Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4148. 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. 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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-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex 2\No Imaginary\Exo \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; ------------ Exo_TS_B3LYP ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02349 -0.70285 -0.70272 C 2.02332 0.70348 -0.70239 C 1.09394 1.35483 0.10131 C 0.70304 0.77013 1.43462 C 0.70326 -0.77083 1.43427 C 1.09433 -1.35481 0.10072 H 2.61822 -1.24771 -1.42895 H 2.61795 1.24884 -1.42833 H 0.93454 2.42872 0.0088 H 1.42172 1.14181 2.19471 H 1.42205 -1.14264 2.1942 H 0.93506 -2.42865 0.00759 H -0.28804 -1.16093 1.74106 H -0.28837 1.15982 1.74157 C -2.3612 -0.00011 0.35925 C -0.62823 0.70058 -0.99614 C -0.62823 -0.70028 -0.99638 H -3.40326 -0.00012 0.01266 H -0.36827 1.41675 -1.75231 H -0.36804 -1.4163 -1.75259 H -2.21789 -0.00027 1.44743 O -1.69731 -1.16503 -0.19898 O -1.69743 1.16501 -0.19865 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms H21 and H13 Dist= 4.29D+00. Add virtual bond connecting atoms H21 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1444 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1101 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1086 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1446 calculate D2E/DX2 analytically ! ! R17 R(13,21) 2.2711 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.2705 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0976 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4009 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9436 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1481 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1544 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9428 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1489 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1543 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1851 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6852 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 95.6265 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 97.2421 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.034 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8079 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.9299 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.9052 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.5644 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.5914 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7647 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8073 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.5645 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.5911 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.9299 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.9057 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.765 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1869 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.686 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 95.6255 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8027 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 97.2357 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 98.0284 calculate D2E/DX2 analytically ! ! A31 A(5,13,21) 122.9727 calculate D2E/DX2 analytically ! ! A32 A(4,14,21) 122.9915 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.8997 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.2061 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.2064 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.7398 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.7406 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6718 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 107.7701 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 87.8494 calculate D2E/DX2 analytically ! ! A41 A(3,16,23) 102.631 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8397 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 109.2034 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 111.2041 calculate D2E/DX2 analytically ! ! A45 A(6,17,16) 107.7646 calculate D2E/DX2 analytically ! ! A46 A(6,17,20) 87.8288 calculate D2E/DX2 analytically ! ! A47 A(6,17,22) 102.6347 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.849 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 109.2055 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 111.2062 calculate D2E/DX2 analytically ! ! A51 A(13,21,14) 61.4606 calculate D2E/DX2 analytically ! ! A52 A(13,21,15) 103.8399 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 103.8468 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 107.4023 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 107.4024 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0036 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.1728 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.1665 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0028 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.2933 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.2666 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 66.461 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 154.6405 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.7996 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -103.6051 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.2982 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.2766 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -66.4639 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -154.6364 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.7888 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 103.6015 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.6239 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.5664 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.5446 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.5788 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -69.2309 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 45.6581 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 67.2269 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -171.5829 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) -56.6938 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 58.2711 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -75.2741 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 173.4716 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -63.1828 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 163.272 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) 52.0177 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -179.6031 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 46.8517 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -64.4026 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.2565 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.5415 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.2566 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0002 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.2018 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.5417 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.2019 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0001 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,21) 98.6471 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,21) -26.5542 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,21) -145.0937 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 33.6224 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -169.5666 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) -67.2236 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -87.5675 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 69.2434 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) 171.5864 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.5428 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -45.6463 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) 56.6967 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,21) 26.5415 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,21) -98.6592 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,21) 145.0812 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) -58.256 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,20) 75.2896 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,22) -173.4584 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) 63.1983 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,20) -163.2561 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,22) -52.0042 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,16) 179.6188 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,20) -46.8356 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,22) 64.4164 calculate D2E/DX2 analytically ! ! D68 D(5,13,21,14) -29.123 calculate D2E/DX2 analytically ! ! D69 D(5,13,21,15) 69.3066 calculate D2E/DX2 analytically ! ! D70 D(4,14,21,13) 29.1298 calculate D2E/DX2 analytically ! ! D71 D(4,14,21,15) -69.2882 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,13) 148.2391 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.2514 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,13) 26.1326 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) 89.6421 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,13) -89.6533 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) -26.1438 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 119.5195 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -113.8153 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) 3.2983 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -119.5229 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 113.8112 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) -3.3019 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,6) -0.0087 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) -103.5145 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,22) 110.7741 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,6) 103.5272 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0214 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) -145.69 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,6) -110.7889 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) 145.7053 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.0061 calculate D2E/DX2 analytically ! ! D93 D(3,16,23,15) -112.0668 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) 2.0908 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) 155.3145 calculate D2E/DX2 analytically ! ! D96 D(6,17,22,15) 112.073 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) -2.0811 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) -155.329 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 2.023486 -0.702847 -0.702723 2 6 0 2.023319 0.703481 -0.702392 3 6 0 1.093937 1.354832 0.101312 4 6 0 0.703038 0.770133 1.434616 5 6 0 0.703259 -0.770831 1.434274 6 6 0 1.094328 -1.354808 0.100716 7 1 0 2.618218 -1.247708 -1.428949 8 1 0 2.617950 1.248837 -1.428325 9 1 0 0.934537 2.428715 0.008795 10 1 0 1.421722 1.141813 2.194707 11 1 0 1.422053 -1.142644 2.194198 12 1 0 0.935064 -2.428651 0.007591 13 1 0 -0.288044 -1.160929 1.741056 14 1 0 -0.288374 1.159815 1.741572 15 6 0 -2.361202 -0.000114 0.359251 16 6 0 -0.628225 0.700578 -0.996135 17 6 0 -0.628229 -0.700281 -0.996384 18 1 0 -3.403261 -0.000118 0.012659 19 1 0 -0.368271 1.416746 -1.752306 20 1 0 -0.368038 -1.416303 -1.752591 21 1 0 -2.217894 -0.000267 1.447425 22 8 0 -1.697314 -1.165028 -0.198978 23 8 0 -1.697427 1.165008 -0.198651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406328 0.000000 3 C 2.396785 1.390665 0.000000 4 C 2.912297 2.512845 1.507440 0.000000 5 C 2.512842 2.912301 2.539264 1.540964 0.000000 6 C 1.390648 2.396781 2.709640 2.539246 1.507429 7 H 1.085350 2.165393 3.382062 3.992443 3.477431 8 H 2.165400 1.085347 2.161860 3.477424 3.992440 9 H 3.390980 2.160478 1.089584 2.199421 3.510352 10 H 3.487118 2.991193 2.129583 1.110131 2.180058 11 H 2.991203 3.487109 3.274938 2.180060 1.110133 12 H 2.160465 3.390962 3.787977 3.510336 2.199437 13 H 3.394859 3.845629 3.305705 2.192065 1.108591 14 H 3.845619 3.394867 2.153896 1.108590 2.192068 15 C 4.565864 4.565759 3.720268 3.337553 3.337754 16 C 3.014509 2.667767 2.144360 2.772300 3.137640 17 C 2.667927 3.014579 2.897289 3.137539 2.772352 18 H 5.518621 5.518525 4.697716 4.413269 4.413445 19 H 3.363748 2.707539 2.361734 3.423782 4.010980 20 H 2.707513 3.363776 3.640538 4.010735 3.423510 21 H 4.806876 4.806752 3.823158 3.020848 3.021105 22 O 3.783084 4.193788 3.772393 3.489293 2.930129 23 O 4.193825 3.782950 2.813845 2.930140 3.489586 6 7 8 9 10 6 C 0.000000 7 H 2.161848 0.000000 8 H 3.382064 2.496545 0.000000 9 H 3.788011 4.291617 2.508247 0.000000 10 H 3.274920 4.502477 3.816907 2.582959 0.000000 11 H 2.129574 3.816942 4.502446 4.215242 2.284457 12 H 1.089576 2.508243 4.291606 4.857366 4.215273 13 H 2.153893 4.301491 4.929173 4.169050 2.903742 14 H 3.305692 4.929163 4.301499 2.471464 1.769204 15 C 3.720581 5.435878 5.435739 4.109005 4.356996 16 C 2.897392 3.810845 3.320396 2.537433 3.818173 17 C 2.144583 3.320573 3.810946 3.639126 4.216476 18 H 4.698004 6.316085 6.315956 4.971492 5.417176 19 H 3.640659 4.015344 3.008434 2.413062 4.342646 20 H 2.361576 3.008470 4.015500 4.425307 5.032729 21 H 3.823509 5.763473 5.763296 4.231717 3.887105 22 O 2.814089 4.488149 5.095051 4.459237 4.558468 23 O 3.772663 5.095059 4.487940 2.926982 3.931640 11 12 13 14 15 11 H 0.000000 12 H 2.583065 0.000000 13 H 1.769210 2.471439 0.000000 14 H 2.903747 4.169002 2.320744 0.000000 15 C 4.357227 4.109358 2.748611 2.748247 0.000000 16 C 4.216555 3.639150 3.327634 2.796683 2.308950 17 C 3.818266 2.537541 2.796695 3.327441 2.308934 18 H 5.417392 4.971807 3.746921 3.746613 1.098186 19 H 5.032955 4.425268 4.342168 3.504223 3.230780 20 H 4.342402 2.412709 3.503881 4.341878 3.230816 21 H 3.887404 4.232176 2.271052 2.270542 1.097570 22 O 3.931697 2.927256 2.397872 3.340021 1.452374 23 O 4.558743 4.459476 3.340480 2.397900 1.452364 16 17 18 19 20 16 C 0.000000 17 C 1.400859 0.000000 18 H 3.034710 3.034666 0.000000 19 H 1.073437 2.262918 3.785996 0.000000 20 H 2.262987 1.073423 3.786062 2.833049 0.000000 21 H 2.998202 2.998209 1.861088 3.958195 3.958185 22 O 2.293228 1.412370 2.076550 3.293135 2.060055 23 O 1.412398 2.293222 2.076545 2.060066 3.293201 21 22 23 21 H 0.000000 22 O 2.082862 0.000000 23 O 2.082863 2.330036 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 2.023486 -0.702847 -0.702723 2 6 0 2.023319 0.703481 -0.702392 3 6 0 1.093937 1.354832 0.101312 4 6 0 0.703038 0.770133 1.434616 5 6 0 0.703259 -0.770831 1.434274 6 6 0 1.094328 -1.354808 0.100716 7 1 0 2.618218 -1.247708 -1.428949 8 1 0 2.617950 1.248837 -1.428325 9 1 0 0.934537 2.428715 0.008795 10 1 0 1.421722 1.141813 2.194707 11 1 0 1.422053 -1.142644 2.194198 12 1 0 0.935064 -2.428651 0.007591 13 1 0 -0.288044 -1.160929 1.741056 14 1 0 -0.288374 1.159815 1.741572 15 6 0 -2.361202 -0.000114 0.359251 16 6 0 -0.628225 0.700578 -0.996135 17 6 0 -0.628229 -0.700281 -0.996384 18 1 0 -3.403261 -0.000118 0.012659 19 1 0 -0.368271 1.416746 -1.752306 20 1 0 -0.368038 -1.416303 -1.752591 21 1 0 -2.217894 -0.000267 1.447425 22 8 0 -1.697314 -1.165028 -0.198978 23 8 0 -1.697427 1.165008 -0.198651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999957 1.0978214 1.0232116 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823834165088 -1.328189036174 -1.327954247734 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.823834165088 -1.328189036174 -1.327954247734 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.823834165088 -1.328189036174 -1.327954247734 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823834165088 -1.328189036174 -1.327954247734 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.823518998292 1.329385736885 -1.327328748384 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 3.823518998292 1.329385736885 -1.327328748384 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 3.823518998292 1.329385736885 -1.327328748384 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.823518998292 1.329385736885 -1.327328748384 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.067241738812 2.560261019153 0.191451703521 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.067241738812 2.560261019153 0.191451703521 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.067241738812 2.560261019153 0.191451703521 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.067241738812 2.560261019153 0.191451703521 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.328549509626 1.455340155019 2.711031115401 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.328549509626 1.455340155019 2.711031115401 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.328549509626 1.455340155019 2.711031115401 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.328549509626 1.455340155019 2.711031115401 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.328966681666 -1.456659785683 2.710384829064 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 C5 Shell 18 SP 3 bf 62 - 65 1.328966681666 -1.456659785683 2.710384829064 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 C5 Shell 19 SP 1 bf 66 - 69 1.328966681666 -1.456659785683 2.710384829064 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.328966681666 -1.456659785683 2.710384829064 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.067979817374 -2.560216499675 0.190325426745 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.067979817374 -2.560216499675 0.190325426745 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.067979817374 -2.560216499675 0.190325426745 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.067979817374 -2.560216499675 0.190325426745 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.947714605809 -2.357827283210 -2.700322498315 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.947714605809 -2.357827283210 -2.700322498315 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.947208900305 2.359959045294 -2.699143309208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.947208900305 2.359959045294 -2.699143309208 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.766019712012 4.589605835232 0.016619910884 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.766019712012 4.589605835232 0.016619910884 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.686665556046 2.157713350749 4.147394941473 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.686665556046 2.157713350749 4.147394941473 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.687290377255 -2.159284741703 4.146433070871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.687290377255 -2.159284741703 4.146433070871 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.767014155776 -4.589485632114 0.014344680620 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.767014155776 -4.589485632114 0.014344680620 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.544324618843 -2.193837876401 3.290118791563 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.544324618843 -2.193837876401 3.290118791563 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.544947539554 2.191732708235 3.291093890248 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.544947539554 2.191732708235 3.291093890248 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.462025124456 -0.000214820038 0.678885772511 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.462025124456 -0.000214820038 0.678885772511 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.462025124456 -0.000214820038 0.678885772511 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.462025124456 -0.000214820038 0.678885772511 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.187172991866 1.323900649032 -1.882422571836 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.187172991866 1.323900649032 -1.882422571836 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.187172991866 1.323900649032 -1.882422571836 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.187172991866 1.323900649032 -1.882422571836 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.187180966615 -1.323339211755 -1.882893113644 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.187180966615 -1.323339211755 -1.882893113644 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.187180966615 -1.323339211755 -1.882893113644 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.187180966615 -1.323339211755 -1.882893113644 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.431231248765 -0.000222069608 0.023921812662 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.431231248765 -0.000222069608 0.023921812662 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.695930912123 2.677261957001 -3.311378671467 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.695930912123 2.677261957001 -3.311378671467 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.695491446924 -2.676424774114 -3.311917243415 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.695491446924 -2.676424774114 -3.311917243415 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.191212251849 -0.000503990678 2.735236617438 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.191212251849 -0.000503990678 2.735236617438 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.207458967351 -2.201583445478 -0.376014156924 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.207458967351 -2.201583445478 -0.376014156924 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.207458967351 -2.201583445478 -0.376014156924 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.207458967351 -2.201583445478 -0.376014156924 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.207671814733 2.201546474320 -0.375396216478 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.207671814733 2.201546474320 -0.375396216478 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.207671814733 2.201546474320 -0.375396216478 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.207671814733 2.201546474320 -0.375396216478 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4926858844 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=164757679. 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) = -500.481866414 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 62 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.33D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.78D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 394 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17043 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18032 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73232 -0.64131 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08054 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14638 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20307 0.22879 0.23536 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54441 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63675 0.64621 0.67782 Alpha virt. eigenvalues -- 0.68826 0.70862 0.72265 0.74505 0.77136 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80765 0.81616 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85169 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89389 0.89601 0.91403 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00793 1.01480 1.02673 Alpha virt. eigenvalues -- 1.03803 1.09772 1.09868 1.12961 1.18741 Alpha virt. eigenvalues -- 1.18868 1.22327 1.23679 1.28179 1.29233 Alpha virt. eigenvalues -- 1.37839 1.37968 1.42830 1.44450 1.45095 Alpha virt. eigenvalues -- 1.48262 1.50281 1.51871 1.53107 1.62218 Alpha virt. eigenvalues -- 1.64706 1.66555 1.71393 1.73664 1.77195 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85592 1.86277 1.89937 Alpha virt. eigenvalues -- 1.91560 1.93144 1.96922 1.98777 1.99396 Alpha virt. eigenvalues -- 2.00543 2.02753 2.03240 2.05749 2.10420 Alpha virt. eigenvalues -- 2.12865 2.15876 2.16377 2.21808 2.24017 Alpha virt. eigenvalues -- 2.25827 2.27021 2.30434 2.31428 2.32077 Alpha virt. eigenvalues -- 2.38541 2.40983 2.41150 2.44515 2.45769 Alpha virt. eigenvalues -- 2.48409 2.52542 2.54764 2.59561 2.62920 Alpha virt. eigenvalues -- 2.67332 2.69128 2.69857 2.70413 2.73701 Alpha virt. eigenvalues -- 2.75652 2.83399 2.84917 2.85996 2.94540 Alpha virt. eigenvalues -- 3.11851 3.14239 4.01453 4.14536 4.14963 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37385 4.41239 4.46802 Alpha virt. eigenvalues -- 4.51208 4.67790 4.94103 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 2 2S 0.00013 0.00000 -0.00008 -0.00017 -0.00011 3 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 4 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 5 2PZ -0.00002 -0.00001 0.00001 0.00001 -0.00003 6 3S -0.00142 0.00019 0.00029 0.00047 -0.00133 7 3PX 0.00058 -0.00013 -0.00030 -0.00004 0.00070 8 3PY -0.00009 0.00023 0.00026 -0.00012 -0.00044 9 3PZ -0.00036 0.00012 0.00022 -0.00007 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 12 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 13 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 14 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 17 2S -0.00005 0.00012 -0.00008 -0.00018 0.00011 18 2PX 0.00000 0.00001 0.00001 0.00007 -0.00004 19 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 20 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 21 3S 0.00070 -0.00125 0.00029 0.00046 0.00133 22 3PX -0.00033 0.00049 -0.00030 -0.00004 -0.00070 23 3PY -0.00024 0.00000 -0.00026 0.00012 -0.00044 24 3PZ 0.00024 -0.00029 0.00022 -0.00008 0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 26 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 27 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 28 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 29 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 32 2S 0.00006 -0.00014 0.00018 -0.00047 0.00108 33 2PX 0.00000 -0.00005 -0.00003 0.00004 0.00002 34 2PY 0.00001 0.00000 -0.00006 0.00007 -0.00013 35 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 36 3S -0.00074 0.00120 -0.00118 0.00190 -0.00513 37 3PX 0.00005 0.00025 0.00025 -0.00103 0.00110 38 3PY 0.00035 -0.00054 0.00082 -0.00045 0.00183 39 3PZ -0.00010 -0.00034 -0.00040 -0.00009 0.00005 40 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 43 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 44 4XZ 0.00002 -0.00001 0.00004 0.00010 -0.00015 45 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 46 4 C 1S -0.00002 0.00000 -0.00004 -0.00011 0.00015 47 2S -0.00009 0.00000 -0.00010 -0.00016 0.00035 48 2PX 0.00004 -0.00003 0.00009 0.00013 -0.00014 49 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 50 2PZ 0.00002 -0.00006 0.00002 0.00021 -0.00029 51 3S 0.00075 -0.00008 0.00078 -0.00016 -0.00023 52 3PX -0.00011 -0.00006 -0.00010 -0.00062 0.00159 53 3PY -0.00024 0.00031 -0.00001 -0.00021 0.00098 54 3PZ -0.00042 0.00043 -0.00057 -0.00027 0.00039 55 4XX -0.00003 0.00003 -0.00006 -0.00007 0.00011 56 4YY -0.00002 0.00001 -0.00005 -0.00011 0.00012 57 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 0.00017 58 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 59 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 60 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 61 5 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 62 2S 0.00004 -0.00008 -0.00010 -0.00016 -0.00035 63 2PX -0.00005 0.00002 0.00009 0.00013 0.00014 64 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 65 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 66 3S -0.00034 0.00067 0.00078 -0.00016 0.00023 67 3PX -0.00002 -0.00012 -0.00010 -0.00061 -0.00159 68 3PY -0.00037 0.00011 0.00001 0.00020 0.00098 69 3PZ 0.00055 -0.00023 -0.00057 -0.00026 -0.00039 70 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 71 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 72 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 73 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 74 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 75 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 76 6 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 77 2S -0.00015 0.00001 0.00018 -0.00046 -0.00109 78 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 79 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 80 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 81 3S 0.00138 -0.00025 -0.00117 0.00185 0.00515 82 3PX 0.00022 0.00014 0.00025 -0.00102 -0.00111 83 3PY 0.00063 -0.00013 -0.00082 0.00044 0.00184 84 3PZ -0.00027 -0.00022 -0.00040 -0.00009 -0.00005 85 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 86 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 87 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 88 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 89 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 90 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 91 7 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 92 2S -0.00010 0.00007 0.00014 -0.00020 -0.00037 93 8 H 1S 0.00001 0.00002 0.00003 0.00002 0.00003 94 2S 0.00011 -0.00007 0.00014 -0.00020 0.00037 95 9 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 96 2S -0.00007 0.00011 -0.00027 -0.00006 -0.00003 97 10 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 98 2S 0.00013 -0.00015 0.00018 0.00052 -0.00087 99 11 H 1S -0.00004 0.00000 0.00002 0.00005 0.00012 100 2S -0.00018 0.00006 0.00017 0.00052 0.00088 101 12 H 1S 0.00002 0.00001 -0.00001 -0.00008 -0.00010 102 2S 0.00013 -0.00002 -0.00027 -0.00006 0.00002 103 13 H 1S 0.00011 -0.00003 -0.00008 -0.00003 -0.00016 104 2S -0.00046 -0.00010 0.00006 -0.00040 -0.00043 105 14 H 1S -0.00007 0.00009 -0.00008 -0.00003 0.00016 106 2S 0.00007 -0.00047 0.00006 -0.00040 0.00042 107 15 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 108 2S 0.00015 0.00022 0.04855 -0.00060 0.00000 109 2PX 0.00010 0.00014 0.00076 0.00005 0.00000 110 2PY -0.00032 0.00022 0.00000 0.00000 0.00013 111 2PZ -0.00010 -0.00014 -0.00052 -0.00005 0.00000 112 3S -0.00157 -0.00229 -0.01409 0.00255 0.00001 113 3PX -0.00028 -0.00041 -0.00091 0.00117 0.00000 114 3PY 0.00086 -0.00059 0.00000 0.00000 0.00010 115 3PZ 0.00026 0.00039 0.00027 -0.00089 0.00000 116 4XX 0.00008 0.00011 -0.00870 0.00008 0.00000 117 4YY 0.00025 0.00036 -0.00878 -0.00001 0.00000 118 4ZZ 0.00006 0.00009 -0.00871 -0.00004 0.00000 119 4XY -0.00015 0.00010 0.00000 0.00000 0.00000 120 4XZ -0.00007 -0.00010 0.00003 -0.00022 0.00000 121 4YZ 0.00014 -0.00010 0.00000 0.00000 0.00002 122 16 C 1S 0.00000 0.00001 -0.00014 0.70514 -0.69939 123 2S 0.00003 0.00027 -0.00042 0.03486 -0.03577 124 2PX 0.00009 -0.00024 -0.00001 -0.00033 0.00027 125 2PY -0.00001 0.00015 0.00013 0.00018 0.00017 126 2PZ -0.00005 0.00018 0.00001 0.00059 -0.00071 127 3S 0.00055 -0.00209 0.00097 -0.00805 0.02198 128 3PX -0.00055 0.00089 -0.00065 -0.00011 -0.00052 129 3PY 0.00012 -0.00070 -0.00051 -0.00063 -0.00572 130 3PZ 0.00051 -0.00075 0.00076 -0.00114 0.00433 131 4XX -0.00006 0.00013 0.00006 -0.00639 0.00604 132 4YY -0.00011 0.00008 -0.00004 -0.00641 0.00569 133 4ZZ -0.00004 0.00006 -0.00005 -0.00634 0.00593 134 4XY 0.00000 -0.00009 0.00004 -0.00008 -0.00006 135 4XZ 0.00004 -0.00009 -0.00016 -0.00016 0.00012 136 4YZ 0.00001 0.00008 0.00000 -0.00011 0.00002 137 17 C 1S 0.00001 0.00000 -0.00014 0.69901 0.70551 138 2S 0.00024 0.00012 -0.00042 0.03455 0.03607 139 2PX -0.00026 -0.00001 -0.00001 -0.00033 -0.00027 140 2PY -0.00014 -0.00004 -0.00013 -0.00018 0.00017 141 2PZ 0.00019 0.00002 0.00001 0.00059 0.00072 142 3S -0.00215 -0.00025 0.00097 -0.00785 -0.02205 143 3PX 0.00103 -0.00019 -0.00065 -0.00011 0.00052 144 3PY 0.00070 0.00014 0.00051 0.00069 -0.00572 145 3PZ -0.00088 0.00020 0.00076 -0.00110 -0.00435 146 4XX 0.00014 0.00000 0.00006 -0.00633 -0.00609 147 4YY 0.00011 -0.00008 -0.00004 -0.00636 -0.00574 148 4ZZ 0.00007 -0.00001 -0.00005 -0.00628 -0.00599 149 4XY 0.00008 0.00004 -0.00004 0.00008 -0.00005 150 4XZ -0.00009 0.00000 -0.00016 -0.00016 -0.00012 151 4YZ -0.00007 -0.00004 0.00000 0.00011 0.00002 152 18 H 1S 0.00010 0.00014 -0.00018 -0.00010 0.00000 153 2S 0.00006 0.00009 0.00246 0.00002 0.00000 154 19 H 1S 0.00003 0.00013 0.00006 -0.00022 0.00016 155 2S 0.00007 0.00009 0.00033 0.00146 -0.00017 156 20 H 1S 0.00011 0.00007 0.00006 -0.00022 -0.00016 157 2S 0.00006 0.00010 0.00033 0.00145 0.00018 158 21 H 1S 0.00007 0.00010 -0.00008 -0.00011 0.00000 159 2S 0.00013 0.00018 0.00274 0.00000 0.00000 160 22 O 1S 0.97556 0.18372 -0.00008 -0.00005 -0.00016 161 2S 0.02526 0.00483 -0.00007 -0.00002 -0.00050 162 2PX 0.00020 0.00004 0.00008 -0.00008 -0.00004 163 2PY 0.00085 0.00015 0.00000 0.00003 -0.00003 164 2PZ -0.00014 -0.00001 -0.00006 0.00006 0.00002 165 3S 0.01287 0.00224 0.00167 0.00068 0.00466 166 3PX 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188 4XZ 0.00382 189 4YZ 0.00628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926660 0.551180 -0.044480 -0.030725 -0.021562 0.511370 2 C 0.551180 4.926742 0.511328 -0.021556 -0.030721 -0.044492 3 C -0.044480 0.511328 5.029706 0.375284 -0.035365 -0.023854 4 C -0.030725 -0.021556 0.375284 5.061536 0.339178 -0.035368 5 C -0.021562 -0.030721 -0.035365 0.339178 5.061502 0.375296 6 C 0.511370 -0.044492 -0.023854 -0.035368 0.375296 5.029724 7 H 0.368704 -0.050674 0.006255 -0.000188 0.005456 -0.053715 8 H -0.050671 0.368705 -0.053715 0.005456 -0.000188 0.006255 9 H 0.007152 -0.041427 0.363145 -0.050002 0.005444 0.000206 10 H 0.002114 -0.006114 -0.038343 0.372518 -0.032921 0.002048 11 H -0.006114 0.002114 0.002049 -0.032924 0.372523 -0.038351 12 H -0.041431 0.007152 0.000206 0.005445 -0.050001 0.363145 13 H 0.003918 0.000943 0.001753 -0.030481 0.352026 -0.034004 14 H 0.000943 0.003919 -0.034009 0.352022 -0.030486 0.001753 15 C -0.000148 -0.000148 0.000315 -0.000422 -0.000422 0.000315 16 C -0.033000 -0.034474 0.159175 -0.009660 -0.018633 -0.011949 17 C -0.034435 -0.033003 -0.011954 -0.018639 -0.009653 0.159133 18 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 19 H 0.002519 -0.006345 -0.031328 0.001369 0.000292 0.001796 20 H -0.006345 0.002520 0.001796 0.000292 0.001367 -0.031320 21 H -0.000070 -0.000070 0.000910 0.000554 0.000554 0.000909 22 O 0.001071 0.000993 -0.000632 0.001088 -0.007163 -0.021071 23 O 0.000993 0.001073 -0.021081 -0.007162 0.001086 -0.000631 7 8 9 10 11 12 1 C 0.368704 -0.050671 0.007152 0.002114 -0.006114 -0.041431 2 C -0.050674 0.368705 -0.041427 -0.006114 0.002114 0.007152 3 C 0.006255 -0.053715 0.363145 -0.038343 0.002049 0.000206 4 C -0.000188 0.005456 -0.050002 0.372518 -0.032924 0.005445 5 C 0.005456 -0.000188 0.005444 -0.032921 0.372523 -0.050001 6 C -0.053715 0.006255 0.000206 0.002048 -0.038351 0.363145 7 H 0.622241 -0.007451 -0.000136 0.000006 -0.000043 -0.007466 8 H -0.007451 0.622237 -0.007466 -0.000043 0.000006 -0.000136 9 H -0.000136 -0.007466 0.610277 -0.000811 -0.000125 -0.000004 10 H 0.000006 -0.000043 -0.000811 0.604323 -0.013180 -0.000125 11 H -0.000043 0.000006 -0.000125 -0.013180 0.604333 -0.000810 12 H -0.007466 -0.000136 -0.000004 -0.000125 -0.000810 0.610283 13 H -0.000192 0.000016 -0.000175 0.004662 -0.040774 -0.000703 14 H 0.000016 -0.000192 -0.000703 -0.040772 0.004663 -0.000175 15 C 0.000000 0.000000 -0.000094 -0.000022 -0.000022 -0.000094 16 C -0.000001 0.001182 -0.014277 0.002675 0.000377 0.001869 17 C 0.001183 -0.000002 0.001870 0.000377 0.002674 -0.014276 18 H 0.000000 0.000000 0.000001 -0.000002 -0.000002 0.000001 19 H 0.000003 0.000553 -0.001370 -0.000098 0.000006 -0.000049 20 H 0.000552 0.000003 -0.000049 0.000006 -0.000098 -0.001370 21 H 0.000000 0.000000 0.000011 0.000047 0.000047 0.000011 22 O -0.000032 0.000002 -0.000023 -0.000035 0.000097 0.001399 23 O 0.000002 -0.000032 0.001400 0.000097 -0.000035 -0.000023 13 14 15 16 17 18 1 C 0.003918 0.000943 -0.000148 -0.033000 -0.034435 0.000013 2 C 0.000943 0.003919 -0.000148 -0.034474 -0.033003 0.000013 3 C 0.001753 -0.034009 0.000315 0.159175 -0.011954 -0.000132 4 C -0.030481 0.352022 -0.000422 -0.009660 -0.018639 0.000098 5 C 0.352026 -0.030486 -0.000422 -0.018633 -0.009653 0.000098 6 C -0.034004 0.001753 0.000315 -0.011949 0.159133 -0.000132 7 H -0.000192 0.000016 0.000000 -0.000001 0.001183 0.000000 8 H 0.000016 -0.000192 0.000000 0.001182 -0.000002 0.000000 9 H -0.000175 -0.000703 -0.000094 -0.014277 0.001870 0.000001 10 H 0.004662 -0.040772 -0.000022 0.002675 0.000377 -0.000002 11 H -0.040774 0.004663 -0.000022 0.000377 0.002674 -0.000002 12 H -0.000703 -0.000175 -0.000094 0.001869 -0.014276 0.000001 13 H 0.608704 -0.014025 -0.000779 0.001400 -0.012452 0.000316 14 H -0.014025 0.608721 -0.000780 -0.012449 0.001400 0.000316 15 C -0.000779 -0.000780 4.680561 -0.052127 -0.052126 0.364837 16 C 0.001400 -0.012449 -0.052127 4.956502 0.452949 0.003055 17 C -0.012452 0.001400 -0.052126 0.452949 4.956468 0.003053 18 H 0.000316 0.000316 0.364837 0.003055 0.003053 0.610333 19 H -0.000069 0.000686 0.005572 0.382444 -0.039913 0.000111 20 H 0.000686 -0.000069 0.005572 -0.039911 0.382448 0.000111 21 H -0.001633 -0.001634 0.357215 0.005197 0.005199 -0.062048 22 O 0.016353 -0.000047 0.246434 -0.032251 0.209185 -0.037513 23 O -0.000046 0.016351 0.246443 0.209165 -0.032245 -0.037514 19 20 21 22 23 1 C 0.002519 -0.006345 -0.000070 0.001071 0.000993 2 C -0.006345 0.002520 -0.000070 0.000993 0.001073 3 C -0.031328 0.001796 0.000910 -0.000632 -0.021081 4 C 0.001369 0.000292 0.000554 0.001088 -0.007162 5 C 0.000292 0.001367 0.000554 -0.007163 0.001086 6 C 0.001796 -0.031320 0.000909 -0.021071 -0.000631 7 H 0.000003 0.000552 0.000000 -0.000032 0.000002 8 H 0.000553 0.000003 0.000000 0.000002 -0.000032 9 H -0.001370 -0.000049 0.000011 -0.000023 0.001400 10 H -0.000098 0.000006 0.000047 -0.000035 0.000097 11 H 0.000006 -0.000098 0.000047 0.000097 -0.000035 12 H -0.000049 -0.001370 0.000011 0.001399 -0.000023 13 H -0.000069 0.000686 -0.001633 0.016353 -0.000046 14 H 0.000686 -0.000069 -0.001634 -0.000047 0.016351 15 C 0.005572 0.005572 0.357215 0.246434 0.246443 16 C 0.382444 -0.039911 0.005197 -0.032251 0.209165 17 C -0.039913 0.382448 0.005199 0.209185 -0.032245 18 H 0.000111 0.000111 -0.062048 -0.037513 -0.037514 19 H 0.551280 -0.001044 -0.000368 0.002415 -0.037956 20 H -0.001044 0.551252 -0.000368 -0.037956 0.002415 21 H -0.000368 -0.000368 0.641561 -0.047749 -0.047753 22 O 0.002415 -0.037956 -0.047749 8.238471 -0.040238 23 O -0.037956 0.002415 -0.047753 -0.040238 8.238506 Mulliken charges: 1 1 C -0.107659 2 C -0.107658 3 C -0.157028 4 C -0.277713 5 C -0.277706 6 C -0.157064 7 H 0.115480 8 H 0.115480 9 H 0.127156 10 H 0.143591 11 H 0.143588 12 H 0.127152 13 H 0.144557 14 H 0.144550 15 C 0.199919 16 C 0.082741 17 C 0.082757 18 H 0.154990 19 H 0.169494 20 H 0.169508 21 H 0.149477 22 O -0.492799 23 O -0.492814 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007821 2 C 0.007822 3 C -0.029872 4 C 0.010428 5 C 0.010439 6 C -0.029911 15 C 0.504386 16 C 0.252235 17 C 0.252265 22 O -0.492799 23 O -0.492814 APT charges: 1 1 C -0.484318 2 C -0.484353 3 C -0.592982 4 C -0.861203 5 C -0.861247 6 C -0.592932 7 H 0.584571 8 H 0.584570 9 H 0.460259 10 H 0.546140 11 H 0.546143 12 H 0.460235 13 H 0.334953 14 H 0.334938 15 C -0.539820 16 C -0.365302 17 C -0.365242 18 H 0.630677 19 H 0.518039 20 H 0.518004 21 H 0.319832 22 O -0.345467 23 O -0.345493 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100253 2 C 0.100217 3 C -0.132723 4 C 0.019875 5 C 0.019848 6 C -0.132697 15 C 0.410688 16 C 0.152737 17 C 0.152762 22 O -0.345467 23 O -0.345493 Electronic spatial extent (au): = 1390.8344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3097 Y= -0.0001 Z= -0.2094 Tot= 0.3738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8590 YY= -66.1587 ZZ= -61.7277 XY= 0.0006 XZ= -2.6012 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2772 YY= -1.5769 ZZ= 2.8541 XY= 0.0006 XZ= -2.6012 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8739 YYY= 0.0028 ZZZ= -2.9535 XYY= 5.2698 XXY= -0.0020 XXZ= 1.4981 XZZ= -3.9429 YZZ= -0.0009 YYZ= -5.0897 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5600 YYYY= -454.7163 ZZZZ= -407.1641 XXXY= 0.0073 XXXZ= -19.5325 YYYX= 0.0017 YYYZ= 0.0013 ZZZX= 0.3771 ZZZY= 0.0042 XXYY= -253.5420 XXZZ= -216.4318 YYZZ= -137.9530 XXYZ= -0.0045 YYXZ= -3.5023 ZZXY= -0.0016 N-N= 6.604926858844D+02 E-N=-2.486039324473D+03 KE= 4.958094866794D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170433 29.026866 2 O -19.170423 29.026933 3 O -10.293248 15.889667 4 O -10.241239 15.882510 5 O -10.240711 15.893946 6 O -10.188204 15.891497 7 O -10.188179 15.884989 8 O -10.180513 15.882655 9 O -10.180316 15.889292 10 O -10.166794 15.876189 11 O -10.166282 15.886106 12 O -1.088067 2.283551 13 O -0.999376 2.767635 14 O -0.835087 1.394712 15 O -0.760560 1.677505 16 O -0.734139 1.497513 17 O -0.732316 1.513689 18 O -0.641311 1.900748 19 O -0.612374 1.610754 20 O -0.599431 1.542503 21 O -0.587123 1.401545 22 O -0.527541 1.247094 23 O -0.511452 1.103848 24 O -0.493562 1.049601 25 O -0.470952 1.359501 26 O -0.443151 1.027559 27 O -0.442919 1.608654 28 O -0.434986 1.690280 29 O -0.406478 1.392598 30 O -0.399568 1.219026 31 O -0.388391 1.811790 32 O -0.385882 1.223168 33 O -0.372181 1.422888 34 O -0.355792 1.385178 35 O -0.347151 2.473749 36 O -0.324463 1.482147 37 O -0.317522 1.405704 38 O -0.313659 1.774274 39 O -0.279436 1.502761 40 O -0.202604 1.352115 41 O -0.183877 1.752001 42 V 0.000732 1.510777 43 V 0.017748 1.637755 44 V 0.080537 0.954820 45 V 0.107050 1.041355 46 V 0.113914 1.991137 47 V 0.120977 0.961710 48 V 0.125972 1.514337 49 V 0.132778 1.334303 50 V 0.144519 1.273821 51 V 0.146384 1.254106 52 V 0.164482 1.925179 53 V 0.168396 1.646399 54 V 0.175841 1.299207 55 V 0.191584 1.262890 56 V 0.192286 1.997886 57 V 0.203072 1.233071 58 V 0.228794 1.228668 59 V 0.235364 1.167264 60 V 0.242940 1.427305 61 V 0.252966 1.464738 62 V 0.309577 1.689208 63 V 0.313849 1.508014 64 V 0.327894 1.919387 65 V 0.358487 2.545137 66 V 0.437468 1.981442 67 V 0.471550 1.808788 68 V 0.475910 1.813598 69 V 0.493251 1.677282 70 V 0.513320 2.067381 71 V 0.522670 1.954808 72 V 0.542362 2.475901 73 V 0.544411 1.920429 74 V 0.552828 1.952147 75 V 0.561829 2.277134 76 V 0.574673 2.142367 77 V 0.605501 2.269708 78 V 0.618995 1.980507 79 V 0.636750 1.989837 80 V 0.646209 2.490531 81 V 0.677818 2.473496 82 V 0.688259 2.500817 83 V 0.708618 2.479235 84 V 0.722645 2.480989 85 V 0.745055 2.569197 86 V 0.771365 2.527094 87 V 0.778582 2.228274 88 V 0.801056 2.668595 89 V 0.807652 2.458890 90 V 0.816162 2.574877 91 V 0.834040 2.514493 92 V 0.850863 2.703635 93 V 0.851692 2.261265 94 V 0.856986 2.778664 95 V 0.881763 2.805968 96 V 0.882717 2.627045 97 V 0.888646 2.727815 98 V 0.893894 2.460903 99 V 0.896012 2.577730 100 V 0.914026 2.683254 101 V 0.924715 2.584105 102 V 0.941918 2.582501 103 V 0.952611 2.695490 104 V 1.007932 2.239690 105 V 1.014795 2.432148 106 V 1.026728 2.835677 107 V 1.038027 2.336658 108 V 1.097720 3.176182 109 V 1.098685 2.941662 110 V 1.129614 2.461188 111 V 1.187411 2.701487 112 V 1.188679 3.037269 113 V 1.223273 2.411614 114 V 1.236787 2.496547 115 V 1.281791 2.619706 116 V 1.292326 2.575543 117 V 1.378386 2.658474 118 V 1.379679 2.833305 119 V 1.428297 2.612283 120 V 1.444497 2.590176 121 V 1.450953 2.632975 122 V 1.482618 2.611983 123 V 1.502814 2.854198 124 V 1.518706 2.815125 125 V 1.531069 2.760527 126 V 1.622180 2.793564 127 V 1.647061 2.764971 128 V 1.665553 2.877717 129 V 1.713928 2.911227 130 V 1.736641 2.905688 131 V 1.771951 2.929413 132 V 1.775580 3.074890 133 V 1.795631 3.099252 134 V 1.855924 3.224018 135 V 1.862768 3.107637 136 V 1.899371 3.317185 137 V 1.915604 3.229703 138 V 1.931444 3.860407 139 V 1.969224 3.391540 140 V 1.987772 3.402546 141 V 1.993964 3.617063 142 V 2.005427 3.415684 143 V 2.027532 3.666080 144 V 2.032399 3.533144 145 V 2.057487 3.452241 146 V 2.104196 3.470939 147 V 2.128653 3.541061 148 V 2.158762 3.709505 149 V 2.163772 3.695675 150 V 2.218079 3.479273 151 V 2.240173 3.498123 152 V 2.258272 3.596329 153 V 2.270210 3.522946 154 V 2.304337 3.965525 155 V 2.314281 3.629603 156 V 2.320771 3.612442 157 V 2.385413 3.744561 158 V 2.409834 3.825998 159 V 2.411497 3.714479 160 V 2.445150 3.898513 161 V 2.457688 3.856374 162 V 2.484085 3.901005 163 V 2.525417 3.951401 164 V 2.547642 4.030186 165 V 2.595615 4.300089 166 V 2.629202 4.423028 167 V 2.673324 4.227656 168 V 2.691278 4.250991 169 V 2.698571 4.367727 170 V 2.704129 4.335353 171 V 2.737007 4.261331 172 V 2.756522 4.301562 173 V 2.833994 4.415623 174 V 2.849166 4.641471 175 V 2.859964 4.635468 176 V 2.945397 4.770604 177 V 3.118512 4.888322 178 V 3.142388 4.867288 179 V 4.014534 10.856213 180 V 4.145362 10.684708 181 V 4.149630 10.153394 182 V 4.251758 10.325493 183 V 4.276324 10.302991 184 V 4.373848 10.565006 185 V 4.412389 10.414667 186 V 4.468020 10.422338 187 V 4.512077 10.458698 188 V 4.677904 10.784213 189 V 4.941026 11.865121 Total kinetic energy from orbitals= 4.958094866794D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.523 0.005 175.143 -1.189 0.007 128.427 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 0.018772295 0.018692886 0.000420767 2 6 0.018779619 -0.018684999 0.000420284 3 6 -0.019820262 -0.001092288 -0.007034002 4 6 -0.000888036 0.008979130 0.012541932 5 6 -0.000884576 -0.008986028 0.012539889 6 6 -0.019827465 0.001090266 -0.007025873 7 1 -0.000353428 -0.000820991 -0.002242280 8 1 -0.000353422 0.000821889 -0.002243583 9 1 0.004464351 0.000254125 0.000198236 10 1 -0.004650224 -0.001709741 -0.004547540 11 1 -0.004651344 0.001710862 -0.004544991 12 1 0.004468956 -0.000259228 0.000203276 13 1 0.008480550 0.000242471 -0.003088725 14 1 0.008482121 -0.000237674 -0.003087960 15 6 0.021046104 0.000003629 -0.021558085 16 6 -0.001351870 0.021248095 0.022371339 17 6 -0.001339710 -0.021252008 0.022370280 18 1 -0.000670561 -0.000001537 0.008314827 19 1 -0.003580838 -0.005361159 -0.009551666 20 1 -0.003589225 0.005365301 -0.009563438 21 1 -0.007456352 -0.000000976 -0.001844217 22 8 -0.007539652 0.017448553 -0.001520943 23 8 -0.007537033 -0.017450578 -0.001527526 ------------------------------------------------------------------- Cartesian Forces: Max 0.022371339 RMS 0.010080171 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015337462 RMS 0.003645739 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04193 0.04292 0.04730 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08243 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15492 0.16232 Eigenvalues --- 0.16925 0.18886 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30385 Eigenvalues --- 0.31018 0.32083 0.33255 0.33974 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40719 0.40997 0.43347 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 0.55217 0.55201 0.18641 -0.18637 -0.13879 D95 R23 D85 D87 D14 1 0.13879 -0.13840 0.11763 -0.11762 -0.11476 RFO step: Lambda0=4.439529996D-03 Lambda=-1.42225114D-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)= 0.03190328 RMS(Int)= 0.00050417 Iteration 2 RMS(Cart)= 0.00052609 RMS(Int)= 0.00021442 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65757 -0.01366 0.00000 -0.00167 -0.00219 2.65538 R2 2.62794 0.01534 0.00000 -0.00356 -0.00381 2.62413 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 2.62798 0.01533 0.00000 -0.00358 -0.00382 2.62415 R5 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R6 2.84865 0.00305 0.00000 0.00834 0.00846 2.85711 R7 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R8 4.05225 0.00078 0.00000 0.17513 0.17529 4.22755 R9 2.91200 0.00339 0.00000 0.02077 0.02069 2.93269 R10 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R11 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R12 2.84863 0.00305 0.00000 0.00834 0.00847 2.85709 R13 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R14 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R15 2.05900 -0.00042 0.00000 -0.00085 -0.00085 2.05815 R16 4.05267 0.00078 0.00000 0.17509 0.17526 4.22794 R17 4.29167 0.00202 0.00000 0.05760 0.05767 4.34933 R18 4.29070 0.00202 0.00000 0.05767 0.05773 4.34843 R19 2.07527 -0.00199 0.00000 0.00038 0.00038 2.07565 R20 2.07411 -0.00233 0.00000 -0.00115 -0.00142 2.07269 R21 2.74459 -0.01321 0.00000 -0.03747 -0.03752 2.70707 R22 2.74457 -0.01321 0.00000 -0.03747 -0.03752 2.70705 R23 2.64724 0.00407 0.00000 -0.01755 -0.01701 2.63023 R24 2.02850 0.00228 0.00000 0.00377 0.00377 2.03227 R25 2.66905 -0.00857 0.00000 -0.02612 -0.02631 2.64273 R26 2.02847 0.00229 0.00000 0.00378 0.00378 2.03226 R27 2.66899 -0.00857 0.00000 -0.02610 -0.02630 2.64269 A1 2.05850 -0.00022 0.00000 0.00588 0.00565 2.06415 A2 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A3 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A4 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A5 2.09699 -0.00005 0.00000 -0.00221 -0.00237 2.09463 A6 2.11454 -0.00009 0.00000 -0.00848 -0.00856 2.10598 A7 2.09763 -0.00051 0.00000 0.00064 0.00114 2.09876 A8 2.10635 -0.00134 0.00000 -0.01237 -0.01279 2.09356 A9 1.66900 0.00669 0.00000 0.03130 0.03107 1.70007 A10 2.00364 0.00024 0.00000 0.01007 0.01002 2.01365 A11 1.69720 -0.00309 0.00000 -0.03398 -0.03405 1.66315 A12 1.71102 0.00004 0.00000 0.00497 0.00547 1.71649 A13 1.96887 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A14 1.88373 0.00038 0.00000 -0.00509 -0.00512 1.87861 A15 1.91821 -0.00015 0.00000 0.00339 0.00377 1.92198 A16 1.91226 0.00040 0.00000 -0.00330 -0.00302 1.90924 A17 1.93018 0.00093 0.00000 0.00723 0.00704 1.93723 A18 1.84594 -0.00035 0.00000 -0.00171 -0.00183 1.84411 A19 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A20 1.91226 0.00039 0.00000 -0.00330 -0.00302 1.90924 A21 1.93018 0.00093 0.00000 0.00724 0.00705 1.93723 A22 1.88373 0.00038 0.00000 -0.00508 -0.00512 1.87861 A23 1.91822 -0.00015 0.00000 0.00338 0.00377 1.92198 A24 1.84595 -0.00035 0.00000 -0.00171 -0.00183 1.84412 A25 2.09766 -0.00051 0.00000 0.00063 0.00113 2.09879 A26 2.10637 -0.00134 0.00000 -0.01238 -0.01279 2.09357 A27 1.66898 0.00668 0.00000 0.03129 0.03106 1.70004 A28 2.00369 0.00024 0.00000 0.01006 0.01001 2.01369 A29 1.69708 -0.00309 0.00000 -0.03397 -0.03403 1.66305 A30 1.71092 0.00004 0.00000 0.00501 0.00552 1.71644 A31 2.14628 -0.00067 0.00000 0.00475 0.00488 2.15116 A32 2.14661 -0.00067 0.00000 0.00473 0.00487 2.15147 A33 2.02283 -0.00537 0.00000 -0.05674 -0.05654 1.96629 A34 1.88855 0.00114 0.00000 0.01767 0.01731 1.90587 A35 1.88856 0.00115 0.00000 0.01768 0.01731 1.90587 A36 1.89787 -0.00030 0.00000 0.00783 0.00759 1.90545 A37 1.89788 -0.00031 0.00000 0.00782 0.00758 1.90546 A38 1.86177 0.00452 0.00000 0.01074 0.01080 1.87258 A39 1.88094 -0.00063 0.00000 -0.00869 -0.00864 1.87231 A40 1.53326 0.00302 0.00000 0.00487 0.00420 1.53746 A41 1.79125 0.00538 0.00000 0.01994 0.01978 1.81103 A42 2.30104 -0.00510 0.00000 -0.03755 -0.03735 2.26369 A43 1.90596 -0.00243 0.00000 -0.00154 -0.00170 1.90426 A44 1.94088 0.00391 0.00000 0.03390 0.03381 1.97468 A45 1.88085 -0.00063 0.00000 -0.00868 -0.00862 1.87222 A46 1.53290 0.00303 0.00000 0.00495 0.00428 1.53718 A47 1.79131 0.00538 0.00000 0.01993 0.01978 1.81109 A48 2.30120 -0.00510 0.00000 -0.03761 -0.03740 2.26380 A49 1.90599 -0.00242 0.00000 -0.00155 -0.00170 1.90429 A50 1.94091 0.00391 0.00000 0.03390 0.03381 1.97472 A51 1.07269 -0.00008 0.00000 -0.00573 -0.00592 1.06677 A52 1.81235 -0.00011 0.00000 -0.00102 -0.00104 1.81131 A53 1.81247 -0.00011 0.00000 -0.00103 -0.00104 1.81142 A54 1.87452 0.00011 0.00000 -0.00453 -0.00453 1.86999 A55 1.87453 0.00012 0.00000 -0.00453 -0.00453 1.87000 D1 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D2 -2.97008 0.00234 0.00000 0.03192 0.03219 -2.93789 D3 2.96996 -0.00234 0.00000 -0.03190 -0.03217 2.93779 D4 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D5 -0.61598 -0.00369 0.00000 0.00946 0.00928 -0.60670 D6 2.95426 0.00061 0.00000 0.01160 0.01130 2.96556 D7 1.15996 -0.00334 0.00000 -0.01118 -0.01148 1.14848 D8 2.69899 -0.00134 0.00000 0.04104 0.04102 2.74001 D9 -0.01396 0.00297 0.00000 0.04317 0.04304 0.02909 D10 -1.80825 -0.00098 0.00000 0.02040 0.02026 -1.78799 D11 0.61607 0.00369 0.00000 -0.00946 -0.00928 0.60679 D12 -2.95443 -0.00061 0.00000 -0.01154 -0.01125 -2.96568 D13 -1.16001 0.00334 0.00000 0.01118 0.01149 -1.14853 D14 -2.69891 0.00133 0.00000 -0.04105 -0.04104 -2.73995 D15 0.01377 -0.00297 0.00000 -0.04313 -0.04300 -0.02923 D16 1.80819 0.00098 0.00000 -0.02041 -0.02027 1.78792 D17 -0.58685 -0.00323 0.00000 0.01122 0.01104 -0.57581 D18 1.52832 -0.00320 0.00000 0.00299 0.00295 1.53128 D19 -2.74967 -0.00349 0.00000 -0.00005 -0.00006 -2.74973 D20 2.95971 0.00120 0.00000 0.01831 0.01816 2.97787 D21 -1.20831 0.00122 0.00000 0.01008 0.01008 -1.19823 D22 0.79688 0.00093 0.00000 0.00704 0.00706 0.80395 D23 1.17333 0.00265 0.00000 0.02741 0.02699 1.20032 D24 -2.99469 0.00267 0.00000 0.01918 0.01890 -2.97579 D25 -0.98949 0.00238 0.00000 0.01614 0.01589 -0.97361 D26 1.01702 -0.00249 0.00000 -0.01743 -0.01718 0.99985 D27 -1.31378 0.00195 0.00000 0.02335 0.02342 -1.29036 D28 3.02765 -0.00299 0.00000 -0.01346 -0.01351 3.01414 D29 -1.10275 -0.00276 0.00000 -0.01806 -0.01767 -1.12042 D30 2.84963 0.00168 0.00000 0.02272 0.02293 2.87256 D31 0.90788 -0.00326 0.00000 -0.01409 -0.01400 0.89388 D32 -3.13467 -0.00234 0.00000 -0.02200 -0.02169 3.12682 D33 0.81772 0.00211 0.00000 0.01878 0.01890 0.83662 D34 -1.12404 -0.00284 0.00000 -0.01804 -0.01803 -1.14207 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.09887 0.00000 0.00000 -0.00935 -0.00940 2.08947 D37 -2.15621 0.00034 0.00000 -0.00918 -0.00933 -2.16554 D38 -2.09887 0.00000 0.00000 0.00935 0.00940 -2.08947 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.02810 0.00035 0.00000 0.00017 0.00007 2.02817 D41 2.15621 -0.00034 0.00000 0.00919 0.00934 2.16555 D42 -2.02811 -0.00034 0.00000 -0.00016 -0.00006 -2.02817 D43 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D44 1.72172 -0.00041 0.00000 0.02539 0.02541 1.74713 D45 -0.46346 0.00052 0.00000 0.01906 0.01931 -0.44415 D46 -2.53236 -0.00023 0.00000 0.02018 0.02027 -2.51209 D47 0.58682 0.00322 0.00000 -0.01123 -0.01104 0.57578 D48 -2.95950 -0.00120 0.00000 -0.01836 -0.01822 -2.97771 D49 -1.17327 -0.00265 0.00000 -0.02741 -0.02698 -1.20025 D50 -1.52834 0.00320 0.00000 -0.00299 -0.00296 -1.53130 D51 1.20853 -0.00123 0.00000 -0.01013 -0.01013 1.19840 D52 2.99475 -0.00267 0.00000 -0.01917 -0.01890 2.97585 D53 2.74964 0.00349 0.00000 0.00005 0.00006 2.74970 D54 -0.79668 -0.00094 0.00000 -0.00709 -0.00711 -0.80379 D55 0.98954 -0.00238 0.00000 -0.01613 -0.01588 0.97366 D56 0.46324 -0.00052 0.00000 -0.01904 -0.01930 0.44394 D57 -1.72193 0.00041 0.00000 -0.02538 -0.02540 -1.74732 D58 2.53214 0.00023 0.00000 -0.02016 -0.02026 2.51189 D59 -1.01676 0.00249 0.00000 0.01741 0.01716 -0.99960 D60 1.31405 -0.00196 0.00000 -0.02338 -0.02345 1.29061 D61 -3.02742 0.00299 0.00000 0.01344 0.01350 -3.01392 D62 1.10302 0.00276 0.00000 0.01804 0.01764 1.12066 D63 -2.84936 -0.00168 0.00000 -0.02275 -0.02296 -2.87232 D64 -0.90764 0.00326 0.00000 0.01407 0.01398 -0.89366 D65 3.13494 0.00234 0.00000 0.02199 0.02167 -3.12657 D66 -0.81744 -0.00211 0.00000 -0.01880 -0.01893 -0.83636 D67 1.12428 0.00284 0.00000 0.01802 0.01802 1.14229 D68 -0.50829 0.00079 0.00000 0.02371 0.02384 -0.48445 D69 1.20963 0.00071 0.00000 0.02208 0.02218 1.23181 D70 0.50841 -0.00079 0.00000 -0.02371 -0.02385 0.48456 D71 -1.20931 -0.00071 0.00000 -0.02210 -0.02220 -1.23150 D72 2.58726 0.00006 0.00000 0.00315 0.00325 2.59051 D73 -2.58747 -0.00006 0.00000 -0.00313 -0.00323 -2.59070 D74 0.45610 0.00258 0.00000 0.01375 0.01389 0.46999 D75 1.56455 0.00246 0.00000 0.00747 0.00742 1.57197 D76 -1.56475 -0.00246 0.00000 -0.00745 -0.00740 -1.57215 D77 -0.45630 -0.00258 0.00000 -0.01373 -0.01388 -0.47018 D78 2.08601 0.00575 0.00000 0.05530 0.05562 2.14162 D79 -1.98645 -0.00038 0.00000 0.00155 0.00164 -1.98481 D80 0.05757 0.00152 0.00000 0.02045 0.02048 0.07805 D81 -2.08607 -0.00575 0.00000 -0.05529 -0.05560 -2.14167 D82 1.98638 0.00038 0.00000 -0.00153 -0.00162 1.98476 D83 -0.05763 -0.00152 0.00000 -0.02044 -0.02047 -0.07810 D84 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D85 -1.80667 -0.00098 0.00000 0.02199 0.02168 -1.78499 D86 1.93337 0.00478 0.00000 0.01813 0.01788 1.95125 D87 1.80689 0.00097 0.00000 -0.02208 -0.02176 1.78513 D88 0.00037 0.00000 0.00000 -0.00010 -0.00010 0.00027 D89 -2.54277 0.00576 0.00000 -0.00397 -0.00390 -2.54667 D90 -1.93363 -0.00478 0.00000 -0.01809 -0.01784 -1.95147 D91 2.54304 -0.00576 0.00000 0.00388 0.00382 2.54686 D92 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D93 -1.95594 -0.00009 0.00000 0.01346 0.01343 -1.94250 D94 0.03649 0.00082 0.00000 0.01262 0.01253 0.04902 D95 2.71075 -0.00650 0.00000 -0.00804 -0.00829 2.70246 D96 1.95604 0.00009 0.00000 -0.01348 -0.01345 1.94259 D97 -0.03632 -0.00082 0.00000 -0.01264 -0.01256 -0.04888 D98 -2.71100 0.00651 0.00000 0.00811 0.00836 -2.70264 Item Value Threshold Converged? Maximum Force 0.015337 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121682 0.001800 NO RMS Displacement 0.031906 0.001200 NO Predicted change in Energy=-4.915983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072559 -0.702269 -0.678072 2 6 0 2.072399 0.702899 -0.677743 3 6 0 1.134962 1.360227 0.108044 4 6 0 0.709872 0.775612 1.435982 5 6 0 0.710085 -0.776301 1.435642 6 6 0 1.135337 -1.360198 0.107450 7 1 0 2.656838 -1.245863 -1.416472 8 1 0 2.656574 1.246981 -1.415864 9 1 0 0.998909 2.436064 0.006742 10 1 0 1.412758 1.141572 2.202376 11 1 0 1.413074 -1.142402 2.201878 12 1 0 0.999456 -2.435999 0.005569 13 1 0 -0.275533 -1.170658 1.724239 14 1 0 -0.275853 1.169570 1.724758 15 6 0 -2.383994 -0.000126 0.350518 16 6 0 -0.689483 0.696075 -1.003270 17 6 0 -0.689476 -0.695784 -1.003517 18 1 0 -3.445310 -0.000138 0.067562 19 1 0 -0.419334 1.383166 -1.785243 20 1 0 -0.419136 -1.382682 -1.785581 21 1 0 -2.236434 -0.000279 1.437367 22 8 0 -1.746765 -1.153713 -0.210982 23 8 0 -1.746874 1.153676 -0.210645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405169 0.000000 3 C 2.398115 1.388642 0.000000 4 C 2.917238 2.515869 1.511918 0.000000 5 C 2.515871 2.917247 2.551037 1.551914 0.000000 6 C 1.388632 2.398120 2.720425 2.551020 1.511909 7 H 1.087249 2.164478 3.381118 4.001692 3.484952 8 H 2.164483 1.087248 2.156484 3.484948 4.001697 9 H 3.386862 2.150526 1.089128 2.209835 3.527672 10 H 3.483112 2.987080 2.123961 1.102423 2.181712 11 H 2.987097 3.483111 3.274849 2.181712 1.102424 12 H 2.150520 3.386858 3.800026 3.527661 2.209851 13 H 3.391758 3.846105 3.317674 2.200474 1.100113 14 H 3.846091 3.391767 2.154186 1.100113 2.200472 15 C 4.627297 4.627203 3.780530 3.369275 3.369462 16 C 3.112876 2.781008 2.237122 2.813266 3.174110 17 C 2.781150 3.112940 2.965016 3.174010 2.813317 18 H 5.612116 5.612028 4.778193 4.442961 4.443128 19 H 3.432841 2.810346 2.449672 3.467061 4.038934 20 H 2.810353 3.432885 3.677579 4.038733 3.466860 21 H 4.851319 4.851205 3.870968 3.046758 3.046997 22 O 3.874173 4.272106 3.837450 3.531268 2.981598 23 O 4.272130 3.874045 2.906751 2.981596 3.531533 6 7 8 9 10 6 C 0.000000 7 H 2.156473 0.000000 8 H 3.381127 2.492844 0.000000 9 H 3.800047 4.281455 2.487083 0.000000 10 H 3.274832 4.510393 3.827512 2.582207 0.000000 11 H 2.123959 3.827546 4.510376 4.218480 2.283973 12 H 1.089125 2.487075 4.281454 4.872064 4.218506 13 H 2.154179 4.297502 4.929754 4.193143 2.902646 14 H 3.317660 4.929739 4.297514 2.486083 1.755082 15 C 3.780817 5.484898 5.484770 4.182970 4.375864 16 C 2.965118 3.890980 3.416112 2.626471 3.859281 17 C 2.237328 3.416275 3.891068 3.698613 4.251237 18 H 4.778461 6.402375 6.402253 5.068517 5.427869 19 H 3.677680 4.063326 3.100999 2.516191 4.395001 20 H 2.449583 3.101060 4.063472 4.450404 5.062756 21 H 3.871292 5.799999 5.799837 4.295335 3.899445 22 O 2.906983 4.566554 5.157951 4.524669 4.590776 23 O 3.837693 5.157954 4.566356 3.038272 3.975688 11 12 13 14 15 11 H 0.000000 12 H 2.582295 0.000000 13 H 1.755087 2.486063 0.000000 14 H 2.902642 4.193108 2.340228 0.000000 15 C 4.376078 4.183324 2.775404 2.775065 0.000000 16 C 4.251319 3.698670 3.330968 2.799540 2.277895 17 C 3.859370 2.626612 2.799555 3.330783 2.277881 18 H 5.428072 5.068847 3.763268 3.762974 1.098388 19 H 5.062937 4.450392 4.342713 3.519420 3.214787 20 H 4.394833 2.515968 3.519149 4.342465 3.214818 21 H 3.899722 4.295784 2.301568 2.301091 1.096821 22 O 3.975752 3.038565 2.431027 3.362784 1.432518 23 O 4.591025 4.524914 3.363206 2.431037 1.432510 16 17 18 19 20 16 C 0.000000 17 C 1.391859 0.000000 18 H 3.037429 3.037393 0.000000 19 H 1.075433 2.237432 3.808273 0.000000 20 H 2.237483 1.075424 3.808320 2.765848 0.000000 21 H 2.972318 2.972326 1.826950 3.949808 3.949811 22 O 2.273166 1.398453 2.072047 3.267434 2.072291 23 O 1.398473 2.273156 2.072046 2.072290 3.267480 21 22 23 21 H 0.000000 22 O 2.070565 0.000000 23 O 2.070562 2.307390 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 2.068052 -0.702293 -0.708448 2 6 0 2.067907 0.702876 -0.708137 3 6 0 1.141884 1.360222 0.091053 4 6 0 0.735949 0.775630 1.424981 5 6 0 0.736146 -0.776284 1.424662 6 6 0 1.142230 -1.360203 0.090494 7 1 0 2.641637 -1.245903 -1.455174 8 1 0 2.641400 1.246941 -1.454599 9 1 0 1.004394 2.436059 -0.008296 10 1 0 1.449797 1.141595 2.181173 11 1 0 1.450089 -1.142378 2.180703 12 1 0 1.004888 -2.436005 -0.009405 13 1 0 -0.245219 -1.170629 1.727422 14 1 0 -0.245514 1.169599 1.727912 15 6 0 -2.373228 -0.000101 0.384177 16 6 0 -0.698375 0.696067 -0.993872 17 6 0 -0.698382 -0.695792 -0.994100 18 1 0 -3.438507 -0.000109 0.116529 19 1 0 -0.439505 1.383144 -1.779663 20 1 0 -0.439332 -1.382704 -1.779964 21 1 0 -2.210038 -0.000240 1.468790 22 8 0 -1.744156 -1.153701 -0.186420 23 8 0 -1.744243 1.153688 -0.186116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062945 1.0592321 0.9899907 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 656.3013805879 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex 2\No Imaginary\Exo\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000007 -0.006234 0.000003 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=164757679. 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) = -500.486814864 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.008264469 0.006053368 0.001192883 2 6 0.008267625 -0.006051313 0.001193743 3 6 -0.008652800 -0.000586445 -0.003674227 4 6 0.000208022 0.002876216 0.004858842 5 6 0.000209787 -0.002878937 0.004857907 6 6 -0.008657035 0.000586265 -0.003672248 7 1 -0.000581980 -0.000240021 -0.001145917 8 1 -0.000582192 0.000240364 -0.001146633 9 1 0.002386915 0.000225075 0.000479757 10 1 -0.001507978 -0.000581849 -0.001408985 11 1 -0.001508676 0.000581967 -0.001407923 12 1 0.002390072 -0.000227081 0.000483109 13 1 0.003324067 -0.000538146 -0.001799328 14 1 0.003325351 0.000541475 -0.001799037 15 6 0.007252369 0.000001533 -0.007838130 16 6 0.000810896 0.009564042 0.009122789 17 6 0.000821487 -0.009566721 0.009123350 18 1 -0.000423117 -0.000000593 0.003741071 19 1 -0.001627564 -0.002789032 -0.004249060 20 1 -0.001633932 0.002792062 -0.004254824 21 1 -0.003959287 -0.000001444 0.000138509 22 8 -0.004063549 0.005747928 -0.001396712 23 8 -0.004062950 -0.005748716 -0.001398935 ------------------------------------------------------------------- Cartesian Forces: Max 0.009566721 RMS 0.004104820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005761448 RMS 0.001409515 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03319 0.03726 Eigenvalues --- 0.04171 0.04290 0.04729 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08240 0.08399 0.08865 0.09429 0.11210 Eigenvalues --- 0.11789 0.12182 0.12728 0.15490 0.16235 Eigenvalues --- 0.16922 0.18898 0.23091 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29835 0.30385 Eigenvalues --- 0.31001 0.32081 0.33288 0.33985 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38924 Eigenvalues --- 0.40715 0.40996 0.43290 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 0.55588 0.55575 0.18263 -0.18259 -0.14309 D95 R23 D85 D87 D14 1 0.14307 -0.13456 0.11436 -0.11435 -0.11013 RFO step: Lambda0=7.687058751D-04 Lambda=-3.68949971D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752077 RMS(Int)= 0.00035340 Iteration 2 RMS(Cart)= 0.00034725 RMS(Int)= 0.00016658 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65538 -0.00454 0.00000 0.00383 0.00356 2.65894 R2 2.62413 0.00576 0.00000 -0.00473 -0.00486 2.61927 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62415 0.00576 0.00000 -0.00475 -0.00488 2.61927 R5 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R6 2.85711 0.00125 0.00000 0.00508 0.00513 2.86224 R7 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R8 4.22755 0.00083 0.00000 0.12851 0.12864 4.35619 R9 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R10 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R11 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07046 R12 2.85709 0.00125 0.00000 0.00509 0.00514 2.86223 R13 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R14 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R15 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R16 4.22794 0.00083 0.00000 0.12824 0.12837 4.35631 R17 4.34933 0.00153 0.00000 0.07382 0.07382 4.42315 R18 4.34843 0.00153 0.00000 0.07411 0.07411 4.42254 R19 2.07565 -0.00055 0.00000 0.00032 0.00032 2.07597 R20 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R21 2.70707 -0.00402 0.00000 -0.01497 -0.01508 2.69199 R22 2.70705 -0.00402 0.00000 -0.01495 -0.01507 2.69199 R23 2.63023 0.00241 0.00000 -0.00818 -0.00776 2.62247 R24 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R25 2.64273 -0.00220 0.00000 -0.01148 -0.01148 2.63126 R26 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R27 2.64269 -0.00220 0.00000 -0.01144 -0.01144 2.63125 A1 2.06415 -0.00015 0.00000 0.00345 0.00333 2.06748 A2 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A3 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A4 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06748 A5 2.09463 0.00001 0.00000 -0.00354 -0.00382 2.09080 A6 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A7 2.09876 -0.00030 0.00000 0.00095 0.00119 2.09995 A8 2.09356 -0.00069 0.00000 -0.01168 -0.01210 2.08146 A9 1.70007 0.00292 0.00000 0.02260 0.02248 1.72255 A10 2.01365 0.00020 0.00000 0.00484 0.00494 2.01860 A11 1.66315 -0.00130 0.00000 -0.02538 -0.02534 1.63781 A12 1.71649 0.00018 0.00000 0.01629 0.01652 1.73300 A13 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A14 1.87861 0.00009 0.00000 -0.00032 -0.00035 1.87825 A15 1.92198 -0.00001 0.00000 -0.00741 -0.00716 1.91482 A16 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A17 1.93723 0.00030 0.00000 0.01024 0.01010 1.94733 A18 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A19 1.96755 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A20 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A21 1.93723 0.00030 0.00000 0.01024 0.01010 1.94733 A22 1.87861 0.00009 0.00000 -0.00032 -0.00035 1.87826 A23 1.92198 -0.00001 0.00000 -0.00742 -0.00717 1.91481 A24 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A25 2.09879 -0.00030 0.00000 0.00093 0.00117 2.09995 A26 2.09357 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A27 1.70004 0.00292 0.00000 0.02263 0.02251 1.72255 A28 2.01369 0.00020 0.00000 0.00482 0.00492 2.01861 A29 1.66305 -0.00130 0.00000 -0.02532 -0.02529 1.63777 A30 1.71644 0.00018 0.00000 0.01635 0.01658 1.73301 A31 2.15116 0.00000 0.00000 0.00520 0.00503 2.15619 A32 2.15147 0.00000 0.00000 0.00511 0.00493 2.15640 A33 1.96629 -0.00221 0.00000 -0.04333 -0.04329 1.92300 A34 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A35 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A36 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A37 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A38 1.87258 0.00166 0.00000 0.00328 0.00294 1.87552 A39 1.87231 -0.00033 0.00000 -0.00657 -0.00655 1.86576 A40 1.53746 0.00144 0.00000 0.00815 0.00765 1.54512 A41 1.81103 0.00234 0.00000 0.03136 0.03128 1.84232 A42 2.26369 -0.00235 0.00000 -0.03646 -0.03628 2.22741 A43 1.90426 -0.00096 0.00000 -0.00062 -0.00085 1.90341 A44 1.97468 0.00161 0.00000 0.02152 0.02104 1.99572 A45 1.87222 -0.00033 0.00000 -0.00649 -0.00648 1.86575 A46 1.53718 0.00144 0.00000 0.00834 0.00785 1.54503 A47 1.81109 0.00234 0.00000 0.03136 0.03129 1.84238 A48 2.26380 -0.00235 0.00000 -0.03656 -0.03637 2.22743 A49 1.90429 -0.00096 0.00000 -0.00065 -0.00089 1.90341 A50 1.97472 0.00161 0.00000 0.02149 0.02100 1.99572 A51 1.06677 -0.00019 0.00000 -0.00787 -0.00795 1.05882 A52 1.81131 -0.00015 0.00000 -0.00281 -0.00280 1.80851 A53 1.81142 -0.00015 0.00000 -0.00284 -0.00283 1.80860 A54 1.86999 0.00008 0.00000 -0.00301 -0.00317 1.86682 A55 1.87000 0.00008 0.00000 -0.00302 -0.00318 1.86682 D1 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D2 -2.93789 0.00119 0.00000 0.03718 0.03734 -2.90055 D3 2.93779 -0.00118 0.00000 -0.03712 -0.03728 2.90051 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 D5 -0.60670 -0.00163 0.00000 0.00760 0.00748 -0.59923 D6 2.96556 0.00042 0.00000 0.02219 0.02191 2.98747 D7 1.14848 -0.00144 0.00000 -0.00815 -0.00826 1.14022 D8 2.74001 -0.00045 0.00000 0.04462 0.04460 2.78461 D9 0.02909 0.00160 0.00000 0.05922 0.05904 0.08813 D10 -1.78799 -0.00026 0.00000 0.02888 0.02887 -1.75913 D11 0.60679 0.00163 0.00000 -0.00766 -0.00754 0.59925 D12 -2.96568 -0.00042 0.00000 -0.02209 -0.02181 -2.98749 D13 -1.14853 0.00144 0.00000 0.00816 0.00828 -1.14025 D14 -2.73995 0.00045 0.00000 -0.04467 -0.04465 -2.78460 D15 -0.02923 -0.00160 0.00000 -0.05911 -0.05893 -0.08816 D16 1.78792 0.00026 0.00000 -0.02885 -0.02884 1.75908 D17 -0.57581 -0.00147 0.00000 0.00840 0.00828 -0.56753 D18 1.53128 -0.00147 0.00000 0.00521 0.00516 1.53643 D19 -2.74973 -0.00157 0.00000 0.00073 0.00074 -2.74899 D20 2.97787 0.00069 0.00000 0.02607 0.02606 3.00393 D21 -1.19823 0.00070 0.00000 0.02288 0.02294 -1.17529 D22 0.80395 0.00059 0.00000 0.01840 0.01852 0.82247 D23 1.20032 0.00110 0.00000 0.01961 0.01939 1.21971 D24 -2.97579 0.00111 0.00000 0.01642 0.01628 -2.95951 D25 -0.97361 0.00100 0.00000 0.01194 0.01186 -0.96175 D26 0.99985 -0.00104 0.00000 -0.01179 -0.01165 0.98820 D27 -1.29036 0.00100 0.00000 0.02565 0.02570 -1.26466 D28 3.01414 -0.00118 0.00000 -0.00079 -0.00087 3.01327 D29 -1.12042 -0.00101 0.00000 -0.01171 -0.01148 -1.13189 D30 2.87256 0.00103 0.00000 0.02573 0.02587 2.89843 D31 0.89388 -0.00115 0.00000 -0.00071 -0.00070 0.89318 D32 3.12682 -0.00097 0.00000 -0.01422 -0.01389 3.11293 D33 0.83662 0.00107 0.00000 0.02322 0.02346 0.86007 D34 -1.14207 -0.00111 0.00000 -0.00322 -0.00312 -1.14518 D35 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D36 2.08947 -0.00004 0.00000 -0.00208 -0.00213 2.08734 D37 -2.16554 0.00007 0.00000 0.00200 0.00192 -2.16362 D38 -2.08947 0.00004 0.00000 0.00205 0.00210 -2.08737 D39 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D40 2.02817 0.00011 0.00000 0.00407 0.00403 2.03220 D41 2.16555 -0.00007 0.00000 -0.00203 -0.00195 2.16360 D42 -2.02817 -0.00011 0.00000 -0.00410 -0.00405 -2.03222 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D44 1.74713 0.00017 0.00000 0.02737 0.02740 1.77453 D45 -0.44415 0.00046 0.00000 0.02555 0.02578 -0.41837 D46 -2.51209 0.00020 0.00000 0.02315 0.02326 -2.48883 D47 0.57578 0.00147 0.00000 -0.00835 -0.00823 0.56755 D48 -2.97771 -0.00069 0.00000 -0.02618 -0.02616 -3.00388 D49 -1.20025 -0.00110 0.00000 -0.01963 -0.01942 -1.21967 D50 -1.53130 0.00147 0.00000 -0.00517 -0.00512 -1.53642 D51 1.19840 -0.00070 0.00000 -0.02299 -0.02305 1.17534 D52 2.97585 -0.00111 0.00000 -0.01645 -0.01631 2.95955 D53 2.74970 0.00157 0.00000 -0.00069 -0.00070 2.74900 D54 -0.80379 -0.00059 0.00000 -0.01851 -0.01863 -0.82242 D55 0.97366 -0.00100 0.00000 -0.01197 -0.01189 0.96178 D56 0.44394 -0.00046 0.00000 -0.02546 -0.02569 0.41825 D57 -1.74732 -0.00017 0.00000 -0.02728 -0.02731 -1.77464 D58 2.51189 -0.00020 0.00000 -0.02306 -0.02317 2.48872 D59 -0.99960 0.00104 0.00000 0.01172 0.01158 -0.98802 D60 1.29061 -0.00100 0.00000 -0.02573 -0.02578 1.26483 D61 -3.01392 0.00118 0.00000 0.00073 0.00081 -3.01312 D62 1.12066 0.00101 0.00000 0.01164 0.01140 1.13206 D63 -2.87232 -0.00103 0.00000 -0.02581 -0.02595 -2.89827 D64 -0.89366 0.00115 0.00000 0.00065 0.00063 -0.89303 D65 -3.12657 0.00097 0.00000 0.01415 0.01382 -3.11275 D66 -0.83636 -0.00107 0.00000 -0.02330 -0.02354 -0.85990 D67 1.14229 0.00111 0.00000 0.00315 0.00304 1.14534 D68 -0.48445 0.00060 0.00000 0.03149 0.03147 -0.45298 D69 1.23181 0.00047 0.00000 0.02836 0.02836 1.26017 D70 0.48456 -0.00060 0.00000 -0.03154 -0.03152 0.45304 D71 -1.23150 -0.00048 0.00000 -0.02845 -0.02846 -1.25996 D72 2.59051 0.00012 0.00000 0.00455 0.00459 2.59509 D73 -2.59070 -0.00012 0.00000 -0.00449 -0.00452 -2.59523 D74 0.46999 0.00106 0.00000 0.01270 0.01274 0.48273 D75 1.57197 0.00082 0.00000 0.00366 0.00363 1.57560 D76 -1.57215 -0.00082 0.00000 -0.00361 -0.00358 -1.57573 D77 -0.47018 -0.00106 0.00000 -0.01265 -0.01269 -0.48286 D78 2.14162 0.00278 0.00000 0.06246 0.06252 2.20414 D79 -1.98481 0.00028 0.00000 0.02234 0.02236 -1.96246 D80 0.07805 0.00102 0.00000 0.04300 0.04317 0.12122 D81 -2.14167 -0.00278 0.00000 -0.06242 -0.06249 -2.20416 D82 1.98476 -0.00028 0.00000 -0.02229 -0.02231 1.96244 D83 -0.07810 -0.00102 0.00000 -0.04296 -0.04313 -0.12123 D84 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D85 -1.78499 -0.00053 0.00000 0.01261 0.01257 -1.77242 D86 1.95125 0.00209 0.00000 0.03286 0.03268 1.98393 D87 1.78513 0.00052 0.00000 -0.01283 -0.01279 1.77234 D88 0.00027 0.00000 0.00000 -0.00026 -0.00026 0.00001 D89 -2.54667 0.00262 0.00000 0.01999 0.01985 -2.52682 D90 -1.95147 -0.00209 0.00000 -0.03276 -0.03258 -1.98405 D91 2.54686 -0.00262 0.00000 -0.02019 -0.02005 2.52681 D92 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00003 D93 -1.94250 0.00021 0.00000 0.01915 0.01908 -1.92342 D94 0.04902 0.00057 0.00000 0.02674 0.02676 0.07578 D95 2.70246 -0.00288 0.00000 -0.00985 -0.01036 2.69210 D96 1.94259 -0.00021 0.00000 -0.01918 -0.01911 1.92349 D97 -0.04888 -0.00057 0.00000 -0.02684 -0.02686 -0.07574 D98 -2.70264 0.00289 0.00000 0.01002 0.01054 -2.69210 Item Value Threshold Converged? Maximum Force 0.005761 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.117830 0.001800 NO RMS Displacement 0.027479 0.001200 NO Predicted change in Energy=-1.623215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111625 -0.703219 -0.658709 2 6 0 2.111488 0.703834 -0.658381 3 6 0 1.169853 1.364031 0.115327 4 6 0 0.721128 0.778808 1.438302 5 6 0 0.721305 -0.779446 1.437957 6 6 0 1.170141 -1.363969 0.114712 7 1 0 2.677166 -1.243726 -1.415228 8 1 0 2.676927 1.244805 -1.414644 9 1 0 1.061262 2.443056 0.015971 10 1 0 1.410676 1.141327 2.213272 11 1 0 1.410946 -1.142152 2.212758 12 1 0 1.061756 -2.442967 0.014837 13 1 0 -0.261747 -1.182485 1.705519 14 1 0 -0.262018 1.181503 1.706037 15 6 0 -2.415173 -0.000174 0.342173 16 6 0 -0.731478 0.694012 -1.002683 17 6 0 -0.731412 -0.693740 -1.002924 18 1 0 -3.488881 -0.000197 0.109851 19 1 0 -0.455193 1.351585 -1.809603 20 1 0 -0.455058 -1.351024 -1.810055 21 1 0 -2.262950 -0.000338 1.429351 22 8 0 -1.797800 -1.148560 -0.231737 23 8 0 -1.797929 1.148465 -0.231364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407053 0.000000 3 C 2.399914 1.386059 0.000000 4 C 2.920161 2.516903 1.514630 0.000000 5 C 2.516905 2.920164 2.558328 1.558254 0.000000 6 C 1.386060 2.399919 2.728000 2.558319 1.514629 7 H 1.088259 2.164671 3.378608 4.007414 3.490218 8 H 2.164672 1.088259 2.150883 3.490216 4.007417 9 H 3.384894 2.140705 1.089018 2.215500 3.538663 10 H 3.484531 2.988132 2.123433 1.098853 2.183052 11 H 2.988133 3.484518 3.276935 2.183053 1.098853 12 H 2.140704 3.384895 3.809858 3.538659 2.215509 13 H 3.384105 3.844277 3.326099 2.210004 1.095637 14 H 3.844266 3.384105 2.148006 1.095638 2.210002 15 C 4.689130 4.689071 3.842515 3.412432 3.412550 16 C 3.186504 2.863755 2.305196 2.841771 3.199747 17 C 2.863815 3.186534 3.016573 3.199664 2.841766 18 H 5.696542 5.696487 4.854374 4.482834 4.482940 19 H 3.483581 2.886650 2.519183 3.501527 4.058582 20 H 2.886714 3.483669 3.703911 4.058499 3.501445 21 H 4.898056 4.897978 3.920752 3.084132 3.084293 22 O 3.957808 4.346944 3.903912 3.584519 3.044670 23 O 4.346950 3.957724 2.995729 3.044681 3.584692 6 7 8 9 10 6 C 0.000000 7 H 2.150883 0.000000 8 H 3.378615 2.488532 0.000000 9 H 3.809862 4.272218 2.468368 0.000000 10 H 3.276938 4.523107 3.843941 2.577736 0.000000 11 H 2.123438 3.843946 4.523088 4.219227 2.283480 12 H 1.089017 2.468363 4.272219 4.886023 4.219245 13 H 2.148001 4.287193 4.925745 4.213013 2.907735 14 H 3.326082 4.925732 4.287197 2.489761 1.748374 15 C 3.842675 5.528725 5.528640 4.261617 4.409213 16 C 3.016623 3.942572 3.477112 2.703836 3.889895 17 C 2.305260 3.477195 3.942619 3.753841 4.277842 18 H 4.854522 6.472431 6.472349 5.165472 5.452808 19 H 3.703908 4.086912 3.158729 2.612215 4.439505 20 H 2.519160 3.158834 4.087054 4.475337 5.087234 21 H 3.920955 5.834586 5.834473 4.360987 3.925999 22 O 2.995848 4.629799 5.210629 4.597315 4.638532 23 O 3.904041 5.210623 4.629662 3.148352 4.033789 11 12 13 14 15 11 H 0.000000 12 H 2.577772 0.000000 13 H 1.748376 2.489755 0.000000 14 H 2.907740 4.212994 2.363988 0.000000 15 C 4.409352 4.261856 2.809594 2.809370 0.000000 16 C 4.277913 3.753887 3.328100 2.791989 2.263926 17 C 3.889908 2.703902 2.791975 3.327963 2.263928 18 H 5.452942 5.165699 3.789242 3.789045 1.098554 19 H 5.087297 4.475303 4.337628 3.525049 3.209192 20 H 4.439440 2.612144 3.524917 4.337495 3.209195 21 H 3.926192 4.361302 2.340632 2.340306 1.097783 22 O 4.033813 3.148547 2.472564 3.397468 1.424539 23 O 4.638701 4.597478 3.397750 2.472577 1.424537 16 17 18 19 20 16 C 0.000000 17 C 1.387752 0.000000 18 H 3.053347 3.053343 0.000000 19 H 1.076966 2.215938 3.835998 0.000000 20 H 2.215949 1.076965 3.835994 2.702609 0.000000 21 H 2.956741 2.956751 1.801106 3.947975 3.947984 22 O 2.264172 1.392399 2.072480 3.246996 2.082075 23 O 1.392401 2.264174 2.072479 2.082075 3.247001 21 22 23 21 H 0.000000 22 O 2.072195 0.000000 23 O 2.072189 2.297025 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 2.103613 -0.703349 -0.716564 2 6 0 2.103529 0.703704 -0.716367 3 6 0 1.183438 1.364007 0.082752 4 6 0 0.771060 0.778925 1.417565 5 6 0 0.771177 -0.779329 1.417365 6 6 0 1.183622 -1.363992 0.082390 7 1 0 2.648225 -1.243947 -1.488223 8 1 0 2.648082 1.244585 -1.487870 9 1 0 1.072204 2.443027 -0.013698 10 1 0 1.481566 1.141494 2.173345 11 1 0 1.481748 -1.141986 2.173041 12 1 0 1.072509 -2.442996 -0.014379 13 1 0 -0.204199 -1.182309 1.711763 14 1 0 -0.204379 1.181680 1.712062 15 6 0 -2.394083 -0.000051 0.407734 16 6 0 -0.747792 0.693949 -0.982753 17 6 0 -0.747778 -0.693803 -0.982863 18 1 0 -3.473745 -0.000059 0.204877 19 1 0 -0.493668 1.351436 -1.796993 20 1 0 -0.493633 -1.351173 -1.797190 21 1 0 -2.212171 -0.000117 1.490340 22 8 0 -1.792681 -1.148513 -0.182743 23 8 0 -1.792726 1.148512 -0.182587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097417 1.0247986 0.9593901 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 652.1171784608 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex 2\No Imaginary\Exo\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000040 -0.005302 0.000011 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=164757679. 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) = -500.488546820 A.U. after 13 cycles NFock= 13 Conv=0.20D-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 0.001320021 0.000250650 -0.000001205 2 6 0.001322081 -0.000251517 -0.000002151 3 6 -0.000991969 0.000059017 -0.000513428 4 6 0.000470396 -0.000035968 0.000448305 5 6 0.000470739 0.000035294 0.000447266 6 6 -0.000991252 -0.000057509 -0.000513733 7 1 0.000001844 0.000008889 -0.000053412 8 1 0.000001827 -0.000008931 -0.000053467 9 1 0.000296013 0.000081717 0.000327704 10 1 -0.000004971 -0.000012738 0.000041861 11 1 -0.000004776 0.000012567 0.000041879 12 1 0.000296248 -0.000081877 0.000328705 13 1 0.000232408 -0.000222567 -0.000409344 14 1 0.000233490 0.000224072 -0.000409676 15 6 -0.000132202 0.000000071 -0.000640525 16 6 0.000534127 0.001379716 0.001109837 17 6 0.000534407 -0.001380230 0.001107328 18 1 -0.000049550 -0.000000098 0.000215221 19 1 -0.000289081 -0.000356068 -0.000551816 20 1 -0.000290316 0.000357127 -0.000552310 21 1 -0.000256096 -0.000001052 0.000345294 22 8 -0.001351235 0.000041154 -0.000355818 23 8 -0.001352153 -0.000041720 -0.000356512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380230 RMS 0.000543249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013671 RMS 0.000248947 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02289 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03318 0.03726 Eigenvalues --- 0.04128 0.04286 0.04726 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11191 Eigenvalues --- 0.11771 0.12154 0.12716 0.15482 0.16225 Eigenvalues --- 0.16912 0.18887 0.23044 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29812 0.30384 Eigenvalues --- 0.30982 0.32070 0.33289 0.33978 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40707 0.40978 0.43201 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 0.55814 0.55808 0.17997 -0.17991 -0.14543 D95 R23 D85 D87 D5 1 0.14538 -0.13255 0.11200 -0.11195 0.10535 RFO step: Lambda0=3.146627715D-06 Lambda=-2.23574978D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00853894 RMS(Int)= 0.00007512 Iteration 2 RMS(Cart)= 0.00006710 RMS(Int)= 0.00004259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65894 -0.00009 0.00000 0.00189 0.00188 2.66083 R2 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.86224 0.00009 0.00000 0.00074 0.00071 2.86294 R7 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R8 4.35619 0.00064 0.00000 0.02346 0.02348 4.37967 R9 2.94467 -0.00003 0.00000 0.00035 0.00032 2.94499 R10 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R11 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07021 R12 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R13 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R14 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R15 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R16 4.35631 0.00064 0.00000 0.02334 0.02337 4.37968 R17 4.42315 0.00052 0.00000 0.00037 0.00035 4.42351 R18 4.42254 0.00052 0.00000 0.00086 0.00085 4.42339 R19 2.07597 0.00000 0.00000 -0.00087 -0.00087 2.07510 R20 2.07451 0.00027 0.00000 0.00175 0.00177 2.07628 R21 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69274 R22 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R23 2.62247 0.00089 0.00000 0.00196 0.00204 2.62452 R24 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R25 2.63126 0.00053 0.00000 0.00103 0.00109 2.63235 R26 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R27 2.63125 0.00053 0.00000 0.00104 0.00110 2.63235 A1 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A4 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A5 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A7 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A8 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08076 A9 1.72255 0.00058 0.00000 0.00439 0.00441 1.72695 A10 2.01860 0.00000 0.00000 -0.00181 -0.00181 2.01679 A11 1.63781 -0.00025 0.00000 -0.00364 -0.00366 1.63416 A12 1.73300 0.00002 0.00000 0.00629 0.00628 1.73929 A13 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A14 1.87825 -0.00003 0.00000 0.00159 0.00161 1.87986 A15 1.91482 0.00000 0.00000 -0.00493 -0.00495 1.90986 A16 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A17 1.94733 -0.00006 0.00000 0.00252 0.00252 1.94985 A18 1.84366 0.00003 0.00000 0.00028 0.00030 1.84396 A19 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A20 1.90709 0.00000 0.00000 0.00005 0.00003 1.90713 A21 1.94733 -0.00006 0.00000 0.00251 0.00252 1.94985 A22 1.87826 -0.00003 0.00000 0.00158 0.00160 1.87986 A23 1.91481 0.00000 0.00000 -0.00492 -0.00494 1.90987 A24 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A25 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A26 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A27 1.72255 0.00058 0.00000 0.00440 0.00441 1.72696 A28 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A29 1.63777 -0.00025 0.00000 -0.00360 -0.00362 1.63415 A30 1.73301 0.00002 0.00000 0.00629 0.00628 1.73929 A31 2.15619 0.00021 0.00000 -0.00139 -0.00142 2.15477 A32 2.15640 0.00021 0.00000 -0.00157 -0.00159 2.15481 A33 1.92300 0.00018 0.00000 -0.00303 -0.00309 1.91991 A34 1.91598 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A35 1.91598 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A36 1.91640 -0.00023 0.00000 0.00258 0.00269 1.91909 A37 1.91640 -0.00023 0.00000 0.00258 0.00269 1.91909 A38 1.87552 0.00038 0.00000 -0.00164 -0.00187 1.87365 A39 1.86576 -0.00010 0.00000 -0.00145 -0.00145 1.86430 A40 1.54512 0.00015 0.00000 -0.00007 -0.00011 1.54501 A41 1.84232 0.00054 0.00000 0.01945 0.01949 1.86180 A42 2.22741 -0.00024 0.00000 -0.00793 -0.00793 2.21948 A43 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A44 1.99572 0.00010 0.00000 -0.00076 -0.00083 1.99489 A45 1.86575 -0.00010 0.00000 -0.00144 -0.00144 1.86430 A46 1.54503 0.00016 0.00000 0.00001 -0.00003 1.54500 A47 1.84238 0.00054 0.00000 0.01942 0.01945 1.86183 A48 2.22743 -0.00024 0.00000 -0.00795 -0.00795 2.21948 A49 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A50 1.99572 0.00010 0.00000 -0.00077 -0.00084 1.99489 A51 1.05882 -0.00018 0.00000 0.00243 0.00242 1.06124 A52 1.80851 0.00013 0.00000 0.01410 0.01406 1.82257 A53 1.80860 0.00013 0.00000 0.01403 0.01399 1.82259 A54 1.86682 -0.00004 0.00000 -0.00115 -0.00136 1.86546 A55 1.86682 -0.00004 0.00000 -0.00114 -0.00136 1.86546 D1 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D2 -2.90055 0.00009 0.00000 0.00132 0.00132 -2.89922 D3 2.90051 -0.00009 0.00000 -0.00129 -0.00129 2.89922 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.59923 -0.00025 0.00000 0.00042 0.00043 -0.59880 D6 2.98747 0.00015 0.00000 0.00874 0.00873 2.99621 D7 1.14022 -0.00022 0.00000 -0.00129 -0.00129 1.13893 D8 2.78461 -0.00015 0.00000 0.00185 0.00186 2.78647 D9 0.08813 0.00025 0.00000 0.01017 0.01016 0.09829 D10 -1.75913 -0.00012 0.00000 0.00015 0.00014 -1.75899 D11 0.59925 0.00025 0.00000 -0.00045 -0.00046 0.59879 D12 -2.98749 -0.00015 0.00000 -0.00872 -0.00871 -2.99621 D13 -1.14025 0.00022 0.00000 0.00130 0.00131 -1.13894 D14 -2.78460 0.00015 0.00000 -0.00186 -0.00187 -2.78647 D15 -0.08816 -0.00025 0.00000 -0.01012 -0.01012 -0.09828 D16 1.75908 0.00012 0.00000 -0.00011 -0.00010 1.75898 D17 -0.56753 -0.00029 0.00000 0.00036 0.00036 -0.56717 D18 1.53643 -0.00027 0.00000 0.00179 0.00180 1.53823 D19 -2.74899 -0.00025 0.00000 0.00046 0.00047 -2.74852 D20 3.00393 0.00011 0.00000 0.00808 0.00808 3.01200 D21 -1.17529 0.00012 0.00000 0.00951 0.00951 -1.16578 D22 0.82247 0.00014 0.00000 0.00818 0.00818 0.83065 D23 1.21971 0.00022 0.00000 0.00317 0.00318 1.22289 D24 -2.95951 0.00023 0.00000 0.00460 0.00461 -2.95489 D25 -0.96175 0.00025 0.00000 0.00327 0.00329 -0.95846 D26 0.98820 -0.00011 0.00000 -0.00185 -0.00185 0.98635 D27 -1.26466 0.00010 0.00000 0.00695 0.00695 -1.25771 D28 3.01327 -0.00010 0.00000 0.00580 0.00579 3.01905 D29 -1.13189 -0.00004 0.00000 -0.00118 -0.00117 -1.13306 D30 2.89843 0.00017 0.00000 0.00762 0.00763 2.90606 D31 0.89318 -0.00003 0.00000 0.00647 0.00647 0.89964 D32 3.11293 0.00001 0.00000 0.00048 0.00050 3.11343 D33 0.86007 0.00022 0.00000 0.00928 0.00930 0.86937 D34 -1.14518 0.00002 0.00000 0.00813 0.00813 -1.13705 D35 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D36 2.08734 0.00000 0.00000 0.00236 0.00237 2.08972 D37 -2.16362 0.00000 0.00000 0.00420 0.00423 -2.15939 D38 -2.08737 0.00000 0.00000 -0.00234 -0.00235 -2.08972 D39 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D40 2.03220 0.00000 0.00000 0.00185 0.00187 2.03407 D41 2.16360 0.00000 0.00000 -0.00419 -0.00422 2.15938 D42 -2.03222 0.00000 0.00000 -0.00184 -0.00186 -2.03408 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D44 1.77453 0.00015 0.00000 0.00487 0.00484 1.77937 D45 -0.41837 0.00011 0.00000 0.00608 0.00605 -0.41232 D46 -2.48883 0.00013 0.00000 0.00450 0.00448 -2.48435 D47 0.56755 0.00029 0.00000 -0.00037 -0.00038 0.56717 D48 -3.00388 -0.00011 0.00000 -0.00813 -0.00813 -3.01200 D49 -1.21967 -0.00022 0.00000 -0.00321 -0.00322 -1.22289 D50 -1.53642 0.00027 0.00000 -0.00181 -0.00181 -1.53823 D51 1.17534 -0.00012 0.00000 -0.00956 -0.00956 1.16578 D52 2.95955 -0.00023 0.00000 -0.00464 -0.00465 2.95490 D53 2.74900 0.00025 0.00000 -0.00047 -0.00048 2.74852 D54 -0.82242 -0.00014 0.00000 -0.00823 -0.00823 -0.83066 D55 0.96178 -0.00025 0.00000 -0.00331 -0.00332 0.95846 D56 0.41825 -0.00011 0.00000 -0.00597 -0.00595 0.41230 D57 -1.77464 -0.00015 0.00000 -0.00478 -0.00475 -1.77939 D58 2.48872 -0.00013 0.00000 -0.00440 -0.00438 2.48434 D59 -0.98802 0.00011 0.00000 0.00172 0.00172 -0.98630 D60 1.26483 -0.00010 0.00000 -0.00707 -0.00708 1.25775 D61 -3.01312 0.00010 0.00000 -0.00592 -0.00590 -3.01902 D62 1.13206 0.00004 0.00000 0.00105 0.00104 1.13311 D63 -2.89827 -0.00017 0.00000 -0.00774 -0.00775 -2.90602 D64 -0.89303 0.00003 0.00000 -0.00658 -0.00658 -0.89961 D65 -3.11275 -0.00001 0.00000 -0.00062 -0.00063 -3.11339 D66 -0.85990 -0.00022 0.00000 -0.00940 -0.00943 -0.86933 D67 1.14534 -0.00002 0.00000 -0.00825 -0.00826 1.13708 D68 -0.45298 0.00014 0.00000 0.00670 0.00668 -0.44630 D69 1.26017 0.00019 0.00000 0.01585 0.01586 1.27603 D70 0.45304 -0.00014 0.00000 -0.00676 -0.00674 0.44631 D71 -1.25996 -0.00019 0.00000 -0.01603 -0.01604 -1.27599 D72 2.59509 0.00007 0.00000 -0.00328 -0.00334 2.59175 D73 -2.59523 -0.00007 0.00000 0.00339 0.00346 -2.59177 D74 0.48273 0.00017 0.00000 -0.00274 -0.00287 0.47986 D75 1.57560 0.00002 0.00000 0.00394 0.00393 1.57953 D76 -1.57573 -0.00002 0.00000 -0.00382 -0.00382 -1.57955 D77 -0.48286 -0.00017 0.00000 0.00285 0.00298 -0.47988 D78 2.20414 0.00038 0.00000 0.03673 0.03668 2.24082 D79 -1.96246 0.00043 0.00000 0.03449 0.03445 -1.92801 D80 0.12122 0.00025 0.00000 0.03808 0.03810 0.15931 D81 -2.20416 -0.00038 0.00000 -0.03671 -0.03666 -2.24082 D82 1.96244 -0.00043 0.00000 -0.03447 -0.03443 1.92802 D83 -0.12123 -0.00025 0.00000 -0.03805 -0.03808 -0.15931 D84 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D85 -1.77242 -0.00001 0.00000 0.00499 0.00501 -1.76741 D86 1.98393 0.00049 0.00000 0.02153 0.02154 2.00548 D87 1.77234 0.00001 0.00000 -0.00496 -0.00497 1.76736 D88 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D89 -2.52682 0.00050 0.00000 0.01650 0.01650 -2.51032 D90 -1.98405 -0.00049 0.00000 -0.02143 -0.02144 -2.00549 D91 2.52681 -0.00050 0.00000 -0.01651 -0.01650 2.51031 D92 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D93 -1.92342 0.00006 0.00000 0.01594 0.01588 -1.90754 D94 0.07578 0.00013 0.00000 0.02375 0.02376 0.09954 D95 2.69210 -0.00041 0.00000 0.00689 0.00686 2.69896 D96 1.92349 -0.00006 0.00000 -0.01600 -0.01594 1.90754 D97 -0.07574 -0.00013 0.00000 -0.02381 -0.02382 -0.09956 D98 -2.69210 0.00041 0.00000 -0.00688 -0.00685 -2.69895 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043241 0.001800 NO RMS Displacement 0.008525 0.001200 NO Predicted change in Energy=-1.120471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119087 -0.703733 -0.656321 2 6 0 2.118974 0.704317 -0.656010 3 6 0 1.176557 1.364975 0.116785 4 6 0 0.726413 0.778928 1.439342 5 6 0 0.726537 -0.779496 1.438997 6 6 0 1.176772 -1.364885 0.116180 7 1 0 2.684622 -1.243680 -1.413323 8 1 0 2.684426 1.244690 -1.412770 9 1 0 1.074498 2.445152 0.022558 10 1 0 1.413362 1.141479 2.216696 11 1 0 1.413546 -1.142283 2.216189 12 1 0 1.074887 -2.445036 0.021474 13 1 0 -0.256828 -1.185018 1.701076 14 1 0 -0.257018 1.184180 1.701593 15 6 0 -2.426962 -0.000242 0.339130 16 6 0 -0.739990 0.694564 -1.000699 17 6 0 -0.739895 -0.694270 -1.000984 18 1 0 -3.504543 -0.000267 0.127873 19 1 0 -0.460864 1.345571 -1.812360 20 1 0 -0.460695 -1.344901 -1.812921 21 1 0 -2.256778 -0.000456 1.424592 22 8 0 -1.820663 -1.148126 -0.248420 23 8 0 -1.820811 1.147966 -0.247941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408050 0.000000 3 C 2.401168 1.386302 0.000000 4 C 2.920552 2.517001 1.515004 0.000000 5 C 2.517001 2.920555 2.559203 1.558424 0.000000 6 C 1.386303 2.401170 2.729860 2.559202 1.515004 7 H 1.088313 2.165219 3.379434 4.007895 3.490744 8 H 2.165220 1.088313 2.151204 3.490744 4.007897 9 H 3.386372 2.140535 1.089071 2.214665 3.539171 10 H 3.486701 2.990224 2.125007 1.098918 2.183275 11 H 2.990222 3.486702 3.278720 2.183276 1.098919 12 H 2.140536 3.386374 3.812559 3.539170 2.214665 13 H 3.381410 3.843161 3.326716 2.211866 1.095510 14 H 3.843156 3.381405 2.144630 1.095510 2.211868 15 C 4.706631 4.706617 3.859870 3.429481 3.429504 16 C 3.201274 2.879685 2.317622 2.848026 3.205570 17 C 2.879697 3.201279 3.026992 3.205551 2.848016 18 H 5.721454 5.721439 4.876136 4.497564 4.497586 19 H 3.491736 2.898952 2.530440 3.507745 4.061669 20 H 2.898981 3.491766 3.707801 4.061660 3.507731 21 H 4.896223 4.896205 3.919509 3.083357 3.083388 22 O 3.985661 4.372461 3.928407 3.612433 3.077579 23 O 4.372455 3.985631 3.027265 3.077574 3.612459 6 7 8 9 10 6 C 0.000000 7 H 2.151205 0.000000 8 H 3.379437 2.488370 0.000000 9 H 3.812559 4.273375 2.468429 0.000000 10 H 3.278720 4.525718 3.846983 2.574613 0.000000 11 H 2.125007 3.846982 4.525718 4.218609 2.283762 12 H 1.089071 2.468429 4.273377 4.890188 4.218608 13 H 2.144635 4.284280 4.924480 4.215210 2.909981 14 H 3.326713 4.924474 4.284275 2.486392 1.748520 15 C 3.859903 5.544864 5.544844 4.282568 4.424575 16 C 3.026999 3.956643 3.492717 2.721026 3.897215 17 C 2.317626 3.492734 3.956653 3.767709 4.284851 18 H 4.876169 6.498240 6.498218 5.192185 5.463749 19 H 3.707787 4.093597 3.172176 2.633124 4.448333 20 H 2.530440 3.172214 4.093640 4.482221 5.092346 21 H 3.919550 5.832393 5.832368 4.363955 3.924458 22 O 3.027298 4.654431 5.232314 4.622449 4.666691 23 O 3.928423 5.232305 4.654390 3.184129 4.066245 11 12 13 14 15 11 H 0.000000 12 H 2.574612 0.000000 13 H 1.748518 2.486398 0.000000 14 H 2.909987 4.215208 2.369198 0.000000 15 C 4.424602 4.282624 2.822777 2.822732 0.000000 16 C 4.284868 3.767719 3.326540 2.788434 2.263575 17 C 3.897207 2.721036 2.788426 3.326509 2.263576 18 H 5.463777 5.192244 3.798191 3.798148 1.098094 19 H 5.092351 4.482207 4.334714 3.523558 3.210243 20 H 4.448321 2.633119 3.523535 4.334690 3.210239 21 H 3.924496 4.364024 2.340818 2.340755 1.098722 22 O 4.066256 3.184185 2.499495 3.418652 1.424939 23 O 4.666717 4.622480 3.418703 2.499488 1.424940 16 17 18 19 20 16 C 0.000000 17 C 1.388834 0.000000 18 H 3.065815 3.065818 0.000000 19 H 1.077272 2.212948 3.852242 0.000000 20 H 2.212946 1.077272 3.852237 2.690472 0.000000 21 H 2.943763 2.943762 1.799555 3.938903 3.938901 22 O 2.264792 1.392982 2.072348 3.242450 2.082282 23 O 1.392980 2.264793 2.072349 2.082285 3.242448 21 22 23 21 H 0.000000 22 O 2.075166 0.000000 23 O 2.075165 2.296092 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 2.110578 -0.703990 -0.723662 2 6 0 2.110560 0.704060 -0.723625 3 6 0 1.194019 1.364931 0.079515 4 6 0 0.787435 0.779172 1.416232 5 6 0 0.787455 -0.779252 1.416193 6 6 0 1.194052 -1.364929 0.079443 7 1 0 2.650964 -1.244123 -1.498687 8 1 0 2.650934 1.244248 -1.498621 9 1 0 1.088991 2.445096 -0.011529 10 1 0 1.499517 1.141830 2.170580 11 1 0 1.499549 -1.141932 2.170519 12 1 0 1.089055 -2.445092 -0.011658 13 1 0 -0.186815 -1.184658 1.710445 14 1 0 -0.186847 1.184540 1.710499 15 6 0 -2.400355 -0.000006 0.420132 16 6 0 -0.758168 0.694428 -0.974413 17 6 0 -0.758164 -0.694407 -0.974426 18 1 0 -3.484282 -0.000001 0.244311 19 1 0 -0.505759 1.345257 -1.794916 20 1 0 -0.505767 -1.345215 -1.794950 21 1 0 -2.194683 -0.000019 1.499432 22 8 0 -1.813710 -1.148044 -0.186750 23 8 0 -1.813707 1.148048 -0.186720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093592 1.0139479 0.9497369 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 650.6377355956 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex 2\No Imaginary\Exo\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000050 -0.002105 0.000012 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=164757679. 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) = -500.488665611 A.U. after 10 cycles NFock= 10 Conv=0.99D-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 -0.000040138 -0.000064657 0.000006340 2 6 -0.000039012 0.000063954 0.000006697 3 6 0.000351144 -0.000045273 -0.000025968 4 6 -0.000000747 -0.000013711 0.000014305 5 6 -0.000000382 0.000013908 0.000014612 6 6 0.000351165 0.000045982 -0.000025572 7 1 0.000016116 -0.000007423 0.000024887 8 1 0.000016025 0.000007296 0.000024779 9 1 -0.000034722 -0.000006109 0.000011569 10 1 0.000023367 -0.000003197 -0.000048192 11 1 0.000023596 0.000003529 -0.000048141 12 1 -0.000034824 0.000006089 0.000011410 13 1 -0.000009432 0.000088846 0.000076335 14 1 -0.000009033 -0.000089073 0.000076839 15 6 -0.000089606 0.000000131 -0.000595034 16 6 -0.000280859 -0.000244196 0.000055233 17 6 -0.000282245 0.000243926 0.000052666 18 1 0.000069489 -0.000000074 -0.000028596 19 1 0.000050687 0.000006840 0.000046075 20 1 0.000051091 -0.000006746 0.000046071 21 1 0.000193113 -0.000000041 -0.000109022 22 8 -0.000161837 0.000156470 0.000206827 23 8 -0.000162956 -0.000156471 0.000205882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595034 RMS 0.000131839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319771 RMS 0.000061498 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 --- -0.04202 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05028 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08225 0.08325 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15475 0.16218 Eigenvalues --- 0.16905 0.18874 0.22982 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29809 0.30384 Eigenvalues --- 0.30981 0.32066 0.33282 0.33972 0.35163 Eigenvalues --- 0.35183 0.36041 0.36144 0.38801 0.38923 Eigenvalues --- 0.40705 0.40971 0.43202 Eigenvectors required to have negative eigenvalues: R8 R16 D91 D89 D98 1 0.56347 0.56336 0.17295 -0.17290 -0.14696 D95 R23 D85 D87 D11 1 0.14692 -0.13292 0.11390 -0.11384 -0.10520 RFO step: Lambda0=2.361079868D-06 Lambda=-7.90119165D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185888 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R2 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62016 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R7 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R8 4.37967 0.00023 0.00000 -0.00239 -0.00239 4.37729 R9 2.94499 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R10 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R11 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 R12 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86321 R13 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R14 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 4.37968 0.00023 0.00000 -0.00235 -0.00235 4.37733 R17 4.42351 0.00003 0.00000 0.01163 0.01163 4.43514 R18 4.42339 0.00003 0.00000 0.01176 0.01176 4.43515 R19 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R20 2.07628 0.00007 0.00000 -0.00014 -0.00014 2.07615 R21 2.69274 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R22 2.69275 -0.00032 0.00000 -0.00111 -0.00112 2.69163 R23 2.62452 -0.00016 0.00000 0.00067 0.00067 2.62519 R24 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R25 2.63235 -0.00001 0.00000 -0.00017 -0.00017 2.63218 R26 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R27 2.63235 -0.00001 0.00000 -0.00017 -0.00017 2.63218 A1 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A2 2.09016 0.00002 0.00000 0.00030 0.00030 2.09045 A3 2.09926 0.00001 0.00000 0.00009 0.00009 2.09934 A4 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A5 2.09016 0.00002 0.00000 0.00029 0.00029 2.09046 A6 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A7 2.09934 0.00002 0.00000 -0.00033 -0.00033 2.09901 A8 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08071 A9 1.72695 0.00007 0.00000 0.00047 0.00047 1.72742 A10 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A11 1.63416 -0.00006 0.00000 0.00084 0.00084 1.63499 A12 1.73929 -0.00002 0.00000 0.00047 0.00047 1.73975 A13 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A14 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A15 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A16 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A17 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A18 1.84396 0.00003 0.00000 0.00036 0.00037 1.84432 A19 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A20 1.90713 -0.00001 0.00000 0.00026 0.00026 1.90739 A21 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94903 A22 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A23 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A24 1.84396 0.00003 0.00000 0.00036 0.00037 1.84432 A25 2.09934 0.00002 0.00000 -0.00032 -0.00032 2.09902 A26 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A27 1.72696 0.00007 0.00000 0.00045 0.00045 1.72741 A28 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01639 A29 1.63415 -0.00006 0.00000 0.00084 0.00084 1.63498 A30 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A31 2.15477 0.00002 0.00000 0.00108 0.00107 2.15584 A32 2.15481 0.00002 0.00000 0.00103 0.00102 2.15583 A33 1.91991 0.00011 0.00000 0.00078 0.00078 1.92068 A34 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91617 A35 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91617 A36 1.91909 -0.00013 0.00000 -0.00110 -0.00110 1.91799 A37 1.91909 -0.00013 0.00000 -0.00110 -0.00110 1.91799 A38 1.87365 0.00017 0.00000 0.00067 0.00067 1.87431 A39 1.86430 -0.00001 0.00000 -0.00004 -0.00004 1.86426 A40 1.54501 -0.00007 0.00000 -0.00032 -0.00032 1.54468 A41 1.86180 0.00011 0.00000 0.00302 0.00302 1.86482 A42 2.21948 0.00003 0.00000 -0.00102 -0.00102 2.21846 A43 1.90250 -0.00002 0.00000 -0.00026 -0.00026 1.90224 A44 1.99489 -0.00001 0.00000 -0.00016 -0.00016 1.99473 A45 1.86430 -0.00002 0.00000 -0.00005 -0.00006 1.86425 A46 1.54500 -0.00007 0.00000 -0.00033 -0.00033 1.54467 A47 1.86183 0.00011 0.00000 0.00299 0.00299 1.86483 A48 2.21948 0.00003 0.00000 -0.00101 -0.00101 2.21847 A49 1.90250 -0.00002 0.00000 -0.00026 -0.00026 1.90224 A50 1.99489 -0.00001 0.00000 -0.00015 -0.00015 1.99473 A51 1.06124 -0.00005 0.00000 -0.00403 -0.00402 1.05722 A52 1.82257 0.00011 0.00000 0.00108 0.00108 1.82365 A53 1.82259 0.00011 0.00000 0.00106 0.00106 1.82365 A54 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A55 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.89922 -0.00001 0.00000 -0.00076 -0.00076 -2.89998 D3 2.89922 0.00001 0.00000 0.00076 0.00076 2.89998 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.59880 0.00001 0.00000 -0.00134 -0.00134 -0.60014 D6 2.99621 0.00000 0.00000 0.00067 0.00067 2.99687 D7 1.13893 -0.00002 0.00000 -0.00015 -0.00015 1.13878 D8 2.78647 0.00000 0.00000 -0.00214 -0.00214 2.78433 D9 0.09829 -0.00001 0.00000 -0.00013 -0.00013 0.09816 D10 -1.75899 -0.00003 0.00000 -0.00095 -0.00095 -1.75993 D11 0.59879 -0.00001 0.00000 0.00136 0.00136 0.60015 D12 -2.99621 0.00000 0.00000 -0.00067 -0.00067 -2.99688 D13 -1.13894 0.00002 0.00000 0.00016 0.00016 -1.13878 D14 -2.78647 0.00000 0.00000 0.00214 0.00214 -2.78432 D15 -0.09828 0.00001 0.00000 0.00011 0.00011 -0.09817 D16 1.75898 0.00003 0.00000 0.00095 0.00095 1.75993 D17 -0.56717 0.00000 0.00000 -0.00130 -0.00130 -0.56847 D18 1.53823 -0.00002 0.00000 -0.00122 -0.00122 1.53701 D19 -2.74852 0.00001 0.00000 -0.00059 -0.00058 -2.74910 D20 3.01200 -0.00001 0.00000 0.00057 0.00057 3.01257 D21 -1.16578 -0.00002 0.00000 0.00065 0.00065 -1.16513 D22 0.83065 0.00001 0.00000 0.00128 0.00129 0.83194 D23 1.22289 0.00005 0.00000 -0.00031 -0.00031 1.22259 D24 -2.95489 0.00003 0.00000 -0.00022 -0.00022 -2.95512 D25 -0.95846 0.00006 0.00000 0.00041 0.00041 -0.95804 D26 0.98635 0.00000 0.00000 0.00003 0.00003 0.98638 D27 -1.25771 0.00000 0.00000 0.00124 0.00124 -1.25647 D28 3.01905 0.00002 0.00000 0.00118 0.00118 3.02023 D29 -1.13306 -0.00002 0.00000 0.00010 0.00010 -1.13296 D30 2.90606 -0.00002 0.00000 0.00131 0.00131 2.90737 D31 0.89964 0.00000 0.00000 0.00124 0.00125 0.90089 D32 3.11343 0.00001 0.00000 0.00026 0.00026 3.11369 D33 0.86937 0.00001 0.00000 0.00147 0.00147 0.87084 D34 -1.13705 0.00003 0.00000 0.00140 0.00140 -1.13565 D35 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D36 2.08972 -0.00001 0.00000 -0.00017 -0.00017 2.08955 D37 -2.15939 0.00001 0.00000 -0.00004 -0.00004 -2.15943 D38 -2.08972 0.00001 0.00000 0.00020 0.00020 -2.08952 D39 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D40 2.03407 0.00002 0.00000 0.00015 0.00015 2.03422 D41 2.15938 -0.00001 0.00000 0.00007 0.00007 2.15946 D42 -2.03408 -0.00002 0.00000 -0.00011 -0.00011 -2.03419 D43 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D44 1.77937 -0.00005 0.00000 -0.00538 -0.00538 1.77400 D45 -0.41232 -0.00004 0.00000 -0.00503 -0.00503 -0.41735 D46 -2.48435 -0.00004 0.00000 -0.00513 -0.00513 -2.48948 D47 0.56717 0.00000 0.00000 0.00128 0.00128 0.56845 D48 -3.01200 0.00001 0.00000 -0.00057 -0.00057 -3.01257 D49 -1.22289 -0.00005 0.00000 0.00030 0.00030 -1.22259 D50 -1.53823 0.00002 0.00000 0.00119 0.00119 -1.53703 D51 1.16578 0.00002 0.00000 -0.00066 -0.00065 1.16513 D52 2.95490 -0.00003 0.00000 0.00021 0.00021 2.95511 D53 2.74852 -0.00001 0.00000 0.00056 0.00056 2.74908 D54 -0.83066 -0.00001 0.00000 -0.00129 -0.00129 -0.83194 D55 0.95846 -0.00006 0.00000 -0.00042 -0.00042 0.95804 D56 0.41230 0.00004 0.00000 0.00503 0.00503 0.41733 D57 -1.77939 0.00005 0.00000 0.00538 0.00538 -1.77401 D58 2.48434 0.00004 0.00000 0.00513 0.00513 2.48947 D59 -0.98630 0.00000 0.00000 -0.00007 -0.00007 -0.98637 D60 1.25775 0.00000 0.00000 -0.00128 -0.00128 1.25648 D61 -3.01902 -0.00002 0.00000 -0.00121 -0.00121 -3.02023 D62 1.13311 0.00002 0.00000 -0.00014 -0.00014 1.13297 D63 -2.90602 0.00002 0.00000 -0.00134 -0.00134 -2.90737 D64 -0.89961 0.00000 0.00000 -0.00127 -0.00128 -0.90089 D65 -3.11339 -0.00001 0.00000 -0.00030 -0.00030 -3.11368 D66 -0.86933 -0.00001 0.00000 -0.00150 -0.00150 -0.87083 D67 1.13708 -0.00003 0.00000 -0.00143 -0.00143 1.13565 D68 -0.44630 -0.00004 0.00000 -0.00509 -0.00509 -0.45139 D69 1.27603 0.00002 0.00000 -0.00513 -0.00514 1.27089 D70 0.44631 0.00004 0.00000 0.00509 0.00509 0.45140 D71 -1.27599 -0.00002 0.00000 0.00511 0.00511 -1.27089 D72 2.59175 0.00001 0.00000 0.00195 0.00195 2.59370 D73 -2.59177 -0.00001 0.00000 -0.00192 -0.00192 -2.59369 D74 0.47986 0.00003 0.00000 0.00169 0.00169 0.48155 D75 1.57953 0.00001 0.00000 -0.00218 -0.00218 1.57735 D76 -1.57955 -0.00001 0.00000 0.00220 0.00220 -1.57734 D77 -0.47988 -0.00003 0.00000 -0.00167 -0.00166 -0.48155 D78 2.24082 0.00002 0.00000 0.00040 0.00040 2.24122 D79 -1.92801 0.00007 0.00000 0.00090 0.00090 -1.92711 D80 0.15931 -0.00006 0.00000 -0.00065 -0.00065 0.15866 D81 -2.24082 -0.00002 0.00000 -0.00040 -0.00041 -2.24122 D82 1.92802 -0.00007 0.00000 -0.00091 -0.00091 1.92711 D83 -0.15931 0.00006 0.00000 0.00064 0.00064 -0.15866 D84 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D85 -1.76741 0.00010 0.00000 0.00097 0.00097 -1.76644 D86 2.00548 0.00011 0.00000 0.00336 0.00336 2.00884 D87 1.76736 -0.00010 0.00000 -0.00091 -0.00091 1.76645 D88 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D89 -2.51032 0.00001 0.00000 0.00243 0.00243 -2.50789 D90 -2.00549 -0.00011 0.00000 -0.00335 -0.00335 -2.00884 D91 2.51031 -0.00001 0.00000 -0.00240 -0.00240 2.50791 D92 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D93 -1.90754 -0.00008 0.00000 -0.00184 -0.00184 -1.90938 D94 0.09954 -0.00005 0.00000 -0.00045 -0.00045 0.09909 D95 2.69896 -0.00004 0.00000 -0.00288 -0.00288 2.69608 D96 1.90754 0.00008 0.00000 0.00183 0.00183 1.90937 D97 -0.09956 0.00005 0.00000 0.00046 0.00046 -0.09910 D98 -2.69895 0.00004 0.00000 0.00285 0.00285 -2.69609 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009792 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.769976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118847 -0.703608 -0.657079 2 6 0 2.118741 0.704181 -0.656773 3 6 0 1.176406 1.364685 0.116660 4 6 0 0.728517 0.778820 1.440224 5 6 0 0.728628 -0.779373 1.439882 6 6 0 1.176616 -1.364593 0.116068 7 1 0 2.684513 -1.243834 -1.413769 8 1 0 2.684325 1.244822 -1.413227 9 1 0 1.074596 2.444944 0.023055 10 1 0 1.416894 1.141627 2.216139 11 1 0 1.417047 -1.142421 2.215647 12 1 0 1.074965 -2.444826 0.021988 13 1 0 -0.254599 -1.184060 1.703825 14 1 0 -0.254764 1.183252 1.704354 15 6 0 -2.430291 -0.000257 0.336203 16 6 0 -0.740113 0.694751 -0.998537 17 6 0 -0.740020 -0.694440 -0.998844 18 1 0 -3.507339 -0.000284 0.122692 19 1 0 -0.460734 1.344904 -1.810811 20 1 0 -0.460539 -1.344200 -1.811397 21 1 0 -2.261564 -0.000488 1.421819 22 8 0 -1.822671 -1.147938 -0.248945 23 8 0 -1.822828 1.147766 -0.248435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407789 0.000000 3 C 2.400980 1.386528 0.000000 4 C 2.920496 2.517080 1.515145 0.000000 5 C 2.517082 2.920499 2.558985 1.558193 0.000000 6 C 1.386527 2.400981 2.729278 2.558985 1.515144 7 H 1.088302 2.165157 3.379493 4.007783 3.490635 8 H 2.165157 1.088301 2.151452 3.490635 4.007786 9 H 3.386211 2.140715 1.089077 2.214522 3.538830 10 H 3.486117 2.989577 2.124947 1.098879 2.183237 11 H 2.989588 3.486132 3.278602 2.183237 1.098879 12 H 2.140716 3.386212 3.812037 3.538830 2.214522 13 H 3.382004 3.843257 3.326104 2.211086 1.095524 14 H 3.843259 3.382005 2.145213 1.095523 2.211086 15 C 4.709137 4.709133 3.862581 3.435680 3.435680 16 C 3.200884 2.879226 2.316360 2.848069 3.205640 17 C 2.879237 3.200885 3.026059 3.205643 2.848074 18 H 5.723345 5.723340 4.878590 4.503928 4.503930 19 H 3.490235 2.897589 2.528985 3.507705 4.061298 20 H 2.897592 3.490230 3.706083 4.061294 3.507701 21 H 4.899408 4.899406 3.922598 3.090023 3.090022 22 O 3.987427 4.373946 3.929555 3.615833 3.081738 23 O 4.373943 3.987415 3.029151 3.081729 3.615828 6 7 8 9 10 6 C 0.000000 7 H 2.151450 0.000000 8 H 3.379494 2.488656 0.000000 9 H 3.812038 4.273568 2.468690 0.000000 10 H 3.278592 4.524766 3.845689 2.573989 0.000000 11 H 2.124947 3.845700 4.524782 4.218285 2.284048 12 H 1.089077 2.468689 4.273568 4.889771 4.218277 13 H 2.145213 4.285013 4.924709 4.214430 2.909497 14 H 3.326111 4.924712 4.285015 2.487134 1.748741 15 C 3.862596 5.547081 5.547074 4.285010 4.431579 16 C 3.026068 3.957094 3.493040 2.720294 3.896988 17 C 2.316382 3.493053 3.957093 3.767339 4.284802 18 H 4.878608 6.499705 6.499695 5.194536 5.471248 19 H 3.706096 4.092894 3.171669 2.632564 4.447823 20 H 2.528994 3.171677 4.092890 4.481013 5.091673 21 H 3.922608 5.835250 5.835247 4.366537 3.932738 22 O 3.029174 4.656256 5.233915 4.623521 4.670496 23 O 3.929564 5.233916 4.656242 3.186134 4.070622 11 12 13 14 15 11 H 0.000000 12 H 2.573988 0.000000 13 H 1.748741 2.487136 0.000000 14 H 2.909489 4.214438 2.367312 0.000000 15 C 4.431575 4.285029 2.829385 2.829391 0.000000 16 C 4.284801 3.767350 3.326922 2.789233 2.263022 17 C 3.896996 2.720316 2.789226 3.326933 2.263020 18 H 5.471245 5.194559 3.805473 3.805477 1.098007 19 H 5.091680 4.481024 4.334837 3.524903 3.209094 20 H 4.447822 2.632575 3.524889 4.334843 3.209095 21 H 3.932728 4.366548 2.346973 2.346980 1.098650 22 O 4.070629 3.186161 2.504689 3.421719 1.424349 23 O 4.670487 4.623533 3.421707 2.504690 1.424349 16 17 18 19 20 16 C 0.000000 17 C 1.389191 0.000000 18 H 3.065577 3.065575 0.000000 19 H 1.077284 2.212739 3.850943 0.000000 20 H 2.212741 1.077284 3.850948 2.689105 0.000000 21 H 2.942158 2.942155 1.799913 3.937380 3.937377 22 O 2.264800 1.392890 2.072035 3.241690 2.082109 23 O 1.392891 2.264798 2.072036 2.082109 3.241694 21 22 23 21 H 0.000000 22 O 2.073818 0.000000 23 O 2.073820 2.295704 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 2.110197 -0.703887 -0.725770 2 6 0 2.110189 0.703903 -0.725765 3 6 0 1.194274 1.364638 0.078590 4 6 0 0.790838 0.779089 1.416512 5 6 0 0.790839 -0.779105 1.416504 6 6 0 1.194292 -1.364640 0.078582 7 1 0 2.650220 -1.244314 -1.500827 8 1 0 2.650207 1.244342 -1.500818 9 1 0 1.089461 2.444885 -0.011793 10 1 0 1.504788 1.142013 2.168905 11 1 0 1.504780 -1.142035 2.168903 12 1 0 1.089485 -2.444886 -0.011814 13 1 0 -0.183041 -1.183666 1.713250 14 1 0 -0.183040 1.183646 1.713273 15 6 0 -2.403156 -0.000004 0.418858 16 6 0 -0.758492 0.694600 -0.971780 17 6 0 -0.758496 -0.694591 -0.971790 18 1 0 -3.486738 0.000000 0.241466 19 1 0 -0.506377 1.344559 -1.793079 20 1 0 -0.506371 -1.344545 -1.793089 21 1 0 -2.198237 -0.000014 1.498228 22 8 0 -1.815506 -1.147852 -0.186025 23 8 0 -1.815501 1.147852 -0.186007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100676 1.0129540 0.9488502 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 650.5599239387 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex 2\No Imaginary\Exo\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000345 0.000002 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668692 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 -0.000032877 -0.000052723 0.000004790 2 6 -0.000033043 0.000052506 0.000005128 3 6 0.000103836 -0.000010170 0.000023050 4 6 -0.000006234 0.000002302 -0.000036085 5 6 -0.000006370 -0.000002422 -0.000035603 6 6 0.000103180 0.000010345 0.000023017 7 1 0.000004805 -0.000004392 0.000008033 8 1 0.000004780 0.000004402 0.000007987 9 1 -0.000028262 -0.000005800 -0.000014131 10 1 0.000012026 0.000000392 -0.000006316 11 1 0.000012014 -0.000000310 -0.000006295 12 1 -0.000028083 0.000005796 -0.000014119 13 1 0.000003166 0.000010019 0.000046569 14 1 0.000002876 -0.000010056 0.000046759 15 6 -0.000095288 0.000000095 -0.000002471 16 6 -0.000053719 -0.000130482 -0.000034288 17 6 -0.000053336 0.000130290 -0.000034529 18 1 0.000003033 0.000000021 -0.000014798 19 1 0.000023169 0.000017855 0.000031819 20 1 0.000023084 -0.000017850 0.000031636 21 1 0.000016857 0.000000155 0.000010768 22 8 0.000012502 -0.000069938 -0.000020498 23 8 0.000011884 0.000069965 -0.000020422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130482 RMS 0.000039339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049547 RMS 0.000012857 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00052 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01440 0.01478 0.01492 Eigenvalues --- 0.01812 0.01976 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08874 0.09330 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15476 0.16190 Eigenvalues --- 0.16905 0.18890 0.23025 0.23904 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30384 Eigenvalues --- 0.30980 0.32064 0.33286 0.33983 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40705 0.40978 0.43196 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 0.56673 0.56673 0.16924 -0.16905 -0.14599 D95 R23 D85 D87 D5 1 0.14583 -0.13203 0.11798 -0.11771 0.10464 RFO step: Lambda0=2.239306470D-07 Lambda=-9.64479325D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113578 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R2 2.62016 -0.00004 0.00000 0.00018 0.00018 2.62034 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 2.62016 -0.00004 0.00000 0.00017 0.00017 2.62033 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86321 -0.00001 0.00000 -0.00006 -0.00006 2.86315 R7 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R8 4.37729 0.00004 0.00000 -0.00156 -0.00156 4.37573 R9 2.94456 -0.00001 0.00000 -0.00006 -0.00007 2.94449 R10 2.07658 0.00000 0.00000 0.00002 0.00002 2.07661 R11 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R12 2.86321 -0.00001 0.00000 -0.00005 -0.00005 2.86315 R13 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R14 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R15 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R16 4.37733 0.00004 0.00000 -0.00177 -0.00177 4.37556 R17 4.43514 0.00001 0.00000 0.00833 0.00833 4.44347 R18 4.43515 0.00001 0.00000 0.00833 0.00834 4.44348 R19 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R20 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R21 2.69163 0.00003 0.00000 0.00033 0.00033 2.69196 R22 2.69163 0.00003 0.00000 0.00033 0.00033 2.69196 R23 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R24 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03575 R25 2.63218 0.00002 0.00000 0.00004 0.00004 2.63222 R26 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R27 2.63218 0.00002 0.00000 0.00006 0.00006 2.63224 A1 2.06752 0.00000 0.00000 -0.00012 -0.00012 2.06740 A2 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A3 2.09934 0.00000 0.00000 0.00005 0.00005 2.09939 A4 2.06752 0.00000 0.00000 -0.00011 -0.00011 2.06741 A5 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A6 2.09935 0.00000 0.00000 0.00004 0.00004 2.09938 A7 2.09901 0.00000 0.00000 -0.00032 -0.00032 2.09869 A8 2.08071 0.00000 0.00000 0.00015 0.00015 2.08086 A9 1.72742 0.00000 0.00000 -0.00007 -0.00007 1.72735 A10 2.01638 0.00000 0.00000 0.00004 0.00004 2.01642 A11 1.63499 0.00000 0.00000 0.00088 0.00088 1.63587 A12 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A13 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A14 1.87965 -0.00001 0.00000 -0.00024 -0.00025 1.87941 A15 1.91048 0.00001 0.00000 0.00062 0.00062 1.91110 A16 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A17 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A18 1.84432 0.00000 0.00000 -0.00008 -0.00008 1.84425 A19 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A20 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A21 1.94903 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A22 1.87966 -0.00001 0.00000 -0.00025 -0.00025 1.87940 A23 1.91048 0.00001 0.00000 0.00062 0.00062 1.91110 A24 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84425 A25 2.09902 0.00000 0.00000 -0.00034 -0.00034 2.09867 A26 2.08072 0.00000 0.00000 0.00014 0.00014 2.08085 A27 1.72741 0.00000 0.00000 -0.00003 -0.00003 1.72739 A28 2.01639 0.00000 0.00000 0.00003 0.00003 2.01641 A29 1.63498 0.00000 0.00000 0.00093 0.00093 1.63591 A30 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A31 2.15584 0.00001 0.00000 0.00000 0.00000 2.15584 A32 2.15583 0.00001 0.00000 0.00001 0.00001 2.15584 A33 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A34 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A35 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A36 1.91799 -0.00001 0.00000 -0.00009 -0.00009 1.91790 A37 1.91799 -0.00001 0.00000 -0.00009 -0.00009 1.91790 A38 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A39 1.86426 0.00000 0.00000 0.00003 0.00003 1.86429 A40 1.54468 -0.00002 0.00000 -0.00054 -0.00054 1.54414 A41 1.86482 0.00000 0.00000 0.00073 0.00073 1.86555 A42 2.21846 0.00001 0.00000 0.00000 0.00000 2.21846 A43 1.90224 0.00002 0.00000 0.00010 0.00010 1.90234 A44 1.99473 -0.00002 0.00000 -0.00020 -0.00020 1.99453 A45 1.86425 0.00000 0.00000 0.00008 0.00008 1.86433 A46 1.54467 -0.00002 0.00000 -0.00048 -0.00048 1.54420 A47 1.86483 0.00000 0.00000 0.00073 0.00073 1.86556 A48 2.21847 0.00001 0.00000 -0.00003 -0.00003 2.21844 A49 1.90224 0.00002 0.00000 0.00008 0.00008 1.90232 A50 1.99473 -0.00002 0.00000 -0.00022 -0.00022 1.99452 A51 1.05722 -0.00001 0.00000 -0.00234 -0.00234 1.05488 A52 1.82365 0.00001 0.00000 -0.00009 -0.00010 1.82355 A53 1.82365 0.00001 0.00000 -0.00011 -0.00011 1.82354 A54 1.86546 -0.00001 0.00000 0.00000 0.00000 1.86546 A55 1.86546 -0.00001 0.00000 0.00000 0.00000 1.86546 D1 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 D2 -2.89998 0.00000 0.00000 -0.00005 -0.00005 -2.90003 D3 2.89998 0.00000 0.00000 0.00007 0.00007 2.90005 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60014 0.00000 0.00000 -0.00097 -0.00097 -0.60112 D6 2.99687 -0.00001 0.00000 -0.00054 -0.00054 2.99633 D7 1.13878 0.00000 0.00000 0.00002 0.00002 1.13880 D8 2.78433 0.00000 0.00000 -0.00103 -0.00103 2.78330 D9 0.09816 -0.00001 0.00000 -0.00059 -0.00059 0.09757 D10 -1.75993 0.00000 0.00000 -0.00004 -0.00004 -1.75997 D11 0.60015 0.00000 0.00000 0.00091 0.00091 0.60106 D12 -2.99688 0.00001 0.00000 0.00058 0.00058 -2.99630 D13 -1.13878 0.00000 0.00000 0.00000 0.00000 -1.13879 D14 -2.78432 0.00000 0.00000 0.00099 0.00099 -2.78333 D15 -0.09817 0.00001 0.00000 0.00066 0.00066 -0.09751 D16 1.75993 0.00000 0.00000 0.00008 0.00008 1.76000 D17 -0.56847 0.00000 0.00000 -0.00086 -0.00086 -0.56933 D18 1.53701 0.00000 0.00000 -0.00120 -0.00120 1.53581 D19 -2.74910 0.00000 0.00000 -0.00111 -0.00110 -2.75020 D20 3.01257 -0.00001 0.00000 -0.00057 -0.00057 3.01200 D21 -1.16513 -0.00001 0.00000 -0.00091 -0.00091 -1.16604 D22 0.83194 -0.00001 0.00000 -0.00081 -0.00081 0.83113 D23 1.22259 0.00000 0.00000 -0.00046 -0.00046 1.22212 D24 -2.95512 0.00000 0.00000 -0.00081 -0.00081 -2.95592 D25 -0.95804 0.00000 0.00000 -0.00071 -0.00071 -0.95875 D26 0.98638 0.00000 0.00000 0.00012 0.00012 0.98650 D27 -1.25647 0.00000 0.00000 0.00031 0.00031 -1.25616 D28 3.02023 0.00002 0.00000 0.00061 0.00061 3.02084 D29 -1.13296 0.00000 0.00000 0.00026 0.00027 -1.13270 D30 2.90737 -0.00001 0.00000 0.00045 0.00046 2.90783 D31 0.90089 0.00002 0.00000 0.00076 0.00076 0.90165 D32 3.11369 0.00000 0.00000 0.00011 0.00011 3.11380 D33 0.87084 -0.00001 0.00000 0.00030 0.00030 0.87114 D34 -1.13565 0.00002 0.00000 0.00060 0.00060 -1.13504 D35 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D36 2.08955 -0.00001 0.00000 -0.00048 -0.00048 2.08907 D37 -2.15943 -0.00001 0.00000 -0.00072 -0.00072 -2.16016 D38 -2.08952 0.00001 0.00000 0.00038 0.00038 -2.08915 D39 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D40 2.03422 0.00000 0.00000 -0.00029 -0.00030 2.03392 D41 2.15946 0.00001 0.00000 0.00062 0.00062 2.16008 D42 -2.03419 0.00000 0.00000 0.00019 0.00019 -2.03400 D43 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D44 1.77400 -0.00001 0.00000 -0.00323 -0.00323 1.77076 D45 -0.41735 -0.00001 0.00000 -0.00352 -0.00352 -0.42086 D46 -2.48948 -0.00001 0.00000 -0.00326 -0.00326 -2.49274 D47 0.56845 0.00000 0.00000 0.00095 0.00095 0.56940 D48 -3.01257 0.00001 0.00000 0.00056 0.00056 -3.01201 D49 -1.22259 0.00000 0.00000 0.00048 0.00048 -1.22211 D50 -1.53703 0.00000 0.00000 0.00130 0.00130 -1.53574 D51 1.16513 0.00001 0.00000 0.00091 0.00091 1.16604 D52 2.95511 0.00000 0.00000 0.00083 0.00083 2.95594 D53 2.74908 0.00000 0.00000 0.00120 0.00120 2.75028 D54 -0.83194 0.00001 0.00000 0.00081 0.00081 -0.83114 D55 0.95804 0.00000 0.00000 0.00073 0.00073 0.95877 D56 0.41733 0.00001 0.00000 0.00359 0.00359 0.42093 D57 -1.77401 0.00001 0.00000 0.00331 0.00331 -1.77070 D58 2.48947 0.00001 0.00000 0.00334 0.00334 2.49281 D59 -0.98637 0.00000 0.00000 -0.00014 -0.00014 -0.98651 D60 1.25648 0.00000 0.00000 -0.00033 -0.00033 1.25615 D61 -3.02023 -0.00002 0.00000 -0.00063 -0.00063 -3.02085 D62 1.13297 0.00000 0.00000 -0.00029 -0.00029 1.13268 D63 -2.90737 0.00001 0.00000 -0.00048 -0.00048 -2.90785 D64 -0.90089 -0.00002 0.00000 -0.00078 -0.00078 -0.90167 D65 -3.11368 0.00000 0.00000 -0.00013 -0.00013 -3.11382 D66 -0.87083 0.00001 0.00000 -0.00032 -0.00032 -0.87116 D67 1.13565 -0.00002 0.00000 -0.00062 -0.00062 1.13503 D68 -0.45139 -0.00001 0.00000 -0.00360 -0.00360 -0.45499 D69 1.27089 -0.00001 0.00000 -0.00408 -0.00408 1.26681 D70 0.45140 0.00001 0.00000 0.00356 0.00356 0.45496 D71 -1.27089 0.00001 0.00000 0.00403 0.00403 -1.26686 D72 2.59370 0.00000 0.00000 0.00124 0.00124 2.59494 D73 -2.59369 0.00000 0.00000 -0.00124 -0.00124 -2.59493 D74 0.48155 -0.00001 0.00000 0.00118 0.00118 0.48274 D75 1.57735 -0.00001 0.00000 -0.00130 -0.00130 1.57606 D76 -1.57734 0.00001 0.00000 0.00129 0.00129 -1.57605 D77 -0.48155 0.00001 0.00000 -0.00119 -0.00119 -0.48273 D78 2.24122 0.00000 0.00000 -0.00100 -0.00100 2.24022 D79 -1.92711 0.00002 0.00000 -0.00079 -0.00079 -1.92790 D80 0.15866 0.00000 0.00000 -0.00096 -0.00096 0.15771 D81 -2.24122 0.00000 0.00000 0.00101 0.00101 -2.24021 D82 1.92711 -0.00002 0.00000 0.00081 0.00081 1.92792 D83 -0.15866 0.00000 0.00000 0.00097 0.00097 -0.15769 D84 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D85 -1.76644 0.00002 0.00000 0.00059 0.00059 -1.76585 D86 2.00884 0.00001 0.00000 0.00095 0.00094 2.00979 D87 1.76645 -0.00002 0.00000 -0.00069 -0.00069 1.76577 D88 0.00002 0.00000 0.00000 -0.00011 -0.00011 -0.00009 D89 -2.50789 -0.00001 0.00000 0.00025 0.00025 -2.50764 D90 -2.00884 -0.00001 0.00000 -0.00091 -0.00091 -2.00976 D91 2.50791 0.00001 0.00000 -0.00033 -0.00033 2.50757 D92 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D93 -1.90938 -0.00001 0.00000 -0.00109 -0.00109 -1.91047 D94 0.09909 0.00000 0.00000 -0.00061 -0.00061 0.09848 D95 2.69608 0.00002 0.00000 -0.00074 -0.00074 2.69533 D96 1.90937 0.00001 0.00000 0.00109 0.00109 1.91047 D97 -0.09910 0.00000 0.00000 0.00058 0.00058 -0.09852 D98 -2.69609 -0.00002 0.00000 0.00083 0.00083 -2.69527 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006289 0.001800 NO RMS Displacement 0.001136 0.001200 YES Predicted change in Energy=-3.702710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118402 -0.703595 -0.657319 2 6 0 2.118313 0.704161 -0.657005 3 6 0 1.176009 1.364583 0.116698 4 6 0 0.729583 0.778814 1.440760 5 6 0 0.729694 -0.779345 1.440416 6 6 0 1.176154 -1.364469 0.116075 7 1 0 2.683952 -1.243904 -1.414032 8 1 0 2.683794 1.244877 -1.413478 9 1 0 1.073617 2.444763 0.022906 10 1 0 1.419183 1.141507 2.215660 11 1 0 1.419379 -1.142282 2.215124 12 1 0 1.073914 -2.444624 0.021823 13 1 0 -0.253118 -1.183895 1.706172 14 1 0 -0.253297 1.183108 1.706658 15 6 0 -2.431811 -0.000275 0.334876 16 6 0 -0.739892 0.694756 -0.997915 17 6 0 -0.739767 -0.694461 -0.998210 18 1 0 -3.508454 -0.000307 0.119364 19 1 0 -0.460037 1.344901 -1.810013 20 1 0 -0.459860 -1.344188 -1.810628 21 1 0 -2.264862 -0.000497 1.420777 22 8 0 -1.823045 -1.148091 -0.249237 23 8 0 -1.823221 1.147893 -0.248735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400952 1.386619 0.000000 4 C 2.920325 2.516896 1.515111 0.000000 5 C 2.516891 2.920313 2.558877 1.558159 0.000000 6 C 1.386624 2.400947 2.729052 2.558882 1.515115 7 H 1.088299 2.165177 3.379531 4.007591 3.490388 8 H 2.165177 1.088299 2.151554 3.490392 4.007579 9 H 3.386214 2.140880 1.089069 2.214511 3.538713 10 H 3.485300 2.988688 2.124744 1.098892 2.183133 11 H 2.988646 3.485252 3.278260 2.183133 1.098891 12 H 2.140881 3.386211 3.811756 3.538714 2.214509 13 H 3.382438 3.843572 3.326194 2.210965 1.095539 14 H 3.843565 3.382429 2.145652 1.095540 2.210967 15 C 4.709942 4.709956 3.863522 3.438658 3.438645 16 C 3.200193 2.878479 2.315535 2.848431 3.205949 17 C 2.878440 3.200185 3.025372 3.205948 2.848405 18 H 5.723579 5.723594 4.879254 4.507113 4.507102 19 H 3.489039 2.896181 2.527696 3.507589 4.061178 20 H 2.896190 3.489062 3.705144 4.061211 3.507616 21 H 4.901616 4.901627 3.924749 3.094256 3.094245 22 O 3.987370 4.373947 3.929601 3.617314 3.083404 23 O 4.373939 3.987389 3.029170 3.083410 3.617298 6 7 8 9 10 6 C 0.000000 7 H 2.151562 0.000000 8 H 3.379527 2.488782 0.000000 9 H 3.811751 4.273668 2.468926 0.000000 10 H 3.278297 4.523769 3.844551 2.574114 0.000000 11 H 2.124742 3.844507 4.523718 4.218087 2.283789 12 H 1.089069 2.468933 4.273667 4.889387 4.218111 13 H 2.145654 4.285516 4.925099 4.214352 2.909237 14 H 3.326174 4.925091 4.285507 2.487468 1.748715 15 C 3.863458 5.547641 5.547663 4.285272 4.435219 16 C 3.025329 3.956547 3.492414 2.719083 3.897211 17 C 2.315446 3.492369 3.956545 3.766400 4.284950 18 H 4.879190 6.499517 6.499540 5.194521 5.475381 19 H 3.705081 4.091868 3.170319 2.630852 4.447345 20 H 2.527674 3.170315 4.091889 4.479905 5.091215 21 H 3.924698 5.837205 5.837222 4.367926 3.938044 22 O 3.029103 4.656066 5.233866 4.623128 4.672261 23 O 3.929542 5.233853 4.656095 3.185487 4.072648 11 12 13 14 15 11 H 0.000000 12 H 2.574103 0.000000 13 H 1.748716 2.487465 0.000000 14 H 2.909265 4.214332 2.367003 0.000000 15 C 4.435220 4.285202 2.833392 2.833390 0.000000 16 C 4.284948 3.766360 3.328418 2.791053 2.263182 17 C 3.897174 2.719003 2.791067 3.328397 2.263190 18 H 5.475386 5.194449 3.809994 3.809989 1.098001 19 H 5.091170 4.479859 4.336033 3.526456 3.209041 20 H 4.447356 2.630836 3.526516 4.336034 3.209031 21 H 3.938057 4.367866 2.351381 2.351391 1.098660 22 O 4.072644 3.185412 2.507904 3.424050 1.424523 23 O 4.672254 4.623070 3.424050 2.507879 1.424526 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 3.065349 3.065363 0.000000 19 H 1.077270 2.212753 3.850315 0.000000 20 H 2.212739 1.077272 3.850300 2.689090 0.000000 21 H 2.942615 2.942618 1.800055 3.937702 3.937704 22 O 2.264912 1.392922 2.072167 3.241731 2.081986 23 O 1.392913 2.264919 2.072166 2.081988 3.241717 21 22 23 21 H 0.000000 22 O 2.073915 0.000000 23 O 2.073914 2.295984 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 2.109556 -0.703928 -0.726780 2 6 0 2.109583 0.703828 -0.726828 3 6 0 1.194030 1.364527 0.078126 4 6 0 0.792591 0.779136 1.416680 5 6 0 0.792574 -0.779022 1.416736 6 6 0 1.193950 -1.364524 0.078208 7 1 0 2.649153 -1.244479 -1.502044 8 1 0 2.649200 1.244303 -1.502131 9 1 0 1.088606 2.444692 -0.012430 10 1 0 1.508028 1.141970 2.167722 11 1 0 1.508036 -1.141818 2.167773 12 1 0 1.088502 -2.444695 -0.012253 13 1 0 -0.180719 -1.183422 1.715681 14 1 0 -0.180705 1.183580 1.715557 15 6 0 -2.404450 0.000027 0.418538 16 6 0 -0.758517 0.694574 -0.970887 17 6 0 -0.758505 -0.694643 -0.970825 18 1 0 -3.487765 0.000029 0.239557 19 1 0 -0.506236 1.344487 -1.792153 20 1 0 -0.506280 -1.344602 -1.792075 21 1 0 -2.200875 0.000070 1.498172 22 8 0 -1.815871 -1.147990 -0.185530 23 8 0 -1.815857 1.147994 -0.185618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100544 1.0126961 0.9486301 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 650.5230858810 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex 2\No Imaginary\Exo\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000189 0.000005 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668971 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 0.000000545 0.000011185 -0.000003416 2 6 0.000002775 -0.000011460 -0.000003975 3 6 -0.000013574 -0.000008654 -0.000002443 4 6 0.000006780 0.000005817 0.000012352 5 6 0.000006749 -0.000006016 0.000011380 6 6 -0.000010800 0.000009308 -0.000001678 7 1 -0.000000136 0.000000818 -0.000001009 8 1 -0.000000022 -0.000000885 -0.000000888 9 1 0.000002868 0.000000410 -0.000003671 10 1 -0.000003411 -0.000001332 0.000001123 11 1 -0.000003384 0.000001244 0.000001212 12 1 0.000002093 -0.000000259 -0.000004162 13 1 -0.000009255 -0.000005198 -0.000008766 14 1 -0.000008832 0.000005087 -0.000009094 15 6 0.000044137 -0.000000196 -0.000039193 16 6 0.000004720 0.000030141 0.000015146 17 6 0.000000725 -0.000029751 0.000013991 18 1 0.000001135 -0.000000157 -0.000003290 19 1 -0.000003133 0.000001931 -0.000002104 20 1 -0.000002136 -0.000001968 -0.000001183 21 1 0.000010099 0.000000039 -0.000004183 22 8 -0.000013582 0.000051075 0.000017084 23 8 -0.000014358 -0.000051180 0.000016767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051180 RMS 0.000014109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043321 RMS 0.000005996 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 --- -0.03933 0.00052 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01976 0.02289 0.02353 0.02508 Eigenvalues --- 0.02900 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04285 0.04725 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16199 Eigenvalues --- 0.16906 0.18888 0.23001 0.23904 0.25516 Eigenvalues --- 0.26021 0.27562 0.28224 0.29803 0.30384 Eigenvalues --- 0.30980 0.32066 0.33286 0.33980 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40705 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 0.56521 0.56499 0.17171 -0.17145 -0.14846 D95 R23 D85 D87 D5 1 0.14823 -0.13155 0.11564 -0.11532 0.10595 RFO step: Lambda0=1.095645837D-08 Lambda=-6.01711262D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022072 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62034 0.00001 0.00000 -0.00005 -0.00005 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62033 0.00001 0.00000 -0.00002 -0.00002 2.62031 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86315 0.00000 0.00000 0.00003 0.00003 2.86317 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 R8 4.37573 -0.00001 0.00000 -0.00003 -0.00003 4.37570 R9 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R10 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R11 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R12 2.86315 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R14 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37556 -0.00001 0.00000 0.00053 0.00053 4.37609 R17 4.44347 0.00000 0.00000 -0.00192 -0.00192 4.44155 R18 4.44348 0.00000 0.00000 -0.00190 -0.00190 4.44159 R19 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R20 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R21 2.69196 -0.00004 0.00000 -0.00017 -0.00017 2.69178 R22 2.69196 -0.00004 0.00000 -0.00019 -0.00019 2.69177 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R24 2.03575 0.00000 0.00000 0.00001 0.00001 2.03575 R25 2.63222 -0.00002 0.00000 -0.00001 -0.00001 2.63221 R26 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R27 2.63224 -0.00002 0.00000 -0.00007 -0.00007 2.63217 A1 2.06740 0.00000 0.00000 0.00003 0.00003 2.06743 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A3 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A4 2.06741 0.00000 0.00000 -0.00001 -0.00001 2.06740 A5 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A6 2.09938 0.00000 0.00000 0.00001 0.00001 2.09939 A7 2.09869 0.00000 0.00000 0.00006 0.00006 2.09875 A8 2.08086 0.00000 0.00000 -0.00005 -0.00005 2.08081 A9 1.72735 0.00000 0.00000 0.00004 0.00004 1.72739 A10 2.01642 0.00000 0.00000 0.00000 0.00000 2.01642 A11 1.63587 0.00000 0.00000 -0.00006 -0.00006 1.63581 A12 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A13 1.96753 0.00000 0.00000 0.00000 0.00000 1.96752 A14 1.87941 0.00000 0.00000 0.00005 0.00005 1.87946 A15 1.91110 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A16 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A17 1.94889 0.00000 0.00000 0.00002 0.00002 1.94892 A18 1.84425 0.00000 0.00000 0.00003 0.00003 1.84428 A19 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A20 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A21 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A22 1.87940 0.00000 0.00000 0.00007 0.00007 1.87947 A23 1.91110 -0.00001 0.00000 -0.00010 -0.00010 1.91100 A24 1.84425 0.00000 0.00000 0.00001 0.00001 1.84427 A25 2.09867 0.00000 0.00000 0.00012 0.00012 2.09879 A26 2.08085 0.00000 0.00000 -0.00003 -0.00003 2.08082 A27 1.72739 0.00000 0.00000 -0.00008 -0.00008 1.72731 A28 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A29 1.63591 0.00000 0.00000 -0.00019 -0.00019 1.63572 A30 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A31 2.15584 -0.00001 0.00000 -0.00008 -0.00008 2.15576 A32 2.15584 -0.00001 0.00000 -0.00011 -0.00011 2.15573 A33 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A34 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A35 1.91614 0.00000 0.00000 0.00001 0.00001 1.91616 A36 1.91790 0.00000 0.00000 -0.00002 -0.00002 1.91788 A37 1.91790 0.00000 0.00000 0.00000 0.00000 1.91789 A38 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A39 1.86429 0.00000 0.00000 0.00004 0.00004 1.86434 A40 1.54414 0.00000 0.00000 0.00008 0.00008 1.54422 A41 1.86555 0.00001 0.00000 0.00000 0.00000 1.86555 A42 2.21846 0.00000 0.00000 0.00003 0.00003 2.21850 A43 1.90234 -0.00001 0.00000 -0.00008 -0.00008 1.90226 A44 1.99453 0.00000 0.00000 -0.00003 -0.00003 1.99451 A45 1.86433 0.00000 0.00000 -0.00008 -0.00008 1.86425 A46 1.54420 0.00000 0.00000 -0.00010 -0.00010 1.54409 A47 1.86556 0.00001 0.00000 -0.00003 -0.00003 1.86553 A48 2.21844 0.00000 0.00000 0.00013 0.00013 2.21856 A49 1.90232 -0.00001 0.00000 -0.00002 -0.00002 1.90230 A50 1.99452 0.00000 0.00000 0.00003 0.00003 1.99455 A51 1.05488 0.00001 0.00000 0.00054 0.00054 1.05541 A52 1.82355 0.00000 0.00000 0.00026 0.00026 1.82381 A53 1.82354 0.00000 0.00000 0.00030 0.00030 1.82384 A54 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 A55 1.86546 0.00000 0.00000 0.00000 0.00000 1.86546 D1 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D2 -2.90003 0.00000 0.00000 -0.00005 -0.00005 -2.90008 D3 2.90005 0.00000 0.00000 -0.00002 -0.00002 2.90003 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60112 0.00000 0.00000 0.00025 0.00025 -0.60086 D6 2.99633 0.00000 0.00000 -0.00004 -0.00004 2.99629 D7 1.13880 0.00000 0.00000 0.00002 0.00001 1.13881 D8 2.78330 0.00000 0.00000 0.00020 0.00020 2.78350 D9 0.09757 0.00000 0.00000 -0.00010 -0.00010 0.09747 D10 -1.75997 0.00000 0.00000 -0.00004 -0.00004 -1.76001 D11 0.60106 0.00000 0.00000 -0.00008 -0.00008 0.60099 D12 -2.99630 0.00000 0.00000 -0.00005 -0.00005 -2.99636 D13 -1.13879 0.00000 0.00000 -0.00004 -0.00004 -1.13883 D14 -2.78333 0.00000 0.00000 -0.00010 -0.00010 -2.78343 D15 -0.09751 0.00000 0.00000 -0.00008 -0.00008 -0.09759 D16 1.76000 0.00000 0.00000 -0.00007 -0.00007 1.75993 D17 -0.56933 0.00000 0.00000 0.00004 0.00004 -0.56929 D18 1.53581 0.00000 0.00000 0.00008 0.00008 1.53589 D19 -2.75020 0.00000 0.00000 0.00009 0.00009 -2.75012 D20 3.01200 0.00000 0.00000 0.00003 0.00003 3.01203 D21 -1.16604 0.00000 0.00000 0.00007 0.00007 -1.16598 D22 0.83113 0.00000 0.00000 0.00007 0.00007 0.83120 D23 1.22212 0.00000 0.00000 0.00005 0.00005 1.22217 D24 -2.95592 0.00000 0.00000 0.00010 0.00010 -2.95583 D25 -0.95875 0.00000 0.00000 0.00010 0.00010 -0.95865 D26 0.98650 0.00000 0.00000 0.00002 0.00002 0.98652 D27 -1.25616 0.00000 0.00000 -0.00005 -0.00005 -1.25622 D28 3.02084 -0.00001 0.00000 -0.00005 -0.00005 3.02079 D29 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13273 D30 2.90783 0.00000 0.00000 -0.00011 -0.00011 2.90772 D31 0.90165 -0.00001 0.00000 -0.00011 -0.00011 0.90154 D32 3.11380 0.00000 0.00000 -0.00002 -0.00002 3.11378 D33 0.87114 0.00000 0.00000 -0.00009 -0.00009 0.87104 D34 -1.13504 -0.00001 0.00000 -0.00009 -0.00009 -1.13514 D35 -0.00004 0.00000 0.00000 0.00013 0.00013 0.00010 D36 2.08907 0.00000 0.00000 0.00022 0.00022 2.08929 D37 -2.16016 0.00001 0.00000 0.00025 0.00025 -2.15990 D38 -2.08915 0.00000 0.00000 0.00007 0.00007 -2.08908 D39 -0.00004 0.00000 0.00000 0.00016 0.00016 0.00011 D40 2.03392 0.00000 0.00000 0.00019 0.00019 2.03411 D41 2.16008 -0.00001 0.00000 0.00002 0.00002 2.16010 D42 -2.03400 0.00000 0.00000 0.00010 0.00010 -2.03390 D43 -0.00004 0.00000 0.00000 0.00014 0.00014 0.00010 D44 1.77076 0.00000 0.00000 0.00039 0.00039 1.77115 D45 -0.42086 0.00000 0.00000 0.00045 0.00045 -0.42041 D46 -2.49274 0.00000 0.00000 0.00041 0.00041 -2.49233 D47 0.56940 0.00000 0.00000 -0.00028 -0.00028 0.56912 D48 -3.01201 0.00000 0.00000 -0.00001 -0.00001 -3.01202 D49 -1.22211 0.00000 0.00000 -0.00010 -0.00010 -1.22221 D50 -1.53574 0.00000 0.00000 -0.00033 -0.00033 -1.53607 D51 1.16604 0.00000 0.00000 -0.00006 -0.00006 1.16598 D52 2.95594 0.00000 0.00000 -0.00015 -0.00015 2.95579 D53 2.75028 0.00000 0.00000 -0.00033 -0.00033 2.74994 D54 -0.83114 0.00000 0.00000 -0.00006 -0.00006 -0.83120 D55 0.95877 0.00000 0.00000 -0.00016 -0.00016 0.95861 D56 0.42093 0.00000 0.00000 -0.00066 -0.00066 0.42027 D57 -1.77070 0.00000 0.00000 -0.00059 -0.00059 -1.77129 D58 2.49281 0.00000 0.00000 -0.00063 -0.00063 2.49218 D59 -0.98651 0.00000 0.00000 0.00001 0.00001 -0.98650 D60 1.25615 0.00000 0.00000 0.00009 0.00009 1.25624 D61 -3.02085 0.00001 0.00000 0.00009 0.00009 -3.02077 D62 1.13268 0.00000 0.00000 0.00008 0.00008 1.13276 D63 -2.90785 0.00000 0.00000 0.00016 0.00016 -2.90769 D64 -0.90167 0.00001 0.00000 0.00016 0.00016 -0.90151 D65 -3.11382 0.00000 0.00000 0.00006 0.00006 -3.11375 D66 -0.87116 0.00000 0.00000 0.00014 0.00014 -0.87101 D67 1.13503 0.00001 0.00000 0.00014 0.00014 1.13517 D68 -0.45499 0.00000 0.00000 0.00058 0.00058 -0.45441 D69 1.26681 0.00000 0.00000 0.00088 0.00088 1.26769 D70 0.45496 0.00000 0.00000 -0.00049 -0.00049 0.45447 D71 -1.26686 0.00000 0.00000 -0.00073 -0.00073 -1.26759 D72 2.59494 0.00000 0.00000 -0.00034 -0.00034 2.59460 D73 -2.59493 0.00000 0.00000 0.00031 0.00031 -2.59462 D74 0.48274 0.00000 0.00000 -0.00032 -0.00032 0.48241 D75 1.57606 0.00001 0.00000 0.00033 0.00033 1.57638 D76 -1.57605 -0.00001 0.00000 -0.00032 -0.00032 -1.57638 D77 -0.48273 0.00000 0.00000 0.00032 0.00032 -0.48241 D78 2.24022 0.00000 0.00000 0.00047 0.00047 2.24069 D79 -1.92790 0.00000 0.00000 0.00045 0.00045 -1.92745 D80 0.15771 0.00000 0.00000 0.00044 0.00044 0.15815 D81 -2.24021 0.00000 0.00000 -0.00050 -0.00050 -2.24071 D82 1.92792 0.00000 0.00000 -0.00051 -0.00051 1.92741 D83 -0.15769 0.00000 0.00000 -0.00049 -0.00049 -0.15818 D84 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D85 -1.76585 0.00000 0.00000 0.00014 0.00014 -1.76571 D86 2.00979 0.00001 0.00000 -0.00009 -0.00009 2.00969 D87 1.76577 0.00000 0.00000 0.00015 0.00015 1.76592 D88 -0.00009 0.00000 0.00000 0.00030 0.00030 0.00021 D89 -2.50764 0.00000 0.00000 0.00007 0.00007 -2.50757 D90 -2.00976 -0.00001 0.00000 0.00001 0.00001 -2.00975 D91 2.50757 0.00000 0.00000 0.00015 0.00015 2.50773 D92 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D93 -1.91047 0.00000 0.00000 0.00034 0.00034 -1.91013 D94 0.09848 0.00000 0.00000 0.00035 0.00035 0.09883 D95 2.69533 -0.00001 0.00000 0.00025 0.00025 2.69558 D96 1.91047 0.00000 0.00000 -0.00034 -0.00034 1.91012 D97 -0.09852 0.00000 0.00000 -0.00023 -0.00023 -0.09875 D98 -2.69527 0.00000 0.00000 -0.00047 -0.00047 -2.69573 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001643 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-2.460719D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3155 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0955 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3154 -DE/DX = 0.0 ! ! R17 R(13,21) 2.3514 -DE/DX = 0.0 ! ! R18 R(14,21) 2.3514 -DE/DX = 0.0 ! ! R19 R(15,18) 1.098 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4245 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4245 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4531 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7792 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2862 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4538 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7791 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2859 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2461 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2245 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.97 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5324 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7286 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.6522 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7309 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.6822 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.4982 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.2787 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.6634 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6677 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.731 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.2788 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.6634 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6818 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.4982 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6679 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2451 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2242 -DE/DX = 0.0 ! ! A27 A(1,6,17) 98.9719 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5319 -DE/DX = 0.0 ! ! A29 A(5,6,17) 93.7308 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.6523 -DE/DX = 0.0 ! ! A31 A(5,13,21) 123.5205 -DE/DX = 0.0 ! ! A32 A(4,14,21) 123.5206 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0597 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.7873 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.787 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.8878 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.8874 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3902 -DE/DX = 0.0 ! ! A39 A(3,16,17) 106.8162 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.4728 -DE/DX = 0.0 ! ! A41 A(3,16,23) 106.8883 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1087 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9959 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2783 -DE/DX = 0.0 ! ! A45 A(6,17,16) 106.8183 -DE/DX = 0.0 ! ! A46 A(6,17,20) 88.4761 -DE/DX = 0.0 ! ! A47 A(6,17,22) 106.8886 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.107 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9949 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2774 -DE/DX = 0.0 ! ! A51 A(13,21,14) 60.4399 -DE/DX = 0.0 ! ! A52 A(13,21,15) 104.4819 -DE/DX = 0.0 ! ! A53 A(14,21,15) 104.4812 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8831 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8829 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0013 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1594 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.1608 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.4414 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6772 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 65.2482 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4716 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5901 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -100.8388 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4384 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6755 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -65.2477 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.4732 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5871 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 100.8407 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.6203 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 87.9954 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -157.5751 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.575 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.8094 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.6202 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 70.0223 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.362 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) -54.9325 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 56.5221 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -71.9729 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 173.0813 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -64.8987 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 166.6062 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) 51.6605 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 178.4075 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 49.9124 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -65.0333 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0022 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 119.6947 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -123.7678 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -119.6994 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0025 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.535 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 123.7634 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5398 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0022 -DE/DX = 0.0 ! ! D44 D(3,4,14,21) 101.4571 -DE/DX = 0.0 ! ! D45 D(5,4,14,21) -24.1137 -DE/DX = 0.0 ! ! D46 D(10,4,14,21) -142.8236 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6244 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.5754 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) -70.0216 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -87.9912 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 66.8091 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) 169.3628 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 157.5792 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -47.6205 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) 54.9332 -DE/DX = 0.0 ! ! D56 D(4,5,13,21) 24.1174 -DE/DX = 0.0 ! ! D57 D(6,5,13,21) -101.4536 -DE/DX = 0.0 ! ! D58 D(11,5,13,21) 142.8274 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) -56.523 -DE/DX = 0.0 ! ! D60 D(1,6,17,20) 71.972 -DE/DX = 0.0 ! ! D61 D(1,6,17,22) -173.0822 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) 64.8977 -DE/DX = 0.0 ! ! D63 D(5,6,17,20) -166.6074 -DE/DX = 0.0 ! ! D64 D(5,6,17,22) -51.6616 -DE/DX = 0.0 ! ! D65 D(12,6,17,16) -178.4086 -DE/DX = 0.0 ! ! D66 D(12,6,17,20) -49.9136 -DE/DX = 0.0 ! ! D67 D(12,6,17,22) 65.0322 -DE/DX = 0.0 ! ! D68 D(5,13,21,14) -26.069 -DE/DX = 0.0 ! ! D69 D(5,13,21,15) 72.5828 -DE/DX = 0.0 ! ! D70 D(4,14,21,13) 26.0673 -DE/DX = 0.0 ! ! D71 D(4,14,21,15) -72.5857 -DE/DX = 0.0 ! ! D72 D(18,15,21,13) 148.6791 -DE/DX = 0.0 ! ! D73 D(18,15,21,14) -148.6783 -DE/DX = 0.0 ! ! D74 D(22,15,21,13) 27.6587 -DE/DX = 0.0 ! ! D75 D(22,15,21,14) 90.3013 -DE/DX = 0.0 ! ! D76 D(23,15,21,13) -90.3011 -DE/DX = 0.0 ! ! D77 D(23,15,21,14) -27.6585 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 128.3553 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -110.4606 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) 9.036 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -128.3547 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 110.4617 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) -9.0352 -DE/DX = 0.0 ! ! D84 D(3,16,17,6) 0.0003 -DE/DX = 0.0 ! ! D85 D(3,16,17,20) -101.1757 -DE/DX = 0.0 ! ! D86 D(3,16,17,22) 115.1522 -DE/DX = 0.0 ! ! D87 D(19,16,17,6) 101.1709 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0051 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) -143.6772 -DE/DX = 0.0 ! ! D90 D(23,16,17,6) -115.1505 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) 143.6735 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) 0.0013 -DE/DX = 0.0 ! ! D93 D(3,16,23,15) -109.4618 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) 5.6426 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) 154.4312 -DE/DX = 0.0 ! ! D96 D(6,17,22,15) 109.4617 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) -5.6447 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) -154.4276 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118402 -0.703595 -0.657319 2 6 0 2.118313 0.704161 -0.657005 3 6 0 1.176009 1.364583 0.116698 4 6 0 0.729583 0.778814 1.440760 5 6 0 0.729694 -0.779345 1.440416 6 6 0 1.176154 -1.364469 0.116075 7 1 0 2.683952 -1.243904 -1.414032 8 1 0 2.683794 1.244877 -1.413478 9 1 0 1.073617 2.444763 0.022906 10 1 0 1.419183 1.141507 2.215660 11 1 0 1.419379 -1.142282 2.215124 12 1 0 1.073914 -2.444624 0.021823 13 1 0 -0.253118 -1.183895 1.706172 14 1 0 -0.253297 1.183108 1.706658 15 6 0 -2.431811 -0.000275 0.334876 16 6 0 -0.739892 0.694756 -0.997915 17 6 0 -0.739767 -0.694461 -0.998210 18 1 0 -3.508454 -0.000307 0.119364 19 1 0 -0.460037 1.344901 -1.810013 20 1 0 -0.459860 -1.344188 -1.810628 21 1 0 -2.264862 -0.000497 1.420777 22 8 0 -1.823045 -1.148091 -0.249237 23 8 0 -1.823221 1.147893 -0.248735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400952 1.386619 0.000000 4 C 2.920325 2.516896 1.515111 0.000000 5 C 2.516891 2.920313 2.558877 1.558159 0.000000 6 C 1.386624 2.400947 2.729052 2.558882 1.515115 7 H 1.088299 2.165177 3.379531 4.007591 3.490388 8 H 2.165177 1.088299 2.151554 3.490392 4.007579 9 H 3.386214 2.140880 1.089069 2.214511 3.538713 10 H 3.485300 2.988688 2.124744 1.098892 2.183133 11 H 2.988646 3.485252 3.278260 2.183133 1.098891 12 H 2.140881 3.386211 3.811756 3.538714 2.214509 13 H 3.382438 3.843572 3.326194 2.210965 1.095539 14 H 3.843565 3.382429 2.145652 1.095540 2.210967 15 C 4.709942 4.709956 3.863522 3.438658 3.438645 16 C 3.200193 2.878479 2.315535 2.848431 3.205949 17 C 2.878440 3.200185 3.025372 3.205948 2.848405 18 H 5.723579 5.723594 4.879254 4.507113 4.507102 19 H 3.489039 2.896181 2.527696 3.507589 4.061178 20 H 2.896190 3.489062 3.705144 4.061211 3.507616 21 H 4.901616 4.901627 3.924749 3.094256 3.094245 22 O 3.987370 4.373947 3.929601 3.617314 3.083404 23 O 4.373939 3.987389 3.029170 3.083410 3.617298 6 7 8 9 10 6 C 0.000000 7 H 2.151562 0.000000 8 H 3.379527 2.488782 0.000000 9 H 3.811751 4.273668 2.468926 0.000000 10 H 3.278297 4.523769 3.844551 2.574114 0.000000 11 H 2.124742 3.844507 4.523718 4.218087 2.283789 12 H 1.089069 2.468933 4.273667 4.889387 4.218111 13 H 2.145654 4.285516 4.925099 4.214352 2.909237 14 H 3.326174 4.925091 4.285507 2.487468 1.748715 15 C 3.863458 5.547641 5.547663 4.285272 4.435219 16 C 3.025329 3.956547 3.492414 2.719083 3.897211 17 C 2.315446 3.492369 3.956545 3.766400 4.284950 18 H 4.879190 6.499517 6.499540 5.194521 5.475381 19 H 3.705081 4.091868 3.170319 2.630852 4.447345 20 H 2.527674 3.170315 4.091889 4.479905 5.091215 21 H 3.924698 5.837205 5.837222 4.367926 3.938044 22 O 3.029103 4.656066 5.233866 4.623128 4.672261 23 O 3.929542 5.233853 4.656095 3.185487 4.072648 11 12 13 14 15 11 H 0.000000 12 H 2.574103 0.000000 13 H 1.748716 2.487465 0.000000 14 H 2.909265 4.214332 2.367003 0.000000 15 C 4.435220 4.285202 2.833392 2.833390 0.000000 16 C 4.284948 3.766360 3.328418 2.791053 2.263182 17 C 3.897174 2.719003 2.791067 3.328397 2.263190 18 H 5.475386 5.194449 3.809994 3.809989 1.098001 19 H 5.091170 4.479859 4.336033 3.526456 3.209041 20 H 4.447356 2.630836 3.526516 4.336034 3.209031 21 H 3.938057 4.367866 2.351381 2.351391 1.098660 22 O 4.072644 3.185412 2.507904 3.424050 1.424523 23 O 4.672254 4.623070 3.424050 2.507879 1.424526 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 3.065349 3.065363 0.000000 19 H 1.077270 2.212753 3.850315 0.000000 20 H 2.212739 1.077272 3.850300 2.689090 0.000000 21 H 2.942615 2.942618 1.800055 3.937702 3.937704 22 O 2.264912 1.392922 2.072167 3.241731 2.081986 23 O 1.392913 2.264919 2.072166 2.081988 3.241717 21 22 23 21 H 0.000000 22 O 2.073915 0.000000 23 O 2.073914 2.295984 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 2.109556 -0.703928 -0.726780 2 6 0 2.109583 0.703828 -0.726828 3 6 0 1.194030 1.364527 0.078126 4 6 0 0.792591 0.779136 1.416680 5 6 0 0.792574 -0.779022 1.416736 6 6 0 1.193950 -1.364524 0.078208 7 1 0 2.649153 -1.244479 -1.502044 8 1 0 2.649200 1.244303 -1.502131 9 1 0 1.088606 2.444692 -0.012430 10 1 0 1.508028 1.141970 2.167722 11 1 0 1.508036 -1.141818 2.167773 12 1 0 1.088502 -2.444695 -0.012253 13 1 0 -0.180719 -1.183422 1.715681 14 1 0 -0.180705 1.183580 1.715557 15 6 0 -2.404450 0.000027 0.418538 16 6 0 -0.758517 0.694574 -0.970887 17 6 0 -0.758505 -0.694643 -0.970825 18 1 0 -3.487765 0.000029 0.239557 19 1 0 -0.506236 1.344487 -1.792153 20 1 0 -0.506280 -1.344602 -1.792075 21 1 0 -2.200875 0.000070 1.498172 22 8 0 -1.815871 -1.147990 -0.185530 23 8 0 -1.815857 1.147994 -0.185618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100544 1.0126961 0.9486301 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30953 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 0.00000 0.00002 0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00082 -0.00084 0.00019 0.00041 -0.00110 7 3PX -0.00034 0.00032 -0.00024 0.00002 0.00054 8 3PY 0.00027 0.00002 0.00025 -0.00017 -0.00035 9 3PZ 0.00024 -0.00016 0.00019 -0.00007 -0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 -0.00004 13 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 14 4XZ -0.00001 0.00002 -0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00006 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00008 0.00004 17 2S 0.00011 0.00002 -0.00007 -0.00010 0.00006 18 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 19 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 20 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 21 3S -0.00117 -0.00010 0.00019 0.00041 0.00110 22 3PX 0.00046 0.00002 -0.00024 0.00002 -0.00054 23 3PY 0.00019 -0.00019 -0.00025 0.00017 -0.00035 24 3PZ -0.00028 0.00004 0.00019 -0.00007 0.00056 25 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 26 4YY 0.00002 0.00001 -0.00003 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0.00014 47 2S 0.00001 -0.00006 -0.00005 -0.00012 0.00029 48 2PX -0.00003 0.00001 0.00006 0.00013 -0.00015 49 2PY -0.00001 0.00001 0.00004 0.00004 0.00001 50 2PZ -0.00003 -0.00001 0.00000 0.00020 -0.00027 51 3S -0.00023 0.00044 0.00051 -0.00023 -0.00029 52 3PX -0.00008 -0.00009 -0.00002 -0.00054 0.00141 53 3PY 0.00020 0.00001 0.00001 -0.00019 0.00084 54 3PZ 0.00045 -0.00008 -0.00041 -0.00027 0.00056 55 4XX 0.00002 -0.00001 -0.00003 -0.00006 0.00011 56 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ -0.00001 -0.00002 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 59 4XZ 0.00003 0.00000 -0.00003 -0.00001 0.00003 60 4YZ -0.00001 0.00001 -0.00001 -0.00004 -0.00003 61 5 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 62 2S -0.00004 -0.00004 -0.00005 -0.00012 -0.00029 63 2PX 0.00003 -0.00001 0.00006 0.00013 0.00015 64 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 65 2PZ 0.00002 -0.00003 0.00000 0.00020 0.00028 66 3S 0.00046 0.00018 0.00051 -0.00023 0.00028 67 3PX 0.00000 -0.00012 -0.00002 -0.00054 -0.00141 68 3PY 0.00014 -0.00014 -0.00001 0.00019 0.00084 69 3PZ -0.00039 0.00024 -0.00041 -0.00027 -0.00056 70 4XX -0.00003 0.00001 -0.00003 -0.00006 -0.00011 71 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 72 4ZZ 0.00000 -0.00003 0.00002 -0.00011 -0.00016 73 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 74 4XZ -0.00002 0.00002 -0.00003 -0.00001 -0.00003 75 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 76 6 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 77 2S 0.00009 -0.00012 0.00012 -0.00041 -0.00085 78 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 79 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 80 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 81 3S -0.00082 0.00081 -0.00079 0.00148 0.00369 82 3PX 0.00006 0.00012 0.00019 -0.00090 -0.00076 83 3PY -0.00039 0.00030 -0.00067 0.00037 0.00137 84 3PZ -0.00010 -0.00022 -0.00037 0.00000 -0.00002 85 4XX -0.00001 0.00003 0.00004 -0.00005 -0.00013 86 4YY 0.00001 -0.00001 0.00004 -0.00020 -0.00028 87 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 88 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 89 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 90 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 91 7 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 92 2S 0.00010 -0.00002 0.00012 -0.00020 -0.00028 93 8 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 94 2S -0.00009 0.00005 0.00012 -0.00020 0.00028 95 9 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 96 2S 0.00010 -0.00001 -0.00025 -0.00007 -0.00001 97 10 H 1S -0.00003 -0.00001 0.00001 0.00005 -0.00013 98 2S -0.00012 0.00001 0.00012 0.00049 -0.00082 99 11 H 1S 0.00002 -0.00003 0.00001 0.00005 0.00013 100 2S 0.00010 -0.00007 0.00012 0.00049 0.00082 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 102 2S -0.00008 0.00006 -0.00025 -0.00007 0.00001 103 13 H 1S -0.00007 0.00007 -0.00007 -0.00004 -0.00018 104 2S 0.00018 -0.00041 0.00010 -0.00027 -0.00023 105 14 H 1S 0.00010 0.00001 -0.00007 -0.00004 0.00018 106 2S -0.00040 -0.00019 0.00010 -0.00027 0.00023 107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00012 0.00033 0.04864 -0.00058 0.00000 109 2PX 0.00006 0.00015 0.00077 0.00008 0.00000 110 2PY 0.00039 -0.00015 0.00000 0.00000 0.00008 111 2PZ -0.00007 -0.00019 -0.00066 -0.00010 0.00000 112 3S -0.00100 -0.00268 -0.01350 0.00274 0.00000 113 3PX -0.00015 -0.00040 -0.00060 0.00136 0.00000 114 3PY -0.00107 0.00040 0.00000 0.00000 0.00025 115 3PZ 0.00020 0.00054 -0.00001 -0.00099 0.00000 116 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 117 4YY 0.00014 0.00036 -0.00875 0.00003 0.00000 118 4ZZ 0.00004 0.00010 -0.00878 0.00002 0.00000 119 4XY 0.00012 -0.00005 0.00000 0.00000 -0.00002 120 4XZ -0.00003 -0.00009 -0.00006 -0.00025 0.00000 121 4YZ -0.00016 0.00006 0.00000 0.00000 0.00003 122 16 C 1S 0.00001 0.00000 -0.00012 0.70233 -0.70207 123 2S 0.00025 0.00018 -0.00038 0.03462 -0.03559 124 2PX -0.00025 -0.00007 -0.00006 -0.00041 0.00036 125 2PY 0.00013 0.00008 0.00014 0.00024 0.00010 126 2PZ 0.00020 0.00006 0.00002 0.00060 -0.00067 127 3S -0.00215 -0.00068 0.00089 -0.00717 0.01899 128 3PX 0.00110 0.00007 -0.00066 -0.00005 -0.00024 129 3PY -0.00056 -0.00032 -0.00057 -0.00047 -0.00480 130 3PZ -0.00097 0.00003 0.00080 -0.00080 0.00264 131 4XX 0.00012 0.00002 0.00007 -0.00639 0.00611 132 4YY 0.00014 -0.00006 -0.00003 -0.00645 0.00589 133 4ZZ 0.00006 -0.00001 -0.00003 -0.00635 0.00604 134 4XY -0.00006 -0.00005 0.00004 -0.00009 -0.00002 135 4XZ -0.00007 -0.00001 -0.00018 -0.00019 0.00019 136 4YZ 0.00005 0.00005 0.00000 -0.00007 0.00001 137 17 C 1S -0.00001 0.00001 -0.00012 0.70173 0.70267 138 2S -0.00007 0.00030 -0.00038 0.03459 0.03562 139 2PX 0.00015 -0.00022 -0.00006 -0.00041 -0.00036 140 2PY 0.00004 -0.00015 -0.00014 -0.00024 0.00010 141 2PZ -0.00011 0.00017 0.00002 0.00060 0.00067 142 3S 0.00118 -0.00193 0.00089 -0.00715 -0.01900 143 3PX -0.00079 0.00078 -0.00066 -0.00005 0.00024 144 3PY -0.00022 0.00061 0.00057 0.00048 -0.00480 145 3PZ 0.00075 -0.00061 0.00080 -0.00080 -0.00264 146 4XX -0.00008 0.00009 0.00007 -0.00639 -0.00612 147 4YY -0.00014 0.00005 -0.00003 -0.00645 -0.00590 148 4ZZ -0.00006 0.00003 -0.00003 -0.00634 -0.00605 149 4XY -0.00001 0.00008 -0.00004 0.00009 -0.00002 150 4XZ 0.00004 -0.00006 -0.00018 -0.00019 -0.00019 151 4YZ 0.00000 -0.00007 0.00000 0.00007 0.00001 152 18 H 1S 0.00006 0.00017 -0.00018 -0.00007 0.00000 153 2S 0.00005 0.00012 0.00240 0.00015 0.00000 154 19 H 1S 0.00007 0.00009 0.00006 -0.00026 0.00012 155 2S -0.00002 0.00012 0.00039 0.00139 -0.00070 156 20 H 1S 0.00000 0.00012 0.00006 -0.00026 -0.00012 157 2S 0.00009 0.00008 0.00039 0.00139 0.00070 158 21 H 1S 0.00004 0.00011 -0.00007 -0.00013 0.00000 159 2S 0.00006 0.00016 0.00276 -0.00005 0.00000 160 22 O 1S -0.41145 0.90342 -0.00007 -0.00003 -0.00014 161 2S -0.01061 0.02345 0.00001 0.00009 -0.00035 162 2PX -0.00011 0.00024 0.00009 -0.00008 -0.00006 163 2PY -0.00039 0.00079 0.00000 0.00004 -0.00003 164 2PZ 0.00006 -0.00008 -0.00006 0.00006 0.00002 165 3S -0.00564 0.01193 0.00114 0.00000 0.00351 166 3PX -0.00024 0.00028 -0.00053 0.00028 0.00045 167 3PY -0.00007 0.00038 -0.00039 -0.00072 0.00031 168 3PZ 0.00006 -0.00014 0.00039 -0.00014 0.00008 169 4XX 0.00343 -0.00747 -0.00010 -0.00015 -0.00038 170 4YY 0.00340 -0.00757 -0.00050 -0.00004 -0.00038 171 4ZZ 0.00343 -0.00748 -0.00002 -0.00008 -0.00034 172 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 173 4XZ 0.00000 0.00005 0.00020 0.00032 0.00037 174 4YZ 0.00001 -0.00002 -0.00020 0.00004 0.00013 175 23 O 1S 0.90341 0.41146 -0.00007 -0.00003 0.00014 176 2S 0.02339 0.01073 0.00001 0.00009 0.00035 177 2PX 0.00024 0.00011 0.00009 -0.00008 0.00006 178 2PY -0.00081 -0.00035 0.00000 -0.00004 -0.00003 179 2PZ -0.00010 -0.00002 -0.00006 0.00006 -0.00002 180 3S 0.01209 0.00529 0.00114 0.00000 -0.00351 181 3PX 0.00037 0.00005 -0.00053 0.00028 -0.00045 182 3PY -0.00031 -0.00024 0.00039 0.00072 0.00031 183 3PZ -0.00014 -0.00006 0.00039 -0.00014 -0.00008 184 4XX -0.00749 -0.00339 -0.00010 -0.00015 0.00038 185 4YY -0.00754 -0.00348 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0.000017 -0.000199 -0.000666 -0.042573 0.004406 -0.000156 15 C 0.000000 0.000000 -0.000038 -0.000014 -0.000014 -0.000038 16 C -0.000074 0.000631 -0.008906 0.002064 0.000341 0.001100 17 C 0.000631 -0.000074 0.001100 0.000341 0.002065 -0.008908 18 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 19 H 0.000020 0.000298 -0.000380 -0.000059 0.000003 -0.000034 20 H 0.000298 0.000020 -0.000034 0.000003 -0.000059 -0.000380 21 H 0.000000 0.000000 0.000009 0.000088 0.000088 0.000009 22 O -0.000014 0.000001 -0.000011 -0.000028 0.000029 0.000524 23 O 0.000001 -0.000014 0.000524 0.000029 -0.000028 -0.000011 13 14 15 16 17 18 1 C 0.003494 0.001073 -0.000126 -0.022839 -0.016906 0.000006 2 C 0.001073 0.003494 -0.000126 -0.016897 -0.022837 0.000006 3 C 0.001389 -0.033808 0.000261 0.109694 -0.006324 -0.000074 4 C -0.027674 0.352750 -0.000445 -0.004122 -0.014419 0.000065 5 C 0.352751 -0.027673 -0.000445 -0.014420 -0.004125 0.000065 6 C -0.033808 0.001388 0.000261 -0.006325 0.109704 -0.000074 7 H -0.000199 0.000017 0.000000 -0.000074 0.000631 0.000000 8 H 0.000017 -0.000199 0.000000 0.000631 -0.000074 0.000000 9 H -0.000156 -0.000666 -0.000038 -0.008906 0.001100 0.000000 10 H 0.004406 -0.042573 -0.000014 0.002064 0.000341 -0.000002 11 H -0.042572 0.004406 -0.000014 0.000341 0.002065 -0.000002 12 H -0.000666 -0.000156 -0.000038 0.001100 -0.008908 0.000000 13 H 0.605943 -0.012410 -0.000290 0.000554 -0.010500 0.000258 14 H -0.012410 0.605944 -0.000290 -0.010502 0.000554 0.000258 15 C -0.000290 -0.000290 4.669088 -0.058170 -0.058171 0.366201 16 C 0.000554 -0.010502 -0.058170 4.923707 0.490186 0.003980 17 C -0.010500 0.000554 -0.058171 0.490186 4.923716 0.003981 18 H 0.000258 0.000258 0.366201 0.003980 0.003981 0.618339 19 H -0.000050 0.000522 0.005648 0.381023 -0.042181 0.000082 20 H 0.000522 -0.000050 0.005648 -0.042181 0.381023 0.000082 21 H -0.001799 -0.001799 0.360629 0.004885 0.004884 -0.072749 22 O 0.013071 0.000123 0.255637 -0.039161 0.230627 -0.035478 23 O 0.000123 0.013072 0.255632 0.230632 -0.039162 -0.035478 19 20 21 22 23 1 C 0.002108 -0.004215 -0.000061 0.000580 0.000474 2 C -0.004215 0.002108 -0.000061 0.000474 0.000580 3 C -0.018638 0.001041 0.000713 -0.000388 -0.010800 4 C 0.000461 0.000286 0.000522 0.000320 -0.004492 5 C 0.000286 0.000462 0.000522 -0.004492 0.000320 6 C 0.001041 -0.018642 0.000713 -0.010801 -0.000388 7 H 0.000020 0.000298 0.000000 -0.000014 0.000001 8 H 0.000298 0.000020 0.000000 0.000001 -0.000014 9 H -0.000380 -0.000034 0.000009 -0.000011 0.000524 10 H -0.000059 0.000003 0.000088 -0.000028 0.000029 11 H 0.000003 -0.000059 0.000088 0.000029 -0.000028 12 H -0.000034 -0.000380 0.000009 0.000524 -0.000011 13 H -0.000050 0.000522 -0.001799 0.013071 0.000123 14 H 0.000522 -0.000050 -0.001799 0.000123 0.013072 15 C 0.005648 0.005648 0.360629 0.255637 0.255632 16 C 0.381023 -0.042181 0.004885 -0.039161 0.230632 17 C -0.042181 0.381023 0.004884 0.230627 -0.039162 18 H 0.000082 0.000082 -0.072749 -0.035478 -0.035478 19 H 0.540719 -0.000192 -0.000394 0.002500 -0.036733 20 H -0.000192 0.540725 -0.000394 -0.036734 0.002500 21 H -0.000394 -0.000394 0.665400 -0.050904 -0.050904 22 O 0.002500 -0.036734 -0.050904 8.190600 -0.042474 23 O -0.036733 0.002500 -0.050904 -0.042474 8.190592 Mulliken charges: 1 1 C -0.110661 2 C -0.110661 3 C -0.149477 4 C -0.285507 5 C -0.285503 6 C -0.149478 7 H 0.115826 8 H 0.115826 9 H 0.122806 10 H 0.146376 11 H 0.146377 12 H 0.122807 13 H 0.146524 14 H 0.146525 15 C 0.199161 16 C 0.074799 17 C 0.074793 18 H 0.150533 19 H 0.168163 20 H 0.168161 21 H 0.140603 22 O -0.474000 23 O -0.473995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005165 2 C 0.005166 3 C -0.026671 4 C 0.007394 5 C 0.007398 6 C -0.026671 15 C 0.490297 16 C 0.242963 17 C 0.242955 22 O -0.474000 23 O -0.473995 Electronic spatial extent (au): = 1462.9349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0000 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= -0.0001 XZ= -2.5914 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0001 XZ= -2.5914 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3439 YYY= -0.0004 ZZZ= -4.5868 XYY= 4.5873 XXY= 0.0006 XXZ= 2.3254 XZZ= -4.2952 YZZ= 0.0002 YYZ= -4.6289 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3981 YYYY= -454.0305 ZZZZ= -400.8073 XXXY= -0.0015 XXXZ= -25.2348 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 1.4109 ZZZY= -0.0009 XXYY= -270.3234 XXZZ= -230.4652 YYZZ= -137.0199 XXYZ= 0.0009 YYXZ= -2.4751 ZZXY= 0.0002 N-N= 6.505230858810D+02 E-N=-2.466014736159D+03 KE= 4.958563012287D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026221 2 O -19.176831 29.026288 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186434 15.890007 7 O -10.186413 15.884509 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107127 2.296509 13 O -1.013173 2.785702 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895180 19 O -0.614510 1.756408 20 O -0.603977 1.457277 21 O -0.584675 1.408520 22 O -0.532358 1.336068 23 O -0.511508 1.178770 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142265 28 O -0.441061 1.574448 29 O -0.405576 1.357473 30 O -0.397902 1.212948 31 O -0.389630 1.719079 32 O -0.384144 1.292315 33 O -0.373263 1.574637 34 O -0.355250 2.367340 35 O -0.348812 1.413687 36 O -0.328576 1.796843 37 O -0.319424 1.469884 38 O -0.317079 1.391340 39 O -0.286252 1.368566 40 O -0.198000 1.279605 41 O -0.185602 1.798688 42 V -0.006977 1.479620 43 V 0.010181 1.673667 44 V 0.083770 0.939878 45 V 0.112319 0.984341 46 V 0.119120 1.771709 47 V 0.122465 1.841710 48 V 0.123158 1.000065 49 V 0.135169 1.073536 50 V 0.144246 1.535747 51 V 0.145263 1.041251 52 V 0.163925 1.653023 53 V 0.171447 1.388939 54 V 0.177644 1.367553 55 V 0.192704 1.270969 56 V 0.197721 2.353045 57 V 0.203004 1.219677 58 V 0.228816 1.314927 59 V 0.236115 1.143410 60 V 0.242696 1.411941 61 V 0.249130 1.439855 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752512 65 V 0.370111 2.525420 66 V 0.432155 1.929601 67 V 0.473978 1.814195 68 V 0.477944 1.842599 69 V 0.491399 1.615904 70 V 0.508273 2.036074 71 V 0.523157 2.095893 72 V 0.546507 2.522752 73 V 0.547872 1.755647 74 V 0.548669 2.108018 75 V 0.568897 2.371421 76 V 0.579354 2.171807 77 V 0.607446 2.323656 78 V 0.613359 1.951016 79 V 0.618222 1.942363 80 V 0.636316 2.359061 81 V 0.663101 2.521635 82 V 0.678638 2.532031 83 V 0.712839 2.399725 84 V 0.722948 2.418590 85 V 0.740949 2.512551 86 V 0.751916 2.579596 87 V 0.775339 2.174011 88 V 0.795756 2.393441 89 V 0.798762 2.614823 90 V 0.810664 2.533608 91 V 0.828479 2.500891 92 V 0.841997 2.285397 93 V 0.854436 2.766163 94 V 0.864518 2.706306 95 V 0.880619 2.597229 96 V 0.884470 2.488867 97 V 0.885196 2.711251 98 V 0.887090 2.868006 99 V 0.898057 2.577368 100 V 0.913803 2.700586 101 V 0.937174 2.656077 102 V 0.940279 2.589283 103 V 0.951222 2.714836 104 V 1.007967 2.256236 105 V 1.014397 2.335487 106 V 1.022972 2.836241 107 V 1.027194 2.465791 108 V 1.092047 3.076249 109 V 1.099177 2.655302 110 V 1.114142 2.822357 111 V 1.149190 2.615962 112 V 1.151812 2.999930 113 V 1.189381 2.470832 114 V 1.204062 2.547924 115 V 1.251296 2.394830 116 V 1.264441 2.522736 117 V 1.367271 2.620178 118 V 1.370433 2.851946 119 V 1.398344 2.557565 120 V 1.427152 2.655767 121 V 1.432168 2.569782 122 V 1.438606 2.643357 123 V 1.475733 2.604472 124 V 1.492054 2.727510 125 V 1.526436 2.731792 126 V 1.585305 2.729156 127 V 1.639972 2.848221 128 V 1.661075 2.867756 129 V 1.720402 2.847897 130 V 1.723417 2.955719 131 V 1.758449 2.889990 132 V 1.770896 3.084119 133 V 1.794201 3.089680 134 V 1.859997 3.080302 135 V 1.877740 3.223164 136 V 1.885292 3.368959 137 V 1.908433 3.243750 138 V 1.935590 3.247650 139 V 1.958243 3.420370 140 V 1.976492 3.549544 141 V 1.978282 3.712936 142 V 1.981006 3.536968 143 V 2.000547 3.502642 144 V 2.019345 3.666140 145 V 2.041530 3.521297 146 V 2.088856 3.490862 147 V 2.120258 3.689691 148 V 2.140783 3.517681 149 V 2.160261 3.640886 150 V 2.230032 3.505805 151 V 2.254890 3.549562 152 V 2.262092 3.557702 153 V 2.279792 3.600083 154 V 2.291936 3.680191 155 V 2.309526 3.817480 156 V 2.318516 3.601862 157 V 2.371179 3.779068 158 V 2.401492 3.844876 159 V 2.434363 3.875183 160 V 2.448046 3.771089 161 V 2.451423 3.854438 162 V 2.484060 3.927444 163 V 2.522272 3.909359 164 V 2.545400 4.007249 165 V 2.598870 4.362493 166 V 2.627362 4.427679 167 V 2.645162 4.262092 168 V 2.675715 4.223319 169 V 2.692962 4.304411 170 V 2.694418 4.369136 171 V 2.736161 4.291609 172 V 2.765835 4.302922 173 V 2.803849 4.577475 174 V 2.866823 4.485871 175 V 2.879870 4.651801 176 V 2.944552 4.768071 177 V 3.105786 4.916533 178 V 3.131141 4.838647 179 V 4.006179 10.862385 180 V 4.105676 10.794418 181 V 4.127678 10.147677 182 V 4.252013 10.394780 183 V 4.268109 10.249963 184 V 4.362042 10.479336 185 V 4.370214 10.258818 186 V 4.448551 10.340458 187 V 4.489378 10.367800 188 V 4.649643 10.705347 189 V 4.874503 11.552505 Total kinetic energy from orbitals= 4.958563012287D+02 1|1| IMPERIAL COLLEGE-CHWS-287|FTS|RB3LYP|6-31G(d)|C9H12O2|DZ1814|06-M ar-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Exo_TS_B3LYP||0,1|C,2.1 184023483,-0.7035954115,-0.6573191751|C,2.1183132058,0.704160538,-0.65 70049848|C,1.1760088212,1.3645825433,0.1166979482|C,0.729582627,0.7788 138997,1.440760394|C,0.7296936515,-0.7793445741,1.4404156844|C,1.17615 36168,-1.3644691247,0.1160752408|H,2.6839518179,-1.2439044679,-1.41403 1572|H,2.6837944011,1.2448773986,-1.4134778498|H,1.0736171799,2.444762 9802,0.0229060275|H,1.4191829603,1.1415065131,2.2156599546|H,1.4193792 801,-1.1422821966,2.2151235209|H,1.0739142369,-2.4446242155,0.02182324 94|H,-0.253117749,-1.183894644,1.7061721713|H,-0.2532973663,1.18310792 5,1.7066575193|C,-2.4318107197,-0.0002748082,0.3348763306|C,-0.7398916 97,0.694756264,-0.9979152086|C,-0.7397665784,-0.6944612272,-0.99820985 53|H,-3.5084537602,-0.0003073544,0.119364061|H,-0.4600368548,1.3449014 601,-1.8100132467|H,-0.45986015,-1.34418818,-1.8106276339|H,-2.2648615 245,-0.0004969697,1.4207774864|O,-1.8230452456,-1.148090719,-0.2492374 528|O,-1.8232205013,1.1478933707,-0.2487346095||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.488669|RMSD=6.756e-009|RMSF=1.411e-005|Dipole=-0. 1114257,0.0000288,-0.1023505|Quadrupole=-1.0454631,-1.3285115,2.373974 6,0.0004527,-2.0468966,-0.0009953|PG=C01 [X(C9H12O2)]||@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 20 minutes 44.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 16:57:13 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex 2\No Imaginary\Exo\Exo_TS_B3LYP.chk" ------------ Exo_TS_B3LYP ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1184023483,-0.7035954115,-0.6573191751 C,0,2.1183132058,0.704160538,-0.6570049848 C,0,1.1760088212,1.3645825433,0.1166979482 C,0,0.729582627,0.7788138997,1.440760394 C,0,0.7296936515,-0.7793445741,1.4404156844 C,0,1.1761536168,-1.3644691247,0.1160752408 H,0,2.6839518179,-1.2439044679,-1.414031572 H,0,2.6837944011,1.2448773986,-1.4134778498 H,0,1.0736171799,2.4447629802,0.0229060275 H,0,1.4191829603,1.1415065131,2.2156599546 H,0,1.4193792801,-1.1422821966,2.2151235209 H,0,1.0739142369,-2.4446242155,0.0218232494 H,0,-0.253117749,-1.183894644,1.7061721713 H,0,-0.2532973663,1.183107925,1.7066575193 C,0,-2.4318107197,-0.0002748082,0.3348763306 C,0,-0.739891697,0.694756264,-0.9979152086 C,0,-0.7397665784,-0.6944612272,-0.9982098553 H,0,-3.5084537602,-0.0003073544,0.119364061 H,0,-0.4600368548,1.3449014601,-1.8100132467 H,0,-0.45986015,-1.34418818,-1.8106276339 H,0,-2.2648615245,-0.0004969697,1.4207774864 O,0,-1.8230452456,-1.148090719,-0.2492374528 O,0,-1.8232205013,1.1478933707,-0.2487346095 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3154 calculate D2E/DX2 analytically ! ! R17 R(13,21) 2.3514 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.3514 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.098 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4245 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4245 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4531 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7792 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2862 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4538 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7791 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2859 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2461 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2245 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 98.97 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5324 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 93.7286 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.6522 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7309 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6822 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.4982 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2787 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.6634 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6677 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.731 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2788 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 111.6634 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6818 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.4982 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6679 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2451 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2242 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 98.9719 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5319 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 93.7308 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.6523 calculate D2E/DX2 analytically ! ! A31 A(5,13,21) 123.5205 calculate D2E/DX2 analytically ! ! A32 A(4,14,21) 123.5206 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0597 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.7873 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.787 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.8878 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.8874 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3902 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 106.8162 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.4728 calculate D2E/DX2 analytically ! ! A41 A(3,16,23) 106.8883 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1087 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.9959 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.2783 calculate D2E/DX2 analytically ! ! A45 A(6,17,16) 106.8183 calculate D2E/DX2 analytically ! ! A46 A(6,17,20) 88.4761 calculate D2E/DX2 analytically ! ! A47 A(6,17,22) 106.8886 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.107 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9949 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 114.2774 calculate D2E/DX2 analytically ! ! A51 A(13,21,14) 60.4399 calculate D2E/DX2 analytically ! ! A52 A(13,21,15) 104.4819 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 104.4812 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.8831 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 106.8829 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0013 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -166.1594 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 166.1608 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -34.4414 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.6772 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 65.2482 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 159.4716 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.5901 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -100.8388 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 34.4384 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.6755 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.2477 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -159.4732 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.5871 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 100.8407 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -32.6203 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.9954 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.5751 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.575 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.8094 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 47.6202 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 70.0223 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -169.362 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) -54.9325 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 56.5221 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -71.9729 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 173.0813 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -64.8987 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 166.6062 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) 51.6605 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 178.4075 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 49.9124 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -65.0333 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0022 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.6947 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.7678 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.6994 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0025 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.535 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.7634 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.5398 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0022 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,21) 101.4571 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,21) -24.1137 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,21) -142.8236 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 32.6244 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -172.5754 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) -70.0216 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -87.9912 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 66.8091 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) 169.3628 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.5792 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -47.6205 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) 54.9332 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,21) 24.1174 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,21) -101.4536 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,21) 142.8274 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) -56.523 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,20) 71.972 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,22) -173.0822 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) 64.8977 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,20) -166.6074 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,22) -51.6616 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,16) -178.4086 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,20) -49.9136 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,22) 65.0322 calculate D2E/DX2 analytically ! ! D68 D(5,13,21,14) -26.069 calculate D2E/DX2 analytically ! ! D69 D(5,13,21,15) 72.5828 calculate D2E/DX2 analytically ! ! D70 D(4,14,21,13) 26.0673 calculate D2E/DX2 analytically ! ! D71 D(4,14,21,15) -72.5857 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,13) 148.6791 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.6783 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,13) 27.6587 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) 90.3013 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,13) -90.3011 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) -27.6585 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 128.3553 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -110.4606 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) 9.036 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -128.3547 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 110.4617 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) -9.0352 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,6) 0.0003 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) -101.1757 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,22) 115.1522 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,6) 101.1709 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0051 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) -143.6772 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,6) -115.1505 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) 143.6735 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) 0.0013 calculate D2E/DX2 analytically ! ! D93 D(3,16,23,15) -109.4618 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) 5.6426 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) 154.4312 calculate D2E/DX2 analytically ! ! D96 D(6,17,22,15) 109.4617 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) -5.6447 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) -154.4276 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 2.118402 -0.703595 -0.657319 2 6 0 2.118313 0.704161 -0.657005 3 6 0 1.176009 1.364583 0.116698 4 6 0 0.729583 0.778814 1.440760 5 6 0 0.729694 -0.779345 1.440416 6 6 0 1.176154 -1.364469 0.116075 7 1 0 2.683952 -1.243904 -1.414032 8 1 0 2.683794 1.244877 -1.413478 9 1 0 1.073617 2.444763 0.022906 10 1 0 1.419183 1.141507 2.215660 11 1 0 1.419379 -1.142282 2.215124 12 1 0 1.073914 -2.444624 0.021823 13 1 0 -0.253118 -1.183895 1.706172 14 1 0 -0.253297 1.183108 1.706658 15 6 0 -2.431811 -0.000275 0.334876 16 6 0 -0.739892 0.694756 -0.997915 17 6 0 -0.739767 -0.694461 -0.998210 18 1 0 -3.508454 -0.000307 0.119364 19 1 0 -0.460037 1.344901 -1.810013 20 1 0 -0.459860 -1.344188 -1.810628 21 1 0 -2.264862 -0.000497 1.420777 22 8 0 -1.823045 -1.148091 -0.249237 23 8 0 -1.823221 1.147893 -0.248735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400952 1.386619 0.000000 4 C 2.920325 2.516896 1.515111 0.000000 5 C 2.516891 2.920313 2.558877 1.558159 0.000000 6 C 1.386624 2.400947 2.729052 2.558882 1.515115 7 H 1.088299 2.165177 3.379531 4.007591 3.490388 8 H 2.165177 1.088299 2.151554 3.490392 4.007579 9 H 3.386214 2.140880 1.089069 2.214511 3.538713 10 H 3.485300 2.988688 2.124744 1.098892 2.183133 11 H 2.988646 3.485252 3.278260 2.183133 1.098891 12 H 2.140881 3.386211 3.811756 3.538714 2.214509 13 H 3.382438 3.843572 3.326194 2.210965 1.095539 14 H 3.843565 3.382429 2.145652 1.095540 2.210967 15 C 4.709942 4.709956 3.863522 3.438658 3.438645 16 C 3.200193 2.878479 2.315535 2.848431 3.205949 17 C 2.878440 3.200185 3.025372 3.205948 2.848405 18 H 5.723579 5.723594 4.879254 4.507113 4.507102 19 H 3.489039 2.896181 2.527696 3.507589 4.061178 20 H 2.896190 3.489062 3.705144 4.061211 3.507616 21 H 4.901616 4.901627 3.924749 3.094256 3.094245 22 O 3.987370 4.373947 3.929601 3.617314 3.083404 23 O 4.373939 3.987389 3.029170 3.083410 3.617298 6 7 8 9 10 6 C 0.000000 7 H 2.151562 0.000000 8 H 3.379527 2.488782 0.000000 9 H 3.811751 4.273668 2.468926 0.000000 10 H 3.278297 4.523769 3.844551 2.574114 0.000000 11 H 2.124742 3.844507 4.523718 4.218087 2.283789 12 H 1.089069 2.468933 4.273667 4.889387 4.218111 13 H 2.145654 4.285516 4.925099 4.214352 2.909237 14 H 3.326174 4.925091 4.285507 2.487468 1.748715 15 C 3.863458 5.547641 5.547663 4.285272 4.435219 16 C 3.025329 3.956547 3.492414 2.719083 3.897211 17 C 2.315446 3.492369 3.956545 3.766400 4.284950 18 H 4.879190 6.499517 6.499540 5.194521 5.475381 19 H 3.705081 4.091868 3.170319 2.630852 4.447345 20 H 2.527674 3.170315 4.091889 4.479905 5.091215 21 H 3.924698 5.837205 5.837222 4.367926 3.938044 22 O 3.029103 4.656066 5.233866 4.623128 4.672261 23 O 3.929542 5.233853 4.656095 3.185487 4.072648 11 12 13 14 15 11 H 0.000000 12 H 2.574103 0.000000 13 H 1.748716 2.487465 0.000000 14 H 2.909265 4.214332 2.367003 0.000000 15 C 4.435220 4.285202 2.833392 2.833390 0.000000 16 C 4.284948 3.766360 3.328418 2.791053 2.263182 17 C 3.897174 2.719003 2.791067 3.328397 2.263190 18 H 5.475386 5.194449 3.809994 3.809989 1.098001 19 H 5.091170 4.479859 4.336033 3.526456 3.209041 20 H 4.447356 2.630836 3.526516 4.336034 3.209031 21 H 3.938057 4.367866 2.351381 2.351391 1.098660 22 O 4.072644 3.185412 2.507904 3.424050 1.424523 23 O 4.672254 4.623070 3.424050 2.507879 1.424526 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 3.065349 3.065363 0.000000 19 H 1.077270 2.212753 3.850315 0.000000 20 H 2.212739 1.077272 3.850300 2.689090 0.000000 21 H 2.942615 2.942618 1.800055 3.937702 3.937704 22 O 2.264912 1.392922 2.072167 3.241731 2.081986 23 O 1.392913 2.264919 2.072166 2.081988 3.241717 21 22 23 21 H 0.000000 22 O 2.073915 0.000000 23 O 2.073914 2.295984 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 2.109556 -0.703928 -0.726780 2 6 0 2.109583 0.703828 -0.726828 3 6 0 1.194030 1.364527 0.078126 4 6 0 0.792591 0.779136 1.416680 5 6 0 0.792574 -0.779022 1.416736 6 6 0 1.193950 -1.364524 0.078208 7 1 0 2.649153 -1.244479 -1.502044 8 1 0 2.649200 1.244303 -1.502131 9 1 0 1.088606 2.444692 -0.012430 10 1 0 1.508028 1.141970 2.167722 11 1 0 1.508036 -1.141818 2.167773 12 1 0 1.088502 -2.444695 -0.012253 13 1 0 -0.180719 -1.183422 1.715681 14 1 0 -0.180705 1.183580 1.715557 15 6 0 -2.404450 0.000027 0.418538 16 6 0 -0.758517 0.694574 -0.970887 17 6 0 -0.758505 -0.694643 -0.970825 18 1 0 -3.487765 0.000029 0.239557 19 1 0 -0.506236 1.344487 -1.792153 20 1 0 -0.506280 -1.344602 -1.792075 21 1 0 -2.200875 0.000070 1.498172 22 8 0 -1.815871 -1.147990 -0.185530 23 8 0 -1.815857 1.147994 -0.185618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100544 1.0126961 0.9486301 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986483314862 -1.330231071335 -1.373414371000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.986483314862 -1.330231071335 -1.373414371000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.986483314862 -1.330231071335 -1.373414371000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986483314862 -1.330231071335 -1.373414371000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.986533491396 1.330042204785 -1.373506043425 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 3.986533491396 1.330042204785 -1.373506043425 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 3.986533491396 1.330042204785 -1.373506043425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.986533491396 1.330042204785 -1.373506043425 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256390351622 2.578583019571 0.147637032350 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.256390351622 2.578583019571 0.147637032350 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.256390351622 2.578583019571 0.147637032350 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256390351622 2.578583019571 0.147637032350 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497779595718 1.472354064846 2.677137020090 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.497779595718 1.472354064846 2.677137020090 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.497779595718 1.472354064846 2.677137020090 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497779595718 1.472354064846 2.677137020090 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.497747593443 -1.472138799712 2.677243454202 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 C5 Shell 18 SP 3 bf 62 - 65 1.497747593443 -1.472138799712 2.677243454202 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 C5 Shell 19 SP 1 bf 66 - 69 1.497747593443 -1.472138799712 2.677243454202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.497747593443 -1.472138799712 2.677243454202 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.256239300144 -2.578577372425 0.147790807290 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.256239300144 -2.578577372425 0.147790807290 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.256239300144 -2.578577372425 0.147790807290 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.256239300144 -2.578577372425 0.147790807290 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.006172739290 -2.351723730878 -2.838451248562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.006172739290 -2.351723730878 -2.838451248562 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.006261673731 2.351392523387 -2.838616609085 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.006261673731 2.351392523387 -2.838616609085 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.057167478865 4.619798721701 -0.023489454960 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.057167478865 4.619798721701 -0.023489454960 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.849760162118 2.158011465713 4.096401411996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.849760162118 2.158011465713 4.096401411996 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.849774705115 -2.157723874840 4.096496351488 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.849774705115 -2.157723874840 4.096496351488 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.056970043250 -4.619804271314 -0.023154278708 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.056970043250 -4.619804271314 -0.023154278708 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.341508752308 -2.236343770432 3.242166993791 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.341508752308 -2.236343770432 3.242166993791 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.341483283995 2.236642941668 3.241933672459 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.341483283995 2.236642941668 3.241933672459 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.543751133337 0.000050647748 0.790921398987 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.543751133337 0.000050647748 0.790921398987 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.543751133337 0.000050647748 0.790921398987 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.543751133337 0.000050647748 0.790921398987 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.433388593546 1.312555274107 -1.834709986332 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.433388593546 1.312555274107 -1.834709986332 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.433388593546 1.312555274107 -1.834709986332 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.433388593546 1.312555274107 -1.834709986332 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.433366961762 -1.312685390259 -1.834592798550 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -1.433366961762 -1.312685390259 -1.834592798550 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -1.433366961762 -1.312685390259 -1.834592798550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.433366961762 -1.312685390259 -1.834592798550 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.590920022073 0.000054040893 0.452696681672 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.590920022073 0.000054040893 0.452696681672 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.956646517677 2.540713139046 -3.386677880306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.956646517677 2.540713139046 -3.386677880306 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.956731138660 -2.540929968246 -3.386530039297 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.956731138660 -2.540929968246 -3.386530039297 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -4.159050184536 0.000131883799 2.831134908043 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -4.159050184536 0.000131883799 2.831134908043 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431497946981 -2.169386534427 -0.350601494391 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.431497946981 -2.169386534427 -0.350601494391 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.431497946981 -2.169386534427 -0.350601494391 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431497946981 -2.169386534427 -0.350601494391 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431473134815 2.169394713870 -0.350767204385 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.431473134815 2.169394713870 -0.350767204385 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.431473134815 2.169394713870 -0.350767204385 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431473134815 2.169394713870 -0.350767204385 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5230858810 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\dz1814\Desktop\Transition States\Ex 2\No Imaginary\Exo\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=164757679. 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) = -500.488668971 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.06D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.24D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30953 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 0.00000 0.00002 0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00085 -0.00081 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-0.000199 0.000017 0.000000 -0.000074 0.000631 0.000000 8 H 0.000017 -0.000199 0.000000 0.000631 -0.000074 0.000000 9 H -0.000156 -0.000666 -0.000038 -0.008906 0.001100 0.000000 10 H 0.004406 -0.042573 -0.000014 0.002064 0.000341 -0.000002 11 H -0.042572 0.004406 -0.000014 0.000341 0.002065 -0.000002 12 H -0.000666 -0.000156 -0.000038 0.001100 -0.008908 0.000000 13 H 0.605943 -0.012410 -0.000290 0.000554 -0.010500 0.000258 14 H -0.012410 0.605944 -0.000290 -0.010502 0.000554 0.000258 15 C -0.000290 -0.000290 4.669087 -0.058170 -0.058171 0.366201 16 C 0.000554 -0.010502 -0.058170 4.923706 0.490186 0.003980 17 C -0.010500 0.000554 -0.058171 0.490186 4.923717 0.003981 18 H 0.000258 0.000258 0.366201 0.003980 0.003981 0.618339 19 H -0.000050 0.000522 0.005648 0.381023 -0.042181 0.000082 20 H 0.000522 -0.000050 0.005648 -0.042181 0.381023 0.000082 21 H -0.001799 -0.001799 0.360629 0.004885 0.004884 -0.072749 22 O 0.013071 0.000123 0.255637 -0.039161 0.230627 -0.035478 23 O 0.000123 0.013072 0.255632 0.230632 -0.039162 -0.035478 19 20 21 22 23 1 C 0.002108 -0.004215 -0.000061 0.000580 0.000474 2 C -0.004215 0.002108 -0.000061 0.000474 0.000580 3 C -0.018638 0.001041 0.000713 -0.000388 -0.010800 4 C 0.000461 0.000286 0.000522 0.000320 -0.004492 5 C 0.000286 0.000462 0.000522 -0.004492 0.000320 6 C 0.001041 -0.018642 0.000713 -0.010801 -0.000388 7 H 0.000020 0.000298 0.000000 -0.000014 0.000001 8 H 0.000298 0.000020 0.000000 0.000001 -0.000014 9 H -0.000380 -0.000034 0.000009 -0.000011 0.000524 10 H -0.000059 0.000003 0.000088 -0.000028 0.000029 11 H 0.000003 -0.000059 0.000088 0.000029 -0.000028 12 H -0.000034 -0.000380 0.000009 0.000524 -0.000011 13 H -0.000050 0.000522 -0.001799 0.013071 0.000123 14 H 0.000522 -0.000050 -0.001799 0.000123 0.013072 15 C 0.005648 0.005648 0.360629 0.255637 0.255632 16 C 0.381023 -0.042181 0.004885 -0.039161 0.230632 17 C -0.042181 0.381023 0.004884 0.230627 -0.039162 18 H 0.000082 0.000082 -0.072749 -0.035478 -0.035478 19 H 0.540719 -0.000192 -0.000394 0.002500 -0.036733 20 H -0.000192 0.540725 -0.000394 -0.036734 0.002500 21 H -0.000394 -0.000394 0.665400 -0.050904 -0.050904 22 O 0.002500 -0.036734 -0.050904 8.190601 -0.042474 23 O -0.036733 0.002500 -0.050904 -0.042474 8.190591 Mulliken charges: 1 1 C -0.110661 2 C -0.110660 3 C -0.149476 4 C -0.285506 5 C -0.285503 6 C -0.149479 7 H 0.115826 8 H 0.115826 9 H 0.122806 10 H 0.146376 11 H 0.146377 12 H 0.122807 13 H 0.146524 14 H 0.146525 15 C 0.199161 16 C 0.074800 17 C 0.074792 18 H 0.150533 19 H 0.168163 20 H 0.168162 21 H 0.140603 22 O -0.474001 23 O -0.473995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005165 2 C 0.005166 3 C -0.026671 4 C 0.007394 5 C 0.007398 6 C -0.026671 15 C 0.490297 16 C 0.242964 17 C 0.242954 22 O -0.474001 23 O -0.473995 APT charges: 1 1 C -0.099213 2 C -0.099169 3 C 0.123507 4 C 0.068951 5 C 0.068951 6 C 0.123534 7 H 0.001913 8 H 0.001911 9 H -0.027097 10 H -0.041902 11 H -0.041901 12 H -0.027096 13 H -0.021301 14 H -0.021301 15 C 0.788441 16 C 0.345792 17 C 0.345764 18 H -0.078391 19 H 0.008127 20 H 0.008123 21 H -0.070682 22 O -0.678468 23 O -0.678494 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097300 2 C -0.097258 3 C 0.096410 4 C 0.005749 5 C 0.005749 6 C 0.096438 15 C 0.639368 16 C 0.353919 17 C 0.353887 22 O -0.678468 23 O -0.678494 Electronic spatial extent (au): = 1462.9349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0000 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= -0.0001 XZ= -2.5914 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0001 XZ= -2.5914 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3439 YYY= -0.0004 ZZZ= -4.5868 XYY= 4.5873 XXY= 0.0006 XXZ= 2.3254 XZZ= -4.2952 YZZ= 0.0002 YYZ= -4.6289 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3981 YYYY= -454.0305 ZZZZ= -400.8073 XXXY= -0.0015 XXXZ= -25.2348 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 1.4109 ZZZY= -0.0009 XXYY= -270.3234 XXZZ= -230.4652 YYZZ= -137.0199 XXYZ= 0.0009 YYXZ= -2.4751 ZZXY= 0.0002 N-N= 6.505230858810D+02 E-N=-2.466014734780D+03 KE= 4.958563007246D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 2 O -19.176831 29.026290 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186434 15.890003 7 O -10.186413 15.884514 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107127 2.296509 13 O -1.013173 2.785702 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895180 19 O -0.614510 1.756408 20 O -0.603977 1.457277 21 O -0.584675 1.408520 22 O -0.532358 1.336068 23 O -0.511508 1.178771 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142266 28 O -0.441061 1.574447 29 O -0.405576 1.357472 30 O -0.397902 1.212948 31 O -0.389630 1.719079 32 O -0.384144 1.292315 33 O -0.373263 1.574637 34 O -0.355250 2.367340 35 O -0.348812 1.413687 36 O -0.328576 1.796843 37 O -0.319424 1.469884 38 O -0.317079 1.391340 39 O -0.286252 1.368566 40 O -0.198000 1.279605 41 O -0.185602 1.798688 42 V -0.006977 1.479620 43 V 0.010181 1.673667 44 V 0.083770 0.939878 45 V 0.112319 0.984341 46 V 0.119120 1.771709 47 V 0.122465 1.841710 48 V 0.123158 1.000065 49 V 0.135169 1.073536 50 V 0.144246 1.535747 51 V 0.145263 1.041251 52 V 0.163925 1.653023 53 V 0.171447 1.388939 54 V 0.177644 1.367553 55 V 0.192704 1.270969 56 V 0.197721 2.353045 57 V 0.203004 1.219677 58 V 0.228816 1.314927 59 V 0.236115 1.143410 60 V 0.242696 1.411941 61 V 0.249130 1.439855 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752512 65 V 0.370111 2.525420 66 V 0.432155 1.929601 67 V 0.473978 1.814195 68 V 0.477944 1.842599 69 V 0.491399 1.615904 70 V 0.508273 2.036074 71 V 0.523157 2.095893 72 V 0.546507 2.522753 73 V 0.547872 1.755647 74 V 0.548669 2.108018 75 V 0.568897 2.371421 76 V 0.579354 2.171807 77 V 0.607446 2.323656 78 V 0.613359 1.951016 79 V 0.618222 1.942363 80 V 0.636316 2.359061 81 V 0.663101 2.521635 82 V 0.678638 2.532031 83 V 0.712839 2.399725 84 V 0.722948 2.418590 85 V 0.740949 2.512551 86 V 0.751916 2.579596 87 V 0.775339 2.174011 88 V 0.795756 2.393441 89 V 0.798762 2.614823 90 V 0.810664 2.533608 91 V 0.828479 2.500891 92 V 0.841997 2.285397 93 V 0.854436 2.766163 94 V 0.864518 2.706306 95 V 0.880619 2.597229 96 V 0.884470 2.488867 97 V 0.885196 2.711251 98 V 0.887090 2.868006 99 V 0.898057 2.577368 100 V 0.913803 2.700586 101 V 0.937174 2.656077 102 V 0.940279 2.589283 103 V 0.951222 2.714836 104 V 1.007967 2.256236 105 V 1.014397 2.335487 106 V 1.022972 2.836241 107 V 1.027194 2.465791 108 V 1.092047 3.076249 109 V 1.099177 2.655302 110 V 1.114142 2.822356 111 V 1.149190 2.615962 112 V 1.151812 2.999930 113 V 1.189381 2.470832 114 V 1.204062 2.547924 115 V 1.251296 2.394830 116 V 1.264441 2.522736 117 V 1.367271 2.620178 118 V 1.370433 2.851946 119 V 1.398344 2.557565 120 V 1.427152 2.655767 121 V 1.432168 2.569782 122 V 1.438606 2.643357 123 V 1.475733 2.604472 124 V 1.492054 2.727509 125 V 1.526436 2.731792 126 V 1.585305 2.729156 127 V 1.639972 2.848221 128 V 1.661075 2.867756 129 V 1.720402 2.847897 130 V 1.723417 2.955719 131 V 1.758449 2.889990 132 V 1.770896 3.084119 133 V 1.794201 3.089680 134 V 1.859997 3.080302 135 V 1.877740 3.223164 136 V 1.885292 3.368959 137 V 1.908433 3.243750 138 V 1.935590 3.247650 139 V 1.958243 3.420370 140 V 1.976492 3.549544 141 V 1.978282 3.712937 142 V 1.981006 3.536967 143 V 2.000547 3.502642 144 V 2.019345 3.666140 145 V 2.041530 3.521297 146 V 2.088856 3.490862 147 V 2.120258 3.689691 148 V 2.140783 3.517681 149 V 2.160261 3.640886 150 V 2.230032 3.505805 151 V 2.254890 3.549562 152 V 2.262092 3.557702 153 V 2.279792 3.600083 154 V 2.291936 3.680191 155 V 2.309526 3.817480 156 V 2.318516 3.601862 157 V 2.371179 3.779068 158 V 2.401492 3.844876 159 V 2.434363 3.875183 160 V 2.448046 3.771089 161 V 2.451423 3.854439 162 V 2.484060 3.927444 163 V 2.522272 3.909359 164 V 2.545400 4.007249 165 V 2.598870 4.362493 166 V 2.627362 4.427679 167 V 2.645162 4.262092 168 V 2.675715 4.223319 169 V 2.692962 4.304411 170 V 2.694418 4.369136 171 V 2.736161 4.291609 172 V 2.765835 4.302922 173 V 2.803849 4.577475 174 V 2.866823 4.485871 175 V 2.879870 4.651801 176 V 2.944552 4.768071 177 V 3.105786 4.916533 178 V 3.131141 4.838647 179 V 4.006179 10.862385 180 V 4.105676 10.794418 181 V 4.127679 10.147677 182 V 4.252013 10.394780 183 V 4.268109 10.249963 184 V 4.362042 10.479336 185 V 4.370214 10.258818 186 V 4.448551 10.340458 187 V 4.489378 10.367800 188 V 4.649643 10.705347 189 V 4.874503 11.552505 Total kinetic energy from orbitals= 4.958563007246D+02 Exact polarizability: 121.195 -0.001 96.577 -6.400 0.000 86.091 Approx polarizability: 204.024 -0.002 180.116 -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 --- -528.9521 -6.1659 0.0011 0.0012 0.0012 2.3415 Low frequencies --- 12.7485 98.5153 123.2562 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5910840 5.1139833 9.0101908 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 -- -528.9521 98.5097 123.2519 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4145 0.0098 10.0884 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 2 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 3 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 4 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 5 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 6 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 7 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 8 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 9 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 10 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 11 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 12 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 13 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 14 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 15 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 16 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 17 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 19 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 20 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 21 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 22 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 23 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.1224 172.9610 199.8825 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4460 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 2 6 0.08 0.02 0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 3 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 0.02 0.01 4 6 -0.03 -0.01 0.05 0.21 0.00 0.11 0.16 -0.01 0.05 5 6 0.03 -0.01 -0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 6 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 0.02 -0.01 7 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 8 1 0.16 0.05 0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 9 1 0.28 0.08 0.22 0.04 0.00 0.07 -0.03 0.01 0.02 10 1 -0.20 -0.04 0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 11 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 12 1 -0.28 0.08 -0.22 0.04 0.00 0.07 0.03 0.01 -0.02 13 1 0.10 -0.05 0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 14 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 0.31 0.16 0.31 15 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 16 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 17 6 0.06 -0.07 0.09 0.02 0.00 0.09 0.01 -0.02 0.00 18 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 19 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 20 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 -0.03 0.01 21 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 22 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 23 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 7 8 9 A A A Frequencies -- 244.3113 278.3902 369.6473 Red. masses -- 6.9595 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 4 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 5 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 6 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 7 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 8 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 9 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 10 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 11 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 12 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 13 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 14 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 15 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 16 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 17 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 18 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 19 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 20 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 21 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 22 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 23 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8305 539.4904 592.9267 Red. masses -- 4.7182 4.0273 3.8953 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8416 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 -0.20 0.21 -0.14 0.00 0.04 0.06 0.16 2 6 0.14 -0.04 0.20 -0.21 -0.14 0.00 -0.04 0.06 -0.16 3 6 -0.11 -0.05 -0.02 -0.02 -0.03 0.14 0.10 0.04 -0.01 4 6 -0.02 0.11 0.05 -0.03 0.15 0.16 0.01 -0.06 -0.04 5 6 0.02 0.11 -0.05 0.03 0.15 -0.16 -0.01 -0.06 0.04 6 6 0.11 -0.05 0.02 0.02 -0.03 -0.14 -0.10 0.03 0.01 7 1 -0.31 0.03 -0.37 0.45 -0.05 0.11 0.18 -0.04 0.33 8 1 0.31 0.03 0.37 -0.45 -0.05 -0.11 -0.18 -0.04 -0.33 9 1 0.03 -0.03 -0.06 0.01 -0.05 -0.10 -0.05 0.02 0.02 10 1 0.10 0.10 -0.06 -0.09 0.09 0.25 -0.17 -0.03 0.11 11 1 -0.10 0.10 0.06 0.09 0.09 -0.25 0.17 -0.03 -0.11 12 1 -0.03 -0.03 0.06 -0.01 -0.05 0.10 0.05 0.02 -0.02 13 1 -0.02 0.10 -0.17 0.08 0.09 -0.12 0.05 -0.08 0.25 14 1 0.02 0.10 0.17 -0.08 0.09 0.12 -0.05 -0.08 -0.25 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 6 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.18 17 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 18 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 1 0.13 -0.03 0.12 0.10 0.05 0.11 0.24 0.04 0.23 20 1 -0.13 -0.03 -0.12 -0.10 0.05 -0.11 -0.24 0.04 -0.23 21 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 22 8 0.06 -0.03 0.06 0.01 0.01 0.01 0.05 -0.03 0.06 23 8 -0.06 -0.03 -0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 13 14 15 A A A Frequencies -- 595.6482 707.4180 745.6982 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6175 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 2 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 3 6 -0.02 0.31 -0.02 0.01 0.05 0.01 0.01 0.01 0.01 4 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 5 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 6 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 7 1 -0.03 0.21 0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 8 1 -0.03 -0.21 0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 9 1 -0.04 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 10 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 11 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 12 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 13 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 14 1 0.09 -0.04 0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 15 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 16 6 0.05 -0.02 0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 17 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 18 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 19 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 20 1 0.20 0.00 0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 21 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 22 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.9347 811.9935 834.9575 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7152 0.0034 19.2614 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 2 6 0.03 0.00 0.03 0.10 0.04 0.02 -0.06 -0.01 0.00 3 6 0.02 0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 4 6 0.03 0.03 0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 5 6 0.03 -0.03 0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 6 6 0.02 -0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 7 1 -0.22 0.09 -0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 8 1 -0.22 -0.09 -0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 9 1 -0.06 0.03 -0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 10 1 -0.15 0.12 0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 11 1 -0.15 -0.12 0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 12 1 -0.06 -0.03 -0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 13 1 -0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 0.01 -0.05 14 1 -0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 0.01 0.05 15 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 16 6 0.01 0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 17 6 0.01 -0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 18 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 19 1 -0.37 -0.21 -0.32 0.18 0.05 0.21 0.36 0.21 0.42 20 1 -0.36 0.21 -0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 21 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 22 8 -0.01 -0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 23 8 -0.01 0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 840.1828 855.6427 875.7957 Red. masses -- 2.2425 1.4325 3.2584 Frc consts -- 0.9327 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3073 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 2 6 0.05 0.01 -0.05 -0.01 0.01 -0.04 0.04 0.02 0.03 3 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.11 0.14 0.10 0.04 0.06 0.08 0.02 0.01 -0.01 5 6 -0.11 -0.14 0.10 0.04 -0.06 0.08 -0.02 0.01 0.01 6 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 7 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.13 0.01 0.10 8 1 0.03 -0.02 -0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 9 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 10 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 11 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 12 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 13 1 0.08 -0.41 0.35 -0.13 0.17 -0.17 -0.01 0.04 0.05 14 1 0.08 0.41 0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 15 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 17 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 18 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 19 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 20 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8135 948.4821 961.8781 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6378 48.5493 1.5839 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 2 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 3 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 4 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 5 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 6 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 7 1 0.22 0.24 -0.07 0.22 0.04 0.11 -0.24 0.10 -0.20 8 1 -0.22 0.24 0.07 -0.22 0.04 -0.11 -0.24 -0.10 -0.20 9 1 0.05 -0.11 0.25 0.05 -0.02 0.08 0.50 0.07 0.15 10 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 11 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 12 1 -0.05 -0.11 -0.25 -0.05 -0.02 -0.08 0.50 -0.07 0.15 13 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 14 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 15 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 16 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 17 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 18 1 0.00 -0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 19 1 -0.01 -0.11 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 20 1 0.01 -0.11 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 21 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 22 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 23 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 25 26 27 A A A Frequencies -- 962.4826 1006.9297 1012.1107 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8734 19.5963 7.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 -0.06 -0.05 2 6 0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 -0.06 0.05 3 6 -0.01 0.10 -0.02 -0.02 -0.03 -0.04 0.05 0.09 0.04 4 6 -0.02 -0.04 -0.06 0.01 0.02 0.01 0.02 -0.03 -0.08 5 6 0.02 -0.04 0.06 0.01 -0.02 0.01 -0.02 -0.03 0.08 6 6 0.01 0.10 0.02 -0.02 0.03 -0.04 -0.05 0.09 -0.04 7 1 0.51 -0.13 0.33 -0.09 0.01 -0.04 -0.15 0.02 -0.27 8 1 -0.51 -0.13 -0.33 -0.09 -0.01 -0.04 0.15 0.02 0.27 9 1 0.13 0.11 -0.01 0.23 0.01 0.03 -0.49 0.00 -0.33 10 1 0.06 -0.08 -0.12 -0.04 0.12 0.00 0.01 -0.05 -0.06 11 1 -0.06 -0.08 0.12 -0.04 -0.12 0.00 -0.01 -0.05 0.06 12 1 -0.13 0.11 0.01 0.23 -0.01 0.02 0.49 0.00 0.33 13 1 -0.02 -0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 0.05 14 1 0.02 -0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 -0.05 15 6 0.00 -0.03 0.00 0.27 0.00 -0.27 0.00 0.02 0.00 16 6 0.01 -0.01 0.01 -0.21 -0.06 0.18 0.02 0.02 0.01 17 6 -0.01 -0.01 -0.01 -0.21 0.06 0.18 -0.02 0.02 -0.01 18 1 0.00 -0.06 0.00 0.27 0.00 -0.26 0.00 0.02 0.00 19 1 0.07 -0.04 0.01 -0.15 -0.24 0.08 -0.08 -0.01 -0.05 20 1 -0.07 -0.04 -0.01 -0.15 0.24 0.08 0.08 -0.01 0.05 21 1 0.00 -0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.05 0.16 -0.02 0.01 -0.01 0.00 23 8 0.00 0.02 0.00 0.05 -0.16 -0.02 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2486 1053.6158 1071.0839 Red. masses -- 2.7677 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3799 IR Inten -- 5.1600 5.9489 97.2645 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 -0.07 0.03 -0.02 -0.06 -0.01 0.03 0.00 2 6 0.11 0.11 -0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 3 6 -0.05 0.13 -0.02 -0.07 0.04 -0.05 0.03 0.00 0.04 4 6 -0.03 -0.15 0.06 0.17 -0.01 0.01 0.01 0.01 -0.02 5 6 -0.03 0.15 0.06 -0.17 -0.01 -0.01 0.01 -0.01 -0.02 6 6 -0.05 -0.13 -0.02 0.07 0.04 0.05 0.03 0.00 0.04 7 1 -0.03 -0.07 -0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 8 1 -0.03 0.07 -0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 9 1 -0.15 0.17 0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 10 1 -0.03 -0.17 0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 11 1 -0.03 0.17 0.06 0.25 0.05 -0.38 0.00 0.12 0.05 12 1 -0.15 -0.17 0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 13 1 -0.05 0.32 0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 14 1 -0.05 -0.32 0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.06 15 6 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 16 6 -0.01 0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 17 6 -0.01 -0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 18 1 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 -0.11 19 1 0.01 0.13 0.09 -0.06 0.00 0.03 -0.29 0.50 0.16 20 1 0.01 -0.13 0.09 0.06 0.00 -0.03 -0.29 -0.50 0.16 21 1 0.01 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 -0.11 22 8 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.08 0.00 0.06 23 8 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.08 0.00 0.06 31 32 33 A A A Frequencies -- 1095.2429 1111.4627 1158.0997 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6335 0.6261 6.9879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.04 0.10 0.03 0.00 0.00 0.00 2 6 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 3 6 0.02 -0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 4 6 -0.04 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 5 6 0.04 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 6 6 -0.02 -0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 7 1 0.01 0.01 0.02 0.13 0.47 -0.10 0.01 0.02 -0.01 8 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 0.01 -0.02 -0.01 9 1 -0.04 -0.03 -0.01 0.10 -0.03 -0.31 -0.02 0.00 0.02 10 1 0.05 -0.01 -0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 11 1 -0.05 -0.01 0.08 -0.03 0.24 0.11 -0.01 0.03 0.02 12 1 0.04 -0.03 0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 13 1 -0.01 0.05 -0.09 -0.01 0.16 0.12 0.01 -0.03 -0.02 14 1 0.01 0.05 0.09 -0.01 -0.16 0.12 0.01 0.03 -0.02 15 6 0.00 -0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 16 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 17 6 0.13 0.00 -0.21 -0.01 0.01 0.00 -0.02 -0.01 0.01 18 1 0.00 0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 19 1 -0.58 -0.12 -0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 20 1 0.58 -0.12 0.04 0.03 0.03 0.00 -0.02 -0.01 0.01 21 1 0.00 0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 22 8 -0.10 0.04 0.10 0.01 0.00 0.00 -0.02 -0.01 -0.05 23 8 0.10 0.04 -0.10 0.01 0.00 0.00 -0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5139 1184.7512 1206.1422 Red. masses -- 1.1412 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5767 IR Inten -- 47.1645 0.0059 208.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.00 -0.01 0.00 3 6 -0.02 0.00 0.01 -0.04 0.04 0.05 0.01 -0.01 0.00 4 6 0.01 0.02 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 5 6 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 6 6 -0.02 0.00 0.01 0.04 0.04 -0.05 0.01 0.01 0.00 7 1 0.17 0.38 -0.16 -0.16 -0.35 0.14 0.10 0.23 -0.09 8 1 0.17 -0.37 -0.15 0.17 -0.36 -0.15 0.10 -0.23 -0.09 9 1 -0.18 0.02 0.36 -0.30 0.05 0.46 -0.10 0.00 0.18 10 1 -0.02 -0.03 0.05 0.01 0.10 -0.05 0.07 0.27 -0.20 11 1 -0.02 0.02 0.05 -0.01 0.10 0.05 0.07 -0.27 -0.20 12 1 -0.19 -0.02 0.37 0.29 0.05 -0.45 -0.10 0.00 0.18 13 1 0.06 -0.29 -0.19 -0.01 0.06 0.04 -0.02 0.01 0.02 14 1 0.06 0.28 -0.19 0.01 0.06 -0.04 -0.02 -0.01 0.02 15 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 16 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 17 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 18 1 -0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 -0.09 19 1 0.00 0.03 0.05 0.00 0.00 0.01 0.31 -0.31 -0.18 20 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 0.31 -0.18 21 1 0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 -0.03 22 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 0.08 23 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 37 38 39 A A A Frequencies -- 1207.9871 1236.3026 1298.8938 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1283 3.1932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 6 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 7 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 8 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 9 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 10 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 11 1 0.00 0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 12 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 13 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 14 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 15 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 17 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 18 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 19 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 20 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 21 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 22 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 23 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2536 1318.6903 1371.3466 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0281 0.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.04 0.02 2 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.04 -0.02 3 6 0.00 0.00 0.00 -0.05 -0.02 0.10 0.02 -0.01 -0.03 4 6 0.00 0.00 0.01 0.01 0.12 -0.08 0.02 0.08 -0.06 5 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 -0.02 0.08 0.06 6 6 0.00 0.00 0.00 -0.05 0.02 0.10 -0.02 -0.01 0.03 7 1 0.01 0.01 0.00 0.09 0.14 -0.09 0.11 0.24 -0.09 8 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 -0.11 0.24 0.09 9 1 0.00 0.00 0.00 0.02 -0.02 0.02 -0.17 -0.01 0.28 10 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 -0.08 -0.24 0.19 11 1 -0.01 0.05 0.03 -0.07 0.23 0.17 0.08 -0.24 -0.18 12 1 0.00 0.00 0.00 0.02 0.02 0.02 0.17 -0.01 -0.28 13 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 0.06 -0.36 -0.27 14 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 -0.06 -0.36 0.27 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 17 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 18 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 19 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 20 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 21 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 22 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4340 1453.8151 1464.4759 Red. masses -- 1.5893 2.5655 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0216 4.2183 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 2 6 -0.01 0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 3 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 4 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 5 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 6 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 7 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 8 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 9 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 0.01 0.00 0.00 10 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 11 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 12 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 13 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 14 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 15 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 17 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 18 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 19 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 20 1 0.01 0.00 0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 21 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 22 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 23 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.7941 1521.1316 1540.2702 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0680 1.3317 6.2177 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 2 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 3 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 4 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 5 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 6 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 7 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 8 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 9 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 10 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 11 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 12 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 13 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 14 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 15 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 16 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 17 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 18 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 19 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 20 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 21 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1559.5604 1583.0283 1601.6597 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0912 7.1356 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.16 0.12 -0.16 2 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 0.16 3 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 4 6 -0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 5 6 -0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 -0.03 6 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 7 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 8 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 9 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 10 1 0.28 -0.09 -0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 11 1 0.28 0.09 -0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 12 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 13 1 -0.14 0.07 -0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 14 1 -0.14 -0.07 -0.37 0.03 0.04 0.03 0.04 0.01 0.23 15 6 0.01 0.00 -0.01 0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 0.04 -0.09 0.00 0.68 0.00 0.00 0.00 19 1 -0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 20 1 -0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 0.01 21 1 -0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3657 3020.9939 3036.2986 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5679 106.8145 72.4652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 5 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 6 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 -0.46 -0.22 -0.47 0.02 0.01 0.01 0.45 0.21 0.45 11 1 0.46 -0.22 0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.12 -0.04 0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 14 1 0.12 -0.04 -0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 15 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.52 0.00 0.12 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2312 3069.1596 3087.4335 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3382 7.6700 35.9453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 5 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 11 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 13 1 0.06 0.02 -0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 14 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 15 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4976 3159.2624 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9101 5.8043 49.5663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 2 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 7 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 8 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 9 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 10 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 12 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 13 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 14 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8106 3290.8782 3307.6185 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7644 0.0867 1.5907 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.05 -0.02 -0.04 0.05 17 6 0.00 0.00 0.00 -0.02 0.04 0.05 -0.02 0.04 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 -0.18 -0.43 0.53 0.18 0.43 -0.53 20 1 0.00 0.00 0.00 0.18 -0.43 -0.53 0.18 -0.43 -0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.863801782.115311902.47089 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00001 Z 0.01598 -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): 1.91005 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.7 (Joules/Mol) 121.69735 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.33 194.41 248.85 287.59 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.75 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.25 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.081 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431335D-73 -73.365185 -168.929581 Total V=0 0.691014D+16 15.839487 36.471767 Vib (Bot) 0.913225D-87 -87.039422 -200.415676 Vib (Bot) 1 0.208392D+01 0.318881 0.734251 Vib (Bot) 2 0.165678D+01 0.219266 0.504878 Vib (Bot) 3 0.150677D+01 0.178048 0.409970 Vib (Bot) 4 0.116402D+01 0.065960 0.151878 Vib (Bot) 5 0.997608D+00 -0.001040 -0.002395 Vib (Bot) 6 0.800997D+00 -0.096369 -0.221897 Vib (Bot) 7 0.691205D+00 -0.160393 -0.369319 Vib (Bot) 8 0.492640D+00 -0.307471 -0.707977 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135126 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224799 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371739 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146302D+03 2.165250 4.985672 Vib (V=0) 1 0.264307D+01 0.422108 0.971939 Vib (V=0) 2 0.223059D+01 0.348419 0.802265 Vib (V=0) 3 0.208757D+01 0.319640 0.735998 Vib (V=0) 4 0.176686D+01 0.247203 0.569205 Vib (V=0) 5 0.161589D+01 0.208413 0.479889 Vib (V=0) 6 0.144424D+01 0.159641 0.367586 Vib (V=0) 7 0.135309D+01 0.131327 0.302392 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640705D+06 5.806658 13.370324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000674 0.000011293 -0.000003483 2 6 0.000002654 -0.000011411 -0.000003924 3 6 -0.000013528 -0.000008693 -0.000002468 4 6 0.000006791 0.000005848 0.000012273 5 6 0.000006775 -0.000005925 0.000011451 6 6 -0.000010858 0.000009304 -0.000001656 7 1 -0.000000136 0.000000792 -0.000001012 8 1 -0.000000029 -0.000000918 -0.000000871 9 1 0.000002875 0.000000353 -0.000003666 10 1 -0.000003421 -0.000001346 0.000001124 11 1 -0.000003376 0.000001223 0.000001218 12 1 0.000002085 -0.000000333 -0.000004168 13 1 -0.000009286 -0.000005229 -0.000008770 14 1 -0.000008828 0.000005071 -0.000009086 15 6 0.000044128 -0.000000079 -0.000039201 16 6 0.000004662 0.000030279 0.000015134 17 6 0.000000831 -0.000029650 0.000013968 18 1 0.000001138 -0.000000177 -0.000003286 19 1 -0.000003152 0.000001864 -0.000002044 20 1 -0.000002133 -0.000002014 -0.000001222 21 1 0.000010104 0.000000007 -0.000004172 22 8 -0.000013710 0.000050997 0.000017142 23 8 -0.000014260 -0.000051254 0.000016720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051254 RMS 0.000014111 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043311 RMS 0.000005996 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03191 0.00087 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 0.56541 0.56536 0.16958 -0.16958 -0.14496 D95 D85 D87 R23 D5 1 0.14495 0.11838 -0.11838 -0.11437 0.11052 Angle between quadratic step and forces= 82.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025832 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62034 0.00001 0.00000 -0.00004 -0.00004 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62033 0.00001 0.00000 -0.00004 -0.00004 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86315 0.00000 0.00000 0.00002 0.00002 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37573 -0.00001 0.00000 0.00017 0.00017 4.37590 R9 2.94449 0.00000 0.00000 0.00005 0.00004 2.94454 R10 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R11 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R12 2.86315 0.00000 0.00000 0.00001 0.00001 2.86316 R13 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R14 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37556 -0.00001 0.00000 0.00034 0.00034 4.37589 R17 4.44347 0.00000 0.00000 -0.00231 -0.00231 4.44116 R18 4.44348 0.00000 0.00000 -0.00233 -0.00233 4.44116 R19 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R20 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R21 2.69196 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R22 2.69196 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63222 -0.00002 0.00000 -0.00002 -0.00002 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63224 -0.00002 0.00000 -0.00004 -0.00004 2.63220 A1 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A4 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.09869 0.00000 0.00000 0.00009 0.00009 2.09878 A8 2.08086 0.00000 0.00000 -0.00005 -0.00005 2.08081 A9 1.72735 0.00000 0.00000 -0.00002 -0.00002 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.63587 0.00000 0.00000 -0.00009 -0.00009 1.63578 A12 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A13 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A14 1.87941 0.00000 0.00000 0.00006 0.00006 1.87947 A15 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A16 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A17 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A18 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A19 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A20 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A21 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A22 1.87940 0.00000 0.00000 0.00006 0.00006 1.87947 A23 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A24 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A25 2.09867 0.00000 0.00000 0.00010 0.00010 2.09878 A26 2.08085 0.00000 0.00000 -0.00004 -0.00004 2.08081 A27 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A28 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A29 1.63591 0.00000 0.00000 -0.00013 -0.00013 1.63578 A30 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A31 2.15584 -0.00001 0.00000 -0.00016 -0.00016 2.15568 A32 2.15584 -0.00001 0.00000 -0.00016 -0.00016 2.15568 A33 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A35 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A36 1.91790 0.00000 0.00000 -0.00002 -0.00002 1.91789 A37 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A38 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A39 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A40 1.54414 0.00000 0.00000 -0.00001 -0.00001 1.54414 A41 1.86555 0.00001 0.00000 0.00002 0.00002 1.86557 A42 2.21846 0.00000 0.00000 0.00007 0.00007 2.21853 A43 1.90234 -0.00001 0.00000 -0.00006 -0.00006 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86433 0.00000 0.00000 -0.00004 -0.00004 1.86429 A46 1.54420 0.00000 0.00000 -0.00006 -0.00006 1.54414 A47 1.86556 0.00001 0.00000 0.00001 0.00001 1.86557 A48 2.21844 0.00000 0.00000 0.00010 0.00010 2.21853 A49 1.90232 -0.00001 0.00000 -0.00004 -0.00004 1.90228 A50 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A51 1.05488 0.00001 0.00000 0.00066 0.00066 1.05553 A52 1.82355 0.00000 0.00000 0.00043 0.00043 1.82398 A53 1.82354 0.00000 0.00000 0.00044 0.00044 1.82398 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -2.90003 0.00000 0.00000 0.00001 0.00001 -2.90002 D3 2.90005 0.00000 0.00000 -0.00003 -0.00003 2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60112 0.00000 0.00000 0.00019 0.00019 -0.60093 D6 2.99633 0.00000 0.00000 -0.00004 -0.00004 2.99630 D7 1.13880 0.00000 0.00000 0.00004 0.00004 1.13883 D8 2.78330 0.00000 0.00000 0.00020 0.00020 2.78350 D9 0.09757 0.00000 0.00000 -0.00003 -0.00003 0.09754 D10 -1.75997 0.00000 0.00000 0.00004 0.00004 -1.75993 D11 0.60106 0.00000 0.00000 -0.00014 -0.00014 0.60093 D12 -2.99630 0.00000 0.00000 0.00001 0.00001 -2.99630 D13 -1.13879 0.00000 0.00000 -0.00005 -0.00005 -1.13883 D14 -2.78333 0.00000 0.00000 -0.00017 -0.00017 -2.78350 D15 -0.09751 0.00000 0.00000 -0.00002 -0.00002 -0.09754 D16 1.76000 0.00000 0.00000 -0.00007 -0.00007 1.75993 D17 -0.56933 0.00000 0.00000 0.00012 0.00012 -0.56921 D18 1.53581 0.00000 0.00000 0.00017 0.00017 1.53598 D19 -2.75020 0.00000 0.00000 0.00017 0.00017 -2.75003 D20 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D21 -1.16604 0.00000 0.00000 0.00004 0.00004 -1.16600 D22 0.83113 0.00000 0.00000 0.00005 0.00005 0.83118 D23 1.22212 0.00000 0.00000 0.00007 0.00007 1.22219 D24 -2.95592 0.00000 0.00000 0.00011 0.00011 -2.95582 D25 -0.95875 0.00000 0.00000 0.00011 0.00011 -0.95864 D26 0.98650 0.00000 0.00000 0.00002 0.00002 0.98652 D27 -1.25616 0.00000 0.00000 -0.00005 -0.00005 -1.25621 D28 3.02084 -0.00001 0.00000 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26,0.00005125,-0.00001672|||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 12 minutes 43.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 17:09:56 2017.