00000 0.00069 173 4YZ 0.00000 0.00000 0.00065 174 16 H 1S 0.00000 0.00005 0.00000 0.21693 175 2S -0.00002 0.00009 -0.00002 0.11783 0.17164 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00093 177 2S 0.00000 0.00000 0.00000 -0.00093 -0.00553 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 182 20 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 183 2S 0.00000 0.00008 -0.00003 0.00000 -0.00005 184 21 H 1S 0.00009 0.00001 0.00008 -0.00001 -0.00104 185 2S 0.00002 0.00000 0.00001 -0.00105 -0.00589 186 22 H 1S 0.00000 0.00008 0.00000 0.00000 0.00000 187 2S -0.00001 0.00030 -0.00002 0.00000 -0.00019 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00002 176 177 178 179 180 176 17 H 1S 0.21693 177 2S 0.11783 0.17164 178 18 H 1S -0.00001 -0.00104 0.21714 179 2S -0.00105 -0.00589 0.11577 0.16496 180 19 H 1S 0.00000 0.00000 0.00000 -0.00015 0.21529 181 2S 0.00000 -0.00005 -0.00017 -0.00034 0.11394 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 183 2S 0.00000 0.00000 0.00000 -0.00011 -0.00202 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00000 -0.00015 0.00041 188 23 H 1S 0.00000 0.00000 -0.00001 -0.00027 -0.00052 189 2S 0.00000 -0.00019 -0.00039 -0.00001 -0.00841 181 182 183 184 185 181 2S 0.15893 182 20 H 1S -0.00202 0.21529 183 2S -0.00835 0.11394 0.15893 184 21 H 1S 0.00000 0.00000 -0.00017 0.21714 185 2S -0.00011 -0.00015 -0.00034 0.11577 0.16496 186 22 H 1S 0.00038 -0.00052 -0.00817 -0.00001 -0.00027 187 2S 0.00361 -0.00841 -0.02546 -0.00039 -0.00001 188 23 H 1S -0.00817 0.00000 0.00038 0.00000 0.00000 189 2S -0.02546 0.00041 0.00361 0.00000 -0.00015 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11187 0.16628 188 23 H 1S -0.00003 -0.00165 0.21593 189 2S -0.00165 -0.00908 0.11187 0.16628 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.70992 3 2PX 0.73000 4 2PY 0.53059 5 2PZ 0.72494 6 3S 0.45533 7 3PX 0.24763 8 3PY 0.09849 9 3PZ 0.23702 10 4XX 0.01406 11 4YY 0.00335 12 4ZZ 0.01373 13 4XY 0.01769 14 4XZ 0.00681 15 4YZ 0.01936 16 2 C 1S 1.99219 17 2S 0.70394 18 2PX 0.59317 19 2PY 0.75709 20 2PZ 0.65430 21 3S 0.49498 22 3PX 0.25387 23 3PY 0.17399 24 3PZ 0.26762 25 4XX -0.00743 26 4YY 0.00527 27 4ZZ -0.00003 28 4XY 0.01112 29 4XZ 0.01091 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70394 33 2PX 0.59317 34 2PY 0.75709 35 2PZ 0.65429 36 3S 0.49498 37 3PX 0.25386 38 3PY 0.17399 39 3PZ 0.26762 40 4XX -0.00743 41 4YY 0.00527 42 4ZZ -0.00003 43 4XY 0.01112 44 4XZ 0.01091 45 4YZ 0.01425 46 4 H 1S 0.54161 47 2S 0.31783 48 5 H 1S 0.52970 49 2S 0.30213 50 6 H 1S 0.52970 51 2S 0.30213 52 7 H 1S 0.54013 53 2S 0.30934 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93696 57 2PY 0.96356 58 2PZ 1.01237 59 3S 1.00625 60 3PX 0.52121 61 3PY 0.55960 62 3PZ 0.56880 63 4XX 0.00128 64 4YY -0.00122 65 4ZZ -0.00484 66 4XY 0.00765 67 4XZ 0.00371 68 4YZ 0.00696 69 9 O 1S 1.99234 70 2S 0.89932 71 2PX 0.93697 72 2PY 0.96357 73 2PZ 1.01236 74 3S 1.00625 75 3PX 0.52121 76 3PY 0.55960 77 3PZ 0.56879 78 4XX 0.00128 79 4YY -0.00122 80 4ZZ -0.00484 81 4XY 0.00766 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99191 85 2S 0.70501 86 2PX 0.64895 87 2PY 0.74795 88 2PZ 0.68315 89 3S 0.50002 90 3PX 0.32197 91 3PY 0.20203 92 3PZ 0.30110 93 4XX -0.01176 94 4YY 0.00155 95 4ZZ -0.00528 96 4XY 0.00869 97 4XZ 0.00540 98 4YZ 0.00997 99 11 C 1S 1.99191 100 2S 0.70501 101 2PX 0.64895 102 2PY 0.74795 103 2PZ 0.68315 104 3S 0.50002 105 3PX 0.32197 106 3PY 0.20203 107 3PZ 0.30109 108 4XX -0.01176 109 4YY 0.00155 110 4ZZ -0.00528 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99262 115 2S 0.70383 116 2PX 0.61236 117 2PY 0.72535 118 2PZ 0.68244 119 3S 0.59619 120 3PX 0.32767 121 3PY 0.24311 122 3PZ 0.25795 123 4XX -0.01515 124 4YY 0.01157 125 4ZZ -0.00535 126 4XY 0.00395 127 4XZ 0.00662 128 4YZ 0.00631 129 13 C 1S 1.99220 130 2S 0.68132 131 2PX 0.72499 132 2PY 0.68460 133 2PZ 0.69614 134 3S 0.58934 135 3PX 0.33283 136 3PY 0.27009 137 3PZ 0.28727 138 4XX 0.00505 139 4YY -0.00217 140 4ZZ -0.00062 141 4XY 0.00716 142 4XZ 0.00969 143 4YZ 0.00762 144 14 C 1S 1.99220 145 2S 0.68132 146 2PX 0.72499 147 2PY 0.68460 148 2PZ 0.69614 149 3S 0.58935 150 3PX 0.33284 151 3PY 0.27010 152 3PZ 0.28727 153 4XX 0.00505 154 4YY -0.00217 155 4ZZ -0.00062 156 4XY 0.00716 157 4XZ 0.00968 158 4YZ 0.00762 159 15 C 1S 1.99262 160 2S 0.70383 161 2PX 0.61236 162 2PY 0.72535 163 2PZ 0.68244 164 3S 0.59619 165 3PX 0.32768 166 3PY 0.24311 167 3PZ 0.25795 168 4XX -0.01515 169 4YY 0.01157 170 4ZZ -0.00535 171 4XY 0.00395 172 4XZ 0.00662 173 4YZ 0.00631 174 16 H 1S 0.53307 175 2S 0.35110 176 17 H 1S 0.53307 177 2S 0.35110 178 18 H 1S 0.53359 179 2S 0.34361 180 19 H 1S 0.52953 181 2S 0.32409 182 20 H 1S 0.52953 183 2S 0.32409 184 21 H 1S 0.53359 185 2S 0.34361 186 22 H 1S 0.53199 187 2S 0.32147 188 23 H 1S 0.53199 189 2S 0.32147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669059 -0.058175 -0.058175 0.360625 0.005649 0.005649 2 C -0.058175 4.923718 0.490225 0.004887 0.381029 -0.042178 3 C -0.058175 0.490225 4.923716 0.004887 -0.042179 0.381030 4 H 0.360625 0.004887 0.004887 0.665519 -0.000394 -0.000394 5 H 0.005649 0.381029 -0.042179 -0.000394 0.540698 -0.000191 6 H 0.005649 -0.042178 0.381030 -0.000394 -0.000191 0.540700 7 H 0.366221 0.003982 0.003982 -0.072754 0.000081 0.000081 8 O 0.255655 -0.039175 0.230646 -0.050938 0.002500 -0.036733 9 O 0.255654 0.230646 -0.039175 -0.050938 -0.036732 0.002500 10 C -0.000126 -0.016893 -0.022834 -0.000062 -0.004214 0.002106 11 C -0.000126 -0.022835 -0.016897 -0.000062 0.002106 -0.004214 12 C 0.000261 -0.006324 0.109658 0.000714 0.001041 -0.018628 13 C -0.000447 -0.014421 -0.004121 0.000522 0.000286 0.000461 14 C -0.000448 -0.004119 -0.014420 0.000523 0.000461 0.000286 15 C 0.000261 0.109655 -0.006324 0.000714 -0.018626 0.001041 16 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 17 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 18 H -0.000038 0.001100 -0.008903 0.000009 -0.000034 -0.000380 19 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 20 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 21 H -0.000038 -0.008901 0.001099 0.000009 -0.000380 -0.000034 22 H -0.000292 -0.010509 0.000553 -0.001804 0.000522 -0.000050 23 H -0.000292 0.000553 -0.010507 -0.001803 -0.000050 0.000522 7 8 9 10 11 12 1 C 0.366221 0.255655 0.255654 -0.000126 -0.000126 0.000261 2 C 0.003982 -0.039175 0.230646 -0.016893 -0.022835 -0.006324 3 C 0.003982 0.230646 -0.039175 -0.022834 -0.016897 0.109658 4 H -0.072754 -0.050938 -0.050938 -0.000062 -0.000062 0.000714 5 H 0.000081 0.002500 -0.036732 -0.004214 0.002106 0.001041 6 H 0.000081 -0.036733 0.002500 0.002106 -0.004214 -0.018628 7 H 0.618319 -0.035475 -0.035475 0.000006 0.000006 -0.000074 8 O -0.035475 8.190568 -0.042485 0.000474 0.000580 -0.010797 9 O -0.035475 -0.042485 8.190566 0.000580 0.000474 -0.000389 10 C 0.000006 0.000474 0.000580 4.906225 0.509927 -0.043944 11 C 0.000006 0.000580 0.000474 0.509927 4.906236 0.553417 12 C -0.000074 -0.010797 -0.000389 -0.043944 0.553417 4.999271 13 C 0.000065 -0.004497 0.000320 -0.031230 -0.023519 0.374477 14 C 0.000065 0.000320 -0.004499 -0.023519 -0.031231 -0.033023 15 C -0.000074 -0.000388 -0.010796 0.553423 -0.043944 -0.022710 16 H 0.000000 0.000001 -0.000014 0.367130 -0.051751 0.006077 17 H 0.000000 -0.000014 0.000001 -0.051751 0.367131 -0.052127 18 H 0.000000 0.000524 -0.000011 0.007379 -0.042416 0.361913 19 H -0.000002 0.000029 -0.000028 0.001688 -0.005863 -0.039435 20 H -0.000002 -0.000028 0.000029 -0.005863 0.001688 0.002384 21 H 0.000000 -0.000011 0.000523 -0.042416 0.007379 0.000137 22 H 0.000259 0.000124 0.013081 0.003493 0.001074 0.001388 23 H 0.000259 0.013079 0.000124 0.001074 0.003493 -0.033815 13 14 15 16 17 18 1 C -0.000447 -0.000448 0.000261 0.000000 0.000000 -0.000038 2 C -0.014421 -0.004119 0.109655 0.000631 -0.000074 0.001100 3 C -0.004121 -0.014420 -0.006324 -0.000074 0.000631 -0.008903 4 H 0.000522 0.000523 0.000714 0.000000 0.000000 0.000009 5 H 0.000286 0.000461 -0.018626 0.000298 0.000020 -0.000034 6 H 0.000461 0.000286 0.001041 0.000020 0.000298 -0.000380 7 H 0.000065 0.000065 -0.000074 0.000000 0.000000 0.000000 8 O -0.004497 0.000320 -0.000388 0.000001 -0.000014 0.000524 9 O 0.000320 -0.004499 -0.010796 -0.000014 0.000001 -0.000011 10 C -0.031230 -0.023519 0.553423 0.367130 -0.051751 0.007379 11 C -0.023519 -0.031231 -0.043944 -0.051751 0.367131 -0.042416 12 C 0.374477 -0.033023 -0.022710 0.006077 -0.052127 0.361913 13 C 5.060582 0.333678 -0.033024 -0.000156 0.005698 -0.051200 14 C 0.333678 5.060586 0.374477 0.005698 -0.000156 0.005215 15 C -0.033024 0.374477 4.999263 -0.052127 0.006077 0.000137 16 H -0.000156 0.005698 -0.052127 0.624220 -0.007408 -0.000145 17 H 0.005698 -0.000156 0.006077 -0.007408 0.624219 -0.007995 18 H -0.051200 0.005215 0.000137 -0.000145 -0.007995 0.613633 19 H 0.375820 -0.034060 0.002384 -0.000001 -0.000050 -0.000656 20 H -0.034061 0.375820 -0.039434 -0.000050 -0.000001 -0.000112 21 H 0.005215 -0.051200 0.361913 -0.007995 -0.000145 -0.000004 22 H -0.027674 0.352746 -0.033817 -0.000199 0.000017 -0.000156 23 H 0.352747 -0.027675 0.001389 0.000017 -0.000199 -0.000666 19 20 21 22 23 1 C -0.000014 -0.000014 -0.000038 -0.000292 -0.000292 2 C 0.000341 0.002064 -0.008901 -0.010509 0.000553 3 C 0.002064 0.000341 0.001099 0.000553 -0.010507 4 H 0.000088 0.000088 0.000009 -0.001804 -0.001803 5 H 0.000003 -0.000059 -0.000380 0.000522 -0.000050 6 H -0.000059 0.000003 -0.000034 -0.000050 0.000522 7 H -0.000002 -0.000002 0.000000 0.000259 0.000259 8 O 0.000029 -0.000028 -0.000011 0.000124 0.013079 9 O -0.000028 0.000029 0.000523 0.013081 0.000124 10 C 0.001688 -0.005863 -0.042416 0.003493 0.001074 11 C -0.005863 0.001688 0.007379 0.001074 0.003493 12 C -0.039435 0.002384 0.000137 0.001388 -0.033815 13 C 0.375820 -0.034061 0.005215 -0.027674 0.352747 14 C -0.034060 0.375820 -0.051200 0.352746 -0.027675 15 C 0.002384 -0.039434 0.361913 -0.033817 0.001389 16 H -0.000001 -0.000050 -0.007995 -0.000199 0.000017 17 H -0.000050 -0.000001 -0.000145 0.000017 -0.000199 18 H -0.000656 -0.000112 -0.000004 -0.000156 -0.000666 19 H 0.602095 -0.012447 -0.000112 0.004405 -0.042569 20 H -0.012447 0.602096 -0.000657 -0.042569 0.004405 21 H -0.000112 -0.000657 0.613634 -0.000666 -0.000156 22 H 0.004405 -0.042569 -0.000666 0.605944 -0.012411 23 H -0.042569 0.004405 -0.000156 -0.012411 0.605943 Mulliken charges: 1 1 C 0.199153 2 C 0.074774 3 C 0.074775 4 H 0.140561 5 H 0.168163 6 H 0.168164 7 H 0.150529 8 O -0.473958 9 O -0.473957 10 C -0.110654 11 C -0.110653 12 C -0.149473 13 C -0.285523 14 C -0.285526 15 C -0.149470 16 H 0.115827 17 H 0.115826 18 H 0.122805 19 H 0.146378 20 H 0.146377 21 H 0.122804 22 H 0.146540 23 H 0.146538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490242 2 C 0.242937 3 C 0.242938 8 O -0.473958 9 O -0.473957 10 C 0.005173 11 C 0.005173 12 C -0.026668 13 C 0.007393 14 C 0.007392 15 C -0.026666 APT charges: 1 1 C 0.788454 2 C 0.345736 3 C 0.345738 4 H -0.070692 5 H 0.008165 6 H 0.008165 7 H -0.078366 8 O -0.678494 9 O -0.678502 10 C -0.099181 11 C -0.099196 12 C 0.123517 13 C 0.068943 14 C 0.068940 15 C 0.123511 16 H 0.001911 17 H 0.001912 18 H -0.027090 19 H -0.041895 20 H -0.041895 21 H -0.027092 22 H -0.021292 23 H -0.021295 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639395 2 C 0.353902 3 C 0.353902 8 O -0.678494 9 O -0.678502 10 C -0.097270 11 C -0.097285 12 C 0.096426 13 C 0.005753 14 C 0.005753 15 C 0.096419 Electronic spatial extent (au): = 1462.8812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= 2.5920 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3332 YYY= -0.0003 ZZZ= -4.5893 XYY= -4.5858 XXY= 0.0004 XXZ= 2.3228 XZZ= 4.2930 YZZ= 0.0001 YYZ= -4.6297 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3559 YYYY= -454.0213 ZZZZ= -400.8064 XXXY= 0.0004 XXXZ= 25.2434 YYYX= -0.0004 YYYZ= 0.0004 ZZZX= -1.4209 ZZZY= -0.0006 XXYY= -270.3077 XXZZ= -230.4603 YYZZ= -137.0169 XXYZ= 0.0005 YYXZ= 2.4751 ZZXY= -0.0001 N-N= 6.505329714661D+02 E-N=-2.466034492234D+03 KE= 4.958567179294D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296510 13 O -1.013195 2.785728 14 O -0.829083 1.400528 15 O -0.765909 1.721689 16 O -0.733695 1.473751 17 O -0.728676 1.513929 18 O -0.643758 1.895231 19 O -0.614530 1.756561 20 O -0.603988 1.457184 21 O -0.584675 1.408521 22 O -0.532373 1.336094 23 O -0.511536 1.178831 24 O -0.494177 0.996019 25 O -0.470195 1.352495 26 O -0.446713 1.573908 27 O -0.443552 1.142786 28 O -0.441050 1.573977 29 O -0.405579 1.357444 30 O -0.397902 1.212977 31 O -0.389633 1.719183 32 O -0.384146 1.292275 33 O -0.373286 1.574937 34 O -0.355257 2.366879 35 O -0.348816 1.413644 36 O -0.328580 1.796858 37 O -0.319424 1.470113 38 O -0.317078 1.391308 39 O -0.286258 1.368467 40 O -0.198004 1.279522 41 O -0.185597 1.798743 42 V -0.006986 1.479530 43 V 0.010187 1.673707 44 V 0.083784 0.940034 45 V 0.112324 0.984459 46 V 0.119132 1.770418 47 V 0.122472 1.842675 48 V 0.123160 1.000003 49 V 0.135170 1.073444 50 V 0.144245 1.535428 51 V 0.145258 1.041206 52 V 0.163940 1.653322 53 V 0.171443 1.388440 54 V 0.177647 1.367762 55 V 0.192699 1.270980 56 V 0.197768 2.353265 57 V 0.203002 1.219672 58 V 0.228871 1.314600 59 V 0.236119 1.143557 60 V 0.242718 1.412521 61 V 0.249117 1.439817 62 V 0.304390 1.683469 63 V 0.313626 1.479594 64 V 0.326618 1.752238 65 V 0.370135 2.525693 66 V 0.432160 1.929594 67 V 0.473980 1.814285 68 V 0.477973 1.842652 69 V 0.491399 1.616004 70 V 0.508302 2.036340 71 V 0.523168 2.095559 72 V 0.546530 2.522647 73 V 0.547873 1.755773 74 V 0.548669 2.108145 75 V 0.568904 2.371514 76 V 0.579347 2.171887 77 V 0.607436 2.323837 78 V 0.613355 1.950980 79 V 0.618228 1.942448 80 V 0.636306 2.358897 81 V 0.663091 2.521670 82 V 0.678634 2.532033 83 V 0.712831 2.399503 84 V 0.722928 2.418495 85 V 0.740943 2.512540 86 V 0.751901 2.579595 87 V 0.775360 2.174429 88 V 0.795752 2.393721 89 V 0.798774 2.614826 90 V 0.810697 2.533166 91 V 0.828476 2.500808 92 V 0.842090 2.285708 93 V 0.854433 2.766062 94 V 0.864506 2.706418 95 V 0.880608 2.597120 96 V 0.884453 2.489101 97 V 0.885198 2.710983 98 V 0.887090 2.868340 99 V 0.898055 2.577258 100 V 0.913840 2.700580 101 V 0.937169 2.656017 102 V 0.940299 2.589386 103 V 0.951232 2.714957 104 V 1.007937 2.256274 105 V 1.014394 2.336122 106 V 1.022959 2.836235 107 V 1.027239 2.465119 108 V 1.092085 3.076110 109 V 1.099201 2.654255 110 V 1.114146 2.823433 111 V 1.149210 2.615999 112 V 1.151855 2.999961 113 V 1.189447 2.470872 114 V 1.204050 2.548119 115 V 1.251270 2.394751 116 V 1.264398 2.522641 117 V 1.367270 2.620172 118 V 1.370443 2.851783 119 V 1.398335 2.557569 120 V 1.427076 2.655323 121 V 1.432161 2.569735 122 V 1.438592 2.643705 123 V 1.475739 2.604530 124 V 1.492044 2.727387 125 V 1.526425 2.731797 126 V 1.585285 2.729115 127 V 1.639983 2.848153 128 V 1.661086 2.867820 129 V 1.720438 2.847504 130 V 1.723417 2.956266 131 V 1.758455 2.890047 132 V 1.770893 3.084047 133 V 1.794192 3.089685 134 V 1.860012 3.080349 135 V 1.877776 3.223075 136 V 1.885339 3.369061 137 V 1.908419 3.243899 138 V 1.935612 3.247700 139 V 1.958246 3.419527 140 V 1.976516 3.549592 141 V 1.978374 3.699441 142 V 1.981020 3.551535 143 V 2.000540 3.502511 144 V 2.019370 3.666325 145 V 2.041583 3.521356 146 V 2.088895 3.490918 147 V 2.120236 3.689743 148 V 2.140820 3.517856 149 V 2.160224 3.640687 150 V 2.230107 3.505948 151 V 2.254876 3.549624 152 V 2.262029 3.557643 153 V 2.279882 3.600171 154 V 2.291940 3.680072 155 V 2.309599 3.817626 156 V 2.318543 3.601893 157 V 2.371180 3.779162 158 V 2.401510 3.844973 159 V 2.434365 3.875125 160 V 2.448092 3.771402 161 V 2.451439 3.854174 162 V 2.484077 3.927509 163 V 2.522267 3.909297 164 V 2.545385 4.007297 165 V 2.598901 4.362548 166 V 2.627404 4.427863 167 V 2.645180 4.262195 168 V 2.675689 4.223217 169 V 2.692960 4.304455 170 V 2.694418 4.369071 171 V 2.736157 4.291620 172 V 2.765933 4.303064 173 V 2.803889 4.577628 174 V 2.866863 4.485893 175 V 2.879939 4.651901 176 V 2.944566 4.768117 177 V 3.105771 4.916567 178 V 3.131192 4.838742 179 V 4.006238 10.862517 180 V 4.105768 10.794565 181 V 4.127666 10.147708 182 V 4.252017 10.394685 183 V 4.268091 10.250138 184 V 4.362063 10.479354 185 V 4.370178 10.258839 186 V 4.448573 10.340547 187 V 4.489349 10.367747 188 V 4.649656 10.705343 189 V 4.874517 11.552595 Total kinetic energy from orbitals= 4.958567179294D+02 Exact polarizability: 121.188 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.011 0.001 180.117 8.212 -0.001 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8203 -6.6016 -0.0007 -0.0006 -0.0005 1.2857 Low frequencies --- 12.4810 98.5197 123.2428 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6080992 5.1133970 9.0133365 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 -- -528.8202 98.5149 123.2392 Red. masses -- 6.9480 4.2689 2.4720 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.1007 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.18 0.00 -0.18 0.00 0.15 2 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 4 1 0.04 0.00 0.01 0.00 0.30 0.00 -0.67 0.00 0.06 5 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 6 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 7 1 0.04 0.00 0.01 0.00 0.18 0.00 -0.11 0.00 0.63 8 8 0.03 -0.02 0.03 0.03 0.08 0.15 0.09 0.01 -0.13 9 8 0.03 0.02 0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 10 6 -0.01 0.06 0.03 0.08 0.09 0.02 0.02 0.00 0.02 11 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 12 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 13 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 14 6 0.00 0.00 -0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 15 6 -0.33 0.08 0.14 0.19 -0.06 0.01 0.01 0.00 0.03 16 1 0.16 -0.01 -0.14 0.14 0.17 0.03 0.03 0.00 0.01 17 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 18 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 19 1 0.11 0.02 0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 20 1 0.11 -0.02 0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 21 1 -0.16 0.06 0.05 0.31 -0.06 0.07 0.02 0.00 0.03 22 1 0.03 0.01 -0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 23 1 0.03 -0.01 -0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 4 5 6 A A A Frequencies -- 135.1339 173.0484 200.0800 Red. masses -- 4.5138 4.0375 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4444 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 2 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 3 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 4 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 5 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 6 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 7 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 8 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 9 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 10 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 11 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 12 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 13 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 14 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 15 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 16 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 17 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 18 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 19 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 20 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 21 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 22 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 23 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 7 8 9 A A A Frequencies -- 244.2534 278.3668 369.6552 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2555 0.6299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.13 0.00 0.05 0.00 0.00 -0.01 2 6 -0.12 -0.25 0.00 0.05 0.01 0.12 0.12 0.00 -0.16 3 6 0.12 -0.25 0.00 0.05 -0.01 0.12 0.12 0.00 -0.16 4 1 0.00 -0.08 0.00 0.04 0.00 0.04 0.05 0.00 0.00 5 1 -0.22 -0.31 -0.01 0.08 -0.03 0.07 0.18 0.01 -0.17 6 1 0.22 -0.31 0.01 0.08 0.03 0.07 0.18 -0.01 -0.17 7 1 0.00 0.35 0.00 0.14 0.00 0.13 -0.01 0.00 -0.07 8 8 0.31 -0.06 -0.10 0.17 0.01 -0.01 -0.03 -0.01 0.03 9 8 -0.31 -0.06 0.10 0.17 -0.01 -0.01 -0.03 0.01 0.03 10 6 -0.02 0.12 0.03 -0.25 0.00 0.08 -0.04 0.00 0.12 11 6 0.02 0.12 -0.03 -0.25 0.00 0.08 -0.04 0.00 0.12 12 6 0.06 0.10 -0.08 -0.05 0.01 -0.10 0.12 0.01 -0.04 13 6 0.04 0.08 -0.05 0.00 0.00 -0.11 -0.13 0.00 0.04 14 6 -0.04 0.08 0.05 0.00 0.00 -0.11 -0.13 0.00 0.04 15 6 -0.06 0.10 0.08 -0.05 -0.01 -0.10 0.12 -0.01 -0.04 16 1 -0.02 0.14 0.05 -0.46 0.00 0.23 -0.15 -0.02 0.18 17 1 0.02 0.14 -0.05 -0.46 0.00 0.23 -0.15 0.02 0.18 18 1 0.00 0.09 -0.06 -0.08 0.01 -0.12 0.20 0.03 -0.08 19 1 0.05 0.00 -0.07 0.02 0.01 -0.09 -0.32 0.00 -0.15 20 1 -0.05 0.00 0.07 0.02 -0.01 -0.09 -0.32 0.00 -0.15 21 1 0.00 0.09 0.06 -0.08 -0.01 -0.12 0.20 -0.03 -0.08 22 1 -0.05 0.10 0.06 0.01 0.00 -0.14 -0.19 -0.01 0.28 23 1 0.05 0.10 -0.06 0.01 0.00 -0.14 -0.19 0.01 0.28 10 11 12 A A A Frequencies -- 507.8305 539.4780 592.9180 Red. masses -- 4.7173 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5675 0.8391 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 -0.18 3 6 0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 4 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 5 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 0.24 -0.04 -0.23 6 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 -0.24 -0.04 0.23 7 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 9 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 10 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 -0.04 -0.06 0.16 11 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.06 -0.16 12 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 -0.10 -0.03 -0.01 13 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 -0.01 0.06 -0.04 14 6 0.02 0.11 0.05 0.03 0.15 0.16 0.01 0.06 0.04 15 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 0.10 -0.03 0.01 16 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 -0.18 0.04 0.33 17 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 0.18 0.04 -0.33 18 1 0.03 -0.03 0.06 0.01 -0.05 0.10 0.05 -0.02 0.02 19 1 0.10 0.10 0.06 -0.09 0.09 -0.25 0.17 0.03 0.11 20 1 -0.10 0.10 -0.06 0.09 0.09 0.25 -0.17 0.03 -0.11 21 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 -0.05 -0.02 -0.02 22 1 -0.02 0.10 0.17 0.08 0.09 0.12 -0.05 0.08 0.25 23 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 0.05 0.08 -0.25 13 14 15 A A A Frequencies -- 595.6404 707.3933 745.7558 Red. masses -- 5.4318 1.2350 5.6447 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.6004 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.02 0.00 0.01 0.13 0.00 0.13 2 6 0.05 0.02 -0.07 -0.01 0.02 -0.03 -0.09 -0.02 -0.09 3 6 0.05 -0.02 -0.07 -0.01 -0.02 -0.03 -0.09 0.02 -0.09 4 1 0.02 0.00 0.01 0.03 0.00 0.02 0.26 0.00 0.18 5 1 0.20 0.00 -0.14 0.26 -0.06 -0.19 0.14 0.22 0.04 6 1 0.20 0.00 -0.14 0.26 0.06 -0.19 0.14 -0.22 0.04 7 1 0.01 0.00 0.01 0.02 0.00 0.01 0.15 0.00 0.10 8 8 0.01 0.00 0.01 0.01 0.04 0.00 0.00 0.36 0.00 9 8 0.01 0.00 0.01 0.01 -0.04 0.00 0.00 -0.36 0.00 10 6 -0.14 -0.03 -0.17 0.04 -0.02 -0.04 -0.03 0.01 0.04 11 6 -0.14 0.03 -0.17 0.04 0.02 -0.04 -0.03 -0.01 0.04 12 6 -0.02 0.31 0.02 -0.01 -0.05 0.01 -0.01 -0.01 0.01 13 6 0.05 0.05 0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 14 6 0.05 -0.05 0.20 0.00 0.00 0.02 -0.02 0.01 0.00 15 6 -0.02 -0.31 0.02 -0.01 0.05 0.01 -0.01 0.01 0.01 16 1 -0.03 0.21 -0.08 -0.31 0.03 0.24 0.27 -0.07 -0.22 17 1 -0.03 -0.21 -0.08 -0.31 -0.03 0.24 0.27 0.07 -0.22 18 1 -0.04 0.30 0.09 -0.39 -0.11 0.24 0.20 0.02 -0.13 19 1 0.14 -0.11 0.20 0.01 -0.01 0.02 0.05 -0.04 0.05 20 1 0.14 0.11 0.20 0.01 0.01 0.02 0.05 0.04 0.05 21 1 -0.04 -0.30 0.09 -0.39 0.11 0.24 0.20 -0.02 -0.13 22 1 0.09 0.04 -0.04 0.00 -0.02 0.02 0.03 -0.04 -0.07 23 1 0.09 -0.04 -0.04 0.00 0.02 0.02 0.03 0.04 -0.07 16 17 18 A A A Frequencies -- 782.8938 811.9928 834.9190 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7264 0.0033 19.2702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 2 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 3 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 4 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 5 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 6 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 -0.36 -0.21 0.42 7 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 8 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 9 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 10 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 -0.06 0.01 0.00 11 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 0.06 0.01 0.00 12 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 13 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 14 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 15 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 16 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 0.14 -0.04 -0.18 17 1 0.22 0.09 -0.21 0.15 0.00 -0.17 -0.14 -0.04 0.18 18 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 19 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 20 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.02 0.15 21 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.10 22 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.01 -0.05 23 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.01 0.05 19 20 21 A A A Frequencies -- 840.1780 855.6447 875.8237 Red. masses -- 2.2463 1.4310 3.2618 Frc consts -- 0.9342 0.6173 1.4741 IR Inten -- 0.0201 0.2016 20.3573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 3 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 5 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 6 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 7 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 9 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 10 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 11 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 12 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 13 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 14 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 15 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 16 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 17 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 18 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 19 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 20 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 21 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 22 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 23 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 22 23 24 A A A Frequencies -- 924.8031 948.6843 961.8722 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6114 48.4175 1.5862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.32 0.00 0.01 0.00 0.01 2 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 0.03 -0.03 3 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 -0.03 -0.03 4 1 0.00 0.05 0.00 0.00 0.19 0.00 0.02 0.00 0.01 5 1 -0.01 0.10 0.11 0.39 0.20 0.06 -0.12 0.20 0.15 6 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 -0.12 -0.20 0.15 7 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 8 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 0.01 -0.02 0.01 9 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 0.01 0.02 0.01 10 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 -0.03 -0.03 0.04 11 6 0.04 -0.04 0.04 0.02 0.01 -0.04 -0.03 0.03 0.04 12 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 0.05 0.01 -0.06 13 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 -0.04 0.02 14 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 0.04 0.02 15 6 0.02 0.12 -0.09 0.00 -0.03 0.02 0.05 -0.01 -0.06 16 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 0.24 -0.10 -0.20 17 1 0.22 -0.24 0.07 -0.22 0.03 0.11 0.24 0.10 -0.20 18 1 -0.05 0.11 0.25 0.06 -0.02 -0.08 -0.50 -0.07 0.15 19 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 0.02 -0.15 -0.02 20 1 0.05 -0.20 0.21 0.00 0.05 -0.05 0.02 0.15 -0.02 21 1 0.05 0.11 -0.25 -0.06 -0.02 0.08 -0.50 0.07 0.15 22 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 0.03 -0.01 -0.01 23 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 0.03 0.01 -0.01 25 26 27 A A A Frequencies -- 962.4941 1007.0711 1012.0954 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0623 IR Inten -- 12.9725 19.6643 7.3889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 2 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 3 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 4 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 5 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 6 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 7 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 8 8 0.00 0.02 0.00 0.05 -0.16 0.02 -0.01 -0.01 0.00 9 8 0.00 0.02 0.00 0.05 0.16 0.02 0.01 -0.01 0.00 10 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 11 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 12 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 13 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 14 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 15 6 0.01 0.10 -0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 16 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 17 1 -0.51 -0.13 0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 18 1 0.13 0.11 0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 19 1 0.06 -0.08 0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 20 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 21 1 -0.13 0.11 -0.01 0.23 0.00 -0.02 0.49 0.00 -0.33 22 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 23 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 28 29 30 A A A Frequencies -- 1022.2372 1053.6315 1071.1439 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1888 5.9469 96.9598 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 2 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 3 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 4 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 5 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 6 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 7 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 8 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 9 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 10 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 11 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 12 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 13 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 14 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 15 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 16 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 17 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 18 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 19 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 20 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 21 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 22 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 23 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 31 32 33 A A A Frequencies -- 1095.3066 1111.4549 1158.1907 Red. masses -- 3.1550 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6399 0.6255 6.9894 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 2 6 0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 0.01 3 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 4 1 0.00 0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 5 1 0.58 -0.12 -0.04 0.03 0.03 0.00 0.02 0.01 0.01 6 1 -0.58 -0.12 0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 7 1 0.00 0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 8 8 0.10 0.04 0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 9 8 -0.10 0.04 -0.10 0.01 0.00 0.00 0.02 0.01 -0.05 10 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 11 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 12 6 0.02 -0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 13 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 14 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 15 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 16 1 0.01 0.01 -0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 17 1 -0.01 0.01 0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 18 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 0.02 0.00 0.02 19 1 0.05 -0.01 0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 20 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 21 1 0.04 -0.03 -0.01 0.10 0.03 0.31 0.02 0.00 0.02 22 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 23 1 0.01 0.05 -0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 34 35 36 A A A Frequencies -- 1184.5445 1184.7835 1206.1967 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0115 0.0017 208.2553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 0.06 2 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 0.05 0.05 3 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 0.05 4 1 0.05 0.00 0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 5 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.31 0.31 0.18 6 1 0.00 0.03 -0.05 0.00 0.00 0.01 0.31 -0.31 0.18 7 1 -0.04 0.00 -0.06 0.00 0.02 0.00 0.09 0.00 0.09 8 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 9 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 10 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 0.01 0.00 11 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 12 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 13 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 14 6 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 15 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 16 1 0.17 0.38 0.15 0.16 0.36 0.15 0.10 0.23 0.09 17 1 0.17 -0.38 0.15 -0.16 0.36 -0.15 0.10 -0.23 0.09 18 1 -0.18 0.02 -0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 19 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 20 1 -0.02 0.03 -0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 21 1 -0.18 -0.02 -0.37 -0.29 -0.05 -0.46 -0.10 0.00 -0.18 22 1 0.06 -0.28 0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 23 1 0.06 0.28 0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 37 38 39 A A A Frequencies -- 1208.1128 1236.3025 1298.8961 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.2980 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 3 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 4 1 0.00 0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 5 1 0.02 0.03 0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 6 1 -0.02 0.03 -0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 7 1 0.00 -0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 8 8 0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 9 8 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 14 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 15 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 16 1 0.00 0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 17 1 0.00 0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 18 1 0.01 0.00 0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 19 1 0.00 -0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 20 1 0.00 -0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 21 1 -0.01 0.00 -0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 22 1 0.00 0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 23 1 0.00 0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 40 41 42 A A A Frequencies -- 1307.2807 1318.7108 1371.3559 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 4 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 5 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 6 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 7 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 8 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 11 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 12 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 13 6 0.00 0.00 -0.01 0.01 0.12 0.08 0.02 0.08 0.06 14 6 0.00 0.00 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 15 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 16 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 17 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 18 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 19 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.18 20 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 0.08 -0.24 0.18 21 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 22 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 23 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 43 44 45 A A A Frequencies -- 1403.4392 1453.8224 1464.5512 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0531 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 4 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 5 1 -0.01 0.00 0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 6 1 0.01 0.00 -0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 7 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 8 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 9 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 10 6 -0.01 -0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 11 6 0.01 -0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 12 6 0.04 0.04 0.09 0.02 -0.05 0.08 0.00 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 6 0.03 -0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 15 6 -0.04 0.04 -0.09 0.02 0.05 0.08 0.00 0.00 0.00 16 1 0.20 0.39 0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 17 1 -0.20 0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 18 1 -0.21 0.05 -0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 19 1 0.07 0.16 0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 20 1 -0.07 0.16 -0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 21 1 0.21 0.05 0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 22 1 -0.01 0.24 -0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 23 1 0.01 0.24 0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 46 47 48 A A A Frequencies -- 1482.8118 1521.1437 1540.2814 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8110 IR Inten -- 17.0294 1.3326 6.2114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 3 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 4 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 5 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 6 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 7 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 11 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 12 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 13 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 14 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 15 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 16 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 17 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 18 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 19 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 20 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 21 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 22 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 23 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 49 50 51 A A A Frequencies -- 1559.5853 1583.0530 1601.7104 Red. masses -- 2.9911 1.0960 3.6475 Frc consts -- 4.2865 1.6183 5.5133 IR Inten -- 8.0783 7.1279 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 -0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 4 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 5 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 6 1 -0.09 0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 7 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 0.07 0.22 0.05 0.00 0.00 0.00 0.16 0.12 0.16 11 6 0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 12 6 -0.05 0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 0.17 13 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 14 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 0.03 15 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 16 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 17 1 -0.15 0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 0.04 18 1 -0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 19 1 0.28 -0.08 0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 20 1 0.28 0.08 0.22 0.04 0.03 0.03 0.11 0.06 0.09 21 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 0.25 22 1 -0.14 0.07 0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 23 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 52 53 54 A A A Frequencies -- 3017.4199 3020.9125 3036.3429 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5765 106.7177 72.4717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.06 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 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 14 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 20 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 23 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 55 56 57 A A A Frequencies -- 3061.1866 3069.1173 3087.3871 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4728 7.6575 35.9240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 0.01 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 1 0.09 0.00 -0.50 0.00 0.00 0.00 0.02 0.00 -0.09 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.84 0.00 -0.15 0.00 0.00 0.00 0.05 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.06 0.02 -0.01 0.06 -0.02 0.00 14 6 0.00 0.00 0.00 0.06 0.02 0.01 0.06 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 19 1 0.00 0.00 0.00 0.07 0.04 -0.08 -0.12 -0.07 0.14 20 1 0.00 0.00 0.00 -0.07 0.04 0.08 -0.12 0.07 0.14 21 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 22 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 -0.60 -0.24 -0.18 23 1 0.06 -0.02 0.02 0.62 -0.25 0.18 -0.60 0.24 -0.18 58 59 60 A A A Frequencies -- 3153.4880 3159.2489 3171.8827 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9216 5.7965 49.5594 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.02 0.03 0.01 -0.01 0.02 -0.02 0.02 -0.03 11 6 -0.02 -0.02 -0.03 0.01 0.01 0.02 0.02 0.02 0.03 12 6 -0.01 0.04 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.04 0.00 0.01 0.05 0.00 0.01 0.04 0.00 16 1 -0.25 0.25 -0.35 -0.15 0.15 -0.21 0.25 -0.25 0.36 17 1 0.25 0.25 0.35 -0.15 -0.15 -0.21 -0.25 -0.25 -0.36 18 1 0.05 -0.50 -0.04 -0.07 0.63 0.06 0.05 -0.49 -0.04 19 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 21 1 -0.05 -0.50 0.04 -0.07 -0.63 0.06 -0.05 -0.49 0.04 22 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 23 1 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3185.8073 3290.9005 3307.6395 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7698 0.0858 1.5884 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 -0.02 0.04 -0.05 -0.02 0.04 -0.05 3 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 6 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 944.855771782.040461902.37738 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00001 Z -0.01599 -0.00001 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): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.4 (Joules/Mol) 121.69896 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.31 194.43 248.98 287.87 (Kelvin) 351.43 400.51 531.85 730.65 776.19 853.08 856.99 1017.78 1072.97 1126.41 1168.28 1201.26 1208.83 1231.08 1260.11 1330.58 1364.94 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.58 2216.12 2243.89 2277.66 2304.50 4341.39 4346.41 4368.61 4404.36 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 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= 0.159504 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= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 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 23.561 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.049 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 0.429806D-73 -73.366728 -168.933134 Total V=0 0.690433D+16 15.839121 36.470925 Vib (Bot) 0.910032D-87 -87.040943 -200.419179 Vib (Bot) 1 0.208381D+01 0.318858 0.734198 Vib (Bot) 2 0.165696D+01 0.219312 0.504984 Vib (Bot) 3 0.150664D+01 0.178009 0.409882 Vib (Bot) 4 0.116340D+01 0.065728 0.151344 Vib (Bot) 5 0.996548D+00 -0.001502 -0.003458 Vib (Bot) 6 0.801209D+00 -0.096254 -0.221634 Vib (Bot) 7 0.691272D+00 -0.160351 -0.369223 Vib (Bot) 8 0.492626D+00 -0.307482 -0.708004 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135126 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224764 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371716 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146186D+03 2.164906 4.984880 Vib (V=0) 1 0.264296D+01 0.422090 0.971898 Vib (V=0) 2 0.223075D+01 0.348452 0.802340 Vib (V=0) 3 0.208744D+01 0.319614 0.735938 Vib (V=0) 4 0.176629D+01 0.247062 0.568881 Vib (V=0) 5 0.161495D+01 0.208158 0.479302 Vib (V=0) 6 0.144442D+01 0.159695 0.367710 Vib (V=0) 7 0.135314D+01 0.131344 0.302431 Vib (V=0) 8 0.120191D+01 0.079873 0.183914 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 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 0.640673D+06 5.806636 13.370274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002457 -0.000000352 0.000000041 2 6 -0.000001842 0.000001788 -0.000000967 3 6 -0.000003148 -0.000001152 -0.000001312 4 1 -0.000001625 0.000000018 -0.000001422 5 1 -0.000001143 0.000000303 0.000000683 6 1 -0.000000890 -0.000000150 0.000000194 7 1 -0.000000369 0.000000166 -0.000000215 8 8 0.000002132 -0.000002610 0.000000858 9 8 0.000001020 0.000002362 -0.000000507 10 6 0.000000760 0.000001202 0.000002027 11 6 -0.000000233 -0.000000797 0.000002227 12 6 -0.000000061 0.000001244 -0.000000542 13 6 0.000000211 0.000000055 0.000001473 14 6 -0.000000116 0.000000479 0.000000842 15 6 -0.000000686 -0.000002491 0.000000103 16 1 0.000000865 -0.000000189 -0.000000644 17 1 0.000000687 0.000000193 -0.000000467 18 1 0.000000017 0.000000077 -0.000001435 19 1 -0.000000071 -0.000000393 0.000000628 20 1 0.000000050 0.000000421 0.000000615 21 1 0.000000385 -0.000000169 -0.000001811 22 1 0.000000764 0.000001039 0.000000286 23 1 0.000000836 -0.000001041 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000001137 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002679 RMS 0.000000578 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 --- 0.01687 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 0.12444 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56538 -0.56537 0.16959 -0.16959 -0.14496 D23 D19 D15 R5 D61 1 0.14495 0.11838 -0.11838 0.11436 0.11054 Angle between quadratic step and forces= 76.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006676 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 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R4 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37592 0.00000 0.00000 -0.00003 -0.00003 4.37590 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R11 4.37585 0.00000 0.00000 0.00004 0.00004 4.37589 R12 4.44161 0.00000 0.00000 -0.00045 -0.00045 4.44116 R13 4.44166 0.00000 0.00000 -0.00050 -0.00050 4.44116 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R20 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R21 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R24 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R25 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A3 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A7 2.21853 0.00000 0.00000 0.00001 0.00001 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54413 A12 1.86553 0.00000 0.00000 0.00005 0.00005 1.86557 A13 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54417 0.00000 0.00000 -0.00004 -0.00004 1.54414 A18 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A19 1.82375 0.00000 0.00000 0.00024 0.00024 1.82398 A20 1.82378 0.00000 0.00000 0.00021 0.00021 1.82398 A21 1.05539 0.00000 0.00000 0.00014 0.00014 1.05553 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A25 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A26 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A27 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A28 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A29 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A30 1.72736 0.00000 0.00000 -0.00003 -0.00003 1.72734 A31 1.63577 0.00000 0.00000 0.00001 0.00001 1.63578 A32 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A33 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A34 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A35 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A36 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A37 1.87946 0.00000 0.00000 0.00000 0.00000 1.87947 A38 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91100 A39 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A40 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A41 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A42 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A43 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A44 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A45 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A46 1.91099 0.00000 0.00000 0.00000 0.00000 1.91100 A47 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A48 1.72736 0.00000 0.00000 -0.00002 -0.00002 1.72734 A49 1.63574 0.00000 0.00000 0.00005 0.00005 1.63578 A50 1.73928 0.00000 0.00000 -0.00004 -0.00004 1.73924 A51 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A52 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A53 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A54 2.15579 0.00000 0.00000 -0.00011 -0.00011 2.15568 A55 2.15576 0.00000 0.00000 -0.00008 -0.00008 2.15568 D1 2.59462 0.00000 0.00000 -0.00010 -0.00010 2.59452 D2 -2.59463 0.00000 0.00000 0.00011 0.00011 -2.59452 D3 -1.57637 0.00000 0.00000 -0.00009 -0.00009 -1.57646 D4 -0.48244 0.00000 0.00000 0.00012 0.00012 -0.48232 D5 0.48243 0.00000 0.00000 -0.00011 -0.00011 0.48232 D6 1.57635 0.00000 0.00000 0.00011 0.00011 1.57646 D7 1.92750 0.00000 0.00000 -0.00030 -0.00030 1.92720 D8 -2.24064 0.00000 0.00000 -0.00028 -0.00028 -2.24092 D9 -0.15811 0.00000 0.00000 -0.00028 -0.00028 -0.15839 D10 -1.92750 0.00000 0.00000 0.00030 0.00030 -1.92720 D11 2.24063 0.00000 0.00000 0.00029 0.00029 2.24092 D12 0.15810 0.00000 0.00000 0.00029 0.00029 0.15839 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.50765 0.00000 0.00000 -0.00001 -0.00001 2.50765 D15 -1.76583 0.00000 0.00000 0.00004 0.00004 -1.76578 D16 -2.50766 0.00000 0.00000 0.00001 0.00001 -2.50764 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 2.00970 0.00000 0.00000 0.00006 0.00006 2.00976 D19 1.76582 0.00000 0.00000 -0.00004 -0.00004 1.76578 D20 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 -0.09874 0.00000 0.00000 -0.00019 -0.00019 -0.09893 D23 -2.69562 0.00000 0.00000 -0.00018 -0.00018 -2.69580 D24 1.91016 0.00000 0.00000 -0.00016 -0.00016 1.91001 D25 -0.98650 0.00000 0.00000 -0.00002 -0.00002 -0.98652 D26 1.13276 0.00000 0.00000 -0.00002 -0.00002 1.13274 D27 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D28 1.25624 0.00000 0.00000 -0.00003 -0.00003 1.25621 D29 -2.90769 0.00000 0.00000 -0.00002 -0.00002 -2.90771 D30 -0.87102 0.00000 0.00000 0.00000 0.00000 -0.87103 D31 -3.02076 0.00000 0.00000 -0.00004 -0.00004 -3.02080 D32 -0.90151 0.00000 0.00000 -0.00004 -0.00004 -0.90154 D33 1.13516 0.00000 0.00000 -0.00002 -0.00002 1.13514 D34 0.09876 0.00000 0.00000 0.00017 0.00017 0.09893 D35 2.69562 0.00000 0.00000 0.00017 0.00017 2.69580 D36 -1.91016 0.00000 0.00000 0.00015 0.00015 -1.91001 D37 0.98651 0.00000 0.00000 0.00000 0.00000 0.98652 D38 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D39 3.11377 0.00000 0.00000 -0.00002 -0.00002 3.11376 D40 -1.25622 0.00000 0.00000 0.00001 0.00001 -1.25621 D41 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D42 0.87104 0.00000 0.00000 -0.00001 -0.00001 0.87103 D43 3.02078 0.00000 0.00000 0.00002 0.00002 3.02080 D44 0.90153 0.00000 0.00000 0.00001 0.00001 0.90154 D45 -1.13514 0.00000 0.00000 0.00000 0.00000 -1.13514 D46 1.26768 0.00000 0.00000 0.00009 0.00009 1.26777 D47 -0.45438 0.00000 0.00000 -0.00005 -0.00005 -0.45443 D48 -1.26759 0.00000 0.00000 -0.00018 -0.00018 -1.26777 D49 0.45442 0.00000 0.00000 0.00001 0.00001 0.45443 D50 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D51 -2.90006 0.00000 0.00000 0.00004 0.00004 -2.90002 D52 2.90008 0.00000 0.00000 -0.00006 -0.00006 2.90002 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 1.13880 0.00000 0.00000 0.00003 0.00003 1.13883 D55 -0.60092 0.00000 0.00000 -0.00001 -0.00001 -0.60093 D56 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D57 -1.76001 0.00000 0.00000 0.00009 0.00009 -1.75993 D58 2.78346 0.00000 0.00000 0.00004 0.00004 2.78350 D59 0.09752 0.00000 0.00000 0.00002 0.00002 0.09754 D60 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D61 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D62 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D63 1.75998 0.00000 0.00000 -0.00005 -0.00005 1.75993 D64 -2.78345 0.00000 0.00000 -0.00005 -0.00005 -2.78350 D65 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D66 1.22218 0.00000 0.00000 0.00001 0.00001 1.22219 D67 -2.95582 0.00000 0.00000 0.00001 0.00001 -2.95582 D68 -0.95864 0.00000 0.00000 0.00000 0.00000 -0.95864 D69 -0.56924 0.00000 0.00000 0.00003 0.00003 -0.56921 D70 1.53595 0.00000 0.00000 0.00003 0.00003 1.53597 D71 -2.75006 0.00000 0.00000 0.00002 0.00002 -2.75004 D72 3.01201 0.00000 0.00000 -0.00001 -0.00001 3.01200 D73 -1.16599 0.00000 0.00000 -0.00001 -0.00001 -1.16600 D74 0.83119 0.00000 0.00000 -0.00001 -0.00001 0.83118 D75 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D76 2.08923 0.00000 0.00000 -0.00005 -0.00005 2.08918 D77 -2.15994 0.00000 0.00000 -0.00005 -0.00005 -2.15999 D78 -2.08914 0.00000 0.00000 -0.00004 -0.00004 -2.08918 D79 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D80 2.03406 0.00000 0.00000 -0.00005 -0.00005 2.03401 D81 2.16004 0.00000 0.00000 -0.00005 -0.00005 2.15999 D82 -2.03396 0.00000 0.00000 -0.00005 -0.00005 -2.03401 D83 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D84 1.77121 0.00000 0.00000 0.00002 0.00002 1.77124 D85 -0.42034 0.00000 0.00000 0.00003 0.00003 -0.42032 D86 -2.49226 0.00000 0.00000 0.00002 0.00002 -2.49224 D87 -1.22222 0.00000 0.00000 0.00003 0.00003 -1.22219 D88 0.56917 0.00000 0.00000 0.00003 0.00003 0.56921 D89 -3.01206 0.00000 0.00000 0.00005 0.00005 -3.01200 D90 2.95578 0.00000 0.00000 0.00004 0.00004 2.95582 D91 -1.53602 0.00000 0.00000 0.00004 0.00004 -1.53598 D92 1.16594 0.00000 0.00000 0.00006 0.00006 1.16600 D93 0.95860 0.00000 0.00000 0.00004 0.00004 0.95864 D94 2.74999 0.00000 0.00000 0.00005 0.00005 2.75003 D95 -0.83124 0.00000 0.00000 0.00006 0.00006 -0.83118 D96 0.42027 0.00000 0.00000 0.00005 0.00005 0.42032 D97 -1.77129 0.00000 0.00000 0.00004 0.00004 -1.77124 D98 2.49219 0.00000 0.00000 0.00005 0.00005 2.49223 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000553 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.135728D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3156 -DE/DX = 0.0 ! ! R12 R(4,22) 2.3504 -DE/DX = 0.0 ! ! R13 R(4,23) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3866 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0989 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0955 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0989 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0598 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8871 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.887 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7872 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7873 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3909 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1122 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9927 -DE/DX = 0.0 ! ! A9 A(3,2,15) 106.8161 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2783 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.4742 -DE/DX = 0.0 ! ! A12 A(9,2,15) 106.8867 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.112 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9927 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.8166 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.278 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.4745 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.8866 -DE/DX = 0.0 ! ! A19 A(1,4,22) 104.493 -DE/DX = 0.0 ! ! A20 A(1,4,23) 104.4948 -DE/DX = 0.0 ! ! A21 A(22,4,23) 60.4695 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8831 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8831 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4541 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.7792 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.2859 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4539 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.7792 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.286 -DE/DX = 0.0 ! ! A30 A(3,12,11) 98.9706 -DE/DX = 0.0 ! ! A31 A(3,12,13) 93.7229 -DE/DX = 0.0 ! ! A32 A(3,12,18) 99.6521 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.2505 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.2221 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.5327 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7306 -DE/DX = 0.0 ! ! A37 A(12,13,19) 107.6853 -DE/DX = 0.0 ! ! A38 A(12,13,23) 109.4925 -DE/DX = 0.0 ! ! A39 A(14,13,19) 109.2793 -DE/DX = 0.0 ! ! A40 A(14,13,23) 111.6646 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.6691 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7306 -DE/DX = 0.0 ! ! A43 A(13,14,20) 109.2793 -DE/DX = 0.0 ! ! A44 A(13,14,22) 111.6648 -DE/DX = 0.0 ! ! A45 A(15,14,20) 107.6857 -DE/DX = 0.0 ! ! A46 A(15,14,22) 109.4919 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.6692 -DE/DX = 0.0 ! ! A48 A(2,15,10) 98.9702 -DE/DX = 0.0 ! ! A49 A(2,15,14) 93.7209 -DE/DX = 0.0 ! ! A50 A(2,15,21) 99.6535 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.251 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.2221 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.5326 -DE/DX = 0.0 ! ! A54 A(4,22,14) 123.5174 -DE/DX = 0.0 ! ! A55 A(4,23,13) 123.5157 -DE/DX = 0.0 ! ! D1 D(7,1,4,22) 148.661 -DE/DX = 0.0 ! ! D2 D(7,1,4,23) -148.6615 -DE/DX = 0.0 ! ! D3 D(8,1,4,22) -90.3191 -DE/DX = 0.0 ! ! D4 D(8,1,4,23) -27.6416 -DE/DX = 0.0 ! ! D5 D(9,1,4,22) 27.641 -DE/DX = 0.0 ! ! D6 D(9,1,4,23) 90.3184 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4374 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.379 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0589 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4377 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3785 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0585 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0003 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.678 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) -101.1744 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6783 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) -0.0005 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) 115.147 -DE/DX = 0.0 ! ! D19 D(15,2,3,6) 101.1743 -DE/DX = 0.0 ! ! D20 D(15,2,3,8) -115.1479 -DE/DX = 0.0 ! ! D21 D(15,2,3,12) -0.0004 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6574 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4477 -DE/DX = 0.0 ! ! D24 D(15,2,9,1) 109.4444 -DE/DX = 0.0 ! ! D25 D(3,2,15,10) -56.522 -DE/DX = 0.0 ! ! D26 D(3,2,15,14) 64.9022 -DE/DX = 0.0 ! ! D27 D(3,2,15,21) -178.4053 -DE/DX = 0.0 ! ! D28 D(5,2,15,10) 71.9773 -DE/DX = 0.0 ! ! D29 D(5,2,15,14) -166.5985 -DE/DX = 0.0 ! ! D30 D(5,2,15,21) -49.906 -DE/DX = 0.0 ! ! D31 D(9,2,15,10) -173.0767 -DE/DX = 0.0 ! ! D32 D(9,2,15,14) -51.6525 -DE/DX = 0.0 ! ! D33 D(9,2,15,21) 65.04 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6582 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4478 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) -109.4441 -DE/DX = 0.0 ! ! D37 D(2,3,12,11) 56.5231 -DE/DX = 0.0 ! ! D38 D(2,3,12,13) -64.9011 -DE/DX = 0.0 ! ! D39 D(2,3,12,18) 178.4061 -DE/DX = 0.0 ! ! D40 D(6,3,12,11) -71.9762 -DE/DX = 0.0 ! ! D41 D(6,3,12,13) 166.5996 -DE/DX = 0.0 ! ! D42 D(6,3,12,18) 49.9068 -DE/DX = 0.0 ! ! D43 D(8,3,12,11) 173.078 -DE/DX = 0.0 ! ! D44 D(8,3,12,13) 51.6539 -DE/DX = 0.0 ! ! D45 D(8,3,12,18) -65.039 -DE/DX = 0.0 ! ! D46 D(1,4,22,14) 72.6327 -DE/DX = 0.0 ! ! D47 D(23,4,22,14) -26.0342 -DE/DX = 0.0 ! ! D48 D(1,4,23,13) -72.6277 -DE/DX = 0.0 ! ! D49 D(22,4,23,13) 26.0361 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) 0.0004 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) -166.1615 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) 166.1624 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) 0.0005 -DE/DX = 0.0 ! ! D54 D(11,10,15,2) 65.2483 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) -34.43 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) 171.677 -DE/DX = 0.0 ! ! D57 D(16,10,15,2) -100.8414 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) 159.4803 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) 5.5873 -DE/DX = 0.0 ! ! D60 D(10,11,12,3) -65.2501 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) 34.4307 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) -171.6774 -DE/DX = 0.0 ! ! D63 D(17,11,12,3) 100.8394 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) -159.4798 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) -5.5879 -DE/DX = 0.0 ! ! D66 D(3,12,13,14) 70.0256 -DE/DX = 0.0 ! ! D67 D(3,12,13,19) -169.3561 -DE/DX = 0.0 ! ! D68 D(3,12,13,23) -54.9262 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) -32.615 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 88.0032 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -157.5668 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) 172.5754 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -66.8064 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 47.6235 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.0025 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 119.7042 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -123.7555 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -119.6988 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0029 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.5433 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 123.7612 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.5371 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) 0.0032 -DE/DX = 0.0 ! ! D84 D(12,13,23,4) 101.4831 -DE/DX = 0.0 ! ! D85 D(14,13,23,4) -24.0839 -DE/DX = 0.0 ! ! D86 D(19,13,23,4) -142.796 -DE/DX = 0.0 ! ! D87 D(13,14,15,2) -70.0279 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) 32.6112 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) -172.5782 -DE/DX = 0.0 ! ! D90 D(20,14,15,2) 169.3536 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -88.0073 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 66.8034 -DE/DX = 0.0 ! ! D93 D(22,14,15,2) 54.9237 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 157.5627 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -47.6266 -DE/DX = 0.0 ! ! D96 D(13,14,22,4) 24.0795 -DE/DX = 0.0 ! ! D97 D(15,14,22,4) -101.4872 -DE/DX = 0.0 ! ! 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04,0.00000066|||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 10 minutes 24.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 21:27:53 2018.