Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6432. 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 28-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine gfprint pop=full ---------------------------------------------------------------------- 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=101,11=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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0235 -0.70306 -0.70256 C -2.0234 0.70328 -0.70253 C -1.09406 1.35478 0.10108 C -0.70318 0.77039 1.43453 C -0.70304 -0.77058 1.43435 C -1.09433 -1.35484 0.10098 H -0.93476 2.42868 0.0084 H -2.61799 1.24846 -1.42861 H -2.61823 -1.24809 -1.42866 H 0.28813 1.16028 1.74154 H -1.42203 1.14203 2.19447 H 0.2885 -1.16036 1.74083 H -1.42143 -1.14253 2.19458 H -0.93512 -2.42871 0.00809 C 0.62821 0.7005 -0.99615 C 0.62824 -0.70037 -0.9963 C 2.36135 -0.00005 0.35908 H 0.36799 1.41668 -1.75223 H 0.36784 -1.41647 -1.75234 H 2.21838 -0.00016 1.4473 H 3.4033 -0.00004 0.01215 O 1.69737 1.16503 -0.19868 O 1.69734 -1.16504 -0.19887 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms H20 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H20 and H12 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(1,9) 1.0854 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(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.1443 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1086 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.1101 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1447 calculate D2E/DX2 analytically ! ! R17 R(10,20) 2.2714 calculate D2E/DX2 analytically ! ! R18 R(12,20) 2.2708 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4009 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0734 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0976 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4524 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9457 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.1474 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 121.1531 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9403 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1497 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1556 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.187 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.6827 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 95.6302 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.7981 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 97.2431 calculate D2E/DX2 analytically ! ! A12 A(7,3,15) 98.0354 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8047 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.907 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 107.9298 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.5885 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 109.5673 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 105.7665 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8095 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 110.5878 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.5674 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 109.9028 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.9327 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 105.7633 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.191 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 120.6843 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 95.6239 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 114.8021 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 97.2263 calculate D2E/DX2 analytically ! ! A30 A(14,6,16) 98.0351 calculate D2E/DX2 analytically ! ! A31 A(4,10,20) 122.9809 calculate D2E/DX2 analytically ! ! A32 A(5,12,20) 123.0072 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 107.7701 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 87.8302 calculate D2E/DX2 analytically ! ! A35 A(3,15,22) 102.634 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 131.8445 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 109.2044 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 111.2082 calculate D2E/DX2 analytically ! ! A39 A(6,16,15) 107.7633 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 87.8181 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 102.6332 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 131.8512 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 109.2058 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 111.2118 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 115.9 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 108.7408 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 108.7395 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 108.2055 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 108.2052 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 106.6735 calculate D2E/DX2 analytically ! ! A51 A(10,20,12) 61.4486 calculate D2E/DX2 analytically ! ! A52 A(10,20,17) 103.8328 calculate D2E/DX2 analytically ! ! A53 A(12,20,17) 103.822 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 107.4012 calculate D2E/DX2 analytically ! ! A55 A(16,23,17) 107.4017 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0013 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.1681 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -170.1695 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -0.0026 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.2842 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -169.271 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -66.4589 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) -154.6489 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,14) 0.796 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,16) 103.608 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.2997 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 169.2824 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 66.4663 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 154.6374 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -0.7806 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -103.5967 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.6391 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5552 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -87.5527 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -169.5706 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -45.6545 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) 69.2376 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -67.2171 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 56.699 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,11) 171.5911 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -58.2652 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) 75.2774 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) -173.4683 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 63.1916 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) -163.2658 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) -52.0115 calculate D2E/DX2 analytically ! ! D32 D(7,3,15,16) 179.6104 calculate D2E/DX2 analytically ! ! D33 D(7,3,15,18) -46.8469 calculate D2E/DX2 analytically ! ! D34 D(7,3,15,22) 64.4073 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0233 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,12) 123.5137 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.2867 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.5628 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,12) -0.0258 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.1738 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 120.2333 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,12) -116.2297 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,13) -0.0301 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,20) -98.639 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,20) 26.5575 calculate D2E/DX2 analytically ! ! D46 D(11,4,10,20) 145.1 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.5998 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,14) 169.5851 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) 67.2395 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,1) -157.5152 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,14) 45.6697 calculate D2E/DX2 analytically ! ! D52 D(12,5,6,16) -56.6759 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 87.5971 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,14) -69.2179 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) -171.5635 calculate D2E/DX2 analytically ! ! D56 D(4,5,12,20) -26.5302 calculate D2E/DX2 analytically ! ! D57 D(6,5,12,20) 98.6688 calculate D2E/DX2 analytically ! ! D58 D(13,5,12,20) -145.0706 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,15) 58.2617 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) -75.2815 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) 173.4633 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,15) -63.1946 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) 163.2621 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) 52.0069 calculate D2E/DX2 analytically ! ! D65 D(14,6,16,15) -179.6138 calculate D2E/DX2 analytically ! ! D66 D(14,6,16,19) 46.843 calculate D2E/DX2 analytically ! ! D67 D(14,6,16,23) -64.4122 calculate D2E/DX2 analytically ! ! D68 D(4,10,20,12) -29.1257 calculate D2E/DX2 analytically ! ! D69 D(4,10,20,17) 69.2769 calculate D2E/DX2 analytically ! ! D70 D(5,12,20,10) 29.1155 calculate D2E/DX2 analytically ! ! D71 D(5,12,20,17) -69.3051 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,6) 0.0007 calculate D2E/DX2 analytically ! ! D73 D(3,15,16,19) 103.4909 calculate D2E/DX2 analytically ! ! D74 D(3,15,16,23) -110.7799 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,6) -103.5102 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,19) -0.02 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,23) 145.7093 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,6) 110.7849 calculate D2E/DX2 analytically ! ! D79 D(22,15,16,19) -145.7249 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,23) 0.0043 calculate D2E/DX2 analytically ! ! D81 D(3,15,22,17) 112.0814 calculate D2E/DX2 analytically ! ! D82 D(16,15,22,17) -2.0782 calculate D2E/DX2 analytically ! ! D83 D(18,15,22,17) -155.3189 calculate D2E/DX2 analytically ! ! D84 D(6,16,23,17) -112.0807 calculate D2E/DX2 analytically ! ! D85 D(15,16,23,17) 2.0713 calculate D2E/DX2 analytically ! ! D86 D(19,16,23,17) 155.3322 calculate D2E/DX2 analytically ! ! D87 D(21,17,20,10) 148.2541 calculate D2E/DX2 analytically ! ! D88 D(21,17,20,12) -148.2538 calculate D2E/DX2 analytically ! ! D89 D(22,17,20,10) 26.1472 calculate D2E/DX2 analytically ! ! D90 D(22,17,20,12) 89.6393 calculate D2E/DX2 analytically ! ! D91 D(23,17,20,10) -89.6406 calculate D2E/DX2 analytically ! ! D92 D(23,17,20,12) -26.1485 calculate D2E/DX2 analytically ! ! D93 D(20,17,22,15) -113.8301 calculate D2E/DX2 analytically ! ! D94 D(21,17,22,15) 119.504 calculate D2E/DX2 analytically ! ! D95 D(23,17,22,15) 3.2836 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,16) 113.8336 calculate D2E/DX2 analytically ! ! D97 D(21,17,23,16) -119.5017 calculate D2E/DX2 analytically ! ! D98 D(22,17,23,16) -3.2811 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 -2.023499 -0.703058 -0.702556 2 6 0 -2.023396 0.703277 -0.702525 3 6 0 -1.094055 1.354783 0.101077 4 6 0 -0.703179 0.770389 1.434529 5 6 0 -0.703041 -0.770581 1.434348 6 6 0 -1.094334 -1.354839 0.100984 7 1 0 -0.934764 2.428681 0.008395 8 1 0 -2.617994 1.248462 -1.428607 9 1 0 -2.618229 -1.248091 -1.428658 10 1 0 0.288131 1.160281 1.741540 11 1 0 -1.422033 1.142032 2.194471 12 1 0 0.288495 -1.160359 1.740826 13 1 0 -1.421428 -1.142534 2.194579 14 1 0 -0.935124 -2.428710 0.008088 15 6 0 0.628206 0.700496 -0.996151 16 6 0 0.628243 -0.700367 -0.996300 17 6 0 2.361346 -0.000053 0.359079 18 1 0 0.367993 1.416675 -1.752230 19 1 0 0.367838 -1.416474 -1.752343 20 1 0 2.218382 -0.000155 1.447295 21 1 0 3.403299 -0.000042 0.012151 22 8 0 1.697373 1.165032 -0.198679 23 8 0 1.697338 -1.165038 -0.198873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406335 0.000000 3 C 2.396748 1.390651 0.000000 4 C 2.912288 2.512862 1.507446 0.000000 5 C 2.512872 2.912357 2.539227 1.540970 0.000000 6 C 1.390627 2.396795 2.709622 2.539279 1.507424 7 H 3.390956 2.160450 1.089596 2.199414 3.510315 8 H 2.165411 1.085343 2.161857 3.477444 3.992504 9 H 1.085352 2.165394 3.382033 3.992433 3.477465 10 H 3.845682 3.394917 2.153924 1.108588 2.192035 11 H 3.486959 2.991108 2.129585 1.110127 2.180097 12 H 3.394784 3.845509 3.305474 2.192036 1.108602 13 H 2.991491 3.487491 3.275136 2.180099 1.110126 14 H 2.160428 3.390966 3.787971 3.510380 2.199425 15 C 3.014581 2.667811 2.144338 2.772305 3.137453 16 C 2.667963 3.014583 2.897273 3.137632 2.772237 17 C 4.565978 4.565921 3.720476 3.337887 3.337721 18 H 3.363676 2.707316 2.361390 3.423526 4.010671 19 H 2.707306 3.363549 3.640352 4.010686 3.423297 20 H 4.807233 4.807205 3.823663 3.021493 3.021330 21 H 5.518621 5.518554 4.697835 4.413602 4.413434 22 O 4.193869 3.783015 2.813882 2.930147 3.489321 23 O 3.783087 4.193820 3.772445 3.489464 2.929987 6 7 8 9 10 6 C 0.000000 7 H 3.788015 0.000000 8 H 3.382065 2.508217 0.000000 9 H 2.161818 4.291600 2.496553 0.000000 10 H 3.305822 2.471458 4.301531 4.929233 0.000000 11 H 3.274819 2.582988 3.816850 4.502292 1.769220 12 H 2.153862 4.168799 4.929037 4.301438 2.320640 13 H 2.129602 4.215426 4.502900 3.817240 2.903583 14 H 1.089576 4.857391 4.291589 2.508175 4.169180 15 C 2.897456 2.537442 3.320407 3.810957 2.796785 16 C 2.144677 3.639141 3.810889 3.320620 3.327680 17 C 3.720723 4.109266 5.435847 5.435970 2.748780 18 H 3.640617 2.412702 3.008180 4.015370 3.504075 19 H 2.361476 4.425177 4.015206 3.008275 4.342032 20 H 3.823847 4.232258 5.763713 5.763788 2.271357 21 H 4.698092 4.971670 6.315894 6.316040 3.747187 22 O 3.772688 2.927086 4.487992 5.095138 2.398007 23 O 2.814138 4.459343 5.095029 4.488139 3.340386 11 12 13 14 15 11 H 0.000000 12 H 2.903912 0.000000 13 H 2.284566 1.769194 0.000000 14 H 4.215157 2.471505 2.582921 0.000000 15 C 3.818181 3.327045 4.216458 3.639289 0.000000 16 C 4.216525 2.796226 3.818163 2.537731 1.400863 17 C 4.357405 2.748135 4.357029 4.109536 2.308937 18 H 4.342358 4.341528 5.032780 4.425361 1.073442 19 H 5.032587 3.503444 4.342201 2.412768 2.263002 20 H 3.887864 2.270836 3.887374 4.232469 2.998333 21 H 5.417627 3.746553 5.417220 4.971957 3.034562 22 O 3.931716 3.339769 4.558450 4.459571 1.412400 23 O 4.558634 2.397351 3.931389 2.927380 2.293232 16 17 18 19 20 16 C 0.000000 17 C 2.308926 0.000000 18 H 2.262969 3.230820 0.000000 19 H 1.073416 3.230855 2.833149 0.000000 20 H 2.998332 1.097567 3.958321 3.958302 0.000000 21 H 3.034529 1.098192 3.785923 3.785993 1.861093 22 O 2.293240 1.452370 2.060120 3.293282 2.082869 23 O 1.412364 1.452380 3.293223 2.060111 2.082861 21 22 23 21 H 0.000000 22 O 2.076543 0.000000 23 O 2.076548 2.330070 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 2.023499 0.703058 -0.702556 2 6 0 2.023396 -0.703277 -0.702525 3 6 0 1.094055 -1.354783 0.101077 4 6 0 0.703179 -0.770389 1.434529 5 6 0 0.703041 0.770581 1.434348 6 6 0 1.094334 1.354839 0.100984 7 1 0 0.934764 -2.428681 0.008395 8 1 0 2.617994 -1.248462 -1.428607 9 1 0 2.618229 1.248091 -1.428658 10 1 0 -0.288131 -1.160281 1.741540 11 1 0 1.422033 -1.142032 2.194471 12 1 0 -0.288495 1.160359 1.740826 13 1 0 1.421428 1.142534 2.194579 14 1 0 0.935124 2.428710 0.008088 15 6 0 -0.628206 -0.700496 -0.996151 16 6 0 -0.628243 0.700367 -0.996300 17 6 0 -2.361346 0.000053 0.359079 18 1 0 -0.367993 -1.416675 -1.752230 19 1 0 -0.367838 1.416474 -1.752343 20 1 0 -2.218382 0.000155 1.447295 21 1 0 -3.403299 0.000043 0.012151 22 8 0 -1.697373 -1.165032 -0.198679 23 8 0 -1.697338 1.165038 -0.198873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000312 1.0978010 1.0231778 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823859145221 1.328586485362 -1.327638456061 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 3.823859145221 1.328586485362 -1.327638456061 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 3.823859145221 1.328586485362 -1.327638456061 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823859145221 1.328586485362 -1.327638456061 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.823664093259 -1.329001515700 -1.327579874551 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 3.823664093259 -1.329001515700 -1.327579874551 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 3.823664093259 -1.329001515700 -1.327579874551 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.823664093259 -1.329001515700 -1.327579874551 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.067463929179 -2.560169158581 0.191007825288 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 2.067463929179 -2.560169158581 0.191007825288 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 2.067463929179 -2.560169158581 0.191007825288 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.067463929179 -2.560169158581 0.191007825288 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.328815507705 -1.455824430876 2.710866916637 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 1.328815507705 -1.455824430876 2.710866916637 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 1.328815507705 -1.455824430876 2.710866916637 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.328815507705 -1.455824430876 2.710866916637 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.328555174937 1.456186848157 2.710524876207 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 1.328555174937 1.456186848157 2.710524876207 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 1.328555174937 1.456186848157 2.710524876207 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.328555174937 1.456186848157 2.710524876207 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.067991953057 2.560274344980 0.190832080758 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 2.067991953057 2.560274344980 0.190832080758 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 2.067991953057 2.560274344980 0.190832080758 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.067991953057 2.560274344980 0.190832080758 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.766447250533 -4.589542226775 0.015864227840 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 1.766447250533 -4.589542226775 0.015864227840 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 1.766447250533 -4.589542226775 0.015864227840 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 4.947291313412 -2.359252030877 -2.699676004569 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 4.947291313412 -2.359252030877 -2.699676004569 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 4.947291313412 -2.359252030877 -2.699676004569 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 4.947736127196 2.358549415288 -2.699772380602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 4.947736127196 2.358549415288 -2.699772380602 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 4.947736127196 2.358549415288 -2.699772380602 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 -0.544489018801 -2.192613243155 3.291033626420 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 -0.544489018801 -2.192613243155 3.291033626420 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 -0.544489018801 -2.192613243155 3.291033626420 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 2.687252588841 -2.158128129741 4.146949173514 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 2.687252588841 -2.158128129741 4.146949173514 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 2.687252588841 -2.158128129741 4.146949173514 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 -0.545176202277 2.192760809971 3.289684361961 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 -0.545176202277 2.192760809971 3.289684361961 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 -0.545176202277 2.192760809971 3.289684361961 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 2.686109970846 2.159075942938 4.147153263937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 2.686109970846 2.159075942938 4.147153263937 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 2.686109970846 2.159075942938 4.147153263937 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 1.767128968645 4.589596483463 0.015284081917 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 1.767128968645 4.589596483463 0.015284081917 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 1.767128968645 4.589596483463 0.015284081917 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -1.187137499342 -1.323745413960 -1.882452600046 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 132 - 135 -1.187137499342 -1.323745413960 -1.882452600046 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 136 - 139 -1.187137499342 -1.323745413960 -1.882452600046 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -1.187137499342 -1.323745413960 -1.882452600046 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 -1.187207010634 1.323502005744 -1.882734169239 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 54 SP 3 bf 147 - 150 -1.187207010634 1.323502005744 -1.882734169239 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 55 SP 1 bf 151 - 154 -1.187207010634 1.323502005744 -1.882734169239 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 -1.187207010634 1.323502005744 -1.882734169239 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 -4.462297244969 0.000100844194 0.678560947025 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 58 SP 3 bf 162 - 165 -4.462297244969 0.000100844194 0.678560947025 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 59 SP 1 bf 166 - 169 -4.462297244969 0.000100844194 0.678560947025 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 -4.462297244969 0.000100844194 0.678560947025 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 -0.695406402006 -2.677127661977 -3.311234844872 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 -0.695406402006 -2.677127661977 -3.311234844872 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 -0.695406402006 -2.677127661977 -3.311234844872 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 -0.695112668140 2.676748041636 -3.311448383925 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 -0.695112668140 2.676748041636 -3.311448383925 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 -0.695112668140 2.676748041636 -3.311448383925 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 -4.192134438078 0.000293554563 2.734991160449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 -4.192134438078 0.000293554563 2.734991160449 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 -4.192134438078 0.000293554563 2.734991160449 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 -6.431303058311 0.000080361102 0.022962039195 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 -6.431303058311 0.000080361102 0.022962039195 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 -6.431303058311 0.000080361102 0.022962039195 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 -3.207570455147 -2.201590920993 -0.375448921401 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 74 SP 3 bf 197 - 200 -3.207570455147 -2.201590920993 -0.375448921401 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 75 SP 1 bf 201 - 204 -3.207570455147 -2.201590920993 -0.375448921401 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 -3.207570455147 -2.201590920993 -0.375448921401 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 -3.207503635146 2.201603249449 -0.375815528271 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 78 SP 3 bf 212 - 215 -3.207503635146 2.201603249449 -0.375815528271 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 79 SP 1 bf 216 - 219 -3.207503635146 2.201603249449 -0.375815528271 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 -3.207503635146 2.201603249449 -0.375815528271 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4908150185 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= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.499623077 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.19D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.26D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.81D-04 2.44D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 4.08D-07 8.55D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.90D-10 2.76D-06. 60 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.34D-13 9.19D-08. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 5.94D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17099 -19.17098 -10.29396 -10.24173 -10.24120 Alpha occ. eigenvalues -- -10.18863 -10.18860 -10.18105 -10.18086 -10.16719 Alpha occ. eigenvalues -- -10.16668 -1.08843 -0.99971 -0.83547 -0.76065 Alpha occ. eigenvalues -- -0.73430 -0.73252 -0.64124 -0.61216 -0.59932 Alpha occ. eigenvalues -- -0.58696 -0.52703 -0.51101 -0.49296 -0.47011 Alpha occ. eigenvalues -- -0.44257 -0.44228 -0.43475 -0.40685 -0.39897 Alpha occ. eigenvalues -- -0.38825 -0.38552 -0.37203 -0.35590 -0.34743 Alpha occ. eigenvalues -- -0.32431 -0.31719 -0.31335 -0.27962 -0.20300 Alpha occ. eigenvalues -- -0.18441 Alpha virt. eigenvalues -- -0.00013 0.01688 0.07995 0.10680 0.11283 Alpha virt. eigenvalues -- 0.12073 0.12477 0.13249 0.14404 0.14627 Alpha virt. eigenvalues -- 0.16372 0.16800 0.17534 0.19147 0.19189 Alpha virt. eigenvalues -- 0.20298 0.22832 0.23497 0.24212 0.25172 Alpha virt. eigenvalues -- 0.30800 0.31195 0.32586 0.35715 0.43452 Alpha virt. eigenvalues -- 0.46899 0.47322 0.48715 0.51055 0.51836 Alpha virt. eigenvalues -- 0.54052 0.54075 0.55056 0.56053 0.57139 Alpha virt. eigenvalues -- 0.60166 0.61518 0.62792 0.64116 0.67546 Alpha virt. eigenvalues -- 0.68293 0.70209 0.71523 0.73884 0.76146 Alpha virt. eigenvalues -- 0.77037 0.78963 0.79361 0.79977 0.82183 Alpha virt. eigenvalues -- 0.83523 0.83811 0.84420 0.86194 0.86467 Alpha virt. eigenvalues -- 0.87180 0.87509 0.87976 0.90291 0.90821 Alpha virt. eigenvalues -- 0.92311 0.93556 0.99400 0.99975 1.01848 Alpha virt. eigenvalues -- 1.02580 1.07832 1.08865 1.11294 1.17070 Alpha virt. eigenvalues -- 1.17638 1.21180 1.22004 1.27045 1.27306 Alpha virt. eigenvalues -- 1.33341 1.34016 1.36829 1.39068 1.39572 Alpha virt. eigenvalues -- 1.44395 1.44531 1.47319 1.49364 1.57980 Alpha virt. eigenvalues -- 1.58878 1.61620 1.66091 1.70210 1.70261 Alpha virt. eigenvalues -- 1.72156 1.72810 1.76999 1.80712 1.84708 Alpha virt. eigenvalues -- 1.85553 1.86998 1.89887 1.91281 1.91391 Alpha virt. eigenvalues -- 1.91750 1.92085 1.94472 1.94766 1.96210 Alpha virt. eigenvalues -- 1.99030 2.00953 2.02049 2.05290 2.06067 Alpha virt. eigenvalues -- 2.06311 2.06699 2.08337 2.13530 2.15160 Alpha virt. eigenvalues -- 2.21537 2.25505 2.26585 2.27567 2.28558 Alpha virt. eigenvalues -- 2.30294 2.32467 2.33995 2.36528 2.39039 Alpha virt. eigenvalues -- 2.39819 2.43139 2.43813 2.44547 2.45303 Alpha virt. eigenvalues -- 2.46765 2.47829 2.49601 2.50473 2.52959 Alpha virt. eigenvalues -- 2.55557 2.55575 2.58724 2.58913 2.60647 Alpha virt. eigenvalues -- 2.61882 2.62134 2.63839 2.69592 2.72016 Alpha virt. eigenvalues -- 2.72879 2.75372 2.76313 2.77375 2.80451 Alpha virt. eigenvalues -- 2.81259 2.83925 2.88993 2.89190 2.91822 Alpha virt. eigenvalues -- 2.95900 2.98219 3.06873 3.09743 3.10842 Alpha virt. eigenvalues -- 3.23882 3.25171 3.26128 3.27564 3.28234 Alpha virt. eigenvalues -- 3.33137 3.35192 3.37728 3.41074 3.47758 Alpha virt. eigenvalues -- 3.53478 3.68066 3.77212 4.08011 4.22002 Alpha virt. eigenvalues -- 4.26323 4.37024 4.41052 4.54297 4.54482 Alpha virt. eigenvalues -- 4.60765 4.68643 4.86218 5.12581 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17099 -19.17098 -10.29396 -10.24173 -10.24120 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00006 2 2S 0.00013 -0.00001 -0.00008 -0.00018 -0.00014 3 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00002 5 2PZ -0.00002 -0.00001 0.00001 0.00002 -0.00002 6 3S -0.00146 0.00025 0.00025 0.00055 -0.00109 7 3PX 0.00061 -0.00018 -0.00030 -0.00007 0.00060 8 3PY 0.00001 -0.00022 -0.00028 0.00015 0.00039 9 3PZ -0.00036 0.00015 0.00021 -0.00006 -0.00070 10 4XX 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 11 4YY 0.00001 0.00000 -0.00003 -0.00008 -0.00008 12 4ZZ 0.00003 0.00000 -0.00003 -0.00012 -0.00008 13 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 14 4XZ 0.00003 0.00000 -0.00002 0.00003 0.00002 15 4YZ -0.00001 0.00000 -0.00001 0.00007 0.00008 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00006 17 2S -0.00005 0.00013 -0.00008 -0.00018 0.00014 18 2PX 0.00001 0.00001 0.00001 0.00006 -0.00004 19 2PY 0.00001 0.00001 -0.00005 -0.00002 -0.00002 20 2PZ -0.00001 -0.00003 0.00001 0.00002 0.00002 21 3S 0.00062 -0.00135 0.00025 0.00053 0.00109 22 3PX -0.00033 0.00054 -0.00030 -0.00006 -0.00060 23 3PY 0.00022 0.00004 0.00029 -0.00015 0.00039 24 3PZ 0.00023 -0.00031 0.00021 -0.00006 0.00070 25 4XX 0.00000 0.00000 -0.00001 -0.00005 0.00000 26 4YY 0.00000 0.00001 -0.00003 -0.00008 0.00008 27 4ZZ -0.00001 0.00003 -0.00003 -0.00012 0.00007 28 4XY 0.00000 -0.00001 -0.00001 0.00003 -0.00001 29 4XZ -0.00001 0.00003 -0.00002 0.00003 -0.00002 30 4YZ 0.00000 0.00001 0.00001 -0.00007 0.00008 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00007 0.00023 32 2S 0.00005 -0.00014 0.00018 -0.00047 0.00110 33 2PX -0.00001 -0.00006 -0.00004 0.00005 0.00001 34 2PY -0.00001 0.00000 0.00005 -0.00005 0.00011 35 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 36 3S -0.00068 0.00125 -0.00121 0.00190 -0.00512 37 3PX 0.00005 0.00031 0.00031 -0.00110 0.00117 38 3PY -0.00032 0.00056 -0.00085 0.00049 -0.00187 39 3PZ -0.00011 -0.00040 -0.00045 -0.00003 0.00002 40 4XX -0.00001 0.00004 0.00005 -0.00004 0.00009 41 4YY -0.00001 0.00000 0.00006 -0.00024 0.00035 42 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00022 43 4XY 0.00000 0.00001 0.00003 -0.00008 0.00013 44 4XZ 0.00002 -0.00001 0.00004 0.00011 -0.00016 45 4YZ -0.00001 -0.00001 -0.00002 -0.00004 0.00008 46 4 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00016 47 2S -0.00008 0.00000 -0.00009 -0.00015 0.00035 48 2PX 0.00003 -0.00004 0.00009 0.00011 -0.00012 49 2PY -0.00001 -0.00001 -0.00006 -0.00005 -0.00004 50 2PZ 0.00001 -0.00005 0.00001 0.00020 -0.00027 51 3S 0.00074 -0.00006 0.00082 -0.00025 -0.00028 52 3PX -0.00009 -0.00009 -0.00011 -0.00069 0.00170 53 3PY 0.00025 -0.00037 0.00001 0.00025 -0.00109 54 3PZ -0.00040 0.00043 -0.00061 -0.00029 0.00046 55 4XX -0.00004 0.00006 -0.00008 -0.00008 0.00015 56 4YY -0.00002 0.00002 -0.00005 -0.00012 0.00013 57 4ZZ -0.00003 0.00000 -0.00002 -0.00014 0.00020 58 4XY -0.00001 0.00001 0.00003 0.00003 0.00005 59 4XZ -0.00002 0.00004 -0.00005 -0.00001 0.00002 60 4YZ -0.00001 0.00000 0.00003 0.00006 0.00002 61 5 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00016 62 2S 0.00002 -0.00008 -0.00009 -0.00014 -0.00035 63 2PX -0.00005 0.00002 0.00009 0.00011 0.00012 64 2PY 0.00001 0.00001 0.00006 0.00005 -0.00003 65 2PZ -0.00005 0.00000 0.00001 0.00020 0.00028 66 3S -0.00024 0.00070 0.00082 -0.00025 0.00028 67 3PX -0.00007 -0.00011 -0.00011 -0.00068 -0.00171 68 3PY 0.00042 -0.00014 -0.00001 -0.00024 -0.00109 69 3PZ 0.00051 -0.00027 -0.00061 -0.00029 -0.00046 70 4XX 0.00006 -0.00002 -0.00008 -0.00008 -0.00015 71 4YY 0.00002 -0.00001 -0.00005 -0.00012 -0.00013 72 4ZZ 0.00001 -0.00003 -0.00002 -0.00014 -0.00020 73 4XY -0.00001 0.00000 -0.00003 -0.00003 0.00005 74 4XZ 0.00004 -0.00001 -0.00005 -0.00001 -0.00002 75 4YZ 0.00000 0.00001 -0.00003 -0.00006 0.00002 76 6 C 1S -0.00002 0.00000 0.00006 -0.00007 -0.00023 77 2S -0.00015 0.00002 0.00018 -0.00046 -0.00111 78 2PX -0.00005 -0.00002 -0.00004 0.00005 -0.00001 79 2PY 0.00000 0.00001 -0.00005 0.00005 0.00011 80 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 81 3S 0.00138 -0.00034 -0.00121 0.00185 0.00513 82 3PX 0.00029 0.00013 0.00031 -0.00109 -0.00118 83 3PY -0.00062 0.00017 0.00085 -0.00047 -0.00188 84 3PZ -0.00036 -0.00021 -0.00045 -0.00003 -0.00002 85 4XX 0.00004 0.00000 0.00005 -0.00004 -0.00009 86 4YY 0.00000 -0.00001 0.00006 -0.00024 -0.00035 87 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 88 4XY -0.00001 0.00000 -0.00003 0.00008 0.00013 89 4XZ -0.00002 0.00001 0.00004 0.00011 0.00016 90 4YZ 0.00001 0.00001 0.00002 0.00004 0.00008 91 7 H 1S 0.00000 0.00002 -0.00001 -0.00006 0.00008 92 2S -0.00006 0.00011 -0.00029 -0.00002 -0.00007 93 3PX 0.00000 -0.00004 -0.00004 0.00006 -0.00010 94 3PY 0.00000 0.00000 -0.00002 0.00005 -0.00004 95 3PZ 0.00001 0.00002 0.00002 -0.00001 -0.00002 96 8 H 1S 0.00002 0.00003 0.00003 0.00003 0.00003 97 2S 0.00010 -0.00007 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4XX 0.00027 221 4YY -0.00234 222 4ZZ -0.00712 223 4XY 0.00759 224 4XZ 0.00388 225 4YZ 0.00633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881978 0.550075 -0.048914 -0.029152 -0.026364 0.505243 2 C 0.550075 4.882132 0.505163 -0.026356 -0.029158 -0.048924 3 C -0.048914 0.505163 5.001725 0.373576 -0.037042 -0.025235 4 C -0.029152 -0.026356 0.373576 4.950676 0.343835 -0.037050 5 C -0.026364 -0.029158 -0.037042 0.343835 4.950716 0.373594 6 C 0.505243 -0.048924 -0.025235 -0.037050 0.373594 5.001649 7 H 0.007216 -0.040294 0.373929 -0.048579 0.005473 0.000176 8 H -0.048998 0.378602 -0.051761 0.005258 -0.000126 0.006127 9 H 0.378595 -0.049006 0.006128 -0.000126 0.005259 -0.051761 10 H 0.000966 0.004067 -0.033832 0.361429 -0.030754 0.001874 11 H 0.002147 -0.006216 -0.038579 0.381682 -0.032719 0.002091 12 H 0.004066 0.000967 0.001871 -0.030757 0.361410 -0.033845 13 H -0.006209 0.002144 0.002095 -0.032721 0.381680 -0.038576 14 H -0.040296 0.007216 0.000176 0.005473 -0.048580 0.373936 15 C -0.032285 -0.034599 0.159687 -0.009623 -0.018413 -0.013141 16 C -0.034555 -0.032300 -0.013142 -0.018421 -0.009604 0.159633 17 C -0.000137 -0.000137 0.000247 -0.000272 -0.000275 0.000248 18 H 0.002431 -0.006509 -0.030514 0.001262 0.000303 0.001753 19 H -0.006507 0.002434 0.001752 0.000304 0.001259 -0.030492 20 H -0.000071 -0.000071 0.000879 0.000433 0.000437 0.000878 21 H 0.000013 0.000013 -0.000126 0.000086 0.000086 -0.000126 22 O 0.001011 0.001013 -0.020248 -0.007996 0.001207 -0.000630 23 O 0.001012 0.001011 -0.000631 0.001209 -0.008016 -0.020237 7 8 9 10 11 12 1 C 0.007216 -0.048998 0.378595 0.000966 0.002147 0.004066 2 C -0.040294 0.378602 -0.049006 0.004067 -0.006216 0.000967 3 C 0.373929 -0.051761 0.006128 -0.033832 -0.038579 0.001871 4 C -0.048579 0.005258 -0.000126 0.361429 0.381682 -0.030757 5 C 0.005473 -0.000126 0.005259 -0.030754 -0.032719 0.361410 6 C 0.000176 0.006127 -0.051761 0.001874 0.002091 -0.033845 7 H 0.641913 -0.008029 -0.000143 -0.001378 -0.001070 -0.000180 8 H -0.008029 0.653956 -0.007978 -0.000201 -0.000034 0.000017 9 H -0.000143 -0.007978 0.653974 0.000017 0.000006 -0.000201 10 H -0.001378 -0.000201 0.000017 0.645199 -0.040858 -0.015447 11 H -0.001070 -0.000034 0.000006 -0.040858 0.638815 0.004871 12 H -0.000180 0.000017 -0.000201 -0.015447 0.004871 0.645234 13 H -0.000133 0.000007 -0.000034 0.004868 -0.014867 -0.040862 14 H -0.000004 -0.000143 -0.008030 -0.000180 -0.000133 -0.001374 15 C -0.014145 0.001014 0.000032 -0.012573 0.002564 0.001349 16 C 0.001970 0.000032 0.001014 0.001349 0.000420 -0.012597 17 C -0.000081 0.000000 0.000000 -0.001316 -0.000031 -0.001320 18 H -0.002131 0.000639 0.000003 0.000719 -0.000107 -0.000069 19 H -0.000049 0.000003 0.000638 -0.000068 0.000007 0.000720 20 H 0.000016 0.000000 0.000000 -0.002278 0.000048 -0.002283 21 H 0.000001 0.000000 0.000000 0.000307 -0.000002 0.000308 22 O 0.001413 -0.000033 0.000002 0.016054 0.000090 -0.000036 23 O -0.000025 0.000002 -0.000033 -0.000036 -0.000033 0.016076 13 14 15 16 17 18 1 C -0.006209 -0.040296 -0.032285 -0.034555 -0.000137 0.002431 2 C 0.002144 0.007216 -0.034599 -0.032300 -0.000137 -0.006509 3 C 0.002095 0.000176 0.159687 -0.013142 0.000247 -0.030514 4 C -0.032721 0.005473 -0.009623 -0.018421 -0.000272 0.001262 5 C 0.381680 -0.048580 -0.018413 -0.009604 -0.000275 0.000303 6 C -0.038576 0.373936 -0.013141 0.159633 0.000248 0.001753 7 H -0.000133 -0.000004 -0.014145 0.001970 -0.000081 -0.002131 8 H 0.000007 -0.000143 0.001014 0.000032 0.000000 0.000639 9 H -0.000034 -0.008030 0.000032 0.001014 0.000000 0.000003 10 H 0.004868 -0.000180 -0.012573 0.001349 -0.001316 0.000719 11 H -0.014867 -0.000133 0.002564 0.000420 -0.000031 -0.000107 12 H -0.040862 -0.001374 0.001349 -0.012597 -0.001320 -0.000069 13 H 0.638830 -0.001072 0.000420 0.002564 -0.000031 0.000007 14 H -0.001072 0.641899 0.001968 -0.014135 -0.000080 -0.000049 15 C 0.000420 0.001968 4.897992 0.451463 -0.050599 0.394474 16 C 0.002564 -0.014135 0.451463 4.897972 -0.050596 -0.039755 17 C -0.000031 -0.000080 -0.050599 -0.050596 4.559992 0.005391 18 H 0.000007 -0.000049 0.394474 -0.039755 0.005391 0.581385 19 H -0.000107 -0.002128 -0.039755 0.394475 0.005391 -0.001060 20 H 0.000048 0.000016 0.005075 0.005076 0.368478 -0.000373 21 H -0.000002 0.000001 0.002910 0.002910 0.375526 0.000103 22 O -0.000033 -0.000025 0.205950 -0.033155 0.245795 -0.036934 23 O 0.000090 0.001413 -0.033161 0.205969 0.245783 0.002429 19 20 21 22 23 1 C -0.006507 -0.000071 0.000013 0.001011 0.001012 2 C 0.002434 -0.000071 0.000013 0.001013 0.001011 3 C 0.001752 0.000879 -0.000126 -0.020248 -0.000631 4 C 0.000304 0.000433 0.000086 -0.007996 0.001209 5 C 0.001259 0.000437 0.000086 0.001207 -0.008016 6 C -0.030492 0.000878 -0.000126 -0.000630 -0.020237 7 H -0.000049 0.000016 0.000001 0.001413 -0.000025 8 H 0.000003 0.000000 0.000000 -0.000033 0.000002 9 H 0.000638 0.000000 0.000000 0.000002 -0.000033 10 H -0.000068 -0.002278 0.000307 0.016054 -0.000036 11 H 0.000007 0.000048 -0.000002 0.000090 -0.000033 12 H 0.000720 -0.002283 0.000308 -0.000036 0.016076 13 H -0.000107 0.000048 -0.000002 -0.000033 0.000090 14 H -0.002128 0.000016 0.000001 -0.000025 0.001413 15 C -0.039755 0.005075 0.002910 0.205950 -0.033161 16 C 0.394475 0.005076 0.002910 -0.033155 0.205969 17 C 0.005391 0.368478 0.375526 0.245795 0.245783 18 H -0.001060 -0.000373 0.000103 -0.036934 0.002429 19 H 0.581351 -0.000373 0.000103 0.002429 -0.036932 20 H -0.000373 0.674666 -0.063810 -0.047590 -0.047592 21 H 0.000103 -0.063810 0.642105 -0.037328 -0.037325 22 O 0.002429 -0.047590 -0.037328 8.256500 -0.039994 23 O -0.036932 -0.047592 -0.037325 -0.039994 8.256459 Mulliken charges: 1 1 C -0.061264 2 C -0.061265 3 C -0.127205 4 C -0.184170 5 C -0.184210 6 C -0.127185 7 H 0.084133 8 H 0.071649 9 H 0.071645 10 H 0.102073 11 H 0.101908 12 H 0.102082 13 H 0.101895 14 H 0.084132 15 C 0.133398 16 C 0.133413 17 C 0.298024 18 H 0.126603 19 H 0.126606 20 H 0.108394 21 H 0.114246 22 O -0.507461 23 O -0.507438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010381 2 C 0.010383 3 C -0.043072 4 C 0.019811 5 C 0.019767 6 C -0.043052 15 C 0.260000 16 C 0.260019 17 C 0.520663 22 O -0.507461 23 O -0.507438 APT charges: 1 1 C -0.464114 2 C -0.464080 3 C -0.569661 4 C -0.794285 5 C -0.794272 6 C -0.569583 7 H 0.432068 8 H 0.561785 9 H 0.561785 10 H 0.296738 11 H 0.522772 12 H 0.296632 13 H 0.522779 14 H 0.432081 15 C -0.327760 16 C -0.327723 17 C -0.471644 18 H 0.486161 19 H 0.486137 20 H 0.283942 21 H 0.608887 22 O -0.354347 23 O -0.354298 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.097671 2 C 0.097704 3 C -0.137593 4 C 0.025225 5 C 0.025139 6 C -0.137502 15 C 0.158401 16 C 0.158414 17 C 0.421185 22 O -0.354347 23 O -0.354298 Electronic spatial extent (au): = 1390.8906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3153 Y= 0.0001 Z= -0.1883 Tot= 0.3673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8458 YY= -66.1938 ZZ= -61.7558 XY= -0.0002 XZ= -2.5566 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2473 YY= -1.5953 ZZ= 2.8427 XY= -0.0002 XZ= -2.5566 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.9593 YYY= 0.0003 ZZZ= -2.8199 XYY= 5.2249 XXY= 0.0015 XXZ= 1.5623 XZZ= -3.9992 YZZ= -0.0001 YYZ= -5.0489 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5819 YYYY= -455.3372 ZZZZ= -407.6883 XXXY= -0.0027 XXXZ= -19.1411 YYYX= 0.0018 YYYZ= -0.0005 ZZZX= 0.4885 ZZZY= -0.0015 XXYY= -253.8468 XXZZ= -216.7758 YYZZ= -138.1502 XXYZ= 0.0009 YYXZ= -3.4669 ZZXY= 0.0007 N-N= 6.604908150185D+02 E-N=-2.486074244671D+03 KE= 4.958257268352D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170991 29.026909 2 O -19.170977 29.026970 3 O -10.293955 15.890359 4 O -10.241725 15.883045 5 O -10.241198 15.894626 6 O -10.188629 15.892451 7 O -10.188602 15.885417 8 O -10.181053 15.883367 9 O -10.180857 15.890219 10 O -10.167194 15.876665 11 O -10.166682 15.886749 12 O -1.088435 2.285993 13 O -0.999714 2.769674 14 O -0.835473 1.397962 15 O -0.760650 1.682555 16 O -0.734297 1.502866 17 O -0.732524 1.519165 18 O -0.641240 1.904128 19 O -0.612158 1.613545 20 O -0.599322 1.546726 21 O -0.586963 1.404213 22 O -0.527030 1.245823 23 O -0.511011 1.103674 24 O -0.492960 1.045403 25 O -0.470111 1.361007 26 O -0.442571 1.028503 27 O -0.442276 1.604386 28 O -0.434755 1.689055 29 O -0.406850 1.393246 30 O -0.398967 1.217291 31 O -0.388254 1.806718 32 O -0.385520 1.218955 33 O -0.372027 1.430859 34 O -0.355902 1.379827 35 O -0.347435 2.473016 36 O -0.324311 1.478341 37 O -0.317191 1.404427 38 O -0.313354 1.765049 39 O -0.279621 1.501397 40 O -0.202999 1.350173 41 O -0.184412 1.752107 42 V -0.000125 1.510257 43 V 0.016877 1.635828 44 V 0.079955 0.955604 45 V 0.106798 1.045754 46 V 0.112834 1.987833 47 V 0.120733 0.961850 48 V 0.124773 1.536298 49 V 0.132491 1.341582 50 V 0.144043 1.250257 51 V 0.146274 1.258422 52 V 0.163721 1.905082 53 V 0.167998 1.657438 54 V 0.175340 1.300786 55 V 0.191467 1.265324 56 V 0.191892 1.980821 57 V 0.202975 1.232321 58 V 0.228318 1.227090 59 V 0.234973 1.165031 60 V 0.242117 1.420321 61 V 0.251722 1.456241 62 V 0.307996 1.686396 63 V 0.311948 1.501806 64 V 0.325858 1.921919 65 V 0.357149 2.532151 66 V 0.434522 1.964428 67 V 0.468993 1.784809 68 V 0.473215 1.808272 69 V 0.487149 1.666357 70 V 0.510555 2.002786 71 V 0.518356 2.011569 72 V 0.540522 1.915333 73 V 0.540746 2.450103 74 V 0.550556 1.925667 75 V 0.560528 2.261016 76 V 0.571389 2.152044 77 V 0.601663 2.269807 78 V 0.615177 1.931985 79 V 0.627918 2.010682 80 V 0.641160 2.477662 81 V 0.675458 2.494614 82 V 0.682928 2.501858 83 V 0.702093 2.455439 84 V 0.715231 2.454724 85 V 0.738841 2.561773 86 V 0.761456 2.378374 87 V 0.770365 2.348651 88 V 0.789631 2.627828 89 V 0.793607 2.416159 90 V 0.799766 2.402321 91 V 0.821834 2.505591 92 V 0.835234 2.558280 93 V 0.838115 2.622516 94 V 0.844195 2.264419 95 V 0.861944 2.492748 96 V 0.864665 2.537266 97 V 0.871799 2.744820 98 V 0.875092 2.429709 99 V 0.879758 2.381079 100 V 0.902909 2.612889 101 V 0.908214 2.562270 102 V 0.923110 2.463763 103 V 0.935562 2.570866 104 V 0.994005 2.320409 105 V 0.999751 2.223964 106 V 1.018475 2.823453 107 V 1.025796 2.281247 108 V 1.078319 3.045541 109 V 1.088646 2.880779 110 V 1.112940 2.425016 111 V 1.170704 2.973033 112 V 1.176375 2.644479 113 V 1.211801 2.394841 114 V 1.220036 2.442572 115 V 1.270446 2.581538 116 V 1.273064 2.518724 117 V 1.333406 2.569866 118 V 1.340156 2.760162 119 V 1.368286 2.510779 120 V 1.390682 2.545363 121 V 1.395717 2.529943 122 V 1.443954 2.763607 123 V 1.445309 2.543798 124 V 1.473186 2.642957 125 V 1.493639 2.868935 126 V 1.579795 2.700257 127 V 1.588777 2.664652 128 V 1.616196 2.790148 129 V 1.660911 2.818347 130 V 1.702096 2.723577 131 V 1.702607 2.851099 132 V 1.721556 2.904302 133 V 1.728098 2.815889 134 V 1.769988 3.030473 135 V 1.807118 3.092657 136 V 1.847085 3.126823 137 V 1.855535 3.082453 138 V 1.869977 3.156957 139 V 1.898865 3.153619 140 V 1.912811 3.300125 141 V 1.913913 3.392624 142 V 1.917498 3.379257 143 V 1.920852 3.235443 144 V 1.944717 3.121900 145 V 1.947659 3.280270 146 V 1.962096 3.301671 147 V 1.990305 3.120321 148 V 2.009527 3.305286 149 V 2.020489 3.181243 150 V 2.052904 3.357057 151 V 2.060672 3.367532 152 V 2.063109 3.248039 153 V 2.066985 3.310497 154 V 2.083371 3.405696 155 V 2.135304 3.449210 156 V 2.151602 3.292007 157 V 2.215369 3.392177 158 V 2.255052 3.431253 159 V 2.265850 3.392614 160 V 2.275672 3.643229 161 V 2.285580 3.217909 162 V 2.302944 3.566760 163 V 2.324674 3.643068 164 V 2.339954 3.614833 165 V 2.365284 3.543843 166 V 2.390392 3.689894 167 V 2.398190 3.364730 168 V 2.431393 3.501223 169 V 2.438128 3.602565 170 V 2.445475 3.719101 171 V 2.453031 3.622462 172 V 2.467654 3.630461 173 V 2.478287 3.672512 174 V 2.496011 3.727351 175 V 2.504733 3.547971 176 V 2.529595 3.698950 177 V 2.555570 3.697475 178 V 2.555748 3.766625 179 V 2.587240 3.715752 180 V 2.589133 3.842294 181 V 2.606468 3.754467 182 V 2.618825 3.874399 183 V 2.621344 3.940436 184 V 2.638393 3.862005 185 V 2.695918 3.896726 186 V 2.720158 3.783873 187 V 2.728786 3.993444 188 V 2.753723 4.063229 189 V 2.763127 4.143054 190 V 2.773754 4.092111 191 V 2.804506 4.050398 192 V 2.812594 4.056530 193 V 2.839254 4.440331 194 V 2.889934 4.200945 195 V 2.891899 4.131990 196 V 2.918217 4.199039 197 V 2.958998 4.314866 198 V 2.982186 4.287233 199 V 3.068731 4.546851 200 V 3.097434 4.626776 201 V 3.108418 4.908339 202 V 3.238824 4.934476 203 V 3.251711 4.767694 204 V 3.261278 5.016994 205 V 3.275640 5.054794 206 V 3.282337 5.016184 207 V 3.331366 5.082160 208 V 3.351922 5.038202 209 V 3.377285 5.029239 210 V 3.410739 5.006391 211 V 3.477581 5.272673 212 V 3.534781 5.151416 213 V 3.680659 5.934050 214 V 3.772119 5.721785 215 V 4.080106 10.862822 216 V 4.220022 10.060043 217 V 4.263232 10.555648 218 V 4.370242 10.220610 219 V 4.410519 9.977549 220 V 4.542967 10.359452 221 V 4.544822 10.031718 222 V 4.607646 10.336414 223 V 4.686427 10.274851 224 V 4.862177 10.619329 225 V 5.125813 11.863780 Total kinetic energy from orbitals= 4.958257268352D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 196.440 -0.006 177.341 -1.118 0.003 130.399 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 -0.018921167 0.018650683 0.000122506 2 6 -0.018908312 -0.018652487 0.000140587 3 6 0.019604860 -0.000583173 -0.006868886 4 6 0.000925477 0.008987660 0.012790850 5 6 0.000946245 -0.009006882 0.012814160 6 6 0.019610547 0.000610527 -0.006864339 7 1 -0.004564071 -0.000186455 0.000218140 8 1 0.000637093 0.000549244 -0.001838341 9 1 0.000640418 -0.000548135 -0.001836638 10 1 -0.008789848 -0.000368926 -0.003231070 11 1 0.004970714 -0.001840216 -0.004976694 12 1 -0.008800263 0.000367607 -0.003226128 13 1 0.004964902 0.001844019 -0.004977207 14 1 -0.004563660 0.000175337 0.000222216 15 6 0.001739117 0.021438114 0.021762007 16 6 0.001746109 -0.021426372 0.021764467 17 6 -0.020606429 0.000004849 -0.021305088 18 1 0.003233323 -0.005670277 -0.009288720 19 1 0.003231661 0.005662363 -0.009300360 20 1 0.007348962 0.000000647 -0.001531304 21 1 0.000888327 -0.000001366 0.008267160 22 8 0.007331216 -0.017416116 -0.001429136 23 8 0.007334779 0.017409358 -0.001428185 ------------------------------------------------------------------- Cartesian Forces: Max 0.021764467 RMS 0.010036318 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015164664 RMS 0.003630655 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 --- -0.04334 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00742 0.01349 0.01372 0.01481 0.01577 Eigenvalues --- 0.01849 0.01955 0.02288 0.02339 0.02501 Eigenvalues --- 0.02866 0.03065 0.03284 0.03285 0.03657 Eigenvalues --- 0.04098 0.04253 0.04690 0.04953 0.05230 Eigenvalues --- 0.05241 0.05361 0.05720 0.06133 0.06362 Eigenvalues --- 0.08172 0.08387 0.08749 0.09428 0.11134 Eigenvalues --- 0.11667 0.12073 0.12669 0.15414 0.16193 Eigenvalues --- 0.16878 0.18771 0.22950 0.23776 0.25410 Eigenvalues --- 0.25938 0.27436 0.28218 0.29699 0.30201 Eigenvalues --- 0.30833 0.31891 0.33113 0.33752 0.34975 Eigenvalues --- 0.34995 0.35869 0.35958 0.38580 0.38712 Eigenvalues --- 0.40533 0.40837 0.43174 Eigenvectors required to have negative eigenvalues: R8 R16 D77 D79 R19 1 -0.55284 -0.55266 -0.18553 0.18553 0.13844 D83 D86 D75 D73 D14 1 0.13787 -0.13784 -0.11668 0.11666 -0.11487 RFO step: Lambda0=4.219637142D-03 Lambda=-1.42625333D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.03213931 RMS(Int)= 0.00051857 Iteration 2 RMS(Cart)= 0.00053861 RMS(Int)= 0.00021871 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65759 -0.01392 0.00000 -0.00269 -0.00321 2.65437 R2 2.62790 0.01516 0.00000 -0.00325 -0.00350 2.62440 R3 2.05102 0.00115 0.00000 0.00261 0.00261 2.05363 R4 2.62795 0.01516 0.00000 -0.00327 -0.00352 2.62443 R5 2.05100 0.00116 0.00000 0.00262 0.00262 2.05362 R6 2.84866 0.00288 0.00000 0.00806 0.00818 2.85684 R7 2.05904 -0.00087 0.00000 -0.00175 -0.00175 2.05729 R8 4.05221 0.00089 0.00000 0.17389 0.17406 4.22627 R9 2.91201 0.00323 0.00000 0.02042 0.02034 2.93235 R10 2.09493 -0.00778 0.00000 -0.01726 -0.01711 2.07782 R11 2.09784 -0.00724 0.00000 -0.01596 -0.01596 2.08188 R12 2.84862 0.00288 0.00000 0.00808 0.00820 2.85681 R13 2.09495 -0.00778 0.00000 -0.01728 -0.01713 2.07783 R14 2.09783 -0.00724 0.00000 -0.01595 -0.01595 2.08188 R15 2.05900 -0.00086 0.00000 -0.00173 -0.00173 2.05727 R16 4.05285 0.00090 0.00000 0.17386 0.17403 4.22689 R17 4.29224 0.00201 0.00000 0.05692 0.05699 4.34923 R18 4.29126 0.00202 0.00000 0.05702 0.05708 4.34834 R19 2.64725 0.00395 0.00000 -0.01715 -0.01660 2.63065 R20 2.02851 0.00198 0.00000 0.00326 0.00326 2.03178 R21 2.66905 -0.00840 0.00000 -0.02626 -0.02646 2.64259 R22 2.02846 0.00199 0.00000 0.00329 0.00329 2.03175 R23 2.66898 -0.00839 0.00000 -0.02624 -0.02644 2.64255 R24 2.07410 -0.00216 0.00000 -0.00072 -0.00099 2.07311 R25 2.07528 -0.00177 0.00000 0.00064 0.00064 2.07592 R26 2.74458 -0.01297 0.00000 -0.03727 -0.03731 2.70727 R27 2.74460 -0.01297 0.00000 -0.03726 -0.03731 2.70729 A1 2.05854 -0.00018 0.00000 0.00588 0.00565 2.06419 A2 2.09697 -0.00006 0.00000 -0.00190 -0.00205 2.09492 A3 2.11452 -0.00012 0.00000 -0.00872 -0.00880 2.10572 A4 2.05845 -0.00018 0.00000 0.00591 0.00568 2.06412 A5 2.09701 -0.00006 0.00000 -0.00192 -0.00207 2.09493 A6 2.11456 -0.00012 0.00000 -0.00873 -0.00881 2.10576 A7 2.09766 -0.00057 0.00000 0.00014 0.00065 2.09831 A8 2.10631 -0.00134 0.00000 -0.01285 -0.01328 2.09303 A9 1.66906 0.00669 0.00000 0.03218 0.03195 1.70101 A10 2.00360 0.00028 0.00000 0.01051 0.01046 2.01407 A11 1.69721 -0.00308 0.00000 -0.03408 -0.03414 1.66307 A12 1.71104 0.00004 0.00000 0.00543 0.00595 1.71700 A13 1.96881 -0.00113 0.00000 -0.00093 -0.00129 1.96752 A14 1.91824 -0.00007 0.00000 0.00343 0.00381 1.92205 A15 1.88373 0.00027 0.00000 -0.00568 -0.00572 1.87801 A16 1.93013 0.00091 0.00000 0.00747 0.00729 1.93742 A17 1.91231 0.00043 0.00000 -0.00307 -0.00279 1.90952 A18 1.84597 -0.00037 0.00000 -0.00165 -0.00178 1.84420 A19 1.96890 -0.00115 0.00000 -0.00099 -0.00136 1.96754 A20 1.93012 0.00092 0.00000 0.00749 0.00731 1.93743 A21 1.91231 0.00043 0.00000 -0.00306 -0.00279 1.90953 A22 1.91817 -0.00006 0.00000 0.00345 0.00383 1.92200 A23 1.88378 0.00028 0.00000 -0.00567 -0.00570 1.87808 A24 1.84592 -0.00038 0.00000 -0.00164 -0.00176 1.84415 A25 2.09773 -0.00056 0.00000 0.00016 0.00068 2.09841 A26 2.10634 -0.00134 0.00000 -0.01286 -0.01330 2.09304 A27 1.66895 0.00668 0.00000 0.03219 0.03195 1.70091 A28 2.00367 0.00028 0.00000 0.01048 0.01043 2.01410 A29 1.69692 -0.00308 0.00000 -0.03404 -0.03411 1.66281 A30 1.71103 0.00004 0.00000 0.00546 0.00599 1.71702 A31 2.14642 -0.00057 0.00000 0.00471 0.00483 2.15125 A32 2.14688 -0.00057 0.00000 0.00466 0.00479 2.15167 A33 1.88094 -0.00065 0.00000 -0.00872 -0.00867 1.87227 A34 1.53293 0.00296 0.00000 0.00523 0.00452 1.53745 A35 1.79130 0.00529 0.00000 0.01981 0.01965 1.81095 A36 2.30112 -0.00516 0.00000 -0.03941 -0.03920 2.26192 A37 1.90598 -0.00241 0.00000 -0.00169 -0.00184 1.90414 A38 1.94095 0.00405 0.00000 0.03588 0.03578 1.97673 A39 1.88082 -0.00065 0.00000 -0.00872 -0.00867 1.87215 A40 1.53272 0.00297 0.00000 0.00526 0.00456 1.53727 A41 1.79129 0.00529 0.00000 0.01981 0.01965 1.81094 A42 2.30124 -0.00516 0.00000 -0.03943 -0.03922 2.26202 A43 1.90600 -0.00240 0.00000 -0.00168 -0.00183 1.90417 A44 1.94101 0.00405 0.00000 0.03587 0.03577 1.97678 A45 2.02284 -0.00533 0.00000 -0.05783 -0.05763 1.96521 A46 1.89789 -0.00032 0.00000 0.00801 0.00777 1.90566 A47 1.89786 -0.00032 0.00000 0.00801 0.00778 1.90564 A48 1.88854 0.00122 0.00000 0.01826 0.01790 1.90644 A49 1.88854 0.00122 0.00000 0.01826 0.01789 1.90643 A50 1.86180 0.00434 0.00000 0.01030 0.01036 1.87216 A51 1.07248 -0.00019 0.00000 -0.00558 -0.00578 1.06670 A52 1.81222 -0.00012 0.00000 -0.00157 -0.00158 1.81064 A53 1.81204 -0.00012 0.00000 -0.00154 -0.00156 1.81048 A54 1.87450 0.00019 0.00000 -0.00416 -0.00416 1.87034 A55 1.87451 0.00019 0.00000 -0.00418 -0.00417 1.87034 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D2 2.96999 -0.00231 0.00000 -0.03150 -0.03178 2.93821 D3 -2.97002 0.00231 0.00000 0.03149 0.03178 -2.93824 D4 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D5 0.61583 0.00368 0.00000 -0.00859 -0.00840 0.60742 D6 -2.95434 -0.00063 0.00000 -0.01207 -0.01175 -2.96609 D7 -1.15993 0.00332 0.00000 0.01169 0.01201 -1.14792 D8 -2.69913 0.00135 0.00000 -0.03970 -0.03969 -2.73882 D9 0.01389 -0.00296 0.00000 -0.04318 -0.04303 -0.02914 D10 1.80830 0.00099 0.00000 -0.01942 -0.01927 1.78903 D11 -0.61610 -0.00368 0.00000 0.00863 0.00845 -0.60765 D12 2.95454 0.00063 0.00000 0.01202 0.01171 2.96624 D13 1.16006 -0.00333 0.00000 -0.01170 -0.01201 1.14804 D14 2.69893 -0.00135 0.00000 0.03973 0.03972 2.73865 D15 -0.01362 0.00296 0.00000 0.04312 0.04298 0.02936 D16 -1.80810 -0.00100 0.00000 0.01941 0.01926 -1.78884 D17 0.58711 0.00320 0.00000 -0.01046 -0.01028 0.57683 D18 2.74986 0.00352 0.00000 0.00117 0.00118 2.75104 D19 -1.52808 0.00319 0.00000 -0.00212 -0.00208 -1.53016 D20 -2.95957 -0.00123 0.00000 -0.01899 -0.01885 -2.97842 D21 -0.79682 -0.00091 0.00000 -0.00736 -0.00739 -0.80422 D22 1.20842 -0.00124 0.00000 -0.01065 -0.01065 1.19777 D23 -1.17316 -0.00266 0.00000 -0.02751 -0.02709 -1.20025 D24 0.98958 -0.00234 0.00000 -0.01588 -0.01563 0.97395 D25 2.99483 -0.00267 0.00000 -0.01917 -0.01889 2.97594 D26 -1.01692 0.00253 0.00000 0.01782 0.01758 -0.99934 D27 1.31384 -0.00201 0.00000 -0.02482 -0.02488 1.28896 D28 -3.02759 0.00306 0.00000 0.01408 0.01415 -3.01344 D29 1.10290 0.00275 0.00000 0.01811 0.01772 1.12062 D30 -2.84953 -0.00179 0.00000 -0.02453 -0.02474 -2.87427 D31 -0.90777 0.00328 0.00000 0.01437 0.01429 -0.89348 D32 3.13479 0.00237 0.00000 0.02259 0.02226 -3.12613 D33 -0.81763 -0.00217 0.00000 -0.02006 -0.02020 -0.83783 D34 1.12412 0.00290 0.00000 0.01885 0.01884 1.14296 D35 -0.00041 0.00000 0.00000 0.00002 0.00002 -0.00038 D36 2.15572 -0.00023 0.00000 0.00945 0.00960 2.16532 D37 -2.09940 0.00010 0.00000 0.00999 0.01004 -2.08936 D38 -2.15658 0.00023 0.00000 -0.00941 -0.00956 -2.16614 D39 -0.00045 0.00000 0.00000 0.00002 0.00002 -0.00043 D40 2.02762 0.00033 0.00000 0.00055 0.00045 2.02807 D41 2.09847 -0.00010 0.00000 -0.00992 -0.00997 2.08850 D42 -2.02859 -0.00033 0.00000 -0.00049 -0.00039 -2.02898 D43 -0.00053 0.00000 0.00000 0.00004 0.00004 -0.00048 D44 -1.72157 0.00029 0.00000 -0.02623 -0.02625 -1.74783 D45 0.46352 -0.00056 0.00000 -0.01968 -0.01993 0.44358 D46 2.53247 0.00021 0.00000 -0.02036 -0.02046 2.51201 D47 -0.58643 -0.00320 0.00000 0.01041 0.01022 -0.57621 D48 2.95982 0.00123 0.00000 0.01901 0.01887 2.97869 D49 1.17355 0.00267 0.00000 0.02749 0.02706 1.20062 D50 -2.74916 -0.00352 0.00000 -0.00122 -0.00123 -2.75039 D51 0.79709 0.00091 0.00000 0.00739 0.00742 0.80451 D52 -0.98918 0.00234 0.00000 0.01587 0.01561 -0.97357 D53 1.52886 -0.00319 0.00000 0.00203 0.00200 1.53085 D54 -1.20808 0.00124 0.00000 0.01064 0.01064 -1.19744 D55 -2.99435 0.00267 0.00000 0.01912 0.01884 -2.97551 D56 -0.46304 0.00056 0.00000 0.01968 0.01994 -0.44310 D57 1.72210 -0.00030 0.00000 0.02618 0.02620 1.74830 D58 -2.53196 -0.00021 0.00000 0.02035 0.02044 -2.51152 D59 1.01686 -0.00253 0.00000 -0.01780 -0.01755 0.99930 D60 -1.31391 0.00201 0.00000 0.02484 0.02490 -1.28901 D61 3.02751 -0.00305 0.00000 -0.01406 -0.01413 3.01338 D62 -1.10295 -0.00275 0.00000 -0.01812 -0.01772 -1.12068 D63 2.84946 0.00178 0.00000 0.02453 0.02474 2.87420 D64 0.90769 -0.00328 0.00000 -0.01438 -0.01429 0.89340 D65 -3.13485 -0.00237 0.00000 -0.02258 -0.02225 3.12608 D66 0.81756 0.00217 0.00000 0.02007 0.02021 0.83777 D67 -1.12421 -0.00290 0.00000 -0.01884 -0.01882 -1.14303 D68 -0.50834 0.00085 0.00000 0.02443 0.02456 -0.48378 D69 1.20911 0.00074 0.00000 0.02252 0.02262 1.23173 D70 0.50816 -0.00085 0.00000 -0.02444 -0.02457 0.48359 D71 -1.20960 -0.00074 0.00000 -0.02249 -0.02259 -1.23219 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 1.80626 0.00083 0.00000 -0.02256 -0.02223 1.78403 D74 -1.93347 -0.00467 0.00000 -0.01789 -0.01763 -1.95111 D75 -1.80659 -0.00083 0.00000 0.02260 0.02227 -1.78433 D76 -0.00035 0.00000 0.00000 0.00005 0.00005 -0.00030 D77 2.54311 -0.00551 0.00000 0.00472 0.00464 2.54775 D78 1.93356 0.00467 0.00000 0.01787 0.01761 1.95117 D79 -2.54338 0.00551 0.00000 -0.00468 -0.00461 -2.54799 D80 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 D81 1.95619 0.00004 0.00000 -0.01365 -0.01363 1.94256 D82 -0.03627 -0.00081 0.00000 -0.01265 -0.01256 -0.04883 D83 -2.71083 0.00639 0.00000 0.00868 0.00894 -2.70189 D84 -1.95618 -0.00004 0.00000 0.01367 0.01365 -1.94253 D85 0.03615 0.00081 0.00000 0.01266 0.01258 0.04873 D86 2.71106 -0.00638 0.00000 -0.00869 -0.00895 2.70211 D87 2.58752 0.00012 0.00000 0.00314 0.00324 2.59076 D88 -2.58752 -0.00012 0.00000 -0.00315 -0.00325 -2.59077 D89 0.45636 0.00252 0.00000 0.01358 0.01373 0.47009 D90 1.56450 0.00228 0.00000 0.00729 0.00724 1.57175 D91 -1.56452 -0.00228 0.00000 -0.00730 -0.00725 -1.57178 D92 -0.45638 -0.00252 0.00000 -0.01359 -0.01374 -0.47012 D93 -1.98671 -0.00029 0.00000 0.00147 0.00156 -1.98515 D94 2.08574 0.00575 0.00000 0.05606 0.05638 2.14212 D95 0.05731 0.00150 0.00000 0.02046 0.02049 0.07780 D96 1.98677 0.00029 0.00000 -0.00148 -0.00157 1.98520 D97 -2.08570 -0.00575 0.00000 -0.05607 -0.05639 -2.14209 D98 -0.05727 -0.00149 0.00000 -0.02047 -0.02050 -0.07777 Item Value Threshold Converged? Maximum Force 0.015165 0.000450 NO RMS Force 0.003631 0.000300 NO Maximum Displacement 0.122173 0.001800 NO RMS Displacement 0.032140 0.001200 NO Predicted change in Energy=-5.076644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072867 -0.702208 -0.677506 2 6 0 -2.072760 0.702427 -0.677469 3 6 0 -1.134496 1.360007 0.107376 4 6 0 -0.709411 0.775762 1.435317 5 6 0 -0.709275 -0.775973 1.435159 6 6 0 -1.134757 -1.360043 0.107285 7 1 0 -0.999409 2.435470 0.005732 8 1 0 -2.657550 1.246362 -1.414447 9 1 0 -2.657779 -1.246001 -1.414498 10 1 0 0.275549 1.169966 1.724158 11 1 0 -1.412354 1.141695 2.200607 12 1 0 0.275882 -1.170072 1.723493 13 1 0 -1.411785 -1.142191 2.200712 14 1 0 -0.999775 -2.435494 0.005450 15 6 0 0.689643 0.696109 -1.003235 16 6 0 0.689680 -0.695972 -1.003384 17 6 0 2.384110 -0.000051 0.351176 18 1 0 0.418554 1.381503 -1.786010 19 1 0 0.418417 -1.381285 -1.786152 20 1 0 2.236681 -0.000155 1.438268 21 1 0 3.445824 -0.000040 0.069170 22 8 0 1.746732 1.153609 -0.210279 23 8 0 1.746713 -1.153618 -0.210482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404634 0.000000 3 C 2.397772 1.388788 0.000000 4 C 2.916750 2.515545 1.511777 0.000000 5 C 2.515587 2.916840 2.550731 1.551734 0.000000 6 C 1.388775 2.397805 2.720050 2.550735 1.511761 7 H 3.385874 2.149950 1.088669 2.209625 3.527152 8 H 2.163761 1.086729 2.156050 3.483944 4.000734 9 H 1.086734 2.163753 3.380498 4.000638 3.483983 10 H 3.845528 3.391308 2.153678 1.099533 2.200017 11 H 3.481349 2.985368 2.122848 1.101683 2.181211 12 H 3.391212 3.845386 3.316972 2.200026 1.099539 13 H 2.985759 3.481872 3.274132 2.181215 1.101684 14 H 2.149938 3.385885 3.799259 3.527179 2.209631 15 C 3.113334 2.781552 2.236448 2.812513 3.173289 16 C 2.781708 3.113329 2.964533 3.173440 2.812466 17 C 4.627726 4.627664 3.780183 3.368548 3.368397 18 H 3.431881 2.810098 2.448946 3.466436 4.037651 19 H 2.810114 3.431763 3.675823 4.037662 3.466257 20 H 4.851967 4.851933 3.871196 3.046558 3.046401 21 H 5.613066 5.612994 4.778129 4.442319 4.442166 22 O 4.272200 3.874319 2.906024 2.980502 3.530258 23 O 3.874412 4.272160 3.836757 3.530397 2.980373 6 7 8 9 10 6 C 0.000000 7 H 3.799283 0.000000 8 H 3.380520 2.486024 0.000000 9 H 2.156021 4.280241 2.492363 0.000000 10 H 3.317256 2.485962 4.296481 4.928740 0.000000 11 H 3.273798 2.581057 3.824930 4.507900 1.754087 12 H 2.153630 4.192493 4.928575 4.296408 2.340038 13 H 2.122885 4.217540 4.508491 3.825314 2.901770 14 H 1.088662 4.870963 4.280232 2.485985 4.192822 15 C 2.964701 2.626077 3.416953 3.891806 2.799052 16 C 2.236771 3.698278 3.891733 3.417167 3.330573 17 C 3.780407 4.183215 5.485372 5.485493 2.774896 18 H 3.676059 2.516307 3.101408 4.062710 3.519444 19 H 2.449062 4.448449 4.062545 3.101518 4.341841 20 H 3.871357 4.296127 5.800456 5.800530 2.301512 21 H 4.778366 5.069105 6.403578 6.403722 3.762784 22 O 3.836961 3.038275 4.566872 5.158293 2.430369 23 O 2.906278 4.524321 5.158194 4.567027 3.362469 11 12 13 14 15 11 H 0.000000 12 H 2.902076 0.000000 13 H 2.283885 1.754062 0.000000 14 H 4.217252 2.486015 2.581000 0.000000 15 C 3.857660 3.329997 4.249779 3.698448 0.000000 16 C 4.249839 2.798546 3.857654 2.626393 1.392081 17 C 4.374599 2.774315 4.374252 4.183489 2.278220 18 H 4.393501 4.341371 5.060941 4.448646 1.075170 19 H 5.060771 3.518884 4.393392 2.516439 2.236536 20 H 3.898774 2.301041 3.898316 4.296335 2.973055 21 H 5.426645 3.762219 5.426264 5.069403 3.038291 22 O 3.973957 3.361899 4.589096 4.524544 1.398400 23 O 4.589282 2.429788 3.973675 3.038590 2.273179 16 17 18 19 20 16 C 0.000000 17 C 2.278208 0.000000 18 H 2.236496 3.215535 0.000000 19 H 1.075158 3.215576 2.762788 0.000000 20 H 2.973053 1.097044 3.951018 3.951012 0.000000 21 H 3.038260 1.098528 3.809819 3.809889 1.826597 22 O 2.273175 1.432625 2.073384 3.267030 2.070974 23 O 1.398375 1.432637 3.266976 2.073389 2.070971 21 22 23 21 H 0.000000 22 O 2.072659 0.000000 23 O 2.072661 2.307227 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 2.068755 0.702197 -0.707181 2 6 0 2.068652 -0.702438 -0.707111 3 6 0 1.141481 -1.360002 0.090822 4 6 0 0.735049 -0.775728 1.424578 5 6 0 0.734907 0.776006 1.424387 6 6 0 1.141735 1.360048 0.090667 7 1 0 1.004985 -2.435467 -0.008895 8 1 0 2.643055 -1.246389 -1.452201 9 1 0 2.643279 1.245974 -1.452311 10 1 0 -0.245765 -1.169928 1.727205 11 1 0 1.448650 -1.141643 2.179949 12 1 0 -0.246112 1.170110 1.726492 13 1 0 1.448077 1.142243 2.180011 14 1 0 1.005337 2.435496 -0.009290 15 6 0 -0.698046 -0.696132 -0.994127 16 6 0 -0.698088 0.695949 -0.994307 17 6 0 -2.373365 0.000056 0.383885 18 1 0 -0.437953 -1.381543 -1.780610 19 1 0 -0.437825 1.381245 -1.780816 20 1 0 -2.210714 0.000184 1.468804 21 1 0 -3.438927 0.000036 0.116788 22 8 0 -1.743916 -1.153617 -0.186423 23 8 0 -1.743905 1.153610 -0.186677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9071325 1.0594203 0.9900947 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3717301771 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= 225 RedAO= T EigKep= 8.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000012 -0.006064 -0.000001 Ang= 0.69 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=329173426. 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) = -500.504732065 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 -0.008188929 0.005896028 0.001098053 2 6 -0.008183294 -0.005897763 0.001103470 3 6 0.008422823 -0.000401296 -0.003583961 4 6 -0.000186791 0.002786642 0.004851845 5 6 -0.000180533 -0.002794723 0.004861407 6 6 0.008427706 0.000412510 -0.003583884 7 1 -0.002393721 0.000081337 0.000485141 8 1 0.000664887 0.000149442 -0.000991997 9 1 0.000666314 -0.000149178 -0.000991563 10 1 -0.003348927 0.000516743 -0.001850571 11 1 0.001565151 -0.000606344 -0.001512959 12 1 -0.003353821 -0.000517667 -0.001847938 13 1 0.001561752 0.000608276 -0.001514191 14 1 -0.002394075 -0.000084996 0.000487369 15 6 -0.000591645 0.009504241 0.008758603 16 6 -0.000591556 -0.009500906 0.008759467 17 6 -0.007000242 0.000001853 -0.007646924 18 1 0.001432542 -0.002889242 -0.004090910 19 1 0.001433358 0.002887176 -0.004095297 20 1 0.003873461 0.000000289 0.000274641 21 1 0.000489375 -0.000000548 0.003697458 22 8 0.003937523 -0.005644397 -0.001333390 23 8 0.003938642 0.005642523 -0.001333868 ------------------------------------------------------------------- Cartesian Forces: Max 0.009504241 RMS 0.004020727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005600352 RMS 0.001382415 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 --- -0.04196 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01361 0.01372 0.01481 0.01571 Eigenvalues --- 0.01812 0.01955 0.02287 0.02332 0.02500 Eigenvalues --- 0.02862 0.03065 0.03284 0.03284 0.03657 Eigenvalues --- 0.04077 0.04251 0.04689 0.04964 0.05228 Eigenvalues --- 0.05242 0.05359 0.05574 0.06133 0.06361 Eigenvalues --- 0.08170 0.08344 0.08767 0.09376 0.11128 Eigenvalues --- 0.11661 0.12065 0.12665 0.15412 0.16197 Eigenvalues --- 0.16875 0.18782 0.22947 0.23773 0.25404 Eigenvalues --- 0.25929 0.27434 0.28214 0.29685 0.30201 Eigenvalues --- 0.30817 0.31889 0.33144 0.33765 0.34975 Eigenvalues --- 0.34996 0.35868 0.35958 0.38580 0.38712 Eigenvalues --- 0.40529 0.40836 0.43119 Eigenvectors required to have negative eigenvalues: R8 R16 D77 D79 D83 1 -0.55635 -0.55619 -0.18167 0.18167 0.14242 D86 R19 D75 D73 D14 1 -0.14240 0.13466 -0.11339 0.11337 -0.11041 RFO step: Lambda0=6.975845402D-04 Lambda=-3.61553556D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02707550 RMS(Int)= 0.00035367 Iteration 2 RMS(Cart)= 0.00034719 RMS(Int)= 0.00016618 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65437 -0.00452 0.00000 0.00327 0.00301 2.65738 R2 2.62440 0.00560 0.00000 -0.00438 -0.00451 2.61989 R3 2.05363 0.00039 0.00000 0.00139 0.00139 2.05502 R4 2.62443 0.00560 0.00000 -0.00440 -0.00453 2.61990 R5 2.05362 0.00039 0.00000 0.00139 0.00139 2.05502 R6 2.85684 0.00117 0.00000 0.00487 0.00491 2.86175 R7 2.05729 -0.00026 0.00000 -0.00061 -0.00061 2.05668 R8 4.22627 0.00088 0.00000 0.12406 0.12419 4.35047 R9 2.93235 0.00126 0.00000 0.01149 0.01142 2.94377 R10 2.07782 -0.00233 0.00000 -0.00870 -0.00870 2.06911 R11 2.08188 -0.00225 0.00000 -0.00711 -0.00711 2.07477 R12 2.85681 0.00117 0.00000 0.00489 0.00492 2.86174 R13 2.07783 -0.00233 0.00000 -0.00871 -0.00871 2.06912 R14 2.08188 -0.00225 0.00000 -0.00711 -0.00711 2.07477 R15 2.05727 -0.00026 0.00000 -0.00060 -0.00060 2.05668 R16 4.22689 0.00089 0.00000 0.12384 0.12398 4.35086 R17 4.34923 0.00150 0.00000 0.07074 0.07074 4.41996 R18 4.34834 0.00151 0.00000 0.07100 0.07099 4.41933 R19 2.63065 0.00233 0.00000 -0.00762 -0.00721 2.62344 R20 2.03178 0.00078 0.00000 0.00257 0.00257 2.03435 R21 2.64259 -0.00209 0.00000 -0.01134 -0.01133 2.63126 R22 2.03175 0.00078 0.00000 0.00259 0.00259 2.03435 R23 2.64255 -0.00209 0.00000 -0.01131 -0.01130 2.63124 R24 2.07311 -0.00053 0.00000 0.00221 0.00207 2.07518 R25 2.07592 -0.00048 0.00000 0.00040 0.00040 2.07632 R26 2.70727 -0.00386 0.00000 -0.01442 -0.01452 2.69275 R27 2.70729 -0.00386 0.00000 -0.01443 -0.01453 2.69276 A1 2.06419 -0.00013 0.00000 0.00328 0.00317 2.06735 A2 2.09492 0.00001 0.00000 -0.00321 -0.00347 2.09144 A3 2.10572 -0.00009 0.00000 -0.00654 -0.00676 2.09897 A4 2.06412 -0.00013 0.00000 0.00332 0.00320 2.06732 A5 2.09493 0.00001 0.00000 -0.00322 -0.00349 2.09145 A6 2.10576 -0.00009 0.00000 -0.00656 -0.00677 2.09899 A7 2.09831 -0.00032 0.00000 0.00063 0.00086 2.09917 A8 2.09303 -0.00068 0.00000 -0.01189 -0.01233 2.08070 A9 1.70101 0.00289 0.00000 0.02301 0.02289 1.72390 A10 2.01407 0.00022 0.00000 0.00491 0.00501 2.01908 A11 1.66307 -0.00129 0.00000 -0.02506 -0.02503 1.63804 A12 1.71700 0.00019 0.00000 0.01665 0.01687 1.73387 A13 1.96752 -0.00038 0.00000 -0.00015 -0.00033 1.96719 A14 1.92205 0.00002 0.00000 -0.00782 -0.00759 1.91447 A15 1.87801 0.00005 0.00000 -0.00054 -0.00057 1.87744 A16 1.93742 0.00029 0.00000 0.01060 0.01047 1.94789 A17 1.90952 0.00016 0.00000 -0.00216 -0.00201 1.90752 A18 1.84420 -0.00013 0.00000 -0.00027 -0.00032 1.84387 A19 1.96754 -0.00038 0.00000 -0.00018 -0.00036 1.96718 A20 1.93743 0.00029 0.00000 0.01061 0.01048 1.94791 A21 1.90953 0.00016 0.00000 -0.00216 -0.00201 1.90752 A22 1.92200 0.00002 0.00000 -0.00781 -0.00758 1.91442 A23 1.87808 0.00005 0.00000 -0.00055 -0.00058 1.87750 A24 1.84415 -0.00013 0.00000 -0.00024 -0.00029 1.84386 A25 2.09841 -0.00032 0.00000 0.00061 0.00084 2.09925 A26 2.09304 -0.00068 0.00000 -0.01191 -0.01234 2.08070 A27 1.70091 0.00289 0.00000 0.02306 0.02293 1.72384 A28 2.01410 0.00021 0.00000 0.00488 0.00498 2.01908 A29 1.66281 -0.00129 0.00000 -0.02497 -0.02494 1.63787 A30 1.71702 0.00019 0.00000 0.01668 0.01691 1.73393 A31 2.15125 0.00004 0.00000 0.00473 0.00452 2.15578 A32 2.15167 0.00003 0.00000 0.00461 0.00441 2.15607 A33 1.87227 -0.00033 0.00000 -0.00642 -0.00640 1.86587 A34 1.53745 0.00138 0.00000 0.00818 0.00767 1.54511 A35 1.81095 0.00227 0.00000 0.03087 0.03079 1.84175 A36 2.26192 -0.00235 0.00000 -0.03741 -0.03723 2.22469 A37 1.90414 -0.00093 0.00000 -0.00067 -0.00091 1.90323 A38 1.97673 0.00165 0.00000 0.02269 0.02222 1.99895 A39 1.87215 -0.00033 0.00000 -0.00637 -0.00636 1.86579 A40 1.53727 0.00138 0.00000 0.00828 0.00777 1.54504 A41 1.81094 0.00227 0.00000 0.03088 0.03081 1.84174 A42 2.26202 -0.00235 0.00000 -0.03746 -0.03728 2.22474 A43 1.90417 -0.00093 0.00000 -0.00069 -0.00093 1.90324 A44 1.97678 0.00165 0.00000 0.02267 0.02219 1.99898 A45 1.96521 -0.00218 0.00000 -0.04355 -0.04352 1.92169 A46 1.90566 -0.00010 0.00000 0.01099 0.01105 1.91671 A47 1.90564 -0.00010 0.00000 0.01100 0.01106 1.91670 A48 1.90644 0.00050 0.00000 0.01034 0.01026 1.91670 A49 1.90643 0.00050 0.00000 0.01034 0.01026 1.91669 A50 1.87216 0.00157 0.00000 0.00299 0.00264 1.87481 A51 1.06670 -0.00022 0.00000 -0.00685 -0.00695 1.05975 A52 1.81064 -0.00016 0.00000 -0.00346 -0.00344 1.80720 A53 1.81048 -0.00016 0.00000 -0.00341 -0.00340 1.80708 A54 1.87034 0.00011 0.00000 -0.00280 -0.00296 1.86739 A55 1.87034 0.00010 0.00000 -0.00281 -0.00296 1.86738 D1 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D2 2.93821 -0.00116 0.00000 -0.03612 -0.03628 2.90193 D3 -2.93824 0.00116 0.00000 0.03610 0.03626 -2.90198 D4 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D5 0.60742 0.00161 0.00000 -0.00661 -0.00650 0.60092 D6 -2.96609 -0.00042 0.00000 -0.02238 -0.02209 -2.98817 D7 -1.14792 0.00142 0.00000 0.00854 0.00866 -1.13926 D8 -2.73882 0.00045 0.00000 -0.04256 -0.04254 -2.78136 D9 -0.02914 -0.00158 0.00000 -0.05832 -0.05813 -0.08728 D10 1.78903 0.00027 0.00000 -0.02740 -0.02739 1.76164 D11 -0.60765 -0.00161 0.00000 0.00672 0.00660 -0.60104 D12 2.96624 0.00042 0.00000 0.02230 0.02200 2.98825 D13 1.14804 -0.00142 0.00000 -0.00856 -0.00867 1.13937 D14 2.73865 -0.00045 0.00000 0.04263 0.04262 2.78127 D15 0.02936 0.00157 0.00000 0.05821 0.05802 0.08737 D16 -1.78884 -0.00027 0.00000 0.02735 0.02734 -1.76150 D17 0.57683 0.00144 0.00000 -0.00754 -0.00742 0.56941 D18 2.75104 0.00157 0.00000 0.00028 0.00026 2.75130 D19 -1.53016 0.00145 0.00000 -0.00438 -0.00433 -1.53450 D20 -2.97842 -0.00070 0.00000 -0.02638 -0.02638 -3.00480 D21 -0.80422 -0.00058 0.00000 -0.01857 -0.01870 -0.82291 D22 1.19777 -0.00070 0.00000 -0.02323 -0.02329 1.17448 D23 -1.20025 -0.00110 0.00000 -0.01937 -0.01916 -1.21941 D24 0.97395 -0.00097 0.00000 -0.01155 -0.01148 0.96247 D25 2.97594 -0.00109 0.00000 -0.01621 -0.01607 2.95987 D26 -0.99934 0.00105 0.00000 0.01184 0.01171 -0.98763 D27 1.28896 -0.00102 0.00000 -0.02657 -0.02660 1.26235 D28 -3.01344 0.00119 0.00000 0.00108 0.00117 -3.01227 D29 1.12062 0.00099 0.00000 0.01156 0.01133 1.13195 D30 -2.87427 -0.00107 0.00000 -0.02685 -0.02699 -2.90126 D31 -0.89348 0.00114 0.00000 0.00079 0.00079 -0.89270 D32 -3.12613 0.00098 0.00000 0.01426 0.01393 -3.11220 D33 -0.83783 -0.00109 0.00000 -0.02415 -0.02439 -0.86222 D34 1.14296 0.00112 0.00000 0.00350 0.00338 1.14634 D35 -0.00038 0.00000 0.00000 0.00011 0.00011 -0.00027 D36 2.16532 -0.00003 0.00000 -0.00219 -0.00211 2.16321 D37 -2.08936 0.00008 0.00000 0.00240 0.00244 -2.08692 D38 -2.16614 0.00003 0.00000 0.00241 0.00233 -2.16381 D39 -0.00043 0.00000 0.00000 0.00011 0.00010 -0.00033 D40 2.02807 0.00010 0.00000 0.00469 0.00465 2.03272 D41 2.08850 -0.00008 0.00000 -0.00214 -0.00218 2.08631 D42 -2.02898 -0.00010 0.00000 -0.00444 -0.00441 -2.03339 D43 -0.00048 0.00000 0.00000 0.00014 0.00014 -0.00034 D44 -1.74783 -0.00022 0.00000 -0.02841 -0.02844 -1.77627 D45 0.44358 -0.00048 0.00000 -0.02666 -0.02688 0.41670 D46 2.51201 -0.00021 0.00000 -0.02380 -0.02391 2.48811 D47 -0.57621 -0.00145 0.00000 0.00734 0.00722 -0.56898 D48 2.97869 0.00070 0.00000 0.02636 0.02635 3.00504 D49 1.20062 0.00109 0.00000 0.01926 0.01906 1.21967 D50 -2.75039 -0.00157 0.00000 -0.00047 -0.00045 -2.75084 D51 0.80451 0.00058 0.00000 0.01855 0.01868 0.82319 D52 -0.97357 0.00097 0.00000 0.01146 0.01138 -0.96218 D53 1.53085 -0.00145 0.00000 0.00415 0.00411 1.53496 D54 -1.19744 0.00070 0.00000 0.02318 0.02324 -1.17420 D55 -2.97551 0.00109 0.00000 0.01608 0.01594 -2.95957 D56 -0.44310 0.00048 0.00000 0.02656 0.02678 -0.41632 D57 1.74830 0.00022 0.00000 0.02828 0.02831 1.77661 D58 -2.51152 0.00021 0.00000 0.02368 0.02379 -2.48773 D59 0.99930 -0.00105 0.00000 -0.01182 -0.01169 0.98761 D60 -1.28901 0.00102 0.00000 0.02659 0.02663 -1.26238 D61 3.01338 -0.00119 0.00000 -0.00105 -0.00114 3.01224 D62 -1.12068 -0.00099 0.00000 -0.01154 -0.01131 -1.13199 D63 2.87420 0.00107 0.00000 0.02687 0.02701 2.90120 D64 0.89340 -0.00114 0.00000 -0.00077 -0.00077 0.89263 D65 3.12608 -0.00097 0.00000 -0.01424 -0.01390 3.11218 D66 0.83777 0.00109 0.00000 0.02417 0.02442 0.86219 D67 -1.14303 -0.00112 0.00000 -0.00347 -0.00336 -1.14638 D68 -0.48378 0.00062 0.00000 0.03265 0.03264 -0.45114 D69 1.23173 0.00049 0.00000 0.02938 0.02937 1.26110 D70 0.48359 -0.00063 0.00000 -0.03262 -0.03260 0.45099 D71 -1.23219 -0.00049 0.00000 -0.02927 -0.02927 -1.26146 D72 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 1.78403 0.00045 0.00000 -0.01295 -0.01291 1.77111 D74 -1.95111 -0.00203 0.00000 -0.03231 -0.03213 -1.98324 D75 -1.78433 -0.00045 0.00000 0.01311 0.01307 -1.77126 D76 -0.00030 0.00000 0.00000 0.00016 0.00016 -0.00014 D77 2.54775 -0.00247 0.00000 -0.01919 -0.01905 2.52870 D78 1.95117 0.00202 0.00000 0.03227 0.03209 1.98326 D79 -2.54799 0.00247 0.00000 0.01932 0.01918 -2.52881 D80 0.00006 0.00000 0.00000 -0.00003 -0.00004 0.00003 D81 1.94256 -0.00022 0.00000 -0.01921 -0.01915 1.92341 D82 -0.04883 -0.00056 0.00000 -0.02670 -0.02672 -0.07555 D83 -2.70189 0.00280 0.00000 0.01002 0.01054 -2.69135 D84 -1.94253 0.00022 0.00000 0.01921 0.01915 -1.92338 D85 0.04873 0.00056 0.00000 0.02675 0.02678 0.07550 D86 2.70211 -0.00280 0.00000 -0.01012 -0.01065 2.69145 D87 2.59076 0.00014 0.00000 0.00408 0.00412 2.59488 D88 -2.59077 -0.00014 0.00000 -0.00409 -0.00413 -2.59489 D89 0.47009 0.00102 0.00000 0.01212 0.01217 0.48226 D90 1.57175 0.00075 0.00000 0.00396 0.00393 1.57567 D91 -1.57178 -0.00075 0.00000 -0.00396 -0.00392 -1.57570 D92 -0.47012 -0.00102 0.00000 -0.01212 -0.01217 -0.48228 D93 -1.98515 0.00030 0.00000 0.02216 0.02217 -1.96298 D94 2.14212 0.00275 0.00000 0.06240 0.06246 2.20458 D95 0.07780 0.00100 0.00000 0.04284 0.04300 0.12081 D96 1.98520 -0.00030 0.00000 -0.02218 -0.02220 1.96300 D97 -2.14209 -0.00275 0.00000 -0.06242 -0.06248 -2.20457 D98 -0.07777 -0.00100 0.00000 -0.04286 -0.04302 -0.12079 Item Value Threshold Converged? Maximum Force 0.005600 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.115812 0.001800 NO RMS Displacement 0.027034 0.001200 NO Predicted change in Energy=-1.616675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111343 -0.703013 -0.658320 2 6 0 -2.111251 0.703213 -0.658268 3 6 0 -1.168057 1.363566 0.114003 4 6 0 -0.719709 0.778782 1.437006 5 6 0 -0.719611 -0.778996 1.436865 6 6 0 -1.168243 -1.363579 0.113877 7 1 0 -1.060694 2.442012 0.014367 8 1 0 -2.678408 1.244233 -1.412069 9 1 0 -2.678598 -1.243898 -1.412145 10 1 0 0.262447 1.181998 1.704690 11 1 0 -1.409477 1.141415 2.210406 12 1 0 0.262678 -1.182151 1.704151 13 1 0 -1.409072 -1.141860 2.210432 14 1 0 -1.061003 -2.442023 0.014089 15 6 0 0.730766 0.694199 -1.002420 16 6 0 0.730778 -0.694068 -1.002553 17 6 0 2.414346 -0.000055 0.343890 18 1 0 0.453038 1.349107 -1.810432 19 1 0 0.452959 -1.348866 -1.810620 20 1 0 2.262072 -0.000152 1.431420 21 1 0 3.488538 -0.000044 0.112931 22 8 0 1.796713 1.148533 -0.230331 23 8 0 1.796699 -1.148546 -0.230529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406226 0.000000 3 C 2.399379 1.386392 0.000000 4 C 2.919375 2.516400 1.514372 0.000000 5 C 2.516444 2.919450 2.557663 1.557778 0.000000 6 C 1.386389 2.399396 2.727145 2.557648 1.514366 7 H 3.383423 2.139984 1.088347 2.215063 3.537616 8 H 2.163669 1.087468 2.150418 3.488607 4.005842 9 H 1.087468 2.163667 3.377830 4.005764 3.488642 10 H 3.843431 3.383378 2.146996 1.094928 2.209450 11 H 3.481971 2.985598 2.121919 1.097921 2.182260 12 H 3.383315 3.843327 3.325094 2.209459 1.094929 13 H 2.985885 3.482353 3.275707 2.182264 1.097922 14 H 2.139977 3.383429 3.808405 3.537620 2.215062 15 C 3.185622 2.862793 2.302168 2.839335 3.197500 16 C 2.862905 3.185601 3.014320 3.197599 2.839296 17 C 4.688330 4.688276 3.840041 3.409367 3.409257 18 H 3.480605 2.884484 2.516269 3.499494 4.055721 19 H 2.884539 3.480535 3.699886 4.055750 3.499405 20 H 4.897733 4.897701 3.919324 3.081848 3.081731 21 H 5.696285 5.696223 4.852144 4.479853 4.479742 22 O 4.345607 3.956467 2.992435 3.041234 3.581452 23 O 3.956551 4.345578 3.901177 3.581560 3.041149 6 7 8 9 10 6 C 0.000000 7 H 3.808410 0.000000 8 H 3.377838 2.467062 0.000000 9 H 2.150404 4.270654 2.488131 0.000000 10 H 3.325285 2.489081 4.285637 4.924366 0.000000 11 H 3.275457 2.576003 3.839673 4.519211 1.747205 12 H 2.146957 4.212035 4.924242 4.285583 2.364149 13 H 2.121956 4.217606 4.519642 3.839944 2.906900 14 H 1.088347 4.884034 4.270644 2.467034 4.212265 15 C 3.014432 2.701487 3.477473 3.943077 2.790289 16 C 2.302377 3.752131 3.943001 3.477631 3.326878 17 C 3.840189 4.260067 5.528814 5.528913 2.807079 18 H 3.700025 2.610693 3.158425 4.085273 3.524249 19 H 2.516387 4.471295 4.085152 3.158552 4.335778 20 H 3.919428 4.360387 5.834575 5.834637 2.338943 21 H 4.852303 5.164190 6.473413 6.473530 3.786632 22 O 3.901302 3.146067 4.629511 5.210453 2.469696 23 O 2.992614 4.595299 5.210375 4.629642 3.395650 11 12 13 14 15 11 H 0.000000 12 H 2.907121 0.000000 13 H 2.283274 1.747196 0.000000 14 H 4.217377 2.489120 2.575946 0.000000 15 C 3.886244 3.326457 4.274627 3.752280 0.000000 16 C 4.274668 2.789908 3.886225 2.701737 1.388266 17 C 4.405503 2.806659 4.405249 4.260284 2.264725 18 H 4.436129 4.335413 5.083279 4.471450 1.076533 19 H 5.083190 3.523864 4.436087 2.610868 2.214606 20 H 3.923043 2.338606 3.922711 4.360549 2.958141 21 H 5.449117 3.786229 5.448838 5.164431 3.054715 22 O 4.029504 3.395228 4.634683 4.595473 1.392403 23 O 4.634830 2.469278 4.029305 3.146327 2.264451 16 17 18 19 20 16 C 0.000000 17 C 2.264722 0.000000 18 H 2.214582 3.210618 0.000000 19 H 1.076530 3.210646 2.697974 0.000000 20 H 2.958142 1.098139 3.950027 3.950031 0.000000 21 H 3.054704 1.098741 3.838462 3.838504 1.800731 22 O 2.264448 1.424940 2.083846 3.246536 2.073030 23 O 1.392393 1.424949 3.246505 2.083855 2.073031 21 22 23 21 H 0.000000 22 O 2.073482 0.000000 23 O 2.073486 2.297080 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 2.104225 0.703025 -0.714119 2 6 0 2.104144 -0.703201 -0.714064 3 6 0 1.181600 -1.363559 0.082758 4 6 0 0.768218 -0.778778 1.417101 5 6 0 0.768108 0.779000 1.416963 6 6 0 1.181768 1.363585 0.082628 7 1 0 1.071659 -2.442006 -0.014018 8 1 0 2.651271 -1.244217 -1.482529 9 1 0 2.651445 1.243914 -1.482609 10 1 0 -0.206552 -1.182000 1.710536 11 1 0 1.478100 -1.141407 2.172083 12 1 0 -0.206811 1.182149 1.710005 13 1 0 1.477683 1.141867 2.172120 14 1 0 1.071932 2.442028 -0.014304 15 6 0 -0.745946 -0.694203 -0.983312 16 6 0 -0.745969 0.694063 -0.983445 17 6 0 -2.393520 0.000040 0.406833 18 1 0 -0.489573 -1.349110 -1.798353 19 1 0 -0.489514 1.348864 -1.798543 20 1 0 -2.212682 0.000138 1.489979 21 1 0 -3.473418 0.000023 0.204220 22 8 0 -1.791205 -1.148544 -0.183441 23 8 0 -1.791209 1.148536 -0.183640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111272 1.0259339 0.9602677 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3304852530 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= 225 RedAO= T EigKep= 9.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000011 -0.005013 -0.000002 Ang= -0.57 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=329173426. 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) = -500.506453150 A.U. after 12 cycles NFock= 12 Conv=0.91D-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 -0.001266797 0.000220285 0.000015870 2 6 -0.001267569 -0.000221145 0.000014908 3 6 0.000903686 0.000063797 -0.000512502 4 6 -0.000443108 -0.000047472 0.000431815 5 6 -0.000443371 0.000046347 0.000431513 6 6 0.000903846 -0.000061713 -0.000512916 7 1 -0.000276169 0.000079499 0.000316024 8 1 0.000001005 -0.000008748 -0.000051040 9 1 0.000001388 0.000008696 -0.000051316 10 1 -0.000206822 0.000217402 -0.000414869 11 1 0.000002519 -0.000010885 0.000040168 12 1 -0.000208235 -0.000218004 -0.000412082 13 1 0.000001088 0.000011158 0.000039149 14 1 -0.000275459 -0.000079454 0.000316114 15 6 -0.000469651 0.001293005 0.001051712 16 6 -0.000468500 -0.001293190 0.001051474 17 6 0.000119562 -0.000000032 -0.000633883 18 1 0.000249717 -0.000350075 -0.000515652 19 1 0.000250284 0.000350245 -0.000515441 20 1 0.000229584 0.000000058 0.000346279 21 1 0.000045990 -0.000000205 0.000213782 22 8 0.001308991 -0.000043402 -0.000324188 23 8 0.001308020 0.000043832 -0.000324920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308991 RMS 0.000515217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959448 RMS 0.000239244 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 --- -0.04115 0.00051 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01372 0.01417 0.01480 0.01525 Eigenvalues --- 0.01766 0.01954 0.02286 0.02329 0.02499 Eigenvalues --- 0.02856 0.03064 0.03279 0.03283 0.03656 Eigenvalues --- 0.04036 0.04247 0.04686 0.04972 0.05224 Eigenvalues --- 0.05234 0.05356 0.05419 0.06136 0.06359 Eigenvalues --- 0.08160 0.08287 0.08770 0.09301 0.11109 Eigenvalues --- 0.11644 0.12039 0.12654 0.15404 0.16187 Eigenvalues --- 0.16866 0.18771 0.22901 0.23767 0.25390 Eigenvalues --- 0.25895 0.27432 0.28195 0.29663 0.30200 Eigenvalues --- 0.30799 0.31878 0.33144 0.33759 0.34975 Eigenvalues --- 0.34996 0.35868 0.35956 0.38580 0.38711 Eigenvalues --- 0.40521 0.40819 0.43033 Eigenvectors required to have negative eigenvalues: R8 R16 D79 D77 D83 1 -0.55858 -0.55847 0.17879 -0.17877 0.14479 D86 R19 D73 D75 D11 1 -0.14479 0.13278 0.11098 -0.11098 -0.10568 RFO step: Lambda0=2.220794950D-06 Lambda=-2.07089522D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00852628 RMS(Int)= 0.00008852 Iteration 2 RMS(Cart)= 0.00008092 RMS(Int)= 0.00005080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65738 -0.00007 0.00000 0.00182 0.00183 2.65921 R2 2.61989 0.00096 0.00000 0.00049 0.00049 2.62039 R3 2.05502 0.00003 0.00000 0.00009 0.00009 2.05511 R4 2.61990 0.00096 0.00000 0.00046 0.00046 2.62036 R5 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 R6 2.86175 0.00008 0.00000 0.00073 0.00069 2.86244 R7 2.05668 0.00002 0.00000 0.00010 0.00010 2.05677 R8 4.35047 0.00063 0.00000 0.02210 0.02213 4.37259 R9 2.94377 -0.00003 0.00000 0.00035 0.00030 2.94407 R10 2.06911 0.00016 0.00000 -0.00016 -0.00022 2.06890 R11 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R12 2.86174 0.00008 0.00000 0.00076 0.00072 2.86246 R13 2.06912 0.00016 0.00000 -0.00016 -0.00023 2.06889 R14 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R15 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R16 4.35086 0.00063 0.00000 0.02137 0.02139 4.37225 R17 4.41996 0.00049 0.00000 -0.01026 -0.01027 4.40969 R18 4.41933 0.00049 0.00000 -0.00969 -0.00970 4.40963 R19 2.62344 0.00083 0.00000 0.00190 0.00198 2.62543 R20 2.03435 0.00011 0.00000 0.00052 0.00052 2.03487 R21 2.63126 0.00052 0.00000 0.00093 0.00100 2.63226 R22 2.03435 0.00011 0.00000 0.00053 0.00053 2.03488 R23 2.63124 0.00052 0.00000 0.00099 0.00107 2.63231 R24 2.07518 0.00025 0.00000 0.00181 0.00185 2.07703 R25 2.07632 0.00000 0.00000 -0.00096 -0.00096 2.07536 R26 2.69275 -0.00014 0.00000 0.00078 0.00075 2.69349 R27 2.69276 -0.00014 0.00000 0.00075 0.00072 2.69348 A1 2.06735 -0.00010 0.00000 0.00019 0.00019 2.06754 A2 2.09144 0.00001 0.00000 -0.00058 -0.00058 2.09086 A3 2.09897 0.00007 0.00000 0.00011 0.00012 2.09908 A4 2.06732 -0.00010 0.00000 0.00025 0.00024 2.06757 A5 2.09145 0.00001 0.00000 -0.00059 -0.00059 2.09086 A6 2.09899 0.00007 0.00000 0.00009 0.00009 2.09907 A7 2.09917 -0.00011 0.00000 -0.00058 -0.00058 2.09859 A8 2.08070 -0.00004 0.00000 -0.00054 -0.00057 2.08013 A9 1.72390 0.00057 0.00000 0.00439 0.00441 1.72831 A10 2.01908 0.00000 0.00000 -0.00182 -0.00181 2.01727 A11 1.63804 -0.00026 0.00000 -0.00369 -0.00372 1.63432 A12 1.73387 0.00002 0.00000 0.00596 0.00595 1.73982 A13 1.96719 0.00007 0.00000 0.00044 0.00045 1.96764 A14 1.91447 0.00000 0.00000 -0.00501 -0.00505 1.90942 A15 1.87744 -0.00004 0.00000 0.00167 0.00168 1.87913 A16 1.94789 -0.00006 0.00000 0.00263 0.00263 1.95052 A17 1.90752 0.00000 0.00000 0.00000 -0.00001 1.90750 A18 1.84387 0.00003 0.00000 0.00028 0.00030 1.84417 A19 1.96718 0.00007 0.00000 0.00046 0.00047 1.96765 A20 1.94791 -0.00006 0.00000 0.00262 0.00262 1.95053 A21 1.90752 0.00000 0.00000 0.00000 -0.00002 1.90750 A22 1.91442 0.00000 0.00000 -0.00498 -0.00502 1.90941 A23 1.87750 -0.00004 0.00000 0.00160 0.00162 1.87912 A24 1.84386 0.00003 0.00000 0.00031 0.00033 1.84419 A25 2.09925 -0.00011 0.00000 -0.00068 -0.00069 2.09856 A26 2.08070 -0.00004 0.00000 -0.00055 -0.00059 2.08011 A27 1.72384 0.00057 0.00000 0.00453 0.00455 1.72839 A28 2.01908 0.00000 0.00000 -0.00185 -0.00184 2.01724 A29 1.63787 -0.00026 0.00000 -0.00347 -0.00349 1.63437 A30 1.73393 0.00002 0.00000 0.00593 0.00592 1.73986 A31 2.15578 0.00020 0.00000 -0.00251 -0.00255 2.15323 A32 2.15607 0.00020 0.00000 -0.00279 -0.00282 2.15325 A33 1.86587 -0.00010 0.00000 -0.00143 -0.00144 1.86443 A34 1.54511 0.00013 0.00000 -0.00043 -0.00048 1.54464 A35 1.84175 0.00052 0.00000 0.01912 0.01917 1.86091 A36 2.22469 -0.00023 0.00000 -0.00763 -0.00763 2.21706 A37 1.90323 -0.00016 0.00000 -0.00079 -0.00091 1.90232 A38 1.99895 0.00010 0.00000 -0.00069 -0.00074 1.99821 A39 1.86579 -0.00010 0.00000 -0.00127 -0.00128 1.86451 A40 1.54504 0.00013 0.00000 -0.00022 -0.00026 1.54478 A41 1.84174 0.00052 0.00000 0.01914 0.01919 1.86093 A42 2.22474 -0.00023 0.00000 -0.00775 -0.00774 2.21699 A43 1.90324 -0.00016 0.00000 -0.00085 -0.00097 1.90227 A44 1.99898 0.00010 0.00000 -0.00076 -0.00081 1.99817 A45 1.92169 0.00017 0.00000 -0.00297 -0.00304 1.91865 A46 1.91671 -0.00022 0.00000 0.00258 0.00271 1.91942 A47 1.91670 -0.00022 0.00000 0.00260 0.00273 1.91943 A48 1.91670 -0.00005 0.00000 -0.00022 -0.00018 1.91651 A49 1.91669 -0.00005 0.00000 -0.00020 -0.00016 1.91653 A50 1.87481 0.00037 0.00000 -0.00173 -0.00200 1.87281 A51 1.05975 -0.00017 0.00000 0.00535 0.00534 1.06509 A52 1.80720 0.00013 0.00000 0.01600 0.01594 1.82314 A53 1.80708 0.00013 0.00000 0.01610 0.01604 1.82312 A54 1.86739 -0.00004 0.00000 -0.00129 -0.00154 1.86584 A55 1.86738 -0.00004 0.00000 -0.00128 -0.00153 1.86585 D1 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00007 D2 2.90193 -0.00009 0.00000 -0.00125 -0.00125 2.90068 D3 -2.90198 0.00009 0.00000 0.00121 0.00121 -2.90077 D4 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D5 0.60092 0.00024 0.00000 -0.00009 -0.00011 0.60082 D6 -2.98817 -0.00014 0.00000 -0.00832 -0.00832 -2.99650 D7 -1.13926 0.00022 0.00000 0.00139 0.00140 -1.13786 D8 -2.78136 0.00014 0.00000 -0.00147 -0.00148 -2.78284 D9 -0.08728 -0.00024 0.00000 -0.00969 -0.00969 -0.09697 D10 1.76164 0.00012 0.00000 0.00002 0.00003 1.76166 D11 -0.60104 -0.00024 0.00000 0.00034 0.00035 -0.60070 D12 2.98825 0.00014 0.00000 0.00819 0.00818 2.99643 D13 1.13937 -0.00022 0.00000 -0.00147 -0.00148 1.13788 D14 2.78127 -0.00014 0.00000 0.00162 0.00164 2.78290 D15 0.08737 0.00024 0.00000 0.00947 0.00947 0.09684 D16 -1.76150 -0.00012 0.00000 -0.00019 -0.00020 -1.76170 D17 0.56941 0.00028 0.00000 -0.00042 -0.00043 0.56899 D18 2.75130 0.00025 0.00000 -0.00048 -0.00050 2.75080 D19 -1.53450 0.00026 0.00000 -0.00182 -0.00182 -1.53632 D20 -3.00480 -0.00010 0.00000 -0.00770 -0.00770 -3.01250 D21 -0.82291 -0.00013 0.00000 -0.00777 -0.00778 -0.83069 D22 1.17448 -0.00012 0.00000 -0.00910 -0.00910 1.16538 D23 -1.21941 -0.00021 0.00000 -0.00320 -0.00322 -1.22262 D24 0.96247 -0.00024 0.00000 -0.00326 -0.00329 0.95918 D25 2.95987 -0.00023 0.00000 -0.00460 -0.00461 2.95526 D26 -0.98763 0.00012 0.00000 0.00181 0.00181 -0.98582 D27 1.26235 -0.00010 0.00000 -0.00679 -0.00679 1.25556 D28 -3.01227 0.00010 0.00000 -0.00570 -0.00567 -3.01794 D29 1.13195 0.00004 0.00000 0.00116 0.00115 1.13309 D30 -2.90126 -0.00017 0.00000 -0.00744 -0.00746 -2.90872 D31 -0.89270 0.00003 0.00000 -0.00635 -0.00634 -0.89903 D32 -3.11220 -0.00001 0.00000 -0.00057 -0.00059 -3.11279 D33 -0.86222 -0.00022 0.00000 -0.00917 -0.00920 -0.87141 D34 1.14634 -0.00002 0.00000 -0.00808 -0.00808 1.13827 D35 -0.00027 0.00000 0.00000 0.00031 0.00031 0.00004 D36 2.16321 0.00001 0.00000 -0.00392 -0.00396 2.15926 D37 -2.08692 0.00001 0.00000 -0.00200 -0.00202 -2.08894 D38 -2.16381 -0.00001 0.00000 0.00459 0.00462 -2.15919 D39 -0.00033 0.00000 0.00000 0.00035 0.00035 0.00002 D40 2.03272 0.00000 0.00000 0.00228 0.00229 2.03501 D41 2.08631 0.00000 0.00000 0.00269 0.00271 2.08902 D42 -2.03339 0.00000 0.00000 -0.00154 -0.00156 -2.03494 D43 -0.00034 0.00000 0.00000 0.00038 0.00038 0.00005 D44 -1.77627 -0.00016 0.00000 -0.00640 -0.00635 -1.78261 D45 0.41670 -0.00011 0.00000 -0.00766 -0.00762 0.40908 D46 2.48811 -0.00013 0.00000 -0.00607 -0.00604 2.48207 D47 -0.56898 -0.00028 0.00000 -0.00010 -0.00010 -0.56908 D48 3.00504 0.00010 0.00000 0.00754 0.00754 3.01258 D49 1.21967 0.00021 0.00000 0.00296 0.00297 1.22265 D50 -2.75084 -0.00025 0.00000 -0.00006 -0.00005 -2.75089 D51 0.82319 0.00013 0.00000 0.00758 0.00759 0.83078 D52 -0.96218 0.00024 0.00000 0.00300 0.00303 -0.95916 D53 1.53496 -0.00026 0.00000 0.00126 0.00126 1.53622 D54 -1.17420 0.00012 0.00000 0.00890 0.00890 -1.16530 D55 -2.95957 0.00023 0.00000 0.00432 0.00433 -2.95523 D56 -0.41632 0.00011 0.00000 0.00722 0.00719 -0.40913 D57 1.77661 0.00016 0.00000 0.00600 0.00595 1.78256 D58 -2.48773 0.00013 0.00000 0.00563 0.00560 -2.48213 D59 0.98761 -0.00011 0.00000 -0.00179 -0.00180 0.98581 D60 -1.26238 0.00010 0.00000 0.00682 0.00682 -1.25556 D61 3.01224 -0.00010 0.00000 0.00573 0.00570 3.01794 D62 -1.13199 -0.00004 0.00000 -0.00110 -0.00109 -1.13308 D63 2.90120 0.00017 0.00000 0.00751 0.00752 2.90872 D64 0.89263 -0.00003 0.00000 0.00642 0.00640 0.89904 D65 3.11218 0.00001 0.00000 0.00061 0.00063 3.11281 D66 0.86219 0.00022 0.00000 0.00923 0.00925 0.87143 D67 -1.14638 0.00002 0.00000 0.00813 0.00813 -1.13825 D68 -0.45114 0.00014 0.00000 0.00798 0.00794 -0.44320 D69 1.26110 0.00019 0.00000 0.01899 0.01902 1.28012 D70 0.45099 -0.00014 0.00000 -0.00780 -0.00776 0.44322 D71 -1.26146 -0.00019 0.00000 -0.01864 -0.01867 -1.28013 D72 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D73 1.77111 -0.00001 0.00000 -0.00497 -0.00498 1.76613 D74 -1.98324 -0.00048 0.00000 -0.02120 -0.02122 -2.00445 D75 -1.77126 0.00001 0.00000 0.00535 0.00537 -1.76589 D76 -0.00014 0.00000 0.00000 0.00038 0.00038 0.00024 D77 2.52870 -0.00047 0.00000 -0.01585 -0.01586 2.51284 D78 1.98326 0.00048 0.00000 0.02113 0.02115 2.00441 D79 -2.52881 0.00047 0.00000 0.01616 0.01616 -2.51265 D80 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D81 1.92341 -0.00005 0.00000 -0.01788 -0.01783 1.90558 D82 -0.07555 -0.00013 0.00000 -0.02554 -0.02555 -0.10110 D83 -2.69135 0.00039 0.00000 -0.00931 -0.00927 -2.70062 D84 -1.92338 0.00005 0.00000 0.01783 0.01778 -1.90560 D85 0.07550 0.00013 0.00000 0.02566 0.02567 0.10117 D86 2.69145 -0.00039 0.00000 0.00902 0.00899 2.70044 D87 2.59488 0.00007 0.00000 -0.00513 -0.00522 2.58966 D88 -2.59489 -0.00007 0.00000 0.00514 0.00523 -2.58966 D89 0.48226 0.00016 0.00000 -0.00462 -0.00478 0.47747 D90 1.57567 0.00002 0.00000 0.00565 0.00567 1.58134 D91 -1.57570 -0.00002 0.00000 -0.00561 -0.00562 -1.58132 D92 -0.48228 -0.00016 0.00000 0.00466 0.00483 -0.47745 D93 -1.96298 0.00041 0.00000 0.03738 0.03733 -1.92565 D94 2.20458 0.00037 0.00000 0.03955 0.03948 2.24406 D95 0.12081 0.00024 0.00000 0.04094 0.04096 0.16177 D96 1.96300 -0.00041 0.00000 -0.03743 -0.03738 1.92562 D97 -2.20457 -0.00037 0.00000 -0.03958 -0.03951 -2.24408 D98 -0.12079 -0.00024 0.00000 -0.04098 -0.04101 -0.16179 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.042479 0.001800 NO RMS Displacement 0.008513 0.001200 NO Predicted change in Energy=-1.043510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118471 -0.703518 -0.655716 2 6 0 -2.118454 0.703675 -0.655609 3 6 0 -1.174073 1.364459 0.115281 4 6 0 -0.723665 0.778882 1.437652 5 6 0 -0.723669 -0.779054 1.437518 6 6 0 -1.174028 -1.364415 0.115024 7 1 0 -1.072861 2.443991 0.020532 8 1 0 -2.686115 1.244164 -1.409486 9 1 0 -2.686155 -1.243880 -1.409666 10 1 0 0.258941 1.184669 1.699255 11 1 0 -1.410383 1.141570 2.213836 12 1 0 0.258926 -1.184892 1.699074 13 1 0 -1.410423 -1.141875 2.213606 14 1 0 -1.072880 -2.443944 0.020156 15 6 0 0.738810 0.694699 -1.001109 16 6 0 0.738734 -0.694617 -1.001179 17 6 0 2.424099 -0.000081 0.341858 18 1 0 0.457706 1.343218 -1.813460 19 1 0 0.457735 -1.342968 -1.813709 20 1 0 2.250799 -0.000135 1.427229 21 1 0 3.502666 -0.000085 0.134964 22 8 0 1.819192 1.147981 -0.247739 23 8 0 1.819138 -1.148037 -0.247875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407193 0.000000 3 C 2.400595 1.386637 0.000000 4 C 2.919792 2.516512 1.514738 0.000000 5 C 2.516508 2.919776 2.558481 1.557936 0.000000 6 C 1.386650 2.400586 2.728875 2.558494 1.514748 7 H 3.384882 2.139891 1.088398 2.214217 3.538051 8 H 2.164221 1.087520 2.150734 3.489111 4.006250 9 H 1.087518 2.164222 3.378652 4.006264 3.489108 10 H 3.842295 3.380643 2.143555 1.094812 2.211388 11 H 3.484261 2.987780 2.123548 1.097992 2.182440 12 H 3.380648 3.842285 3.325820 2.211387 1.094809 13 H 2.987725 3.484215 3.277276 2.182441 1.097991 14 H 2.139894 3.384876 3.810935 3.538057 2.214209 15 C 3.199744 2.878091 2.313877 2.844902 3.202763 16 C 2.878028 3.199713 3.024088 3.202765 2.844819 17 C 4.703714 4.703722 3.854887 3.422859 3.422822 18 H 3.488007 2.895900 2.526499 3.504831 4.058145 19 H 2.895977 3.488079 3.703237 4.058238 3.504881 20 H 4.891210 4.891210 3.913192 3.074802 3.074781 21 H 5.719893 5.719902 4.871782 4.490619 4.490584 22 O 4.370319 3.983569 3.022960 3.072930 3.608281 23 O 3.983554 4.370323 3.924772 3.608305 3.072876 6 7 8 9 10 6 C 0.000000 7 H 3.810922 0.000000 8 H 3.378642 2.467211 0.000000 9 H 2.150752 4.271836 2.488044 0.000000 10 H 3.325811 2.485498 4.282659 4.923092 0.000000 11 H 3.277322 2.573093 3.842718 4.521917 1.747367 12 H 2.143549 4.214256 4.923081 4.282668 2.369561 13 H 2.123548 4.216866 4.521877 3.842655 2.909319 14 H 1.088399 4.887935 4.271831 2.467225 4.214256 15 C 3.024012 2.717705 3.492678 3.956690 2.786092 16 C 2.313698 3.765186 3.956662 3.492623 3.324795 17 C 3.854787 4.278489 5.543432 5.543426 2.816748 18 H 3.703091 2.630183 3.171218 4.091454 3.521905 19 H 2.526484 4.477524 4.091509 3.171296 4.332365 20 H 3.913130 4.358814 5.828238 5.828241 2.333507 21 H 4.871680 5.188646 6.498807 6.498801 3.791095 22 O 3.924678 3.180500 4.653676 5.231561 2.495299 23 O 3.022840 4.619347 5.231566 4.653667 3.415707 11 12 13 14 15 11 H 0.000000 12 H 2.909295 0.000000 13 H 2.283445 1.747375 0.000000 14 H 4.216877 2.485495 2.573042 0.000000 15 C 3.892890 3.324776 4.280957 3.765140 0.000000 16 C 4.280959 2.786028 3.892783 2.717575 1.389315 17 C 4.417117 2.816698 4.417091 4.278413 2.264173 18 H 4.444045 4.332291 5.087520 4.477437 1.076806 19 H 5.087624 3.521954 4.444066 2.630207 2.211653 20 H 3.914906 2.333475 3.914908 4.358772 2.943761 21 H 5.455560 3.791050 5.455537 5.188569 3.067945 22 O 4.060732 3.415671 4.661767 4.619283 1.392931 23 O 4.661773 2.495242 4.060664 3.180406 2.264983 16 17 18 19 20 16 C 0.000000 17 C 2.264196 0.000000 18 H 2.211684 3.211938 0.000000 19 H 1.076812 3.211915 2.686186 0.000000 20 H 2.943775 1.099119 3.939777 3.939791 0.000000 21 H 3.067983 1.098232 3.856501 3.856457 1.799200 22 O 2.265001 1.425336 2.084045 3.242014 2.076047 23 O 1.392958 1.425330 3.242053 2.084047 2.076050 21 22 23 21 H 0.000000 22 O 2.073307 0.000000 23 O 2.073313 2.296018 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 2.111033 0.703663 -0.720421 2 6 0 2.111060 -0.703530 -0.720489 3 6 0 1.191500 -1.364441 0.079741 4 6 0 0.783038 -0.779043 1.415743 5 6 0 0.782993 0.778893 1.415805 6 6 0 1.191369 1.364434 0.079828 7 1 0 1.087378 -2.443964 -0.011902 8 1 0 2.654659 -1.243906 -1.491977 9 1 0 2.654622 1.244138 -1.491844 10 1 0 -0.190810 -1.184895 1.708179 11 1 0 1.493923 -1.141806 2.169820 12 1 0 -0.190868 1.184666 1.708296 13 1 0 1.493891 1.141639 2.169876 14 1 0 1.087246 2.443971 -0.011664 15 6 0 -0.755686 -0.694603 -0.975631 16 6 0 -0.755652 0.694712 -0.975529 17 6 0 -2.397767 -0.000046 0.419947 18 1 0 -0.500345 -1.343012 -1.796532 19 1 0 -0.500458 1.343174 -1.796442 20 1 0 -2.190295 -0.000122 1.499307 21 1 0 -3.482327 -0.000051 0.247199 22 8 0 -1.811738 -1.148014 -0.188593 23 8 0 -1.811754 1.148004 -0.188442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107359 1.0157683 0.9512573 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9506172111 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000064 -0.001965 -0.000011 Ang= -0.23 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=329173426. 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) = -500.506561892 A.U. after 10 cycles NFock= 10 Conv=0.92D-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 0.000045176 -0.000055602 0.000017401 2 6 0.000038268 0.000054531 0.000017034 3 6 -0.000348569 -0.000043843 -0.000032851 4 6 0.000004928 -0.000013664 0.000026183 5 6 0.000004789 0.000012531 0.000023147 6 6 -0.000356377 0.000046859 -0.000029678 7 1 0.000032748 -0.000004929 0.000008382 8 1 -0.000012274 0.000006384 0.000019497 9 1 -0.000011758 -0.000006538 0.000018975 10 1 0.000010540 -0.000091695 0.000071790 11 1 -0.000021271 -0.000002951 -0.000050165 12 1 0.000011374 0.000091566 0.000074112 13 1 -0.000021071 0.000002687 -0.000049872 14 1 0.000035202 0.000005424 0.000006482 15 6 0.000267099 -0.000224469 0.000038564 16 6 0.000279535 0.000224737 0.000036310 17 6 0.000099966 -0.000000427 -0.000600335 18 1 -0.000047831 0.000005394 0.000041232 19 1 -0.000051002 -0.000005720 0.000044234 20 1 -0.000193067 0.000000012 -0.000126666 21 1 -0.000076055 -0.000000639 -0.000028621 22 8 0.000156323 -0.000146701 0.000237968 23 8 0.000153328 0.000147053 0.000236876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600335 RMS 0.000131848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315006 RMS 0.000060605 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 --- -0.04193 0.00053 0.00119 0.00207 0.00372 Eigenvalues --- 0.00724 0.01372 0.01394 0.01480 0.01502 Eigenvalues --- 0.01802 0.01954 0.02286 0.02339 0.02498 Eigenvalues --- 0.02857 0.03064 0.03273 0.03282 0.03656 Eigenvalues --- 0.04013 0.04246 0.04684 0.04968 0.05223 Eigenvalues --- 0.05225 0.05354 0.05432 0.06127 0.06358 Eigenvalues --- 0.08155 0.08267 0.08767 0.09272 0.11104 Eigenvalues --- 0.11643 0.12034 0.12651 0.15396 0.16180 Eigenvalues --- 0.16858 0.18758 0.22850 0.23764 0.25383 Eigenvalues --- 0.25878 0.27428 0.28166 0.29660 0.30200 Eigenvalues --- 0.30797 0.31874 0.33137 0.33754 0.34975 Eigenvalues --- 0.34995 0.35867 0.35956 0.38580 0.38711 Eigenvalues --- 0.40519 0.40813 0.43033 Eigenvectors required to have negative eigenvalues: R8 R16 D77 D79 D83 1 -0.56325 -0.56295 -0.17259 0.17253 0.14685 D86 R19 D75 D73 D11 1 -0.14679 0.13308 -0.11270 0.11261 -0.10559 RFO step: Lambda0=2.235868003D-06 Lambda=-7.27514492D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192169 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65921 0.00001 0.00000 -0.00052 -0.00052 2.65869 R2 2.62039 -0.00007 0.00000 0.00035 0.00035 2.62074 R3 2.05511 0.00000 0.00000 -0.00001 -0.00001 2.05510 R4 2.62036 -0.00006 0.00000 0.00042 0.00042 2.62078 R5 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05509 R6 2.86244 -0.00003 0.00000 0.00031 0.00031 2.86275 R7 2.05677 0.00000 0.00000 0.00002 0.00002 2.05679 R8 4.37259 0.00023 0.00000 -0.00301 -0.00301 4.36958 R9 2.94407 -0.00013 0.00000 -0.00040 -0.00041 2.94366 R10 2.06890 0.00001 0.00000 0.00002 0.00002 2.06891 R11 2.07490 -0.00002 0.00000 -0.00009 -0.00009 2.07481 R12 2.86246 -0.00003 0.00000 0.00026 0.00026 2.86272 R13 2.06889 0.00001 0.00000 0.00004 0.00003 2.06892 R14 2.07490 -0.00002 0.00000 -0.00008 -0.00008 2.07482 R15 2.05678 0.00000 0.00000 0.00001 0.00001 2.05679 R16 4.37225 0.00023 0.00000 -0.00192 -0.00192 4.37034 R17 4.40969 0.00003 0.00000 0.01325 0.01325 4.42294 R18 4.40963 0.00002 0.00000 0.01338 0.01338 4.42301 R19 2.62543 -0.00014 0.00000 0.00065 0.00065 2.62608 R20 2.03487 -0.00002 0.00000 0.00005 0.00005 2.03492 R21 2.63226 0.00000 0.00000 -0.00006 -0.00006 2.63220 R22 2.03488 -0.00002 0.00000 0.00002 0.00002 2.03490 R23 2.63231 0.00000 0.00000 -0.00019 -0.00019 2.63212 R24 2.07703 0.00005 0.00000 -0.00021 -0.00021 2.07682 R25 2.07536 -0.00007 0.00000 -0.00013 -0.00013 2.07523 R26 2.69349 -0.00031 0.00000 -0.00109 -0.00109 2.69240 R27 2.69348 -0.00032 0.00000 -0.00105 -0.00105 2.69243 A1 2.06754 -0.00002 0.00000 -0.00017 -0.00017 2.06737 A2 2.09086 0.00001 0.00000 0.00025 0.00025 2.09111 A3 2.09908 0.00000 0.00000 0.00005 0.00005 2.09913 A4 2.06757 -0.00002 0.00000 -0.00025 -0.00025 2.06732 A5 2.09086 0.00002 0.00000 0.00027 0.00027 2.09112 A6 2.09907 0.00001 0.00000 0.00008 0.00008 2.09916 A7 2.09859 0.00002 0.00000 -0.00031 -0.00031 2.09828 A8 2.08013 -0.00001 0.00000 -0.00010 -0.00010 2.08002 A9 1.72831 0.00007 0.00000 0.00059 0.00059 1.72891 A10 2.01727 -0.00001 0.00000 -0.00039 -0.00039 2.01687 A11 1.63432 -0.00006 0.00000 0.00078 0.00078 1.63511 A12 1.73982 -0.00002 0.00000 0.00044 0.00044 1.74026 A13 1.96764 0.00000 0.00000 -0.00017 -0.00017 1.96747 A14 1.90942 0.00000 0.00000 0.00054 0.00054 1.90996 A15 1.87913 -0.00001 0.00000 -0.00020 -0.00020 1.87893 A16 1.95052 -0.00001 0.00000 -0.00086 -0.00087 1.94966 A17 1.90750 -0.00001 0.00000 0.00032 0.00033 1.90783 A18 1.84417 0.00003 0.00000 0.00043 0.00043 1.84461 A19 1.96765 0.00000 0.00000 -0.00018 -0.00018 1.96747 A20 1.95053 -0.00001 0.00000 -0.00086 -0.00086 1.94966 A21 1.90750 -0.00001 0.00000 0.00032 0.00032 1.90782 A22 1.90941 0.00000 0.00000 0.00056 0.00056 1.90996 A23 1.87912 -0.00001 0.00000 -0.00017 -0.00017 1.87895 A24 1.84419 0.00003 0.00000 0.00040 0.00040 1.84459 A25 2.09856 0.00002 0.00000 -0.00020 -0.00020 2.09835 A26 2.08011 -0.00001 0.00000 -0.00006 -0.00006 2.08005 A27 1.72839 0.00007 0.00000 0.00036 0.00037 1.72876 A28 2.01724 -0.00001 0.00000 -0.00033 -0.00033 2.01691 A29 1.63437 -0.00006 0.00000 0.00057 0.00057 1.63495 A30 1.73986 -0.00002 0.00000 0.00040 0.00040 1.74026 A31 2.15323 0.00002 0.00000 0.00158 0.00157 2.15481 A32 2.15325 0.00002 0.00000 0.00157 0.00156 2.15481 A33 1.86443 -0.00002 0.00000 0.00009 0.00008 1.86452 A34 1.54464 -0.00007 0.00000 0.00007 0.00007 1.54471 A35 1.86091 0.00010 0.00000 0.00235 0.00235 1.86326 A36 2.21706 0.00002 0.00000 -0.00105 -0.00105 2.21601 A37 1.90232 -0.00002 0.00000 -0.00027 -0.00027 1.90205 A38 1.99821 -0.00001 0.00000 -0.00008 -0.00008 1.99813 A39 1.86451 -0.00002 0.00000 -0.00016 -0.00016 1.86435 A40 1.54478 -0.00007 0.00000 -0.00032 -0.00032 1.54446 A41 1.86093 0.00010 0.00000 0.00228 0.00228 1.86322 A42 2.21699 0.00002 0.00000 -0.00086 -0.00086 2.21613 A43 1.90227 -0.00002 0.00000 -0.00014 -0.00014 1.90213 A44 1.99817 -0.00001 0.00000 0.00005 0.00004 1.99821 A45 1.91865 0.00011 0.00000 0.00083 0.00083 1.91948 A46 1.91942 -0.00013 0.00000 -0.00120 -0.00120 1.91822 A47 1.91943 -0.00013 0.00000 -0.00124 -0.00124 1.91819 A48 1.91651 -0.00001 0.00000 0.00042 0.00042 1.91693 A49 1.91653 -0.00001 0.00000 0.00038 0.00038 1.91691 A50 1.87281 0.00018 0.00000 0.00080 0.00080 1.87361 A51 1.06509 -0.00005 0.00000 -0.00453 -0.00452 1.06057 A52 1.82314 0.00011 0.00000 -0.00019 -0.00020 1.82295 A53 1.82312 0.00011 0.00000 -0.00020 -0.00021 1.82291 A54 1.86584 -0.00006 0.00000 0.00009 0.00009 1.86593 A55 1.86585 -0.00006 0.00000 0.00006 0.00006 1.86591 D1 -0.00007 0.00000 0.00000 0.00017 0.00017 0.00010 D2 2.90068 0.00001 0.00000 0.00065 0.00065 2.90133 D3 -2.90077 0.00000 0.00000 -0.00046 -0.00046 -2.90123 D4 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.60082 -0.00001 0.00000 0.00105 0.00105 0.60186 D6 -2.99650 0.00000 0.00000 -0.00050 -0.00050 -2.99699 D7 -1.13786 0.00002 0.00000 0.00019 0.00020 -1.13767 D8 -2.78284 0.00000 0.00000 0.00171 0.00171 -2.78113 D9 -0.09697 0.00001 0.00000 0.00017 0.00017 -0.09680 D10 1.76166 0.00003 0.00000 0.00086 0.00086 1.76253 D11 -0.60070 0.00001 0.00000 -0.00139 -0.00139 -0.60209 D12 2.99643 0.00000 0.00000 0.00069 0.00069 2.99712 D13 1.13788 -0.00002 0.00000 -0.00017 -0.00018 1.13771 D14 2.78290 0.00000 0.00000 -0.00190 -0.00190 2.78101 D15 0.09684 -0.00001 0.00000 0.00018 0.00018 0.09703 D16 -1.76170 -0.00003 0.00000 -0.00068 -0.00068 -1.76238 D17 0.56899 0.00000 0.00000 0.00136 0.00136 0.57035 D18 2.75080 -0.00001 0.00000 0.00052 0.00051 2.75131 D19 -1.53632 0.00002 0.00000 0.00119 0.00119 -1.53513 D20 -3.01250 0.00001 0.00000 -0.00058 -0.00058 -3.01308 D21 -0.83069 -0.00001 0.00000 -0.00142 -0.00142 -0.83211 D22 1.16538 0.00002 0.00000 -0.00075 -0.00075 1.16464 D23 -1.22262 -0.00005 0.00000 0.00024 0.00024 -1.22238 D24 0.95918 -0.00006 0.00000 -0.00060 -0.00060 0.95858 D25 2.95526 -0.00003 0.00000 0.00008 0.00008 2.95533 D26 -0.98582 0.00001 0.00000 -0.00004 -0.00004 -0.98586 D27 1.25556 0.00000 0.00000 -0.00112 -0.00112 1.25444 D28 -3.01794 -0.00002 0.00000 -0.00092 -0.00092 -3.01886 D29 1.13309 0.00002 0.00000 -0.00008 -0.00008 1.13301 D30 -2.90872 0.00002 0.00000 -0.00116 -0.00116 -2.90987 D31 -0.89903 0.00000 0.00000 -0.00096 -0.00096 -0.89999 D32 -3.11279 0.00000 0.00000 -0.00024 -0.00024 -3.11304 D33 -0.87141 -0.00001 0.00000 -0.00132 -0.00132 -0.87273 D34 1.13827 -0.00003 0.00000 -0.00112 -0.00112 1.13715 D35 0.00004 0.00000 0.00000 -0.00020 -0.00020 -0.00016 D36 2.15926 -0.00001 0.00000 -0.00026 -0.00026 2.15900 D37 -2.08894 0.00001 0.00000 -0.00008 -0.00008 -2.08902 D38 -2.15919 0.00001 0.00000 -0.00011 -0.00011 -2.15931 D39 0.00002 0.00000 0.00000 -0.00018 -0.00018 -0.00015 D40 2.03501 0.00003 0.00000 0.00000 0.00000 2.03502 D41 2.08902 -0.00001 0.00000 -0.00034 -0.00034 2.08869 D42 -2.03494 -0.00003 0.00000 -0.00040 -0.00040 -2.03534 D43 0.00005 0.00000 0.00000 -0.00022 -0.00022 -0.00017 D44 -1.78261 0.00005 0.00000 0.00516 0.00516 -1.77745 D45 0.40908 0.00004 0.00000 0.00472 0.00472 0.41380 D46 2.48207 0.00004 0.00000 0.00491 0.00491 2.48698 D47 -0.56908 0.00000 0.00000 -0.00097 -0.00097 -0.57005 D48 3.01258 -0.00001 0.00000 0.00046 0.00046 3.01304 D49 1.22265 0.00005 0.00000 -0.00023 -0.00023 1.22242 D50 -2.75089 0.00001 0.00000 -0.00014 -0.00013 -2.75102 D51 0.83078 0.00001 0.00000 0.00129 0.00129 0.83207 D52 -0.95916 0.00006 0.00000 0.00060 0.00061 -0.95855 D53 1.53622 -0.00002 0.00000 -0.00080 -0.00080 1.53542 D54 -1.16530 -0.00003 0.00000 0.00062 0.00062 -1.16468 D55 -2.95523 0.00003 0.00000 -0.00006 -0.00006 -2.95529 D56 -0.40913 -0.00004 0.00000 -0.00442 -0.00442 -0.41355 D57 1.78256 -0.00005 0.00000 -0.00486 -0.00486 1.77770 D58 -2.48213 -0.00004 0.00000 -0.00458 -0.00458 -2.48671 D59 0.98581 -0.00001 0.00000 0.00000 0.00000 0.98582 D60 -1.25556 0.00000 0.00000 0.00107 0.00107 -1.25449 D61 3.01794 0.00002 0.00000 0.00087 0.00087 3.01881 D62 -1.13308 -0.00003 0.00000 0.00002 0.00002 -1.13306 D63 2.90872 -0.00002 0.00000 0.00109 0.00109 2.90981 D64 0.89904 0.00000 0.00000 0.00089 0.00089 0.89993 D65 3.11281 0.00000 0.00000 0.00017 0.00017 3.11298 D66 0.87143 0.00001 0.00000 0.00124 0.00124 0.87267 D67 -1.13825 0.00003 0.00000 0.00104 0.00104 -1.13721 D68 -0.44320 -0.00004 0.00000 -0.00460 -0.00460 -0.44780 D69 1.28012 0.00002 0.00000 -0.00553 -0.00553 1.27459 D70 0.44322 0.00004 0.00000 0.00446 0.00446 0.44769 D71 -1.28013 -0.00002 0.00000 0.00537 0.00537 -1.27476 D72 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D73 1.76613 -0.00010 0.00000 -0.00095 -0.00095 1.76518 D74 -2.00445 -0.00010 0.00000 -0.00250 -0.00250 -2.00695 D75 -1.76589 0.00010 0.00000 0.00033 0.00033 -1.76556 D76 0.00024 0.00000 0.00000 -0.00063 -0.00063 -0.00040 D77 2.51284 -0.00001 0.00000 -0.00218 -0.00218 2.51066 D78 2.00441 0.00010 0.00000 0.00266 0.00266 2.00707 D79 -2.51265 0.00001 0.00000 0.00170 0.00170 -2.51095 D80 -0.00004 0.00000 0.00000 0.00015 0.00015 0.00011 D81 1.90558 0.00008 0.00000 0.00286 0.00286 1.90844 D82 -0.10110 0.00006 0.00000 0.00167 0.00167 -0.09943 D83 -2.70062 0.00005 0.00000 0.00406 0.00406 -2.69656 D84 -1.90560 -0.00008 0.00000 -0.00284 -0.00284 -1.90844 D85 0.10117 -0.00006 0.00000 -0.00191 -0.00191 0.09926 D86 2.70044 -0.00005 0.00000 -0.00360 -0.00360 2.69684 D87 2.58966 0.00001 0.00000 0.00242 0.00242 2.59207 D88 -2.58966 -0.00001 0.00000 -0.00237 -0.00237 -2.59203 D89 0.47747 0.00004 0.00000 0.00214 0.00214 0.47961 D90 1.58134 0.00002 0.00000 -0.00265 -0.00265 1.57869 D91 -1.58132 -0.00002 0.00000 0.00263 0.00263 -1.57869 D92 -0.47745 -0.00003 0.00000 -0.00216 -0.00216 -0.47961 D93 -1.92565 0.00006 0.00000 -0.00104 -0.00104 -1.92670 D94 2.24406 0.00002 0.00000 -0.00157 -0.00157 2.24249 D95 0.16177 -0.00007 0.00000 -0.00274 -0.00274 0.15903 D96 1.92562 -0.00006 0.00000 0.00116 0.00116 1.92678 D97 -2.24408 -0.00002 0.00000 0.00164 0.00164 -2.24244 D98 -0.16179 0.00007 0.00000 0.00283 0.00283 -0.15897 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.011920 0.001800 NO RMS Displacement 0.001921 0.001200 NO Predicted change in Energy=-2.519495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118345 -0.703375 -0.656523 2 6 0 -2.118275 0.703543 -0.656445 3 6 0 -1.173895 1.364110 0.115033 4 6 0 -0.725714 0.778723 1.438434 5 6 0 -0.725746 -0.778997 1.438333 6 6 0 -1.174153 -1.364178 0.114937 7 1 0 -1.072921 2.443725 0.020869 8 1 0 -2.685886 1.244284 -1.410164 9 1 0 -2.686014 -1.243968 -1.410309 10 1 0 0.256813 1.183620 1.701746 11 1 0 -1.413772 1.141761 2.213200 12 1 0 0.256808 -1.183975 1.701442 13 1 0 -1.413686 -1.142102 2.213176 14 1 0 -1.073218 -2.443777 0.020561 15 6 0 0.738751 0.694928 -0.998807 16 6 0 0.738843 -0.694732 -0.998970 17 6 0 2.427432 -0.000003 0.339105 18 1 0 0.457845 1.342578 -1.811953 19 1 0 0.457729 -1.342327 -1.812074 20 1 0 2.256842 -0.000111 1.424790 21 1 0 3.505243 0.000010 0.128656 22 8 0 1.820439 1.147927 -0.247201 23 8 0 1.820449 -1.147854 -0.247399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406918 0.000000 3 C 2.400371 1.386859 0.000000 4 C 2.919740 2.516623 1.514904 0.000000 5 C 2.516640 2.919787 2.558294 1.557720 0.000000 6 C 1.386835 2.400388 2.728288 2.558274 1.514887 7 H 3.384673 2.140036 1.088408 2.214108 3.537750 8 H 2.164129 1.087509 2.150976 3.489059 4.006214 9 H 1.087512 2.164125 3.378645 4.006169 3.489070 10 H 3.842338 3.381210 2.144099 1.094822 2.210583 11 H 3.483714 2.987176 2.123508 1.097944 2.182455 12 H 3.381173 3.842313 3.325108 2.210589 1.094826 13 H 2.987340 3.483902 3.277317 2.182453 1.097948 14 H 2.140031 3.384686 3.810389 3.537743 2.214115 15 C 3.199282 2.877478 2.312284 2.844613 3.202633 16 C 2.877650 3.199315 3.022978 3.202645 2.844744 17 C 4.706389 4.706330 3.857534 3.428888 3.428945 18 H 3.486790 2.894816 2.525136 3.504820 4.057872 19 H 2.894774 3.486669 3.701451 4.057733 3.504725 20 H 4.895785 4.895744 3.917463 3.082598 3.082641 21 H 5.721538 5.721476 4.873939 4.496989 4.497040 22 O 4.371371 3.984774 3.023902 3.075805 3.610695 23 O 3.984852 4.371331 3.925228 3.610635 3.075850 6 7 8 9 10 6 C 0.000000 7 H 3.810410 0.000000 8 H 3.378660 2.467422 0.000000 9 H 2.150942 4.271934 2.488252 0.000000 10 H 3.325192 2.486243 4.283356 4.923241 0.000000 11 H 3.277172 2.572470 3.841556 4.521075 1.747624 12 H 2.144090 4.213397 4.923208 4.283316 2.367595 13 H 2.123511 4.216692 4.521275 3.841723 2.908799 14 H 1.088406 4.887502 4.271939 2.467396 4.213475 15 C 3.023168 2.716650 3.492727 3.956977 2.786408 16 C 2.312683 3.764634 3.956972 3.492923 3.324819 17 C 3.857803 4.280836 5.545648 5.545740 2.823003 18 H 3.701737 2.629640 3.170827 4.090892 3.523033 19 H 2.525250 4.476245 4.090771 3.170838 4.332172 20 H 3.917668 4.362413 5.832327 5.832392 2.340521 21 H 4.874212 5.190660 6.499712 6.499812 3.798400 22 O 3.925481 3.181586 4.654968 5.232791 2.498919 23 O 3.024190 4.619849 5.232724 4.655084 3.417587 11 12 13 14 15 11 H 0.000000 12 H 2.908914 0.000000 13 H 2.283863 1.747620 0.000000 14 H 4.216601 2.486249 2.572515 0.000000 15 C 3.892300 3.324739 4.280712 3.764812 0.000000 16 C 4.280711 2.786385 3.892480 2.717015 1.389659 17 C 4.423879 2.823006 4.423881 4.281127 2.263754 18 H 4.443549 4.332186 5.087035 4.476466 1.076831 19 H 5.086850 3.522817 4.443526 2.629742 2.211512 20 H 3.924139 2.340557 3.924089 4.362644 2.943043 21 H 5.463115 3.798395 5.463104 5.190961 3.067175 22 O 4.063709 3.417590 4.664467 4.620095 1.392899 23 O 4.664447 2.498852 4.063754 3.181906 2.265068 16 17 18 19 20 16 C 0.000000 17 C 2.263719 0.000000 18 H 2.211455 3.210739 0.000000 19 H 1.076821 3.210784 2.684906 0.000000 20 H 2.943031 1.099006 3.938998 3.938990 0.000000 21 H 3.067111 1.098164 3.854229 3.854301 1.799575 22 O 2.265037 1.424759 2.083986 3.241476 2.074607 23 O 1.392857 1.424773 3.241415 2.083995 2.074601 21 22 23 21 H 0.000000 22 O 2.073052 0.000000 23 O 2.073050 2.295781 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 2.110856 0.703256 -0.722297 2 6 0 2.110742 -0.703661 -0.722108 3 6 0 1.191449 -1.364137 0.079173 4 6 0 0.785760 -0.778634 1.416161 5 6 0 0.785838 0.779086 1.415938 6 6 0 1.191792 1.364151 0.078858 7 1 0 1.087486 -2.443756 -0.011636 8 1 0 2.653988 -1.244480 -1.493520 9 1 0 2.654191 1.243772 -1.493861 10 1 0 -0.187875 -1.183477 1.710733 11 1 0 1.498186 -1.141636 2.168596 12 1 0 -0.187804 1.184118 1.710246 13 1 0 1.498173 1.142227 2.168399 14 1 0 1.087930 2.443746 -0.012331 15 6 0 -0.755755 -0.694974 -0.973098 16 6 0 -0.755808 0.694685 -0.973365 17 6 0 -2.400847 0.000118 0.417983 18 1 0 -0.500970 -1.342696 -1.794746 19 1 0 -0.500772 1.342210 -1.795078 20 1 0 -2.195687 0.000302 1.497669 21 1 0 -3.484826 0.000126 0.242045 22 8 0 -1.812915 -1.147878 -0.187312 23 8 0 -1.812858 1.147903 -0.187686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115191 1.0149613 0.9504975 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8941902209 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 -0.000248 0.000026 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506564728 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 0.000023232 -0.000051566 0.000002472 2 6 0.000033174 0.000053077 0.000005750 3 6 -0.000111885 -0.000008943 0.000025056 4 6 0.000009270 0.000001680 -0.000039843 5 6 0.000008523 -0.000000890 -0.000035727 6 6 -0.000099349 0.000006210 0.000022370 7 1 0.000030736 -0.000005695 -0.000012977 8 1 -0.000005870 0.000004873 0.000008652 9 1 -0.000006175 -0.000004514 0.000009047 10 1 -0.000007140 -0.000012543 0.000047645 11 1 -0.000011537 -0.000000161 -0.000006749 12 1 -0.000008741 0.000012872 0.000046273 13 1 -0.000010903 0.000000356 -0.000006872 14 1 0.000027403 0.000005066 -0.000011189 15 6 0.000069609 -0.000133384 -0.000030970 16 6 0.000051370 0.000132040 -0.000024734 17 6 0.000084607 0.000000653 -0.000008924 18 1 -0.000022094 0.000017472 0.000031431 19 1 -0.000017951 -0.000017820 0.000027901 20 1 -0.000009223 -0.000000099 0.000010464 21 1 -0.000003205 0.000000641 -0.000014160 22 8 -0.000013817 0.000059354 -0.000021583 23 8 -0.000010033 -0.000058678 -0.000023333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133384 RMS 0.000038961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053738 RMS 0.000012633 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 --- -0.04030 0.00052 0.00091 0.00207 0.00373 Eigenvalues --- 0.00524 0.01372 0.01425 0.01478 0.01480 Eigenvalues --- 0.01791 0.01954 0.02286 0.02332 0.02499 Eigenvalues --- 0.02859 0.03064 0.03278 0.03282 0.03656 Eigenvalues --- 0.04010 0.04246 0.04684 0.04941 0.05223 Eigenvalues --- 0.05230 0.05355 0.05424 0.06078 0.06359 Eigenvalues --- 0.08154 0.08257 0.08776 0.09273 0.11104 Eigenvalues --- 0.11644 0.12034 0.12651 0.15397 0.16152 Eigenvalues --- 0.16858 0.18775 0.22886 0.23764 0.25385 Eigenvalues --- 0.25876 0.27423 0.28168 0.29651 0.30200 Eigenvalues --- 0.30796 0.31873 0.33140 0.33764 0.34975 Eigenvalues --- 0.34996 0.35867 0.35956 0.38580 0.38711 Eigenvalues --- 0.40519 0.40818 0.43027 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D86 1 -0.56729 -0.56398 0.17087 -0.16936 -0.14376 D83 R19 D73 D75 D5 1 0.14233 0.13250 0.11680 -0.11485 0.10563 RFO step: Lambda0=2.406333040D-07 Lambda=-1.08906588D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144166 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65869 0.00003 0.00000 -0.00007 -0.00007 2.65862 R2 2.62074 -0.00003 0.00000 0.00036 0.00036 2.62110 R3 2.05510 0.00000 0.00000 -0.00002 -0.00002 2.05508 R4 2.62078 -0.00004 0.00000 0.00006 0.00006 2.62084 R5 2.05509 0.00000 0.00000 0.00001 0.00001 2.05510 R6 2.86275 -0.00001 0.00000 -0.00018 -0.00018 2.86258 R7 2.05679 0.00000 0.00000 -0.00002 -0.00002 2.05677 R8 4.36958 0.00005 0.00000 0.00066 0.00066 4.37024 R9 2.94366 -0.00001 0.00000 -0.00009 -0.00010 2.94357 R10 2.06891 0.00001 0.00000 0.00004 0.00003 2.06895 R11 2.07481 0.00000 0.00000 0.00004 0.00004 2.07486 R12 2.86272 -0.00001 0.00000 0.00004 0.00004 2.86276 R13 2.06892 0.00001 0.00000 -0.00002 -0.00002 2.06890 R14 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 R15 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R16 4.37034 0.00005 0.00000 -0.00423 -0.00423 4.36611 R17 4.42294 0.00002 0.00000 0.01140 0.01140 4.43434 R18 4.42301 0.00002 0.00000 0.01149 0.01150 4.43451 R19 2.62608 -0.00005 0.00000 0.00004 0.00004 2.62611 R20 2.03492 -0.00001 0.00000 -0.00007 -0.00007 2.03484 R21 2.63220 0.00001 0.00000 -0.00024 -0.00024 2.63196 R22 2.03490 -0.00001 0.00000 0.00005 0.00005 2.03494 R23 2.63212 0.00001 0.00000 0.00029 0.00029 2.63241 R24 2.07682 0.00005 0.00000 0.00000 0.00000 2.07682 R25 2.07523 0.00000 0.00000 0.00004 0.00004 2.07527 R26 2.69240 0.00003 0.00000 0.00041 0.00041 2.69281 R27 2.69243 0.00003 0.00000 0.00024 0.00024 2.69267 A1 2.06737 -0.00001 0.00000 -0.00030 -0.00030 2.06707 A2 2.09111 0.00001 0.00000 0.00012 0.00012 2.09124 A3 2.09913 0.00000 0.00000 0.00013 0.00013 2.09927 A4 2.06732 0.00000 0.00000 0.00006 0.00006 2.06737 A5 2.09112 0.00000 0.00000 0.00007 0.00007 2.09119 A6 2.09916 0.00000 0.00000 -0.00003 -0.00003 2.09913 A7 2.09828 0.00000 0.00000 -0.00010 -0.00010 2.09818 A8 2.08002 0.00000 0.00000 0.00025 0.00025 2.08027 A9 1.72891 0.00000 0.00000 -0.00045 -0.00045 1.72845 A10 2.01687 0.00000 0.00000 0.00014 0.00014 2.01701 A11 1.63511 0.00000 0.00000 0.00031 0.00031 1.63541 A12 1.74026 -0.00001 0.00000 -0.00050 -0.00050 1.73976 A13 1.96747 0.00000 0.00000 -0.00009 -0.00009 1.96739 A14 1.90996 0.00001 0.00000 0.00064 0.00064 1.91060 A15 1.87893 -0.00001 0.00000 -0.00016 -0.00016 1.87877 A16 1.94966 -0.00001 0.00000 -0.00015 -0.00016 1.94950 A17 1.90783 0.00000 0.00000 -0.00012 -0.00012 1.90771 A18 1.84461 0.00000 0.00000 -0.00013 -0.00013 1.84448 A19 1.96747 0.00000 0.00000 -0.00003 -0.00003 1.96744 A20 1.94966 -0.00001 0.00000 -0.00019 -0.00019 1.94947 A21 1.90782 0.00000 0.00000 -0.00009 -0.00009 1.90773 A22 1.90996 0.00001 0.00000 0.00065 0.00065 1.91061 A23 1.87895 -0.00001 0.00000 -0.00035 -0.00035 1.87860 A24 1.84459 0.00000 0.00000 -0.00001 -0.00001 1.84458 A25 2.09835 0.00000 0.00000 -0.00061 -0.00061 2.09774 A26 2.08005 0.00000 0.00000 0.00007 0.00007 2.08012 A27 1.72876 0.00000 0.00000 0.00052 0.00053 1.72928 A28 2.01691 0.00000 0.00000 -0.00010 -0.00010 2.01681 A29 1.63495 0.00000 0.00000 0.00139 0.00139 1.63633 A30 1.74026 -0.00001 0.00000 -0.00047 -0.00047 1.73979 A31 2.15481 0.00001 0.00000 0.00059 0.00059 2.15540 A32 2.15481 0.00001 0.00000 0.00032 0.00031 2.15513 A33 1.86452 0.00000 0.00000 -0.00047 -0.00047 1.86404 A34 1.54471 -0.00002 0.00000 -0.00121 -0.00121 1.54349 A35 1.86326 0.00000 0.00000 0.00047 0.00047 1.86373 A36 2.21601 0.00001 0.00000 0.00035 0.00035 2.21636 A37 1.90205 0.00002 0.00000 0.00036 0.00036 1.90242 A38 1.99813 -0.00002 0.00000 0.00008 0.00008 1.99821 A39 1.86435 0.00000 0.00000 0.00061 0.00061 1.86496 A40 1.54446 -0.00002 0.00000 0.00040 0.00040 1.54486 A41 1.86322 0.00000 0.00000 0.00073 0.00073 1.86395 A42 2.21613 0.00001 0.00000 -0.00046 -0.00046 2.21567 A43 1.90213 0.00001 0.00000 -0.00015 -0.00015 1.90198 A44 1.99821 -0.00002 0.00000 -0.00045 -0.00045 1.99776 A45 1.91948 0.00002 0.00000 0.00014 0.00014 1.91962 A46 1.91822 -0.00001 0.00000 -0.00015 -0.00015 1.91807 A47 1.91819 -0.00001 0.00000 0.00002 0.00002 1.91821 A48 1.91693 0.00000 0.00000 -0.00009 -0.00009 1.91684 A49 1.91691 0.00000 0.00000 0.00004 0.00004 1.91695 A50 1.87361 0.00000 0.00000 0.00004 0.00004 1.87365 A51 1.06057 -0.00001 0.00000 -0.00323 -0.00322 1.05735 A52 1.82295 0.00001 0.00000 -0.00128 -0.00128 1.82166 A53 1.82291 0.00001 0.00000 -0.00102 -0.00103 1.82189 A54 1.86593 -0.00001 0.00000 0.00005 0.00005 1.86598 A55 1.86591 -0.00001 0.00000 0.00015 0.00015 1.86606 D1 0.00010 0.00000 0.00000 -0.00065 -0.00065 -0.00055 D2 2.90133 0.00000 0.00000 -0.00020 -0.00020 2.90113 D3 -2.90123 0.00000 0.00000 -0.00046 -0.00046 -2.90169 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 0.60186 0.00000 0.00000 0.00174 0.00174 0.60360 D6 -2.99699 0.00001 0.00000 0.00013 0.00013 -2.99686 D7 -1.13767 0.00000 0.00000 -0.00008 -0.00008 -1.13774 D8 -2.78113 0.00000 0.00000 0.00154 0.00154 -2.77959 D9 -0.09680 0.00001 0.00000 -0.00006 -0.00006 -0.09686 D10 1.76253 0.00000 0.00000 -0.00027 -0.00027 1.76226 D11 -0.60209 0.00000 0.00000 -0.00024 -0.00024 -0.60232 D12 2.99712 -0.00001 0.00000 -0.00097 -0.00097 2.99615 D13 1.13771 0.00000 0.00000 -0.00018 -0.00018 1.13753 D14 2.78101 0.00000 0.00000 -0.00071 -0.00071 2.78030 D15 0.09703 -0.00001 0.00000 -0.00144 -0.00144 0.09558 D16 -1.76238 0.00000 0.00000 -0.00065 -0.00065 -1.76303 D17 0.57035 0.00000 0.00000 -0.00010 -0.00010 0.57025 D18 2.75131 0.00000 0.00000 0.00012 0.00012 2.75143 D19 -1.53513 0.00000 0.00000 0.00021 0.00021 -1.53491 D20 -3.01308 0.00001 0.00000 0.00064 0.00065 -3.01243 D21 -0.83211 0.00001 0.00000 0.00087 0.00086 -0.83125 D22 1.16464 0.00001 0.00000 0.00096 0.00096 1.16559 D23 -1.22238 0.00000 0.00000 0.00027 0.00027 -1.22212 D24 0.95858 0.00000 0.00000 0.00049 0.00048 0.95907 D25 2.95533 0.00000 0.00000 0.00058 0.00058 2.95591 D26 -0.98586 0.00000 0.00000 0.00002 0.00002 -0.98584 D27 1.25444 0.00000 0.00000 -0.00015 -0.00015 1.25429 D28 -3.01886 -0.00002 0.00000 -0.00040 -0.00040 -3.01926 D29 1.13301 0.00000 0.00000 -0.00009 -0.00009 1.13292 D30 -2.90987 0.00001 0.00000 -0.00026 -0.00026 -2.91013 D31 -0.89999 -0.00002 0.00000 -0.00051 -0.00051 -0.90050 D32 -3.11304 0.00000 0.00000 0.00004 0.00004 -3.11300 D33 -0.87273 0.00001 0.00000 -0.00013 -0.00013 -0.87287 D34 1.13715 -0.00002 0.00000 -0.00038 -0.00038 1.13677 D35 -0.00016 0.00000 0.00000 0.00113 0.00113 0.00097 D36 2.15900 0.00001 0.00000 0.00182 0.00182 2.16082 D37 -2.08902 0.00001 0.00000 0.00164 0.00164 -2.08738 D38 -2.15931 -0.00001 0.00000 0.00047 0.00047 -2.15884 D39 -0.00015 0.00000 0.00000 0.00116 0.00116 0.00101 D40 2.03502 0.00000 0.00000 0.00098 0.00098 2.03600 D41 2.08869 -0.00001 0.00000 0.00079 0.00079 2.08948 D42 -2.03534 0.00000 0.00000 0.00148 0.00148 -2.03386 D43 -0.00017 0.00000 0.00000 0.00130 0.00130 0.00113 D44 -1.77745 0.00001 0.00000 0.00263 0.00263 -1.77482 D45 0.41380 0.00001 0.00000 0.00288 0.00288 0.41669 D46 2.48698 0.00001 0.00000 0.00258 0.00258 2.48955 D47 -0.57005 0.00000 0.00000 -0.00200 -0.00200 -0.57205 D48 3.01304 -0.00001 0.00000 -0.00050 -0.00050 3.01254 D49 1.22242 0.00000 0.00000 -0.00065 -0.00065 1.22177 D50 -2.75102 0.00000 0.00000 -0.00222 -0.00222 -2.75324 D51 0.83207 -0.00001 0.00000 -0.00072 -0.00072 0.83135 D52 -0.95855 0.00000 0.00000 -0.00088 -0.00087 -0.95942 D53 1.53542 0.00000 0.00000 -0.00236 -0.00235 1.53307 D54 -1.16468 -0.00001 0.00000 -0.00086 -0.00086 -1.16553 D55 -2.95529 0.00000 0.00000 -0.00101 -0.00101 -2.95630 D56 -0.41355 -0.00001 0.00000 -0.00466 -0.00466 -0.41821 D57 1.77770 -0.00001 0.00000 -0.00435 -0.00435 1.77335 D58 -2.48671 -0.00001 0.00000 -0.00444 -0.00444 -2.49115 D59 0.98582 0.00000 0.00000 0.00021 0.00021 0.98603 D60 -1.25449 0.00000 0.00000 0.00043 0.00043 -1.25406 D61 3.01881 0.00002 0.00000 0.00069 0.00069 3.01950 D62 -1.13306 0.00000 0.00000 0.00043 0.00044 -1.13263 D63 2.90981 -0.00001 0.00000 0.00065 0.00065 2.91047 D64 0.89993 0.00002 0.00000 0.00091 0.00091 0.90084 D65 3.11298 0.00000 0.00000 0.00030 0.00030 3.11328 D66 0.87267 -0.00001 0.00000 0.00052 0.00052 0.87319 D67 -1.13721 0.00002 0.00000 0.00078 0.00078 -1.13643 D68 -0.44780 -0.00001 0.00000 -0.00331 -0.00331 -0.45111 D69 1.27459 -0.00001 0.00000 -0.00438 -0.00438 1.27021 D70 0.44769 0.00001 0.00000 0.00410 0.00410 0.45178 D71 -1.27476 0.00001 0.00000 0.00561 0.00561 -1.26915 D72 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D73 1.76518 -0.00002 0.00000 0.00077 0.00077 1.76595 D74 -2.00695 -0.00001 0.00000 -0.00115 -0.00115 -2.00810 D75 -1.76556 0.00002 0.00000 0.00179 0.00179 -1.76377 D76 -0.00040 0.00000 0.00000 0.00261 0.00261 0.00222 D77 2.51066 0.00001 0.00000 0.00069 0.00069 2.51135 D78 2.00707 0.00001 0.00000 0.00043 0.00042 2.00749 D79 -2.51095 -0.00001 0.00000 0.00125 0.00125 -2.50970 D80 0.00011 0.00000 0.00000 -0.00067 -0.00067 -0.00056 D81 1.90844 0.00001 0.00000 0.00187 0.00187 1.91031 D82 -0.09943 0.00000 0.00000 0.00200 0.00200 -0.09743 D83 -2.69656 -0.00002 0.00000 0.00073 0.00073 -2.69583 D84 -1.90844 -0.00001 0.00000 -0.00194 -0.00194 -1.91038 D85 0.09926 0.00000 0.00000 -0.00093 -0.00093 0.09833 D86 2.69684 0.00002 0.00000 -0.00261 -0.00261 2.69423 D87 2.59207 0.00000 0.00000 0.00175 0.00175 2.59383 D88 -2.59203 -0.00001 0.00000 -0.00198 -0.00198 -2.59401 D89 0.47961 0.00000 0.00000 0.00187 0.00187 0.48148 D90 1.57869 -0.00001 0.00000 -0.00187 -0.00186 1.57682 D91 -1.57869 0.00001 0.00000 0.00190 0.00190 -1.57678 D92 -0.47961 0.00000 0.00000 -0.00183 -0.00183 -0.48144 D93 -1.92670 0.00002 0.00000 -0.00252 -0.00252 -1.92922 D94 2.24249 0.00000 0.00000 -0.00254 -0.00254 2.23995 D95 0.15903 0.00000 0.00000 -0.00256 -0.00256 0.15647 D96 1.92678 -0.00002 0.00000 0.00201 0.00201 1.92879 D97 -2.24244 0.00000 0.00000 0.00222 0.00222 -2.24023 D98 -0.15897 0.00000 0.00000 0.00215 0.00215 -0.15681 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009460 0.001800 NO RMS Displacement 0.001441 0.001200 NO Predicted change in Energy=-4.242421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117832 -0.703411 -0.656964 2 6 0 -2.118090 0.703470 -0.656701 3 6 0 -1.174287 1.364240 0.115365 4 6 0 -0.727003 0.778924 1.438994 5 6 0 -0.727057 -0.778746 1.438800 6 6 0 -1.173113 -1.363814 0.114535 7 1 0 -1.072736 2.443761 0.020878 8 1 0 -2.685743 1.244245 -1.410371 9 1 0 -2.685270 -1.244150 -1.410804 10 1 0 0.255259 1.183638 1.703651 11 1 0 -1.415873 1.141810 2.213141 12 1 0 0.254900 -1.183552 1.704342 13 1 0 -1.416808 -1.141798 2.212059 14 1 0 -1.071541 -2.443353 0.020174 15 6 0 0.738877 0.694714 -0.998103 16 6 0 0.738256 -0.694965 -0.997877 17 6 0 2.429366 -0.000352 0.337657 18 1 0 0.457102 1.342557 -1.810743 19 1 0 0.457548 -1.342266 -1.811390 20 1 0 2.261848 -0.000257 1.423823 21 1 0 3.506567 -0.000414 0.124008 22 8 0 1.820727 1.147807 -0.247019 23 8 0 1.820471 -1.148281 -0.247017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406881 0.000000 3 C 2.400406 1.386891 0.000000 4 C 2.919720 2.516496 1.514811 0.000000 5 C 2.516378 2.919428 2.558102 1.557670 0.000000 6 C 1.387024 2.400302 2.728054 2.558228 1.514909 7 H 3.384729 2.140208 1.088396 2.214106 3.537591 8 H 2.164142 1.087514 2.150992 3.488849 4.005836 9 H 1.087501 2.164160 3.378751 4.006119 3.488760 10 H 3.842528 3.381509 2.144498 1.094840 2.210439 11 H 3.483546 2.986845 2.123324 1.097967 2.182340 12 H 3.381739 3.842715 3.325458 2.210397 1.094815 13 H 2.985785 3.482325 3.276456 2.182345 1.097949 14 H 2.140242 3.384659 3.810168 3.537630 2.214065 15 C 3.198736 2.877306 2.312633 2.845231 3.202896 16 C 2.876375 3.198552 3.022823 3.202761 2.844566 17 C 4.707501 4.707809 3.859772 3.432619 3.432407 18 H 3.485323 2.893417 2.524241 3.504366 4.057301 19 H 2.893686 3.486008 3.701411 4.058030 3.504936 20 H 4.899561 4.899761 3.921854 3.088783 3.088660 21 H 5.721712 5.722038 4.875730 4.501074 4.500894 22 O 4.371192 3.984916 3.024612 3.077279 3.611758 23 O 3.984494 4.371393 3.925895 3.611976 3.077081 6 7 8 9 10 6 C 0.000000 7 H 3.810049 0.000000 8 H 3.378663 2.467611 0.000000 9 H 2.151185 4.272080 2.488396 0.000000 10 H 3.324913 2.486605 4.283725 4.923484 0.000000 11 H 3.277382 2.572710 3.840951 4.520747 1.747573 12 H 2.144575 4.213558 4.923720 4.283971 2.367191 13 H 2.123272 4.216146 4.519447 3.839871 2.908941 14 H 1.088404 4.887114 4.272059 2.467773 4.213022 15 C 3.021788 2.716510 3.492846 3.956551 2.787904 16 C 2.310444 3.764194 3.956572 3.491797 3.325762 17 C 3.858324 4.282376 5.546978 5.546499 2.827457 18 H 3.699830 2.628286 3.169770 4.089683 3.523771 19 H 2.523630 4.475821 4.090371 3.169763 4.333201 20 H 3.920776 4.365882 5.836103 5.835782 2.346553 21 H 4.874254 5.191785 6.499861 6.499336 3.803716 22 O 3.924544 3.181728 4.655208 5.232578 2.501418 23 O 3.023031 4.620084 5.232928 4.654599 3.419480 11 12 13 14 15 11 H 0.000000 12 H 2.908207 0.000000 13 H 2.283608 1.747606 0.000000 14 H 4.216759 2.486557 2.572472 0.000000 15 C 3.892934 3.326458 4.280758 3.763238 0.000000 16 C 4.280731 2.788250 3.891998 2.714526 1.389679 17 C 4.428073 2.827736 4.428242 4.280817 2.263874 18 H 4.442970 4.333352 5.085911 4.474608 1.076792 19 H 5.086963 3.525142 4.443145 2.627762 2.211304 20 H 3.931026 2.346640 3.931531 4.364680 2.944172 21 H 5.468049 3.804025 5.468302 5.190164 3.066340 22 O 4.065465 3.419775 4.665939 4.618770 1.392775 23 O 4.665920 2.502010 4.065349 3.179989 2.265084 16 17 18 19 20 16 C 0.000000 17 C 2.264065 0.000000 18 H 2.211627 3.210740 0.000000 19 H 1.076846 3.210483 2.684823 0.000000 20 H 2.944246 1.099008 3.939882 3.939935 0.000000 21 H 3.066687 1.098184 3.853059 3.852642 1.799679 22 O 2.265247 1.424976 2.083898 3.241293 2.074693 23 O 1.393009 1.424899 3.241649 2.083855 2.074724 21 22 23 21 H 0.000000 22 O 2.073193 0.000000 23 O 2.073205 2.296088 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 2.109983 0.704498 -0.722708 2 6 0 2.110575 -0.702383 -0.723693 3 6 0 1.192270 -1.364072 0.077774 4 6 0 0.787694 -0.780028 1.415632 5 6 0 0.787380 0.777642 1.416808 6 6 0 1.190438 1.363981 0.079386 7 1 0 1.087979 -2.443536 -0.014346 8 1 0 2.653797 -1.242353 -1.495723 9 1 0 2.652733 1.246042 -1.493949 10 1 0 -0.185445 -1.185229 1.711417 11 1 0 1.501213 -1.143410 2.166881 12 1 0 -0.185613 1.181961 1.714181 13 1 0 1.501583 1.140197 2.167781 14 1 0 1.085630 2.443575 -0.010706 15 6 0 -0.755903 -0.694071 -0.972936 16 6 0 -0.755598 0.695607 -0.971506 17 6 0 -2.402675 -0.000612 0.417165 18 1 0 -0.500286 -1.341132 -1.794796 19 1 0 -0.501375 1.343690 -1.793064 20 1 0 -2.200277 -0.001611 1.497374 21 1 0 -3.486195 -0.000643 0.238305 22 8 0 -1.812908 -1.148102 -0.187813 23 8 0 -1.813184 1.147986 -0.185797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116373 1.0146776 0.9502228 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8559018357 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000489 -0.000164 -0.000115 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506564951 A.U. after 8 cycles NFock= 8 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 0.000023300 0.000011721 0.000002896 2 6 -0.000031765 -0.000019626 -0.000009294 3 6 0.000048634 -0.000001917 -0.000014399 4 6 -0.000008818 0.000004044 0.000022769 5 6 -0.000007088 -0.000008606 0.000001913 6 6 -0.000017485 0.000018739 0.000003958 7 1 -0.000013126 0.000002170 0.000002650 8 1 -0.000000499 -0.000002048 -0.000000028 9 1 0.000001776 0.000000120 -0.000002553 10 1 0.000007413 0.000004939 -0.000012056 11 1 0.000004652 -0.000002060 -0.000000121 12 1 0.000017091 -0.000006676 -0.000006205 13 1 0.000003445 0.000000778 0.000002096 14 1 0.000004699 0.000001094 -0.000008446 15 6 -0.000054972 0.000041328 0.000032777 16 6 0.000043553 -0.000034843 0.000001177 17 6 -0.000049028 -0.000003147 -0.000039984 18 1 0.000015001 0.000001859 -0.000012286 19 1 -0.000008774 -0.000001474 0.000007729 20 1 -0.000014465 0.000000221 -0.000005963 21 1 -0.000000613 -0.000003617 -0.000004146 22 8 0.000029172 -0.000057043 0.000015408 23 8 0.000007896 0.000054045 0.000022110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057043 RMS 0.000020370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049533 RMS 0.000007428 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 --- -0.03999 0.00051 0.00113 0.00208 0.00376 Eigenvalues --- 0.00539 0.01372 0.01427 0.01474 0.01480 Eigenvalues --- 0.01779 0.01955 0.02287 0.02329 0.02500 Eigenvalues --- 0.02858 0.03065 0.03281 0.03284 0.03656 Eigenvalues --- 0.04016 0.04246 0.04684 0.04934 0.05223 Eigenvalues --- 0.05231 0.05355 0.05419 0.06065 0.06359 Eigenvalues --- 0.08154 0.08262 0.08778 0.09277 0.11104 Eigenvalues --- 0.11644 0.12035 0.12652 0.15399 0.16156 Eigenvalues --- 0.16859 0.18781 0.22887 0.23765 0.25387 Eigenvalues --- 0.25875 0.27420 0.28170 0.29651 0.30200 Eigenvalues --- 0.30796 0.31873 0.33141 0.33768 0.34975 Eigenvalues --- 0.34996 0.35867 0.35956 0.38580 0.38711 Eigenvalues --- 0.40521 0.40820 0.43027 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D86 1 -0.56826 -0.56304 0.17089 -0.16887 -0.14787 D83 R19 D73 D75 D5 1 0.14592 0.13237 0.11665 -0.11426 0.10638 RFO step: Lambda0=1.559646000D-08 Lambda=-3.41040486D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076442 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65862 -0.00001 0.00000 0.00000 0.00000 2.65862 R2 2.62110 -0.00001 0.00000 -0.00037 -0.00037 2.62073 R3 2.05508 0.00000 0.00000 0.00003 0.00003 2.05511 R4 2.62084 0.00002 0.00000 0.00030 0.00030 2.62114 R5 2.05510 0.00000 0.00000 -0.00003 -0.00003 2.05507 R6 2.86258 0.00001 0.00000 0.00025 0.00025 2.86283 R7 2.05677 0.00000 0.00000 0.00002 0.00002 2.05679 R8 4.37024 -0.00002 0.00000 -0.00516 -0.00516 4.36508 R9 2.94357 0.00000 0.00000 0.00004 0.00004 2.94361 R10 2.06895 0.00000 0.00000 -0.00004 -0.00004 2.06891 R11 2.07486 0.00000 0.00000 -0.00005 -0.00005 2.07481 R12 2.86276 0.00000 0.00000 -0.00023 -0.00023 2.86253 R13 2.06890 0.00000 0.00000 0.00009 0.00009 2.06899 R14 2.07482 0.00000 0.00000 0.00004 0.00004 2.07486 R15 2.05679 0.00000 0.00000 -0.00002 -0.00002 2.05677 R16 4.36611 -0.00001 0.00000 0.00561 0.00561 4.37172 R17 4.43434 0.00000 0.00000 0.00018 0.00018 4.43452 R18 4.43451 -0.00001 0.00000 -0.00006 -0.00006 4.43445 R19 2.62611 0.00001 0.00000 0.00000 0.00000 2.62611 R20 2.03484 0.00001 0.00000 0.00013 0.00013 2.03498 R21 2.63196 -0.00001 0.00000 0.00055 0.00055 2.63251 R22 2.03494 0.00000 0.00000 -0.00014 -0.00014 2.03481 R23 2.63241 -0.00002 0.00000 -0.00062 -0.00062 2.63178 R24 2.07682 -0.00001 0.00000 -0.00001 -0.00001 2.07681 R25 2.07527 0.00000 0.00000 0.00002 0.00002 2.07528 R26 2.69281 -0.00004 0.00000 -0.00035 -0.00035 2.69247 R27 2.69267 -0.00005 0.00000 0.00003 0.00003 2.69270 A1 2.06707 0.00001 0.00000 0.00041 0.00041 2.06748 A2 2.09124 0.00000 0.00000 -0.00006 -0.00006 2.09117 A3 2.09927 0.00000 0.00000 -0.00018 -0.00018 2.09908 A4 2.06737 -0.00001 0.00000 -0.00040 -0.00040 2.06698 A5 2.09119 0.00000 0.00000 0.00006 0.00006 2.09125 A6 2.09913 0.00001 0.00000 0.00017 0.00017 2.09930 A7 2.09818 0.00000 0.00000 -0.00050 -0.00050 2.09768 A8 2.08027 0.00000 0.00000 -0.00024 -0.00024 2.08004 A9 1.72845 0.00000 0.00000 0.00105 0.00105 1.72951 A10 2.01701 0.00000 0.00000 -0.00025 -0.00025 2.01675 A11 1.63541 0.00000 0.00000 0.00111 0.00111 1.63652 A12 1.73976 0.00000 0.00000 0.00004 0.00004 1.73980 A13 1.96739 0.00000 0.00000 0.00006 0.00006 1.96745 A14 1.91060 -0.00001 0.00000 -0.00002 -0.00002 1.91058 A15 1.87877 0.00000 0.00000 -0.00018 -0.00018 1.87859 A16 1.94950 0.00000 0.00000 -0.00003 -0.00003 1.94947 A17 1.90771 0.00000 0.00000 0.00004 0.00004 1.90774 A18 1.84448 0.00000 0.00000 0.00013 0.00013 1.84461 A19 1.96744 0.00000 0.00000 -0.00008 -0.00008 1.96736 A20 1.94947 0.00000 0.00000 0.00005 0.00005 1.94952 A21 1.90773 0.00000 0.00000 -0.00003 -0.00003 1.90770 A22 1.91061 0.00000 0.00000 -0.00003 -0.00003 1.91058 A23 1.87860 0.00000 0.00000 0.00023 0.00023 1.87883 A24 1.84458 0.00000 0.00000 -0.00014 -0.00014 1.84445 A25 2.09774 0.00001 0.00000 0.00064 0.00064 2.09838 A26 2.08012 0.00000 0.00000 0.00017 0.00017 2.08029 A27 1.72928 0.00000 0.00000 -0.00112 -0.00112 1.72817 A28 2.01681 0.00000 0.00000 0.00028 0.00028 2.01709 A29 1.63633 0.00000 0.00000 -0.00125 -0.00125 1.63509 A30 1.73979 0.00000 0.00000 -0.00007 -0.00007 1.73972 A31 2.15540 -0.00001 0.00000 -0.00027 -0.00027 2.15513 A32 2.15513 -0.00001 0.00000 0.00034 0.00034 2.15547 A33 1.86404 0.00000 0.00000 0.00118 0.00118 1.86523 A34 1.54349 0.00000 0.00000 0.00174 0.00174 1.54523 A35 1.86373 0.00001 0.00000 0.00030 0.00030 1.86403 A36 2.21636 0.00000 0.00000 -0.00082 -0.00082 2.21553 A37 1.90242 -0.00002 0.00000 -0.00061 -0.00061 1.90180 A38 1.99821 0.00001 0.00000 -0.00057 -0.00058 1.99763 A39 1.86496 0.00000 0.00000 -0.00122 -0.00122 1.86374 A40 1.54486 0.00000 0.00000 -0.00186 -0.00186 1.54300 A41 1.86395 0.00001 0.00000 -0.00030 -0.00030 1.86365 A42 2.21567 0.00000 0.00000 0.00097 0.00097 2.21664 A43 1.90198 0.00000 0.00000 0.00055 0.00055 1.90253 A44 1.99776 0.00000 0.00000 0.00060 0.00060 1.99836 A45 1.91962 0.00000 0.00000 -0.00001 -0.00001 1.91961 A46 1.91807 0.00000 0.00000 0.00016 0.00016 1.91824 A47 1.91821 0.00000 0.00000 -0.00020 -0.00020 1.91801 A48 1.91684 0.00000 0.00000 0.00015 0.00015 1.91699 A49 1.91695 -0.00001 0.00000 -0.00014 -0.00014 1.91681 A50 1.87365 0.00001 0.00000 0.00004 0.00004 1.87368 A51 1.05735 0.00001 0.00000 0.00001 0.00001 1.05736 A52 1.82166 0.00000 0.00000 0.00018 0.00018 1.82185 A53 1.82189 0.00000 0.00000 -0.00034 -0.00034 1.82155 A54 1.86598 0.00001 0.00000 0.00013 0.00013 1.86611 A55 1.86606 0.00000 0.00000 -0.00008 -0.00008 1.86598 D1 -0.00055 0.00001 0.00000 0.00147 0.00147 0.00092 D2 2.90113 0.00000 0.00000 0.00074 0.00074 2.90187 D3 -2.90169 0.00000 0.00000 0.00077 0.00077 -2.90093 D4 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D5 0.60360 0.00000 0.00000 -0.00179 -0.00179 0.60181 D6 -2.99686 0.00000 0.00000 0.00094 0.00094 -2.99592 D7 -1.13774 -0.00001 0.00000 0.00021 0.00021 -1.13753 D8 -2.77959 0.00000 0.00000 -0.00106 -0.00106 -2.78065 D9 -0.09686 0.00000 0.00000 0.00167 0.00167 -0.09519 D10 1.76226 0.00000 0.00000 0.00094 0.00094 1.76320 D11 -0.60232 0.00000 0.00000 -0.00155 -0.00155 -0.60387 D12 2.99615 0.00000 0.00000 0.00092 0.00092 2.99707 D13 1.13753 0.00000 0.00000 0.00029 0.00029 1.13782 D14 2.78030 0.00000 0.00000 -0.00080 -0.00080 2.77950 D15 0.09558 0.00000 0.00000 0.00168 0.00168 0.09726 D16 -1.76303 0.00000 0.00000 0.00104 0.00104 -1.76199 D17 0.57025 0.00000 0.00000 0.00218 0.00218 0.57242 D18 2.75143 0.00000 0.00000 0.00217 0.00216 2.75359 D19 -1.53491 0.00000 0.00000 0.00221 0.00221 -1.53270 D20 -3.01243 0.00000 0.00000 -0.00021 -0.00021 -3.01264 D21 -0.83125 -0.00001 0.00000 -0.00022 -0.00022 -0.83147 D22 1.16559 0.00000 0.00000 -0.00017 -0.00017 1.16543 D23 -1.22212 0.00000 0.00000 0.00036 0.00036 -1.22176 D24 0.95907 0.00000 0.00000 0.00035 0.00035 0.95941 D25 2.95591 0.00000 0.00000 0.00040 0.00040 2.95630 D26 -0.98584 0.00000 0.00000 -0.00025 -0.00025 -0.98609 D27 1.25429 0.00000 0.00000 -0.00025 -0.00025 1.25404 D28 -3.01926 0.00001 0.00000 -0.00026 -0.00026 -3.01952 D29 1.13292 0.00000 0.00000 -0.00033 -0.00033 1.13259 D30 -2.91013 0.00000 0.00000 -0.00033 -0.00033 -2.91046 D31 -0.90050 0.00001 0.00000 -0.00034 -0.00034 -0.90084 D32 -3.11300 0.00000 0.00000 -0.00033 -0.00033 -3.11333 D33 -0.87287 0.00000 0.00000 -0.00033 -0.00033 -0.87320 D34 1.13677 0.00001 0.00000 -0.00034 -0.00034 1.13642 D35 0.00097 0.00000 0.00000 -0.00246 -0.00246 -0.00149 D36 2.16082 -0.00001 0.00000 -0.00252 -0.00252 2.15830 D37 -2.08738 0.00000 0.00000 -0.00268 -0.00268 -2.09005 D38 -2.15884 0.00001 0.00000 -0.00245 -0.00245 -2.16129 D39 0.00101 0.00000 0.00000 -0.00251 -0.00251 -0.00151 D40 2.03600 0.00000 0.00000 -0.00267 -0.00267 2.03333 D41 2.08948 0.00000 0.00000 -0.00262 -0.00262 2.08686 D42 -2.03386 0.00000 0.00000 -0.00268 -0.00268 -2.03654 D43 0.00113 0.00000 0.00000 -0.00284 -0.00284 -0.00171 D44 -1.77482 0.00000 0.00000 0.00176 0.00176 -1.77307 D45 0.41669 0.00000 0.00000 0.00179 0.00179 0.41848 D46 2.48955 0.00000 0.00000 0.00191 0.00190 2.49146 D47 -0.57205 0.00000 0.00000 0.00241 0.00241 -0.56964 D48 3.01254 0.00000 0.00000 -0.00019 -0.00020 3.01234 D49 1.22177 0.00000 0.00000 0.00046 0.00046 1.22223 D50 -2.75324 0.00000 0.00000 0.00242 0.00242 -2.75081 D51 0.83135 0.00000 0.00000 -0.00018 -0.00018 0.83117 D52 -0.95942 0.00000 0.00000 0.00048 0.00048 -0.95895 D53 1.53307 0.00000 0.00000 0.00248 0.00248 1.53554 D54 -1.16553 0.00000 0.00000 -0.00013 -0.00013 -1.16566 D55 -2.95630 0.00000 0.00000 0.00053 0.00053 -2.95578 D56 -0.41821 0.00000 0.00000 0.00205 0.00205 -0.41616 D57 1.77335 0.00000 0.00000 0.00196 0.00196 1.77531 D58 -2.49115 0.00000 0.00000 0.00214 0.00214 -2.48901 D59 0.98603 0.00000 0.00000 -0.00022 -0.00022 0.98580 D60 -1.25406 0.00000 0.00000 -0.00033 -0.00033 -1.25439 D61 3.01950 0.00000 0.00000 -0.00033 -0.00033 3.01917 D62 -1.13263 -0.00001 0.00000 -0.00040 -0.00040 -1.13303 D63 2.91047 -0.00001 0.00000 -0.00051 -0.00051 2.90996 D64 0.90084 -0.00001 0.00000 -0.00051 -0.00051 0.90033 D65 3.11328 0.00000 0.00000 -0.00040 -0.00040 3.11288 D66 0.87319 0.00000 0.00000 -0.00051 -0.00051 0.87269 D67 -1.13643 -0.00001 0.00000 -0.00051 -0.00051 -1.13694 D68 -0.45111 0.00000 0.00000 -0.00071 -0.00071 -0.45182 D69 1.27021 0.00000 0.00000 -0.00121 -0.00121 1.26900 D70 0.45178 0.00000 0.00000 -0.00099 -0.00099 0.45079 D71 -1.26915 0.00000 0.00000 -0.00139 -0.00139 -1.27054 D72 -0.00005 0.00000 0.00000 0.00011 0.00011 0.00007 D73 1.76595 -0.00001 0.00000 -0.00293 -0.00293 1.76302 D74 -2.00810 0.00000 0.00000 0.00082 0.00082 -2.00728 D75 -1.76377 0.00000 0.00000 -0.00280 -0.00280 -1.76658 D76 0.00222 -0.00001 0.00000 -0.00585 -0.00585 -0.00363 D77 2.51135 -0.00001 0.00000 -0.00209 -0.00209 2.50926 D78 2.00749 0.00001 0.00000 0.00078 0.00077 2.00827 D79 -2.50970 0.00000 0.00000 -0.00227 -0.00227 -2.51197 D80 -0.00056 0.00001 0.00000 0.00148 0.00148 0.00092 D81 1.91031 0.00000 0.00000 0.00012 0.00012 1.91044 D82 -0.09743 0.00000 0.00000 -0.00111 -0.00111 -0.09854 D83 -2.69583 0.00001 0.00000 0.00207 0.00207 -2.69375 D84 -1.91038 0.00000 0.00000 0.00004 0.00004 -1.91034 D85 0.09833 -0.00001 0.00000 -0.00126 -0.00126 0.09707 D86 2.69423 0.00000 0.00000 0.00212 0.00212 2.69636 D87 2.59383 0.00000 0.00000 0.00025 0.00025 2.59408 D88 -2.59401 0.00001 0.00000 0.00024 0.00024 -2.59378 D89 0.48148 0.00000 0.00000 -0.00003 -0.00003 0.48144 D90 1.57682 0.00001 0.00000 -0.00005 -0.00005 1.57677 D91 -1.57678 -0.00001 0.00000 -0.00006 -0.00006 -1.57685 D92 -0.48144 0.00000 0.00000 -0.00008 -0.00008 -0.48152 D93 -1.92922 0.00000 0.00000 0.00046 0.00046 -1.92876 D94 2.23995 0.00000 0.00000 0.00027 0.00027 2.24022 D95 0.15647 0.00000 0.00000 0.00034 0.00034 0.15680 D96 1.92879 0.00000 0.00000 0.00068 0.00068 1.92947 D97 -2.24023 0.00000 0.00000 0.00045 0.00045 -2.23977 D98 -0.15681 0.00000 0.00000 0.00057 0.00057 -0.15624 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003248 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-1.627242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118200 -0.703296 -0.656795 2 6 0 -2.117765 0.703584 -0.656926 3 6 0 -1.172815 1.363698 0.114582 4 6 0 -0.727029 0.778443 1.438896 5 6 0 -0.727043 -0.779247 1.438917 6 6 0 -1.174774 -1.364352 0.115374 7 1 0 -1.071245 2.443261 0.020452 8 1 0 -2.685071 1.244475 -1.410750 9 1 0 -2.685858 -1.243914 -1.410581 10 1 0 0.254907 1.183183 1.704631 11 1 0 -1.416910 1.141447 2.212049 12 1 0 0.255305 -1.184058 1.703189 13 1 0 -1.415635 -1.142183 2.213291 14 1 0 -1.073260 -2.443849 0.020599 15 6 0 0.738131 0.695214 -0.997653 16 6 0 0.739089 -0.694464 -0.998298 17 6 0 2.429360 0.000401 0.337631 18 1 0 0.457774 1.342581 -1.811255 19 1 0 0.456935 -1.342365 -1.810735 20 1 0 2.261907 0.000033 1.423799 21 1 0 3.506559 0.000500 0.123925 22 8 0 1.820441 1.148351 -0.246717 23 8 0 1.820765 -1.147635 -0.247184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406880 0.000000 3 C 2.400258 1.387049 0.000000 4 C 2.919388 2.516390 1.514944 0.000000 5 C 2.516564 2.919838 2.558278 1.557690 0.000000 6 C 1.386829 2.400425 2.728051 2.558076 1.514785 7 H 3.384612 2.140215 1.088409 2.214066 3.537665 8 H 2.164163 1.087497 2.151225 3.488782 4.006236 9 H 1.087519 2.164134 3.378618 4.005803 3.488912 10 H 3.842756 3.381795 2.144582 1.094819 2.210420 11 H 3.482118 2.985622 2.123286 1.097940 2.182365 12 H 3.381447 3.842499 3.324795 2.210485 1.094861 13 H 2.987241 3.483961 3.277648 2.182354 1.097970 14 H 2.140161 3.384726 3.810008 3.537600 2.214135 15 C 3.198538 2.876162 2.309903 2.844361 3.202755 16 C 2.877639 3.198858 3.021575 3.202948 2.845478 17 C 4.707906 4.707436 3.857978 3.432336 3.432719 18 H 3.486264 2.893820 2.523513 3.505067 4.058271 19 H 2.893322 3.485149 3.699420 4.057056 3.504161 20 H 4.899886 4.899584 3.920580 3.088671 3.088903 21 H 5.722130 5.721633 4.873904 4.500846 4.501177 22 O 4.371459 3.984414 3.022663 3.076968 3.612017 23 O 3.985056 4.371147 3.924181 3.611634 3.077332 6 7 8 9 10 6 C 0.000000 7 H 3.810203 0.000000 8 H 3.378762 2.467765 0.000000 9 H 2.150912 4.272013 2.488389 0.000000 10 H 3.325606 2.486551 4.284020 4.923763 0.000000 11 H 3.276233 2.572411 3.839729 4.519251 1.747623 12 H 2.144478 4.212931 4.923434 4.283642 2.367242 13 H 2.123353 4.216937 4.521203 3.841388 2.908052 14 H 1.088395 4.887111 4.272052 2.467508 4.213710 15 C 3.023218 2.714047 3.491511 3.956568 2.788182 16 C 2.313415 3.763042 3.956574 3.493156 3.326533 17 C 3.860276 4.280468 5.546347 5.547073 2.827704 18 H 3.701972 2.627651 3.169780 4.090589 3.525340 19 H 2.524451 4.474321 4.089490 3.169694 4.333245 20 H 3.922281 4.364476 5.835743 5.836222 2.346649 21 H 4.876246 5.189806 6.499153 6.499947 3.804026 22 O 3.926334 3.179626 4.654444 5.232995 2.501974 23 O 3.025172 4.618430 5.232460 4.655364 3.419680 11 12 13 14 15 11 H 0.000000 12 H 2.909161 0.000000 13 H 2.283631 1.747569 0.000000 14 H 4.216029 2.486618 2.572830 0.000000 15 C 3.891723 3.325557 4.280759 3.764531 0.000000 16 C 4.280798 2.787792 3.893275 2.717188 1.389679 17 C 4.428230 2.827403 4.428046 4.282898 2.264068 18 H 4.443183 4.333154 5.087306 4.476249 1.076863 19 H 5.085608 3.523263 4.442902 2.628412 2.211765 20 H 3.931648 2.346610 3.930937 4.366333 2.944248 21 H 5.468324 3.803670 5.468014 5.192328 3.066718 22 O 4.065221 3.419345 4.665873 4.620483 1.393066 23 O 4.665862 2.501189 4.065495 3.182336 2.265258 16 17 18 19 20 16 C 0.000000 17 C 2.263749 0.000000 18 H 2.211242 3.210344 0.000000 19 H 1.076773 3.210757 2.684946 0.000000 20 H 2.944122 1.099000 3.939912 3.939818 0.000000 21 H 3.066146 1.098193 3.852427 3.853104 1.799676 22 O 2.264986 1.424793 2.083834 3.241754 2.074645 23 O 1.392680 1.424916 3.241179 2.083902 2.074592 21 22 23 21 H 0.000000 22 O 2.073146 0.000000 23 O 2.073123 2.295987 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 2.110759 0.701761 -0.724003 2 6 0 2.109838 -0.705117 -0.722430 3 6 0 1.189980 -1.363953 0.079880 4 6 0 0.787244 -0.776953 1.417150 5 6 0 0.787791 0.780735 1.415299 6 6 0 1.192897 1.364095 0.077332 7 1 0 1.085064 -2.443589 -0.009636 8 1 0 2.652406 -1.247121 -1.493471 9 1 0 2.654050 1.241266 -1.496316 10 1 0 -0.185770 -1.181003 1.714833 11 1 0 1.501524 -1.139300 2.168137 12 1 0 -0.185404 1.186235 1.710561 13 1 0 1.501072 1.144330 2.166676 14 1 0 1.088756 2.443518 -0.015424 15 6 0 -0.755541 -0.696064 -0.971084 16 6 0 -0.756044 0.693612 -0.973368 17 6 0 -2.402684 0.000980 0.417098 18 1 0 -0.501734 -1.344506 -1.792509 19 1 0 -0.499959 1.340439 -1.795242 20 1 0 -2.200363 0.002577 1.497313 21 1 0 -3.486203 0.001038 0.238168 22 8 0 -1.813279 -1.147896 -0.185164 23 8 0 -1.812832 1.148089 -0.188378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116602 1.0146588 0.9502116 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8571982409 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001063 0.000002 0.000250 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506564866 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049197 0.000011503 -0.000011091 2 6 0.000043498 0.000002110 0.000009844 3 6 -0.000048166 -0.000014838 0.000015209 4 6 0.000000235 0.000004462 -0.000011457 5 6 -0.000002655 0.000003615 0.000024364 6 6 0.000062481 -0.000014496 -0.000014956 7 1 0.000012926 -0.000002462 -0.000009652 8 1 0.000002388 0.000001150 -0.000002589 9 1 -0.000001568 0.000002075 0.000001781 10 1 0.000013188 0.000002908 -0.000003122 11 1 0.000000443 0.000000410 0.000002372 12 1 -0.000002824 0.000000006 -0.000014933 13 1 0.000003035 0.000001804 -0.000000813 14 1 -0.000017268 -0.000003001 0.000008904 15 6 0.000078351 0.000005336 -0.000023585 16 6 -0.000087446 -0.000016294 0.000028447 17 6 -0.000006095 0.000005349 -0.000003309 18 1 -0.000019602 -0.000000415 0.000015346 19 1 0.000020127 -0.000000375 -0.000018147 20 1 -0.000010111 -0.000000174 0.000004051 21 1 0.000000056 0.000006187 -0.000000443 22 8 -0.000013723 -0.000004560 0.000007494 23 8 0.000021927 0.000009699 -0.000003715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087446 RMS 0.000021383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031047 RMS 0.000005814 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03934 0.00075 0.00118 0.00216 0.00471 Eigenvalues --- 0.00538 0.01372 0.01418 0.01471 0.01480 Eigenvalues --- 0.01770 0.01965 0.02296 0.02327 0.02516 Eigenvalues --- 0.02856 0.03071 0.03281 0.03303 0.03663 Eigenvalues --- 0.04018 0.04247 0.04685 0.04928 0.05223 Eigenvalues --- 0.05231 0.05355 0.05413 0.06056 0.06359 Eigenvalues --- 0.08155 0.08265 0.08779 0.09282 0.11106 Eigenvalues --- 0.11644 0.12041 0.12658 0.15408 0.16158 Eigenvalues --- 0.16862 0.18789 0.22898 0.23775 0.25400 Eigenvalues --- 0.25874 0.27421 0.28171 0.29651 0.30200 Eigenvalues --- 0.30796 0.31874 0.33142 0.33772 0.34975 Eigenvalues --- 0.34996 0.35868 0.35956 0.38586 0.38711 Eigenvalues --- 0.40557 0.40822 0.43028 Eigenvectors required to have negative eigenvalues: R8 R16 D77 D79 D83 1 -0.56564 -0.56454 -0.17039 0.17021 0.14864 D86 R19 D75 D73 D11 1 -0.14836 0.13187 -0.11541 0.11527 -0.10639 RFO step: Lambda0=1.261017499D-09 Lambda=-3.79418773D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072002 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R2 2.62073 0.00003 0.00000 0.00019 0.00019 2.62092 R3 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05509 R4 2.62114 -0.00002 0.00000 -0.00021 -0.00021 2.62093 R5 2.05507 0.00000 0.00000 0.00002 0.00002 2.05509 R6 2.86283 -0.00001 0.00000 -0.00014 -0.00014 2.86269 R7 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R8 4.36508 0.00000 0.00000 0.00368 0.00368 4.36876 R9 2.94361 0.00000 0.00000 0.00001 0.00001 2.94361 R10 2.06891 0.00000 0.00000 0.00004 0.00004 2.06894 R11 2.07481 0.00000 0.00000 0.00002 0.00002 2.07483 R12 2.86253 0.00001 0.00000 0.00017 0.00017 2.86269 R13 2.06899 0.00000 0.00000 -0.00004 -0.00004 2.06895 R14 2.07486 0.00000 0.00000 -0.00003 -0.00003 2.07483 R15 2.05677 0.00000 0.00000 0.00001 0.00001 2.05678 R16 4.37172 -0.00001 0.00000 -0.00345 -0.00345 4.36827 R17 4.43452 -0.00001 0.00000 -0.00451 -0.00451 4.43001 R18 4.43445 0.00000 0.00000 -0.00387 -0.00387 4.43058 R19 2.62611 0.00000 0.00000 0.00002 0.00002 2.62613 R20 2.03498 -0.00001 0.00000 -0.00008 -0.00008 2.03489 R21 2.63251 -0.00001 0.00000 -0.00036 -0.00037 2.63215 R22 2.03481 0.00001 0.00000 0.00008 0.00008 2.03489 R23 2.63178 0.00001 0.00000 0.00037 0.00037 2.63215 R24 2.07681 0.00000 0.00000 0.00004 0.00004 2.07685 R25 2.07528 0.00000 0.00000 -0.00005 -0.00005 2.07524 R26 2.69247 -0.00001 0.00000 0.00009 0.00009 2.69256 R27 2.69270 0.00000 0.00000 -0.00017 -0.00017 2.69253 A1 2.06748 -0.00002 0.00000 -0.00025 -0.00025 2.06723 A2 2.09117 0.00001 0.00000 0.00004 0.00004 2.09121 A3 2.09908 0.00001 0.00000 0.00012 0.00012 2.09920 A4 2.06698 0.00002 0.00000 0.00027 0.00027 2.06725 A5 2.09125 -0.00001 0.00000 -0.00004 -0.00004 2.09121 A6 2.09930 -0.00001 0.00000 -0.00012 -0.00012 2.09918 A7 2.09768 0.00001 0.00000 0.00042 0.00042 2.09810 A8 2.08004 0.00000 0.00000 0.00011 0.00011 2.08015 A9 1.72951 0.00000 0.00000 -0.00069 -0.00069 1.72882 A10 2.01675 0.00000 0.00000 0.00016 0.00016 2.01691 A11 1.63652 0.00000 0.00000 -0.00091 -0.00091 1.63561 A12 1.73980 -0.00001 0.00000 0.00007 0.00007 1.73987 A13 1.96745 0.00000 0.00000 -0.00005 -0.00005 1.96739 A14 1.91058 0.00000 0.00000 -0.00013 -0.00013 1.91045 A15 1.87859 0.00000 0.00000 0.00021 0.00021 1.87880 A16 1.94947 0.00000 0.00000 0.00006 0.00006 1.94953 A17 1.90774 0.00000 0.00000 -0.00001 -0.00001 1.90773 A18 1.84461 0.00000 0.00000 -0.00007 -0.00007 1.84454 A19 1.96736 0.00000 0.00000 0.00006 0.00006 1.96742 A20 1.94952 0.00000 0.00000 -0.00001 -0.00001 1.94951 A21 1.90770 0.00000 0.00000 0.00002 0.00002 1.90772 A22 1.91058 0.00000 0.00000 -0.00005 -0.00005 1.91053 A23 1.87883 0.00000 0.00000 -0.00013 -0.00013 1.87870 A24 1.84445 0.00000 0.00000 0.00011 0.00011 1.84456 A25 2.09838 0.00000 0.00000 -0.00037 -0.00037 2.09801 A26 2.08029 0.00000 0.00000 -0.00012 -0.00012 2.08017 A27 1.72817 0.00000 0.00000 0.00072 0.00072 1.72889 A28 2.01709 0.00000 0.00000 -0.00018 -0.00018 2.01691 A29 1.63509 0.00000 0.00000 0.00076 0.00076 1.63584 A30 1.73972 0.00001 0.00000 0.00002 0.00002 1.73973 A31 2.15513 0.00000 0.00000 -0.00006 -0.00006 2.15507 A32 2.15547 0.00000 0.00000 -0.00070 -0.00070 2.15477 A33 1.86523 -0.00001 0.00000 -0.00078 -0.00078 1.86445 A34 1.54523 0.00000 0.00000 -0.00110 -0.00110 1.54413 A35 1.86403 0.00000 0.00000 -0.00009 -0.00009 1.86394 A36 2.21553 0.00000 0.00000 0.00059 0.00059 2.21612 A37 1.90180 0.00001 0.00000 0.00032 0.00032 1.90212 A38 1.99763 0.00000 0.00000 0.00034 0.00034 1.99797 A39 1.86374 0.00001 0.00000 0.00076 0.00076 1.86450 A40 1.54300 0.00001 0.00000 0.00118 0.00118 1.54418 A41 1.86365 0.00001 0.00000 0.00022 0.00022 1.86388 A42 2.21664 0.00000 0.00000 -0.00057 -0.00057 2.21608 A43 1.90253 -0.00001 0.00000 -0.00038 -0.00039 1.90214 A44 1.99836 0.00000 0.00000 -0.00040 -0.00040 1.99796 A45 1.91961 0.00000 0.00000 0.00005 0.00005 1.91965 A46 1.91824 0.00000 0.00000 -0.00011 -0.00011 1.91813 A47 1.91801 0.00000 0.00000 0.00011 0.00011 1.91812 A48 1.91699 0.00000 0.00000 -0.00009 -0.00009 1.91690 A49 1.91681 0.00000 0.00000 0.00009 0.00009 1.91690 A50 1.87368 0.00000 0.00000 -0.00005 -0.00005 1.87363 A51 1.05736 0.00000 0.00000 0.00113 0.00113 1.05849 A52 1.82185 0.00000 0.00000 0.00074 0.00073 1.82258 A53 1.82155 0.00000 0.00000 0.00123 0.00123 1.82277 A54 1.86611 0.00000 0.00000 -0.00014 -0.00014 1.86597 A55 1.86598 0.00000 0.00000 -0.00002 -0.00002 1.86596 D1 0.00092 -0.00001 0.00000 -0.00090 -0.00090 0.00002 D2 2.90187 -0.00001 0.00000 -0.00041 -0.00041 2.90146 D3 -2.90093 -0.00001 0.00000 -0.00047 -0.00047 -2.90139 D4 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 D5 0.60181 0.00000 0.00000 0.00103 0.00103 0.60284 D6 -2.99592 0.00000 0.00000 -0.00066 -0.00066 -2.99657 D7 -1.13753 0.00001 0.00000 -0.00022 -0.00022 -1.13775 D8 -2.78065 0.00000 0.00000 0.00058 0.00058 -2.78007 D9 -0.09519 -0.00001 0.00000 -0.00110 -0.00110 -0.09629 D10 1.76320 0.00000 0.00000 -0.00067 -0.00067 1.76253 D11 -0.60387 0.00000 0.00000 0.00117 0.00117 -0.60271 D12 2.99707 0.00000 0.00000 -0.00055 -0.00055 2.99652 D13 1.13782 0.00001 0.00000 -0.00024 -0.00024 1.13758 D14 2.77950 0.00000 0.00000 0.00067 0.00067 2.78017 D15 0.09726 -0.00001 0.00000 -0.00105 -0.00105 0.09621 D16 -1.76199 0.00000 0.00000 -0.00073 -0.00073 -1.76272 D17 0.57242 0.00000 0.00000 -0.00172 -0.00172 0.57071 D18 2.75359 0.00000 0.00000 -0.00178 -0.00178 2.75182 D19 -1.53270 0.00000 0.00000 -0.00181 -0.00181 -1.53451 D20 -3.01264 0.00001 0.00000 -0.00008 -0.00008 -3.01271 D21 -0.83147 0.00001 0.00000 -0.00013 -0.00013 -0.83160 D22 1.16543 0.00001 0.00000 -0.00017 -0.00017 1.16526 D23 -1.22176 0.00000 0.00000 -0.00043 -0.00043 -1.22219 D24 0.95941 0.00000 0.00000 -0.00049 -0.00049 0.95892 D25 2.95630 0.00000 0.00000 -0.00052 -0.00052 2.95578 D26 -0.98609 0.00000 0.00000 0.00020 0.00020 -0.98589 D27 1.25404 0.00000 0.00000 0.00026 0.00026 1.25431 D28 -3.01952 0.00000 0.00000 0.00025 0.00025 -3.01927 D29 1.13259 0.00001 0.00000 0.00030 0.00030 1.13289 D30 -2.91046 0.00000 0.00000 0.00037 0.00037 -2.91009 D31 -0.90084 0.00000 0.00000 0.00036 0.00036 -0.90048 D32 -3.11333 0.00000 0.00000 0.00027 0.00027 -3.11306 D33 -0.87320 0.00000 0.00000 0.00034 0.00034 -0.87286 D34 1.13642 0.00000 0.00000 0.00033 0.00033 1.13675 D35 -0.00149 0.00000 0.00000 0.00181 0.00181 0.00033 D36 2.15830 0.00000 0.00000 0.00179 0.00179 2.16008 D37 -2.09005 0.00000 0.00000 0.00193 0.00193 -2.08812 D38 -2.16129 0.00000 0.00000 0.00198 0.00198 -2.15931 D39 -0.00151 0.00000 0.00000 0.00195 0.00195 0.00045 D40 2.03333 0.00000 0.00000 0.00210 0.00210 2.03542 D41 2.08686 0.00000 0.00000 0.00204 0.00204 2.08890 D42 -2.03654 0.00000 0.00000 0.00201 0.00201 -2.03453 D43 -0.00171 0.00000 0.00000 0.00216 0.00216 0.00044 D44 -1.77307 0.00000 0.00000 -0.00202 -0.00202 -1.77508 D45 0.41848 0.00000 0.00000 -0.00214 -0.00214 0.41634 D46 2.49146 0.00000 0.00000 -0.00216 -0.00216 2.48929 D47 -0.56964 0.00000 0.00000 -0.00158 -0.00158 -0.57122 D48 3.01234 0.00001 0.00000 0.00002 0.00002 3.01237 D49 1.22223 0.00000 0.00000 -0.00034 -0.00034 1.22188 D50 -2.75081 0.00000 0.00000 -0.00158 -0.00158 -2.75239 D51 0.83117 0.00001 0.00000 0.00003 0.00003 0.83120 D52 -0.95895 0.00000 0.00000 -0.00034 -0.00034 -0.95928 D53 1.53554 0.00000 0.00000 -0.00162 -0.00162 1.53393 D54 -1.16566 0.00001 0.00000 -0.00001 -0.00001 -1.16567 D55 -2.95578 0.00000 0.00000 -0.00038 -0.00038 -2.95615 D56 -0.41616 0.00000 0.00000 -0.00076 -0.00076 -0.41692 D57 1.77531 0.00000 0.00000 -0.00072 -0.00072 1.77459 D58 -2.48901 0.00000 0.00000 -0.00084 -0.00084 -2.48985 D59 0.98580 0.00000 0.00000 0.00017 0.00017 0.98597 D60 -1.25439 0.00000 0.00000 0.00019 0.00019 -1.25420 D61 3.01917 -0.00001 0.00000 0.00020 0.00020 3.01937 D62 -1.13303 0.00001 0.00000 0.00025 0.00025 -1.13278 D63 2.90996 0.00000 0.00000 0.00027 0.00027 2.91023 D64 0.90033 0.00000 0.00000 0.00029 0.00029 0.90062 D65 3.11288 0.00000 0.00000 0.00026 0.00026 3.11314 D66 0.87269 0.00000 0.00000 0.00028 0.00028 0.87297 D67 -1.13694 -0.00001 0.00000 0.00030 0.00030 -1.13664 D68 -0.45182 0.00000 0.00000 0.00124 0.00124 -0.45058 D69 1.26900 0.00000 0.00000 0.00246 0.00247 1.27147 D70 0.45079 0.00000 0.00000 0.00004 0.00004 0.45083 D71 -1.27054 0.00000 0.00000 -0.00036 -0.00036 -1.27091 D72 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D73 1.76302 0.00001 0.00000 0.00185 0.00185 1.76487 D74 -2.00728 -0.00001 0.00000 -0.00056 -0.00056 -2.00784 D75 -1.76658 0.00001 0.00000 0.00175 0.00175 -1.76483 D76 -0.00363 0.00002 0.00000 0.00370 0.00370 0.00007 D77 2.50926 0.00000 0.00000 0.00128 0.00128 2.51054 D78 2.00827 -0.00001 0.00000 -0.00044 -0.00044 2.00783 D79 -2.51197 0.00001 0.00000 0.00150 0.00150 -2.51047 D80 0.00092 -0.00001 0.00000 -0.00091 -0.00091 0.00001 D81 1.91044 0.00000 0.00000 -0.00099 -0.00099 1.90944 D82 -0.09854 0.00001 0.00000 -0.00020 -0.00020 -0.09874 D83 -2.69375 0.00000 0.00000 -0.00219 -0.00219 -2.69595 D84 -1.91034 0.00000 0.00000 0.00084 0.00084 -1.90950 D85 0.09707 0.00001 0.00000 0.00166 0.00166 0.09872 D86 2.69636 -0.00001 0.00000 -0.00049 -0.00049 2.69587 D87 2.59408 -0.00001 0.00000 -0.00090 -0.00090 2.59318 D88 -2.59378 0.00000 0.00000 0.00059 0.00059 -2.59319 D89 0.48144 0.00000 0.00000 -0.00074 -0.00074 0.48070 D90 1.57677 0.00000 0.00000 0.00075 0.00075 1.57752 D91 -1.57685 -0.00001 0.00000 -0.00068 -0.00068 -1.57752 D92 -0.48152 0.00000 0.00000 0.00081 0.00081 -0.48070 D93 -1.92876 0.00000 0.00000 0.00117 0.00117 -1.92759 D94 2.24022 0.00000 0.00000 0.00124 0.00124 2.24146 D95 0.15680 0.00000 0.00000 0.00121 0.00121 0.15801 D96 1.92947 0.00000 0.00000 -0.00187 -0.00187 1.92760 D97 -2.23977 0.00000 0.00000 -0.00168 -0.00168 -2.24145 D98 -0.15624 0.00000 0.00000 -0.00177 -0.00177 -0.15801 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003912 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-1.890766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117946 -0.703399 -0.656808 2 6 0 -2.118047 0.703482 -0.656640 3 6 0 -1.173794 1.364064 0.115117 4 6 0 -0.726576 0.778774 1.438847 5 6 0 -0.726722 -0.778919 1.438753 6 6 0 -1.173609 -1.364004 0.114817 7 1 0 -1.072391 2.443617 0.020767 8 1 0 -2.685716 1.244284 -1.410270 9 1 0 -2.685506 -1.244102 -1.410592 10 1 0 0.255731 1.183479 1.703340 11 1 0 -1.415389 1.141768 2.212972 12 1 0 0.255403 -1.183817 1.703639 13 1 0 -1.415951 -1.141864 2.212532 14 1 0 -1.072051 -2.443525 0.020282 15 6 0 0.738636 0.694915 -0.998211 16 6 0 0.738590 -0.694774 -0.998313 17 6 0 2.428754 -0.000108 0.337970 18 1 0 0.457318 1.342647 -1.811132 19 1 0 0.457275 -1.342327 -1.811376 20 1 0 2.259837 -0.000182 1.423932 21 1 0 3.506206 -0.000133 0.125670 22 8 0 1.820802 1.147918 -0.247347 23 8 0 1.820714 -1.147989 -0.247511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406881 0.000000 3 C 2.400353 1.386936 0.000000 4 C 2.919678 2.516531 1.514869 0.000000 5 C 2.516463 2.919584 2.558175 1.557693 0.000000 6 C 1.386930 2.400334 2.728068 2.558201 1.514873 7 H 3.384671 2.140174 1.088402 2.214101 3.537642 8 H 2.164148 1.087508 2.151061 3.488896 4.005988 9 H 1.087508 2.164148 3.378697 4.006087 3.488839 10 H 3.842518 3.381527 2.144435 1.094837 2.210480 11 H 3.483369 2.986720 2.123388 1.097951 2.182365 12 H 3.381611 3.842666 3.325313 2.210466 1.094840 13 H 2.986329 3.482871 3.276807 2.182356 1.097953 14 H 2.140183 3.384669 3.810128 3.537639 2.214097 15 C 3.198733 2.877044 2.311850 2.844843 3.202851 16 C 2.876890 3.198787 3.022541 3.202781 2.844909 17 C 4.707089 4.707196 3.858624 3.431428 3.431515 18 H 3.485793 2.893767 2.524167 3.504557 4.057677 19 H 2.893617 3.485833 3.700853 4.057650 3.504656 20 H 4.897854 4.897937 3.919691 3.086366 3.086451 21 H 5.721708 5.721827 4.874786 4.499730 4.499819 22 O 4.371358 3.984919 3.024187 3.077118 3.611857 23 O 3.984749 4.371403 3.925428 3.611773 3.077195 6 7 8 9 10 6 C 0.000000 7 H 3.810127 0.000000 8 H 3.378687 2.467606 0.000000 9 H 2.151065 4.272025 2.488386 0.000000 10 H 3.325069 2.486545 4.283733 4.923474 0.000000 11 H 3.277133 2.572590 3.840848 4.520596 1.747600 12 H 2.144504 4.213475 4.923646 4.283808 2.367296 13 H 2.123319 4.216343 4.520033 3.840475 2.908783 14 H 1.088401 4.887142 4.272040 2.467641 4.213175 15 C 3.022360 2.715896 3.492533 3.956588 2.787520 16 C 2.311587 3.763997 3.956707 3.492302 3.325645 17 C 3.858372 4.281405 5.546410 5.546229 2.826153 18 H 3.700697 2.628307 3.170021 4.090116 3.523844 19 H 2.523980 4.475488 4.090212 3.169756 4.332844 20 H 3.919482 4.364031 5.834371 5.834233 2.344262 21 H 4.874519 5.190999 6.499814 6.499604 3.802048 22 O 3.925228 3.181397 4.655146 5.232754 2.501178 23 O 3.023891 4.619703 5.232866 4.654892 3.419171 11 12 13 14 15 11 H 0.000000 12 H 2.908490 0.000000 13 H 2.283633 1.747614 0.000000 14 H 4.216645 2.486501 2.572654 0.000000 15 C 3.892454 3.326130 4.280756 3.763737 0.000000 16 C 4.280755 2.788042 3.892488 2.715526 1.389689 17 C 4.426844 2.826602 4.427115 4.280987 2.263832 18 H 4.443061 4.333290 5.086433 4.475281 1.076818 19 H 5.086548 3.524374 4.443084 2.628011 2.211505 20 H 3.928603 2.344565 3.928962 4.363671 2.943465 21 H 5.466522 3.802475 5.466825 5.190540 3.066862 22 O 4.065236 3.419622 4.665907 4.619382 1.392873 23 O 4.665761 2.501693 4.065446 3.180914 2.265113 16 17 18 19 20 16 C 0.000000 17 C 2.263818 0.000000 18 H 2.211532 3.210637 0.000000 19 H 1.076817 3.210603 2.684974 0.000000 20 H 2.943453 1.099020 3.939276 3.939263 0.000000 21 H 3.066849 1.098168 3.853566 3.853519 1.799700 22 O 2.265094 1.424839 2.083850 3.241406 2.074623 23 O 1.392874 1.424827 3.241454 2.083844 2.074610 21 22 23 21 H 0.000000 22 O 2.073101 0.000000 23 O 2.073094 2.295907 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 2.110270 0.703621 -0.722977 2 6 0 2.110427 -0.703260 -0.723111 3 6 0 1.191543 -1.364045 0.078518 4 6 0 0.787170 -0.779052 1.416089 5 6 0 0.787256 0.778641 1.416320 6 6 0 1.191251 1.364023 0.078802 7 1 0 1.087193 -2.443582 -0.012746 8 1 0 2.653549 -1.243879 -1.494747 9 1 0 2.653239 1.244507 -1.494535 10 1 0 -0.186094 -1.183854 1.711995 11 1 0 1.500571 -1.142180 2.167550 12 1 0 -0.185842 1.183442 1.712786 13 1 0 1.501037 1.141453 2.167576 14 1 0 1.086662 2.443560 -0.012186 15 6 0 -0.755775 -0.694742 -0.972497 16 6 0 -0.755783 0.694947 -0.972306 17 6 0 -2.402008 -0.000073 0.417572 18 1 0 -0.500762 -1.342292 -1.794194 19 1 0 -0.500823 1.342682 -1.793871 20 1 0 -2.198202 -0.000220 1.497529 21 1 0 -3.485738 -0.000049 0.240083 22 8 0 -1.813181 -1.147950 -0.187265 23 8 0 -1.813180 1.147957 -0.186946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116024 1.0147359 0.9502997 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8681597681 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000720 0.000016 -0.000166 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.506565048 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 -0.000005274 0.000000666 -0.000002566 2 6 0.000004560 0.000002050 0.000005606 3 6 -0.000003783 -0.000004256 -0.000001315 4 6 0.000000500 0.000001095 -0.000002397 5 6 -0.000000500 0.000000375 0.000004097 6 6 0.000005433 -0.000001052 0.000001523 7 1 0.000001832 -0.000000411 -0.000001802 8 1 0.000000774 -0.000000020 -0.000000621 9 1 0.000000497 0.000000354 -0.000000056 10 1 0.000000288 0.000000997 0.000003725 11 1 -0.000001851 0.000000536 -0.000000402 12 1 -0.000000923 -0.000001159 -0.000002263 13 1 0.000001648 -0.000000264 0.000001575 14 1 -0.000001643 -0.000000183 -0.000001341 15 6 0.000003432 0.000001110 -0.000003277 16 6 -0.000010428 -0.000002741 -0.000000026 17 6 0.000004665 0.000001608 0.000001236 18 1 -0.000001642 -0.000000743 0.000001179 19 1 -0.000000437 -0.000001081 -0.000000756 20 1 0.000000582 0.000000651 -0.000001238 21 1 -0.000000304 0.000000721 -0.000000644 22 8 0.000000435 0.000005757 0.000002338 23 8 0.000002141 -0.000004011 -0.000002577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010428 RMS 0.000002606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005207 RMS 0.000001075 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03883 0.00086 0.00104 0.00217 0.00473 Eigenvalues --- 0.00534 0.01372 0.01415 0.01473 0.01480 Eigenvalues --- 0.01764 0.01965 0.02296 0.02325 0.02516 Eigenvalues --- 0.02854 0.03070 0.03279 0.03302 0.03662 Eigenvalues --- 0.04018 0.04247 0.04685 0.04924 0.05223 Eigenvalues --- 0.05231 0.05355 0.05408 0.06050 0.06359 Eigenvalues --- 0.08155 0.08266 0.08781 0.09289 0.11106 Eigenvalues --- 0.11644 0.12041 0.12658 0.15408 0.16161 Eigenvalues --- 0.16861 0.18798 0.22920 0.23775 0.25401 Eigenvalues --- 0.25874 0.27424 0.28169 0.29651 0.30200 Eigenvalues --- 0.30796 0.31875 0.33144 0.33779 0.34975 Eigenvalues --- 0.34996 0.35869 0.35957 0.38586 0.38711 Eigenvalues --- 0.40558 0.40824 0.43028 Eigenvectors required to have negative eigenvalues: R8 R16 D77 D79 D83 1 -0.56519 -0.56463 -0.17062 0.17015 0.14871 D86 R19 D75 D73 D11 1 -0.14821 0.13145 -0.11605 0.11501 -0.10695 RFO step: Lambda0=4.383814145D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012279 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R2 2.62092 0.00000 0.00000 0.00001 0.00001 2.62092 R3 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R4 2.62093 -0.00001 0.00000 -0.00001 -0.00001 2.62092 R5 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R6 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R7 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R8 4.36876 0.00000 0.00000 -0.00024 -0.00024 4.36853 R9 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R10 2.06894 0.00000 0.00000 0.00000 0.00000 2.06895 R11 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R12 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R13 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R14 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R15 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R16 4.36827 0.00000 0.00000 0.00024 0.00024 4.36851 R17 4.43001 0.00000 0.00000 0.00072 0.00072 4.43073 R18 4.43058 0.00000 0.00000 -0.00001 -0.00001 4.43057 R19 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R20 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R21 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R22 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R23 2.63215 0.00000 0.00000 0.00000 0.00000 2.63215 R24 2.07685 0.00000 0.00000 0.00000 0.00000 2.07684 R25 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 R26 2.69256 0.00000 0.00000 0.00000 0.00000 2.69255 R27 2.69253 0.00001 0.00000 0.00003 0.00003 2.69256 A1 2.06723 0.00000 0.00000 0.00001 0.00001 2.06723 A2 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A3 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09919 A4 2.06725 0.00000 0.00000 -0.00001 -0.00001 2.06723 A5 2.09121 0.00000 0.00000 -0.00001 -0.00001 2.09121 A6 2.09918 0.00000 0.00000 0.00001 0.00001 2.09919 A7 2.09810 0.00000 0.00000 -0.00005 -0.00005 2.09805 A8 2.08015 0.00000 0.00000 0.00001 0.00001 2.08016 A9 1.72882 0.00000 0.00000 0.00003 0.00003 1.72884 A10 2.01691 0.00000 0.00000 0.00000 0.00000 2.01692 A11 1.63561 0.00000 0.00000 0.00014 0.00014 1.63575 A12 1.73987 0.00000 0.00000 -0.00009 -0.00009 1.73979 A13 1.96739 0.00000 0.00000 0.00001 0.00001 1.96741 A14 1.91045 0.00000 0.00000 0.00006 0.00006 1.91050 A15 1.87880 0.00000 0.00000 -0.00006 -0.00006 1.87873 A16 1.94953 0.00000 0.00000 -0.00001 -0.00001 1.94952 A17 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A18 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A19 1.96742 0.00000 0.00000 -0.00002 -0.00002 1.96740 A20 1.94951 0.00000 0.00000 0.00002 0.00002 1.94953 A21 1.90772 0.00000 0.00000 0.00001 0.00001 1.90772 A22 1.91053 0.00000 0.00000 -0.00004 -0.00004 1.91049 A23 1.87870 0.00000 0.00000 0.00006 0.00006 1.87876 A24 1.84456 0.00000 0.00000 -0.00002 -0.00002 1.84454 A25 2.09801 0.00000 0.00000 0.00005 0.00005 2.09807 A26 2.08017 0.00000 0.00000 -0.00002 -0.00002 2.08015 A27 1.72889 0.00000 0.00000 -0.00005 -0.00005 1.72884 A28 2.01691 0.00000 0.00000 0.00002 0.00002 2.01693 A29 1.63584 0.00000 0.00000 -0.00010 -0.00010 1.63574 A30 1.73973 0.00000 0.00000 0.00004 0.00004 1.73978 A31 2.15507 0.00000 0.00000 -0.00017 -0.00017 2.15490 A32 2.15477 0.00000 0.00000 0.00019 0.00019 2.15496 A33 1.86445 0.00000 0.00000 0.00002 0.00002 1.86447 A34 1.54413 0.00000 0.00000 0.00000 0.00000 1.54413 A35 1.86394 0.00000 0.00000 -0.00002 -0.00002 1.86392 A36 2.21612 0.00000 0.00000 -0.00002 -0.00002 2.21610 A37 1.90212 0.00000 0.00000 0.00002 0.00002 1.90214 A38 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A39 1.86450 0.00000 0.00000 -0.00002 -0.00002 1.86448 A40 1.54418 0.00000 0.00000 -0.00006 -0.00006 1.54412 A41 1.86388 0.00000 0.00000 0.00005 0.00005 1.86393 A42 2.21608 0.00000 0.00000 0.00003 0.00003 2.21611 A43 1.90214 0.00000 0.00000 -0.00001 -0.00001 1.90213 A44 1.99796 0.00000 0.00000 0.00000 0.00000 1.99796 A45 1.91965 0.00000 0.00000 0.00001 0.00001 1.91966 A46 1.91813 0.00000 0.00000 -0.00001 -0.00001 1.91812 A47 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A48 1.91690 0.00000 0.00000 0.00001 0.00001 1.91690 A49 1.91690 0.00000 0.00000 -0.00001 -0.00001 1.91690 A50 1.87363 0.00000 0.00000 0.00000 0.00000 1.87364 A51 1.05849 0.00000 0.00000 -0.00009 -0.00009 1.05840 A52 1.82258 0.00000 0.00000 0.00007 0.00007 1.82265 A53 1.82277 0.00000 0.00000 -0.00013 -0.00013 1.82264 A54 1.86597 0.00000 0.00000 -0.00001 -0.00001 1.86596 A55 1.86596 0.00000 0.00000 0.00001 0.00001 1.86597 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 2.90146 0.00000 0.00000 -0.00007 -0.00007 2.90139 D3 -2.90139 0.00000 0.00000 0.00002 0.00002 -2.90138 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 0.60284 0.00000 0.00000 -0.00007 -0.00007 0.60277 D6 -2.99657 0.00000 0.00000 0.00006 0.00006 -2.99652 D7 -1.13775 0.00000 0.00000 0.00007 0.00007 -1.13768 D8 -2.78007 0.00000 0.00000 -0.00010 -0.00010 -2.78016 D9 -0.09629 0.00000 0.00000 0.00003 0.00003 -0.09626 D10 1.76253 0.00000 0.00000 0.00004 0.00004 1.76257 D11 -0.60271 0.00000 0.00000 -0.00008 -0.00008 -0.60279 D12 2.99652 0.00000 0.00000 0.00001 0.00001 2.99652 D13 1.13758 0.00000 0.00000 0.00009 0.00009 1.13767 D14 2.78017 0.00000 0.00000 -0.00003 -0.00003 2.78014 D15 0.09621 0.00000 0.00000 0.00006 0.00006 0.09627 D16 -1.76272 0.00000 0.00000 0.00015 0.00015 -1.76258 D17 0.57071 0.00000 0.00000 0.00029 0.00029 0.57100 D18 2.75182 0.00000 0.00000 0.00033 0.00033 2.75215 D19 -1.53451 0.00000 0.00000 0.00034 0.00034 -1.53417 D20 -3.01271 0.00000 0.00000 0.00021 0.00021 -3.01250 D21 -0.83160 0.00000 0.00000 0.00025 0.00025 -0.83135 D22 1.16526 0.00000 0.00000 0.00026 0.00026 1.16551 D23 -1.22219 0.00000 0.00000 0.00018 0.00018 -1.22201 D24 0.95892 0.00000 0.00000 0.00022 0.00022 0.95915 D25 2.95578 0.00000 0.00000 0.00023 0.00023 2.95601 D26 -0.98589 0.00000 0.00000 -0.00004 -0.00004 -0.98593 D27 1.25431 0.00000 0.00000 -0.00006 -0.00006 1.25425 D28 -3.01927 0.00000 0.00000 -0.00006 -0.00006 -3.01933 D29 1.13289 0.00000 0.00000 -0.00006 -0.00006 1.13284 D30 -2.91009 0.00000 0.00000 -0.00008 -0.00008 -2.91017 D31 -0.90048 0.00000 0.00000 -0.00008 -0.00008 -0.90056 D32 -3.11306 0.00000 0.00000 -0.00004 -0.00004 -3.11309 D33 -0.87286 0.00000 0.00000 -0.00006 -0.00006 -0.87291 D34 1.13675 0.00000 0.00000 -0.00006 -0.00006 1.13669 D35 0.00033 0.00000 0.00000 -0.00036 -0.00036 -0.00003 D36 2.16008 0.00000 0.00000 -0.00042 -0.00042 2.15966 D37 -2.08812 0.00000 0.00000 -0.00043 -0.00043 -2.08855 D38 -2.15931 0.00000 0.00000 -0.00044 -0.00044 -2.15975 D39 0.00045 0.00000 0.00000 -0.00050 -0.00050 -0.00005 D40 2.03542 0.00000 0.00000 -0.00050 -0.00050 2.03492 D41 2.08890 0.00000 0.00000 -0.00044 -0.00044 2.08846 D42 -2.03453 0.00000 0.00000 -0.00050 -0.00050 -2.03503 D43 0.00044 0.00000 0.00000 -0.00050 -0.00050 -0.00006 D44 -1.77508 0.00000 0.00000 0.00034 0.00034 -1.77474 D45 0.41634 0.00000 0.00000 0.00040 0.00040 0.41674 D46 2.48929 0.00000 0.00000 0.00039 0.00039 2.48968 D47 -0.57122 0.00000 0.00000 0.00028 0.00028 -0.57095 D48 3.01237 0.00000 0.00000 0.00017 0.00017 3.01253 D49 1.22188 0.00000 0.00000 0.00016 0.00016 1.22205 D50 -2.75239 0.00000 0.00000 0.00030 0.00030 -2.75209 D51 0.83120 0.00000 0.00000 0.00019 0.00019 0.83139 D52 -0.95928 0.00000 0.00000 0.00019 0.00019 -0.95909 D53 1.53393 0.00000 0.00000 0.00031 0.00031 1.53424 D54 -1.16567 0.00000 0.00000 0.00020 0.00020 -1.16547 D55 -2.95615 0.00000 0.00000 0.00020 0.00020 -2.95595 D56 -0.41692 0.00000 0.00000 0.00023 0.00023 -0.41669 D57 1.77459 0.00000 0.00000 0.00018 0.00018 1.77477 D58 -2.48985 0.00000 0.00000 0.00022 0.00022 -2.48963 D59 0.98597 0.00000 0.00000 -0.00002 -0.00002 0.98595 D60 -1.25420 0.00000 0.00000 -0.00003 -0.00003 -1.25424 D61 3.01937 0.00000 0.00000 -0.00002 -0.00002 3.01935 D62 -1.13278 0.00000 0.00000 -0.00005 -0.00005 -1.13283 D63 2.91023 0.00000 0.00000 -0.00006 -0.00006 2.91017 D64 0.90062 0.00000 0.00000 -0.00005 -0.00005 0.90057 D65 3.11314 0.00000 0.00000 -0.00005 -0.00005 3.11309 D66 0.87297 0.00000 0.00000 -0.00006 -0.00006 0.87291 D67 -1.13664 0.00000 0.00000 -0.00005 -0.00005 -1.13669 D68 -0.45058 0.00000 0.00000 -0.00021 -0.00021 -0.45079 D69 1.27147 0.00000 0.00000 -0.00041 -0.00041 1.27106 D70 0.45083 0.00000 0.00000 -0.00005 -0.00005 0.45078 D71 -1.27091 0.00000 0.00000 -0.00018 -0.00018 -1.27109 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 1.76487 0.00000 0.00000 -0.00007 -0.00007 1.76480 D74 -2.00784 0.00000 0.00000 -0.00003 -0.00003 -2.00787 D75 -1.76483 0.00000 0.00000 0.00000 0.00000 -1.76482 D76 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D77 2.51054 0.00000 0.00000 -0.00004 -0.00004 2.51051 D78 2.00783 0.00000 0.00000 0.00001 0.00001 2.00784 D79 -2.51047 0.00000 0.00000 -0.00007 -0.00007 -2.51054 D80 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D81 1.90944 0.00000 0.00000 0.00009 0.00009 1.90953 D82 -0.09874 0.00000 0.00000 0.00007 0.00007 -0.09867 D83 -2.69595 0.00000 0.00000 0.00008 0.00008 -2.69587 D84 -1.90950 0.00000 0.00000 -0.00001 -0.00001 -1.90951 D85 0.09872 0.00000 0.00000 -0.00002 -0.00002 0.09870 D86 2.69587 0.00000 0.00000 0.00003 0.00003 2.69589 D87 2.59318 0.00000 0.00000 0.00005 0.00005 2.59323 D88 -2.59319 0.00000 0.00000 -0.00005 -0.00005 -2.59324 D89 0.48070 0.00000 0.00000 0.00004 0.00004 0.48075 D90 1.57752 0.00000 0.00000 -0.00006 -0.00006 1.57746 D91 -1.57752 0.00000 0.00000 0.00004 0.00004 -1.57748 D92 -0.48070 0.00000 0.00000 -0.00006 -0.00006 -0.48076 D93 -1.92759 0.00000 0.00000 -0.00008 -0.00008 -1.92767 D94 2.24146 0.00000 0.00000 -0.00008 -0.00008 2.24138 D95 0.15801 0.00000 0.00000 -0.00008 -0.00008 0.15793 D96 1.92760 0.00000 0.00000 0.00005 0.00005 1.92765 D97 -2.24145 0.00000 0.00000 0.00005 0.00005 -2.24140 D98 -0.15801 0.00000 0.00000 0.00006 0.00006 -0.15795 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-3.888139D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4069 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3869 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3869 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0884 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3118 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,11) 1.098 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5149 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0948 -DE/DX = 0.0 ! ! R14 R(5,13) 1.098 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0884 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3116 -DE/DX = 0.0 ! ! R17 R(10,20) 2.3443 -DE/DX = 0.0 ! ! R18 R(12,20) 2.3446 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3897 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0768 -DE/DX = 0.0 ! ! R21 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0768 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.099 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0982 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4248 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4248 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4434 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.8175 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.2753 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4444 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8176 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2744 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2124 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.1836 -DE/DX = 0.0 ! ! A9 A(2,3,15) 99.0539 -DE/DX = 0.0 ! ! A10 A(4,3,7) 115.5607 -DE/DX = 0.0 ! ! A11 A(4,3,15) 93.7135 -DE/DX = 0.0 ! ! A12 A(7,3,15) 99.6874 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7234 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4605 -DE/DX = 0.0 ! ! A15 A(3,4,11) 107.6473 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.7 -DE/DX = 0.0 ! ! A17 A(5,4,11) 109.3049 -DE/DX = 0.0 ! ! A18 A(10,4,11) 105.6845 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7249 -DE/DX = 0.0 ! ! A20 A(4,5,12) 111.6987 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.3041 -DE/DX = 0.0 ! ! A22 A(6,5,12) 109.4655 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6417 -DE/DX = 0.0 ! ! A24 A(12,5,13) 105.6854 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2072 -DE/DX = 0.0 ! ! A26 A(1,6,14) 119.185 -DE/DX = 0.0 ! ! A27 A(1,6,16) 99.0582 -DE/DX = 0.0 ! ! A28 A(5,6,14) 115.5602 -DE/DX = 0.0 ! ! A29 A(5,6,16) 93.7269 -DE/DX = 0.0 ! ! A30 A(14,6,16) 99.6794 -DE/DX = 0.0 ! ! A31 A(4,10,20) 123.4764 -DE/DX = 0.0 ! ! A32 A(5,12,20) 123.4593 -DE/DX = 0.0 ! ! A33 A(3,15,16) 106.8251 -DE/DX = 0.0 ! ! A34 A(3,15,18) 88.472 -DE/DX = 0.0 ! ! A35 A(3,15,22) 106.7957 -DE/DX = 0.0 ! ! A36 A(16,15,18) 126.9746 -DE/DX = 0.0 ! ! A37 A(16,15,22) 108.9834 -DE/DX = 0.0 ! ! A38 A(18,15,22) 114.4754 -DE/DX = 0.0 ! ! A39 A(6,16,15) 106.8282 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.4749 -DE/DX = 0.0 ! ! A41 A(6,16,23) 106.7922 -DE/DX = 0.0 ! ! A42 A(15,16,19) 126.9718 -DE/DX = 0.0 ! ! A43 A(15,16,23) 108.9847 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.4749 -DE/DX = 0.0 ! ! A45 A(20,17,21) 109.9881 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.9006 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.9004 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.8302 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.8305 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.3512 -DE/DX = 0.0 ! ! A51 A(10,20,12) 60.6468 -DE/DX = 0.0 ! ! A52 A(10,20,17) 104.4263 -DE/DX = 0.0 ! ! A53 A(12,20,17) 104.4372 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.9122 -DE/DX = 0.0 ! ! A55 A(16,23,17) 106.9118 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0013 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.2413 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -166.2377 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0024 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.5401 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -171.6911 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -65.1884 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) -159.286 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) -5.5172 -DE/DX = 0.0 ! ! D10 D(9,1,6,16) 100.9855 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.5327 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 171.6878 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 65.1787 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 159.2921 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 5.5126 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -100.9965 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.699 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 157.6675 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -87.921 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -172.6157 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -47.6472 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 66.7642 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -70.0262 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 54.9422 -DE/DX = 0.0 ! ! D25 D(15,3,4,11) 169.3537 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -56.4874 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) 71.8665 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) -172.9913 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 64.91 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) -166.7362 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) -51.594 -DE/DX = 0.0 ! ! D32 D(7,3,15,16) -178.365 -DE/DX = 0.0 ! ! D33 D(7,3,15,18) -50.0111 -DE/DX = 0.0 ! ! D34 D(7,3,15,22) 65.1311 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0188 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) 123.7637 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.6407 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.7193 -DE/DX = 0.0 ! ! D39 D(10,4,5,12) 0.0256 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.6212 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 119.685 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -116.5701 -DE/DX = 0.0 ! ! D43 D(11,4,5,13) 0.0255 -DE/DX = 0.0 ! ! D44 D(3,4,10,20) -101.7047 -DE/DX = 0.0 ! ! D45 D(5,4,10,20) 23.8548 -DE/DX = 0.0 ! ! D46 D(11,4,10,20) 142.626 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.7286 -DE/DX = 0.0 ! ! D48 D(4,5,6,14) 172.5959 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) 70.0088 -DE/DX = 0.0 ! ! D50 D(12,5,6,1) -157.7003 -DE/DX = 0.0 ! ! D51 D(12,5,6,14) 47.6242 -DE/DX = 0.0 ! ! D52 D(12,5,6,16) -54.9629 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 87.8876 -DE/DX = 0.0 ! ! D54 D(13,5,6,14) -66.7879 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) -169.375 -DE/DX = 0.0 ! ! D56 D(4,5,12,20) -23.8878 -DE/DX = 0.0 ! ! D57 D(6,5,12,20) 101.6765 -DE/DX = 0.0 ! ! D58 D(13,5,12,20) -142.6579 -DE/DX = 0.0 ! ! D59 D(1,6,16,15) 56.492 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) -71.8605 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) 172.9973 -DE/DX = 0.0 ! ! D62 D(5,6,16,15) -64.9037 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) 166.7437 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) 51.6015 -DE/DX = 0.0 ! ! D65 D(14,6,16,15) 178.37 -DE/DX = 0.0 ! ! D66 D(14,6,16,19) 50.0174 -DE/DX = 0.0 ! ! D67 D(14,6,16,23) -65.1248 -DE/DX = 0.0 ! ! D68 D(4,10,20,12) -25.8166 -DE/DX = 0.0 ! ! D69 D(4,10,20,17) 72.8498 -DE/DX = 0.0 ! ! D70 D(5,12,20,10) 25.8305 -DE/DX = 0.0 ! ! D71 D(5,12,20,17) -72.8175 -DE/DX = 0.0 ! ! D72 D(3,15,16,6) -0.0013 -DE/DX = 0.0 ! ! D73 D(3,15,16,19) 101.1196 -DE/DX = 0.0 ! ! D74 D(3,15,16,23) -115.0408 -DE/DX = 0.0 ! ! D75 D(18,15,16,6) -101.117 -DE/DX = 0.0 ! ! D76 D(18,15,16,19) 0.0039 -DE/DX = 0.0 ! ! D77 D(18,15,16,23) 143.8435 -DE/DX = 0.0 ! ! D78 D(22,15,16,6) 115.0399 -DE/DX = 0.0 ! ! D79 D(22,15,16,19) -143.8392 -DE/DX = 0.0 ! ! D80 D(22,15,16,23) 0.0005 -DE/DX = 0.0 ! ! D81 D(3,15,22,17) 109.4031 -DE/DX = 0.0 ! ! D82 D(16,15,22,17) -5.6572 -DE/DX = 0.0 ! ! D83 D(18,15,22,17) -154.4664 -DE/DX = 0.0 ! ! D84 D(6,16,23,17) -109.4062 -DE/DX = 0.0 ! ! D85 D(15,16,23,17) 5.6565 -DE/DX = 0.0 ! ! D86 D(19,16,23,17) 154.4617 -DE/DX = 0.0 ! ! D87 D(21,17,20,10) 148.5783 -DE/DX = 0.0 ! ! D88 D(21,17,20,12) -148.5786 -DE/DX = 0.0 ! ! D89 D(22,17,20,10) 27.5422 -DE/DX = 0.0 ! ! D90 D(22,17,20,12) 90.3854 -DE/DX = 0.0 ! ! D91 D(23,17,20,10) -90.3854 -DE/DX = 0.0 ! ! D92 D(23,17,20,12) -27.5423 -DE/DX = 0.0 ! ! D93 D(20,17,22,15) -110.4429 -DE/DX = 0.0 ! ! D94 D(21,17,22,15) 128.4262 -DE/DX = 0.0 ! ! D95 D(23,17,22,15) 9.0534 -DE/DX = 0.0 ! ! D96 D(20,17,23,16) 110.4434 -DE/DX = 0.0 ! ! D97 D(21,17,23,16) -128.4256 -DE/DX = 0.0 ! ! D98 D(22,17,23,16) -9.0531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117946 -0.703399 -0.656808 2 6 0 -2.118047 0.703482 -0.656640 3 6 0 -1.173794 1.364064 0.115117 4 6 0 -0.726576 0.778774 1.438847 5 6 0 -0.726722 -0.778919 1.438753 6 6 0 -1.173609 -1.364004 0.114817 7 1 0 -1.072391 2.443617 0.020767 8 1 0 -2.685716 1.244284 -1.410270 9 1 0 -2.685506 -1.244102 -1.410592 10 1 0 0.255731 1.183479 1.703340 11 1 0 -1.415389 1.141768 2.212972 12 1 0 0.255403 -1.183817 1.703639 13 1 0 -1.415951 -1.141864 2.212532 14 1 0 -1.072051 -2.443525 0.020282 15 6 0 0.738636 0.694915 -0.998211 16 6 0 0.738590 -0.694774 -0.998313 17 6 0 2.428754 -0.000108 0.337970 18 1 0 0.457318 1.342647 -1.811132 19 1 0 0.457275 -1.342327 -1.811376 20 1 0 2.259837 -0.000182 1.423932 21 1 0 3.506206 -0.000133 0.125670 22 8 0 1.820802 1.147918 -0.247347 23 8 0 1.820714 -1.147989 -0.247511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406881 0.000000 3 C 2.400353 1.386936 0.000000 4 C 2.919678 2.516531 1.514869 0.000000 5 C 2.516463 2.919584 2.558175 1.557693 0.000000 6 C 1.386930 2.400334 2.728068 2.558201 1.514873 7 H 3.384671 2.140174 1.088402 2.214101 3.537642 8 H 2.164148 1.087508 2.151061 3.488896 4.005988 9 H 1.087508 2.164148 3.378697 4.006087 3.488839 10 H 3.842518 3.381527 2.144435 1.094837 2.210480 11 H 3.483369 2.986720 2.123388 1.097951 2.182365 12 H 3.381611 3.842666 3.325313 2.210466 1.094840 13 H 2.986329 3.482871 3.276807 2.182356 1.097953 14 H 2.140183 3.384669 3.810128 3.537639 2.214097 15 C 3.198733 2.877044 2.311850 2.844843 3.202851 16 C 2.876890 3.198787 3.022541 3.202781 2.844909 17 C 4.707089 4.707196 3.858624 3.431428 3.431515 18 H 3.485793 2.893767 2.524167 3.504557 4.057677 19 H 2.893617 3.485833 3.700853 4.057650 3.504656 20 H 4.897854 4.897937 3.919691 3.086366 3.086451 21 H 5.721708 5.721827 4.874786 4.499730 4.499819 22 O 4.371358 3.984919 3.024187 3.077118 3.611857 23 O 3.984749 4.371403 3.925428 3.611773 3.077195 6 7 8 9 10 6 C 0.000000 7 H 3.810127 0.000000 8 H 3.378687 2.467606 0.000000 9 H 2.151065 4.272025 2.488386 0.000000 10 H 3.325069 2.486545 4.283733 4.923474 0.000000 11 H 3.277133 2.572590 3.840848 4.520596 1.747600 12 H 2.144504 4.213475 4.923646 4.283808 2.367296 13 H 2.123319 4.216343 4.520033 3.840475 2.908783 14 H 1.088401 4.887142 4.272040 2.467641 4.213175 15 C 3.022360 2.715896 3.492533 3.956588 2.787520 16 C 2.311587 3.763997 3.956707 3.492302 3.325645 17 C 3.858372 4.281405 5.546410 5.546229 2.826153 18 H 3.700697 2.628307 3.170021 4.090116 3.523844 19 H 2.523980 4.475488 4.090212 3.169756 4.332844 20 H 3.919482 4.364031 5.834371 5.834233 2.344262 21 H 4.874519 5.190999 6.499814 6.499604 3.802048 22 O 3.925228 3.181397 4.655146 5.232754 2.501178 23 O 3.023891 4.619703 5.232866 4.654892 3.419171 11 12 13 14 15 11 H 0.000000 12 H 2.908490 0.000000 13 H 2.283633 1.747614 0.000000 14 H 4.216645 2.486501 2.572654 0.000000 15 C 3.892454 3.326130 4.280756 3.763737 0.000000 16 C 4.280755 2.788042 3.892488 2.715526 1.389689 17 C 4.426844 2.826602 4.427115 4.280987 2.263832 18 H 4.443061 4.333290 5.086433 4.475281 1.076818 19 H 5.086548 3.524374 4.443084 2.628011 2.211505 20 H 3.928603 2.344565 3.928962 4.363671 2.943465 21 H 5.466522 3.802475 5.466825 5.190540 3.066862 22 O 4.065236 3.419622 4.665907 4.619382 1.392873 23 O 4.665761 2.501693 4.065446 3.180914 2.265113 16 17 18 19 20 16 C 0.000000 17 C 2.263818 0.000000 18 H 2.211532 3.210637 0.000000 19 H 1.076817 3.210603 2.684974 0.000000 20 H 2.943453 1.099020 3.939276 3.939263 0.000000 21 H 3.066849 1.098168 3.853566 3.853519 1.799700 22 O 2.265094 1.424839 2.083850 3.241406 2.074623 23 O 1.392874 1.424827 3.241454 2.083844 2.074610 21 22 23 21 H 0.000000 22 O 2.073101 0.000000 23 O 2.073094 2.295907 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 2.110270 0.703621 -0.722977 2 6 0 2.110427 -0.703260 -0.723111 3 6 0 1.191543 -1.364045 0.078518 4 6 0 0.787170 -0.779052 1.416089 5 6 0 0.787256 0.778641 1.416320 6 6 0 1.191251 1.364023 0.078802 7 1 0 1.087193 -2.443582 -0.012746 8 1 0 2.653549 -1.243879 -1.494747 9 1 0 2.653239 1.244507 -1.494535 10 1 0 -0.186094 -1.183854 1.711995 11 1 0 1.500571 -1.142180 2.167550 12 1 0 -0.185842 1.183442 1.712786 13 1 0 1.501037 1.141453 2.167576 14 1 0 1.086662 2.443560 -0.012186 15 6 0 -0.755775 -0.694742 -0.972497 16 6 0 -0.755783 0.694947 -0.972306 17 6 0 -2.402008 -0.000073 0.417572 18 1 0 -0.500762 -1.342292 -1.794194 19 1 0 -0.500823 1.342682 -1.793871 20 1 0 -2.198202 -0.000220 1.497529 21 1 0 -3.485738 -0.000049 0.240083 22 8 0 -1.813181 -1.147950 -0.187265 23 8 0 -1.813180 1.147957 -0.186946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116024 1.0147359 0.9502997 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16902 -1.10743 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58461 -0.53190 -0.51125 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44090 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37337 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12094 0.12310 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22863 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32470 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50603 0.52006 Alpha virt. eigenvalues -- 0.54455 0.54458 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60772 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76530 0.78404 0.78729 0.79541 0.81923 Alpha virt. eigenvalues -- 0.83520 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86783 0.87210 0.87919 0.90081 0.91502 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99476 1.00113 1.01422 Alpha virt. eigenvalues -- 1.01445 1.07573 1.08804 1.09965 1.13573 Alpha virt. eigenvalues -- 1.13782 1.17555 1.19387 1.23492 1.25413 Alpha virt. eigenvalues -- 1.32782 1.33257 1.35519 1.37543 1.37718 Alpha virt. eigenvalues -- 1.39081 1.42798 1.45749 1.46390 1.53864 Alpha virt. eigenvalues -- 1.58275 1.62008 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72680 1.75094 1.82025 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86687 1.89240 1.90825 Alpha virt. eigenvalues -- 1.93106 1.93643 1.93852 1.94834 1.94979 Alpha virt. eigenvalues -- 1.97466 2.01521 2.01645 2.04340 2.05464 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09077 2.13134 2.14939 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26459 2.27528 2.29606 Alpha virt. eigenvalues -- 2.30063 2.32923 2.33014 2.35663 2.37027 Alpha virt. eigenvalues -- 2.39162 2.42145 2.43429 2.44434 2.44810 Alpha virt. eigenvalues -- 2.45639 2.48158 2.48244 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54171 2.55563 2.58450 2.59446 2.60120 Alpha virt. eigenvalues -- 2.60716 2.63136 2.63888 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73446 2.75381 2.77409 2.77855 2.81134 Alpha virt. eigenvalues -- 2.82603 2.85033 2.85783 2.89833 2.93318 Alpha virt. eigenvalues -- 2.95612 2.97256 3.04670 3.07410 3.11396 Alpha virt. eigenvalues -- 3.24275 3.24912 3.26567 3.26794 3.27986 Alpha virt. eigenvalues -- 3.32657 3.36977 3.40040 3.43033 3.47482 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75670 4.05927 4.18898 Alpha virt. eigenvalues -- 4.21726 4.35460 4.41707 4.49210 4.52877 Alpha virt. eigenvalues -- 4.57798 4.65497 4.82765 5.03833 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00005 2 2S -0.00006 0.00010 -0.00006 -0.00011 0.00008 3 2PX 0.00001 0.00000 0.00002 0.00006 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00001 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00076 -0.00093 0.00015 0.00048 0.00095 7 3PX -0.00033 0.00036 -0.00024 0.00000 -0.00049 8 3PY -0.00026 -0.00002 -0.00028 0.00021 -0.00030 9 3PZ 0.00022 -0.00017 0.00019 -0.00005 0.00053 10 4XX -0.00001 0.00001 -0.00001 -0.00007 0.00004 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00006 12 4ZZ -0.00001 0.00004 -0.00003 -0.00008 0.00006 13 4XY 0.00001 0.00001 0.00001 -0.00003 0.00002 14 4XZ -0.00001 0.00002 -0.00001 0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00006 -0.00007 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00009 -0.00005 17 2S 0.00011 0.00002 -0.00006 -0.00011 -0.00008 18 2PX -0.00001 0.00000 0.00002 0.00006 0.00005 19 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00001 20 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 21 3S -0.00120 -0.00004 0.00015 0.00049 -0.00095 22 3PX 0.00048 -0.00001 -0.00024 0.00000 0.00049 23 3PY -0.00016 0.00021 0.00028 -0.00021 -0.00030 24 3PZ -0.00027 0.00005 0.00019 -0.00005 -0.00053 25 4XX 0.00001 0.00000 -0.00001 -0.00007 -0.00004 26 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00006 27 4ZZ 0.00004 0.00002 -0.00003 -0.00008 -0.00006 28 4XY 0.00000 -0.00001 -0.00001 0.00003 0.00002 29 4XZ 0.00002 0.00001 -0.00001 0.00001 0.00000 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00024 32 2S -0.00015 -0.00002 0.00012 -0.00040 -0.00087 33 2PX -0.00001 -0.00002 -0.00004 0.00011 0.00008 34 2PY 0.00000 0.00000 0.00005 -0.00006 -0.00014 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00117 0.00000 -0.00081 0.00144 0.00369 37 3PX 0.00006 0.00014 0.00024 -0.00097 -0.00081 38 3PY 0.00049 -0.00006 -0.00070 0.00039 0.00142 39 3PZ -0.00010 -0.00024 -0.00042 0.00006 -0.00003 40 4XX 0.00002 0.00001 0.00005 -0.00005 -0.00014 41 4YY -0.00002 -0.00001 0.00006 -0.00024 -0.00033 42 4ZZ -0.00001 0.00000 0.00004 -0.00013 -0.00021 43 4XY 0.00001 0.00001 0.00002 -0.00006 -0.00008 44 4XZ -0.00001 0.00001 0.00003 0.00010 0.00012 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00006 46 4 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00015 47 2S -0.00001 -0.00006 -0.00005 -0.00011 -0.00029 48 2PX -0.00003 0.00001 0.00006 0.00011 0.00014 49 2PY 0.00000 -0.00001 -0.00004 -0.00004 0.00003 50 2PZ -0.00002 -0.00001 -0.00001 0.00019 0.00026 51 3S -0.00018 0.00047 0.00055 -0.00030 0.00035 52 3PX -0.00012 -0.00009 -0.00002 -0.00058 -0.00150 53 3PY -0.00023 0.00001 -0.00001 0.00022 0.00093 54 3PZ 0.00046 -0.00013 -0.00045 -0.00029 -0.00066 55 4XX 0.00005 -0.00001 -0.00006 -0.00008 -0.00015 56 4YY 0.00000 -0.00001 -0.00003 -0.00011 -0.00012 57 4ZZ 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3PY 0.00352 105 3PZ 0.00548 106 10 H 1S 0.53585 107 2S 0.34827 108 3PX 0.00651 109 3PY 0.00291 110 3PZ 0.00270 111 11 H 1S 0.53368 112 2S 0.34968 113 3PX 0.00455 114 3PY 0.00279 115 3PZ 0.00473 116 12 H 1S 0.53585 117 2S 0.34828 118 3PX 0.00650 119 3PY 0.00291 120 3PZ 0.00270 121 13 H 1S 0.53368 122 2S 0.34967 123 3PX 0.00455 124 3PY 0.00279 125 3PZ 0.00473 126 14 H 1S 0.53825 127 2S 0.36911 128 3PX 0.00261 129 3PY 0.00787 130 3PZ 0.00230 131 15 C 1S 1.99225 132 2S 0.70624 133 2PX 0.59265 134 2PY 0.75500 135 2PZ 0.65112 136 3S 0.48419 137 3PX 0.24702 138 3PY 0.16556 139 3PZ 0.26045 140 4XX -0.00806 141 4YY 0.00068 142 4ZZ -0.00738 143 4XY 0.01101 144 4XZ 0.01078 145 4YZ 0.01312 146 16 C 1S 1.99225 147 2S 0.70624 148 2PX 0.59265 149 2PY 0.75503 150 2PZ 0.65110 151 3S 0.48420 152 3PX 0.24701 153 3PY 0.16557 154 3PZ 0.26045 155 4XX -0.00806 156 4YY 0.00068 157 4ZZ -0.00738 158 4XY 0.01101 159 4XZ 0.01078 160 4YZ 0.01312 161 17 C 1S 1.99198 162 2S 0.71728 163 2PX 0.72541 164 2PY 0.52979 165 2PZ 0.72028 166 3S 0.42459 167 3PX 0.22914 168 3PY 0.09159 169 3PZ 0.22088 170 4XX 0.00128 171 4YY 0.00328 172 4ZZ 0.00110 173 4XY 0.01767 174 4XZ 0.00682 175 4YZ 0.01932 176 18 H 1S 0.53482 177 2S 0.32639 178 3PX 0.00302 179 3PY 0.00433 180 3PZ 0.00614 181 19 H 1S 0.53483 182 2S 0.32639 183 3PX 0.00302 184 3PY 0.00433 185 3PZ 0.00614 186 20 H 1S 0.54544 187 2S 0.34423 188 3PX 0.00208 189 3PY 0.00122 190 3PZ 0.00765 191 21 H 1S 0.54470 192 2S 0.33549 193 3PX 0.00783 194 3PY 0.00102 195 3PZ 0.00199 196 22 O 1S 1.99235 197 2S 0.89798 198 2PX 0.93667 199 2PY 0.96339 200 2PZ 1.01157 201 3S 1.01593 202 3PX 0.52454 203 3PY 0.56228 204 3PZ 0.57280 205 4XX 0.00066 206 4YY -0.00194 207 4ZZ -0.00549 208 4XY 0.00770 209 4XZ 0.00378 210 4YZ 0.00700 211 23 O 1S 1.99235 212 2S 0.89798 213 2PX 0.93667 214 2PY 0.96336 215 2PZ 1.01161 216 3S 1.01593 217 3PX 0.52454 218 3PY 0.56225 219 3PZ 0.57283 220 4XX 0.00066 221 4YY -0.00194 222 4ZZ -0.00549 223 4XY 0.00770 224 4XZ 0.00378 225 4YZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861678 0.511651 -0.048941 -0.029568 -0.028126 0.546148 2 C 0.511651 4.861598 0.546188 -0.028129 -0.029565 -0.048941 3 C -0.048941 0.546188 4.971086 0.372362 -0.035000 -0.023910 4 C -0.029568 -0.028129 0.372362 4.950596 0.338146 -0.034992 5 C -0.028126 -0.029565 -0.035000 0.338146 4.950580 0.372355 6 C 0.546148 -0.048941 -0.023910 -0.034992 0.372355 4.971137 7 H 0.007435 -0.041025 0.372415 -0.049691 0.005247 0.000126 8 H -0.050026 0.376960 -0.050184 0.005510 -0.000096 0.005962 9 H 0.376962 -0.050023 0.005961 -0.000095 0.005509 -0.050187 10 H 0.001088 0.003711 -0.033739 0.362155 -0.028222 0.001530 11 H 0.001735 -0.006026 -0.039887 0.385654 -0.033942 0.002438 12 H 0.003713 0.001087 0.001533 -0.028224 0.362164 -0.033725 13 H -0.006034 0.001738 0.002435 -0.033940 0.385657 -0.039898 14 H -0.041026 0.007435 0.000126 0.005246 -0.049689 0.372417 15 C -0.022325 -0.017728 0.112279 -0.004400 -0.014407 -0.007049 16 C -0.017751 -0.022315 -0.007049 -0.014401 -0.004413 0.112301 17 C -0.000122 -0.000122 0.000223 -0.000353 -0.000352 0.000223 18 H 0.002089 -0.004304 -0.018267 0.000393 0.000296 0.001023 19 H -0.004306 0.002087 0.001023 0.000295 0.000395 -0.018279 20 H -0.000063 -0.000063 0.000702 0.000443 0.000440 0.000703 21 H 0.000006 0.000006 -0.000072 0.000060 0.000060 -0.000072 22 O 0.000486 0.000582 -0.010663 -0.005151 0.000396 -0.000381 23 O 0.000583 0.000486 -0.000381 0.000395 -0.005139 -0.010671 7 8 9 10 11 12 1 C 0.007435 -0.050026 0.376962 0.001088 0.001735 0.003713 2 C -0.041025 0.376960 -0.050023 0.003711 -0.006026 0.001087 3 C 0.372415 -0.050184 0.005961 -0.033739 -0.039887 0.001533 4 C -0.049691 0.005510 -0.000095 0.362155 0.385654 -0.028224 5 C 0.005247 -0.000096 0.005509 -0.028222 -0.033942 0.362164 6 C 0.000126 0.005962 -0.050187 0.001530 0.002438 -0.033725 7 H 0.644884 -0.008626 -0.000152 -0.001261 -0.000944 -0.000161 8 H -0.008626 0.655785 -0.007978 -0.000209 -0.000043 0.000018 9 H -0.000152 -0.007978 0.655785 0.000018 -0.000001 -0.000209 10 H -0.001261 -0.000209 0.000018 0.642344 -0.042530 -0.013681 11 H -0.000944 -0.000043 -0.000001 -0.042530 0.636243 0.004604 12 H -0.000161 0.000018 -0.000209 -0.013681 0.004604 0.642328 13 H -0.000120 -0.000001 -0.000043 0.004606 -0.014117 -0.042525 14 H -0.000005 -0.000152 -0.008626 -0.000161 -0.000120 -0.001265 15 C -0.008882 0.000522 -0.000046 -0.010795 0.001980 0.000518 16 C 0.001179 -0.000046 0.000521 0.000517 0.000382 -0.010778 17 C -0.000030 0.000000 0.000000 -0.000770 -0.000020 -0.000768 18 H -0.000748 0.000358 0.000019 0.000553 -0.000067 -0.000050 19 H -0.000035 0.000019 0.000359 -0.000050 0.000004 0.000552 20 H 0.000012 0.000000 0.000000 -0.002384 0.000089 -0.002379 21 H 0.000000 0.000000 0.000000 0.000255 -0.000002 0.000254 22 O 0.000538 -0.000014 0.000001 0.013118 0.000032 0.000136 23 O -0.000013 0.000001 -0.000015 0.000136 -0.000028 0.013102 13 14 15 16 17 18 1 C -0.006034 -0.041026 -0.022325 -0.017751 -0.000122 0.002089 2 C 0.001738 0.007435 -0.017728 -0.022315 -0.000122 -0.004304 3 C 0.002435 0.000126 0.112279 -0.007049 0.000223 -0.018267 4 C -0.033940 0.005246 -0.004400 -0.014401 -0.000353 0.000393 5 C 0.385657 -0.049689 -0.014407 -0.004413 -0.000352 0.000296 6 C -0.039898 0.372417 -0.007049 0.112301 0.000223 0.001023 7 H -0.000120 -0.000005 -0.008882 0.001179 -0.000030 -0.000748 8 H -0.000001 -0.000152 0.000522 -0.000046 0.000000 0.000358 9 H -0.000043 -0.008626 -0.000046 0.000521 0.000000 0.000019 10 H 0.004606 -0.000161 -0.010795 0.000517 -0.000770 0.000553 11 H -0.014117 -0.000120 0.001980 0.000382 -0.000020 -0.000067 12 H -0.042525 -0.001265 0.000518 -0.010778 -0.000768 -0.000050 13 H 0.636236 -0.000941 0.000382 0.001980 -0.000020 0.000004 14 H -0.000941 0.644881 0.001180 -0.008889 -0.000030 -0.000035 15 C 0.000382 0.001180 4.864821 0.487555 -0.056680 0.393094 16 C 0.001980 -0.008889 0.487555 4.864818 -0.056681 -0.041981 17 C -0.000020 -0.000030 -0.056680 -0.056681 4.546181 0.005403 18 H 0.000004 -0.000035 0.393094 -0.041981 0.005403 0.570492 19 H -0.000067 -0.000751 -0.041982 0.393097 0.005403 -0.000318 20 H 0.000089 0.000012 0.004751 0.004751 0.371224 -0.000396 21 H -0.000002 0.000000 0.003812 0.003812 0.376646 0.000072 22 O -0.000028 -0.000013 0.227821 -0.039775 0.255530 -0.035463 23 O 0.000032 0.000538 -0.039773 0.227816 0.255535 0.002530 19 20 21 22 23 1 C -0.004306 -0.000063 0.000006 0.000486 0.000583 2 C 0.002087 -0.000063 0.000006 0.000582 0.000486 3 C 0.001023 0.000702 -0.000072 -0.010663 -0.000381 4 C 0.000295 0.000443 0.000060 -0.005151 0.000395 5 C 0.000395 0.000440 0.000060 0.000396 -0.005139 6 C -0.018279 0.000703 -0.000072 -0.000381 -0.010671 7 H -0.000035 0.000012 0.000000 0.000538 -0.000013 8 H 0.000019 0.000000 0.000000 -0.000014 0.000001 9 H 0.000359 0.000000 0.000000 0.000001 -0.000015 10 H -0.000050 -0.002384 0.000255 0.013118 0.000136 11 H 0.000004 0.000089 -0.000002 0.000032 -0.000028 12 H 0.000552 -0.002379 0.000254 0.000136 0.013102 13 H -0.000067 0.000089 -0.000002 -0.000028 0.000032 14 H -0.000751 0.000012 0.000000 -0.000013 0.000538 15 C -0.041982 0.004751 0.003812 0.227821 -0.039773 16 C 0.393097 0.004751 0.003812 -0.039775 0.227816 17 C 0.005403 0.371224 0.376646 0.255530 0.255535 18 H -0.000318 -0.000396 0.000072 -0.035463 0.002530 19 H 0.570504 -0.000396 0.000072 0.002530 -0.035463 20 H -0.000396 0.698718 -0.074248 -0.050692 -0.050693 21 H 0.000072 -0.074248 0.650493 -0.035056 -0.035057 22 O 0.002530 -0.050692 -0.035056 8.207617 -0.042333 23 O -0.035463 -0.050693 -0.035057 -0.042333 8.207634 Mulliken charges: 1 1 C -0.065284 2 C -0.065288 3 C -0.118239 4 C -0.192311 5 C -0.192294 6 C -0.118255 7 H 0.079857 8 H 0.072241 9 H 0.072239 10 H 0.103773 11 H 0.104564 12 H 0.103759 13 H 0.104577 14 H 0.079866 15 C 0.125354 16 C 0.125349 17 C 0.299582 18 H 0.125304 19 H 0.125306 20 H 0.099381 21 H 0.108962 22 O -0.489219 23 O -0.489222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006955 2 C 0.006953 3 C -0.038382 4 C 0.016027 5 C 0.016042 6 C -0.038390 15 C 0.250657 16 C 0.250655 17 C 0.507924 22 O -0.489219 23 O -0.489222 Electronic spatial extent (au): = 1460.8304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3011 Y= 0.0001 Z= -0.2276 Tot= 0.3774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0166 YY= -66.3013 ZZ= -61.1335 XY= -0.0001 XZ= -2.5797 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5328 YY= -1.8175 ZZ= 3.3503 XY= -0.0001 XZ= -2.5797 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3704 YYY= 0.0016 ZZZ= -4.4627 XYY= 4.5795 XXY= -0.0015 XXZ= 2.4197 XZZ= -4.3620 YZZ= -0.0004 YYZ= -4.5691 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7788 YYYY= -454.4613 ZZZZ= -400.8216 XXXY= 0.0011 XXXZ= -25.0816 YYYX= -0.0026 YYYZ= -0.0014 ZZZX= 1.5757 ZZZY= 0.0025 XXYY= -270.1118 XXZZ= -230.5258 YYZZ= -137.1146 XXYZ= -0.0024 YYXZ= -2.5000 ZZXY= -0.0010 N-N= 6.508681597681D+02 E-N=-2.466750534014D+03 KE= 4.958816422489D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177409 29.026236 2 O -19.177403 29.026359 3 O -10.293248 15.889054 4 O -10.239130 15.881496 5 O -10.238551 15.892767 6 O -10.186751 15.890830 7 O -10.186728 15.884934 8 O -10.180607 15.883420 9 O -10.180431 15.890072 10 O -10.169521 15.876467 11 O -10.169016 15.886374 12 O -1.107426 2.299108 13 O -1.013460 2.787815 14 O -0.829599 1.403784 15 O -0.766033 1.725787 16 O -0.733957 1.479827 17 O -0.728921 1.518941 18 O -0.643853 1.896830 19 O -0.614330 1.758621 20 O -0.603901 1.462018 21 O -0.584605 1.411768 22 O -0.531905 1.336017 23 O -0.511248 1.177405 24 O -0.493637 0.993031 25 O -0.469479 1.355138 26 O -0.446218 1.569122 27 O -0.443179 1.216066 28 O -0.440902 1.502207 29 O -0.405889 1.356199 30 O -0.397287 1.211951 31 O -0.389300 1.709583 32 O -0.383896 1.292469 33 O -0.373367 1.586523 34 O -0.355404 2.365926 35 O -0.349004 1.408454 36 O -0.328273 1.781467 37 O -0.319073 1.470222 38 O -0.316852 1.391173 39 O -0.286388 1.369383 40 O -0.198399 1.279163 41 O -0.186156 1.796813 42 V -0.007625 1.480680 43 V 0.009541 1.671249 44 V 0.083589 0.941472 45 V 0.112350 0.986978 46 V 0.118039 1.786066 47 V 0.120940 1.828628 48 V 0.123103 0.999685 49 V 0.135344 1.073495 50 V 0.143718 1.562862 51 V 0.145463 1.037747 52 V 0.163162 1.617910 53 V 0.171299 1.396834 54 V 0.177260 1.369840 55 V 0.192688 1.270964 56 V 0.196990 2.347240 57 V 0.203312 1.218424 58 V 0.228634 1.304997 59 V 0.235896 1.139629 60 V 0.242044 1.407076 61 V 0.248321 1.431256 62 V 0.303166 1.679661 63 V 0.311637 1.475000 64 V 0.324705 1.763819 65 V 0.368497 2.506144 66 V 0.429409 1.911067 67 V 0.471060 1.799980 68 V 0.475083 1.839877 69 V 0.485080 1.593943 70 V 0.506031 1.998348 71 V 0.520061 2.130047 72 V 0.544545 2.494736 73 V 0.544575 1.919313 74 V 0.546486 1.917806 75 V 0.567829 2.362966 76 V 0.576830 2.179787 77 V 0.603926 2.293870 78 V 0.607724 1.954678 79 V 0.612284 1.907018 80 V 0.631361 2.376023 81 V 0.661819 2.527809 82 V 0.675160 2.540645 83 V 0.703915 2.359732 84 V 0.716057 2.416885 85 V 0.735504 2.508930 86 V 0.747982 2.574645 87 V 0.765305 2.165128 88 V 0.784041 2.361031 89 V 0.787289 2.564257 90 V 0.795407 2.382340 91 V 0.819230 2.476499 92 V 0.835203 2.290554 93 V 0.836253 2.666267 94 V 0.847624 2.529154 95 V 0.860022 2.460684 96 V 0.863662 2.556759 97 V 0.867830 2.411546 98 V 0.872103 2.752423 99 V 0.879187 2.409438 100 V 0.900814 2.602767 101 V 0.915018 2.639582 102 V 0.923424 2.492880 103 V 0.941755 2.594352 104 V 0.994759 2.296307 105 V 1.001132 2.224602 106 V 1.014220 2.834057 107 V 1.014447 2.336946 108 V 1.075728 2.982897 109 V 1.088042 2.552676 110 V 1.099648 2.725624 111 V 1.135732 3.041817 112 V 1.137818 2.581259 113 V 1.175549 2.452560 114 V 1.193871 2.504013 115 V 1.234924 2.356017 116 V 1.254135 2.494518 117 V 1.327818 2.512616 118 V 1.332575 2.666406 119 V 1.355186 2.527587 120 V 1.375429 2.508636 121 V 1.377179 2.450082 122 V 1.390811 2.814610 123 V 1.427978 2.547622 124 V 1.457487 2.580999 125 V 1.463898 2.703831 126 V 1.538640 2.649684 127 V 1.582750 2.718082 128 V 1.620080 2.781995 129 V 1.661302 2.817211 130 V 1.682044 2.687309 131 V 1.701861 2.848347 132 V 1.718920 2.803456 133 V 1.726802 2.920914 134 V 1.750942 3.005869 135 V 1.820245 3.067798 136 V 1.846683 3.167266 137 V 1.857381 3.068217 138 V 1.858559 3.127950 139 V 1.866868 3.032146 140 V 1.892402 3.101644 141 V 1.908246 3.321480 142 V 1.931065 3.281569 143 V 1.936432 3.298864 144 V 1.938517 3.525301 145 V 1.948337 3.218348 146 V 1.949794 3.419823 147 V 1.974658 3.142642 148 V 2.015208 3.249841 149 V 2.016448 3.263100 150 V 2.043400 3.221042 151 V 2.054638 3.464862 152 V 2.056468 3.319847 153 V 2.073530 3.265925 154 V 2.090772 3.273839 155 V 2.131343 3.338090 156 V 2.149395 3.282803 157 V 2.213994 3.412109 158 V 2.258453 3.421581 159 V 2.264586 3.281254 160 V 2.275277 3.505489 161 V 2.296065 3.342647 162 V 2.300631 3.667814 163 V 2.329234 3.562490 164 V 2.330140 3.621854 165 V 2.356627 3.788318 166 V 2.370271 3.507730 167 V 2.391621 3.454344 168 V 2.421447 3.518641 169 V 2.434295 3.756260 170 V 2.444343 3.691447 171 V 2.448102 3.538539 172 V 2.456387 3.674601 173 V 2.481582 3.631239 174 V 2.482437 3.607488 175 V 2.500934 3.544496 176 V 2.535331 3.701442 177 V 2.541706 3.863613 178 V 2.555632 3.714386 179 V 2.584497 3.667441 180 V 2.594463 3.901817 181 V 2.601196 3.852851 182 V 2.607157 3.711860 183 V 2.631361 3.865434 184 V 2.638876 3.980864 185 V 2.700860 3.827982 186 V 2.725906 4.019887 187 V 2.734460 3.883725 188 V 2.753808 4.054101 189 V 2.774090 4.143016 190 V 2.778551 4.123999 191 V 2.811337 4.113160 192 V 2.826033 3.961630 193 V 2.850329 4.178896 194 V 2.857825 4.577941 195 V 2.898335 4.104335 196 V 2.933181 4.205218 197 V 2.956123 4.302168 198 V 2.972564 4.224835 199 V 3.046703 4.645788 200 V 3.074096 4.513424 201 V 3.113958 4.866604 202 V 3.242753 4.741848 203 V 3.249120 4.962793 204 V 3.265667 4.934504 205 V 3.267936 4.985009 206 V 3.279858 5.143021 207 V 3.326570 5.031919 208 V 3.369767 5.092760 209 V 3.400399 5.056336 210 V 3.430326 5.091845 211 V 3.474824 5.238775 212 V 3.555946 5.205221 213 V 3.636551 5.841063 214 V 3.756705 5.671771 215 V 4.059273 10.853658 216 V 4.188984 10.068674 217 V 4.217263 10.648976 218 V 4.354599 10.265748 219 V 4.417069 9.954804 220 V 4.492103 9.942279 221 V 4.528765 10.275715 222 V 4.577976 10.238917 223 V 4.654967 10.193096 224 V 4.827650 10.589037 225 V 5.038328 11.487147 Total kinetic energy from orbitals= 4.958816422490D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RB3LYP|6-31G(d,p)|C9H12O2|AD5215|28 -Nov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=conn ectivity integral=grid=ultrafine gfprint pop=full||Title Card Required ||0,1|C,-2.1179457971,-0.703399044,-0.656807893|C,-2.1180470997,0.7034 817552,-0.6566399353|C,-1.1737937393,1.364064176,0.115117345|C,-0.7265 760427,0.7787740882,1.438847108|C,-0.7267215072,-0.7789186502,1.438753 238|C,-1.1736091476,-1.364003655,0.114817258|H,-1.0723910156,2.4436168 78,0.0207665362|H,-2.6857162402,1.2442841001,-1.410269564|H,-2.6855063 053,-1.24410199,-1.4105915011|H,0.2557307091,1.1834790505,1.7033395757 |H,-1.415389243,1.1417683732,2.212971577|H,0.2554027342,-1.183817153,1 .703639414|H,-1.4159512336,-1.1418640486,2.2125323837|H,-1.072050583,- 2.4435246783,0.0202818133|C,0.7386358397,0.6949145381,-0.9982111651|C, 0.7385901737,-0.6947743135,-0.9983127917|C,2.4287543365,-0.000107505,0 .3379704728|H,0.4573182142,1.3426469761,-1.8111316077|H,0.4572750059,- 1.3423268338,-1.8113758771|H,2.2598365342,-0.0001822269,1.4239318216|H ,3.5062059644,-0.0001327054,0.1256695708|O,1.8208024201,1.1479184049,- 0.2473470114|O,1.820714022,-1.1479885366,-0.2475107676||Version=EM64W- G09RevD.01|State=1-A|HF=-500.506565|RMSD=3.857e-009|RMSF=2.606e-006|Di pole=0.1155117,-0.0000139,-0.0933009|Quadrupole=-1.0123661,-1.3512775, 2.3636436,-0.0004658,2.0308364,-0.0002953|PG=C01 [X(C9H12O2)]||@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 27 minutes 17.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 12:32:14 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1179457971,-0.703399044,-0.656807893 C,0,-2.1180470997,0.7034817552,-0.6566399353 C,0,-1.1737937393,1.364064176,0.115117345 C,0,-0.7265760427,0.7787740882,1.438847108 C,0,-0.7267215072,-0.7789186502,1.438753238 C,0,-1.1736091476,-1.364003655,0.114817258 H,0,-1.0723910156,2.443616878,0.0207665362 H,0,-2.6857162402,1.2442841001,-1.410269564 H,0,-2.6855063053,-1.24410199,-1.4105915011 H,0,0.2557307091,1.1834790505,1.7033395757 H,0,-1.415389243,1.1417683732,2.212971577 H,0,0.2554027342,-1.183817153,1.703639414 H,0,-1.4159512336,-1.1418640486,2.2125323837 H,0,-1.072050583,-2.4435246783,0.0202818133 C,0,0.7386358397,0.6949145381,-0.9982111651 C,0,0.7385901737,-0.6947743135,-0.9983127917 C,0,2.4287543365,-0.000107505,0.3379704728 H,0,0.4573182142,1.3426469761,-1.8111316077 H,0,0.4572750059,-1.3423268338,-1.8113758771 H,0,2.2598365342,-0.0001822269,1.4239318216 H,0,3.5062059644,-0.0001327054,0.1256695708 O,0,1.8208024201,1.1479184049,-0.2473470114 O,0,1.820714022,-1.1479885366,-0.2475107676 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4069 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3869 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3869 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5149 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.3118 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0948 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.098 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5149 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0948 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.098 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.3116 calculate D2E/DX2 analytically ! ! R17 R(10,20) 2.3443 calculate D2E/DX2 analytically ! ! R18 R(12,20) 2.3446 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3897 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0768 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0768 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.099 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4248 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4248 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4434 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.8175 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 120.2753 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4444 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8176 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2744 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2124 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.1836 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 99.0539 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 115.5607 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 93.7135 calculate D2E/DX2 analytically ! ! A12 A(7,3,15) 99.6874 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7234 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.4605 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 107.6473 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.7 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 109.3049 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 105.6845 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7249 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 111.6987 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.3041 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 109.4655 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6417 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 105.6854 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2072 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 119.185 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 99.0582 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 115.5602 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 93.7269 calculate D2E/DX2 analytically ! ! A30 A(14,6,16) 99.6794 calculate D2E/DX2 analytically ! ! A31 A(4,10,20) 123.4764 calculate D2E/DX2 analytically ! ! A32 A(5,12,20) 123.4593 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 106.8251 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 88.472 calculate D2E/DX2 analytically ! ! A35 A(3,15,22) 106.7957 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 126.9746 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 108.9834 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 114.4754 calculate D2E/DX2 analytically ! ! A39 A(6,16,15) 106.8282 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 88.4749 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 106.7922 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 126.9718 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 108.9847 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.4749 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 109.9881 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.9006 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 109.9004 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.8302 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.8305 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 107.3512 calculate D2E/DX2 analytically ! ! A51 A(10,20,12) 60.6468 calculate D2E/DX2 analytically ! ! A52 A(10,20,17) 104.4263 calculate D2E/DX2 analytically ! ! A53 A(12,20,17) 104.4372 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.9122 calculate D2E/DX2 analytically ! ! A55 A(16,23,17) 106.9118 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0013 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 166.2413 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -166.2377 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0024 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.5401 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -171.6911 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -65.1884 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,5) -159.286 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,14) -5.5172 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,16) 100.9855 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.5327 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 171.6878 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 65.1787 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 159.2921 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 5.5126 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -100.9965 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.699 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.6675 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) -87.921 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -172.6157 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,10) -47.6472 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) 66.7642 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -70.0262 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 54.9422 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,11) 169.3537 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -56.4874 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) 71.8665 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) -172.9913 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 64.91 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) -166.7362 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) -51.594 calculate D2E/DX2 analytically ! ! D32 D(7,3,15,16) -178.365 calculate D2E/DX2 analytically ! ! D33 D(7,3,15,18) -50.0111 calculate D2E/DX2 analytically ! ! D34 D(7,3,15,22) 65.1311 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0188 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,12) 123.7637 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.6407 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.7193 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,12) 0.0256 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.6212 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 119.685 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,12) -116.5701 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,13) 0.0255 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,20) -101.7047 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,20) 23.8548 calculate D2E/DX2 analytically ! ! D46 D(11,4,10,20) 142.626 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.7286 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,14) 172.5959 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) 70.0088 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,1) -157.7003 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,14) 47.6242 calculate D2E/DX2 analytically ! ! D52 D(12,5,6,16) -54.9629 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 87.8876 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,14) -66.7879 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) -169.375 calculate D2E/DX2 analytically ! ! D56 D(4,5,12,20) -23.8878 calculate D2E/DX2 analytically ! ! D57 D(6,5,12,20) 101.6765 calculate D2E/DX2 analytically ! ! D58 D(13,5,12,20) -142.6579 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,15) 56.492 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) -71.8605 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) 172.9973 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,15) -64.9037 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) 166.7437 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) 51.6015 calculate D2E/DX2 analytically ! ! D65 D(14,6,16,15) 178.37 calculate D2E/DX2 analytically ! ! D66 D(14,6,16,19) 50.0174 calculate D2E/DX2 analytically ! ! D67 D(14,6,16,23) -65.1248 calculate D2E/DX2 analytically ! ! D68 D(4,10,20,12) -25.8166 calculate D2E/DX2 analytically ! ! D69 D(4,10,20,17) 72.8498 calculate D2E/DX2 analytically ! ! D70 D(5,12,20,10) 25.8305 calculate D2E/DX2 analytically ! ! D71 D(5,12,20,17) -72.8175 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,6) -0.0013 calculate D2E/DX2 analytically ! ! D73 D(3,15,16,19) 101.1196 calculate D2E/DX2 analytically ! ! D74 D(3,15,16,23) -115.0408 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,6) -101.117 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,19) 0.0039 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,23) 143.8435 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,6) 115.0399 calculate D2E/DX2 analytically ! ! D79 D(22,15,16,19) -143.8392 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,23) 0.0005 calculate D2E/DX2 analytically ! ! D81 D(3,15,22,17) 109.4031 calculate D2E/DX2 analytically ! ! D82 D(16,15,22,17) -5.6572 calculate D2E/DX2 analytically ! ! D83 D(18,15,22,17) -154.4664 calculate D2E/DX2 analytically ! ! D84 D(6,16,23,17) -109.4062 calculate D2E/DX2 analytically ! ! D85 D(15,16,23,17) 5.6565 calculate D2E/DX2 analytically ! ! D86 D(19,16,23,17) 154.4617 calculate D2E/DX2 analytically ! ! D87 D(21,17,20,10) 148.5783 calculate D2E/DX2 analytically ! ! D88 D(21,17,20,12) -148.5786 calculate D2E/DX2 analytically ! ! D89 D(22,17,20,10) 27.5422 calculate D2E/DX2 analytically ! ! D90 D(22,17,20,12) 90.3854 calculate D2E/DX2 analytically ! ! D91 D(23,17,20,10) -90.3854 calculate D2E/DX2 analytically ! ! D92 D(23,17,20,12) -27.5423 calculate D2E/DX2 analytically ! ! D93 D(20,17,22,15) -110.4429 calculate D2E/DX2 analytically ! ! D94 D(21,17,22,15) 128.4262 calculate D2E/DX2 analytically ! ! D95 D(23,17,22,15) 9.0534 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,16) 110.4434 calculate D2E/DX2 analytically ! ! D97 D(21,17,23,16) -128.4256 calculate D2E/DX2 analytically ! ! D98 D(22,17,23,16) -9.0531 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 -2.117946 -0.703399 -0.656808 2 6 0 -2.118047 0.703482 -0.656640 3 6 0 -1.173794 1.364064 0.115117 4 6 0 -0.726576 0.778774 1.438847 5 6 0 -0.726722 -0.778919 1.438753 6 6 0 -1.173609 -1.364004 0.114817 7 1 0 -1.072391 2.443617 0.020767 8 1 0 -2.685716 1.244284 -1.410270 9 1 0 -2.685506 -1.244102 -1.410592 10 1 0 0.255731 1.183479 1.703340 11 1 0 -1.415389 1.141768 2.212972 12 1 0 0.255403 -1.183817 1.703639 13 1 0 -1.415951 -1.141864 2.212532 14 1 0 -1.072051 -2.443525 0.020282 15 6 0 0.738636 0.694915 -0.998211 16 6 0 0.738590 -0.694774 -0.998313 17 6 0 2.428754 -0.000108 0.337970 18 1 0 0.457318 1.342647 -1.811132 19 1 0 0.457275 -1.342327 -1.811376 20 1 0 2.259837 -0.000182 1.423932 21 1 0 3.506206 -0.000133 0.125670 22 8 0 1.820802 1.147918 -0.247347 23 8 0 1.820714 -1.147989 -0.247511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406881 0.000000 3 C 2.400353 1.386936 0.000000 4 C 2.919678 2.516531 1.514869 0.000000 5 C 2.516463 2.919584 2.558175 1.557693 0.000000 6 C 1.386930 2.400334 2.728068 2.558201 1.514873 7 H 3.384671 2.140174 1.088402 2.214101 3.537642 8 H 2.164148 1.087508 2.151061 3.488896 4.005988 9 H 1.087508 2.164148 3.378697 4.006087 3.488839 10 H 3.842518 3.381527 2.144435 1.094837 2.210480 11 H 3.483369 2.986720 2.123388 1.097951 2.182365 12 H 3.381611 3.842666 3.325313 2.210466 1.094840 13 H 2.986329 3.482871 3.276807 2.182356 1.097953 14 H 2.140183 3.384669 3.810128 3.537639 2.214097 15 C 3.198733 2.877044 2.311850 2.844843 3.202851 16 C 2.876890 3.198787 3.022541 3.202781 2.844909 17 C 4.707089 4.707196 3.858624 3.431428 3.431515 18 H 3.485793 2.893767 2.524167 3.504557 4.057677 19 H 2.893617 3.485833 3.700853 4.057650 3.504656 20 H 4.897854 4.897937 3.919691 3.086366 3.086451 21 H 5.721708 5.721827 4.874786 4.499730 4.499819 22 O 4.371358 3.984919 3.024187 3.077118 3.611857 23 O 3.984749 4.371403 3.925428 3.611773 3.077195 6 7 8 9 10 6 C 0.000000 7 H 3.810127 0.000000 8 H 3.378687 2.467606 0.000000 9 H 2.151065 4.272025 2.488386 0.000000 10 H 3.325069 2.486545 4.283733 4.923474 0.000000 11 H 3.277133 2.572590 3.840848 4.520596 1.747600 12 H 2.144504 4.213475 4.923646 4.283808 2.367296 13 H 2.123319 4.216343 4.520033 3.840475 2.908783 14 H 1.088401 4.887142 4.272040 2.467641 4.213175 15 C 3.022360 2.715896 3.492533 3.956588 2.787520 16 C 2.311587 3.763997 3.956707 3.492302 3.325645 17 C 3.858372 4.281405 5.546410 5.546229 2.826153 18 H 3.700697 2.628307 3.170021 4.090116 3.523844 19 H 2.523980 4.475488 4.090212 3.169756 4.332844 20 H 3.919482 4.364031 5.834371 5.834233 2.344262 21 H 4.874519 5.190999 6.499814 6.499604 3.802048 22 O 3.925228 3.181397 4.655146 5.232754 2.501178 23 O 3.023891 4.619703 5.232866 4.654892 3.419171 11 12 13 14 15 11 H 0.000000 12 H 2.908490 0.000000 13 H 2.283633 1.747614 0.000000 14 H 4.216645 2.486501 2.572654 0.000000 15 C 3.892454 3.326130 4.280756 3.763737 0.000000 16 C 4.280755 2.788042 3.892488 2.715526 1.389689 17 C 4.426844 2.826602 4.427115 4.280987 2.263832 18 H 4.443061 4.333290 5.086433 4.475281 1.076818 19 H 5.086548 3.524374 4.443084 2.628011 2.211505 20 H 3.928603 2.344565 3.928962 4.363671 2.943465 21 H 5.466522 3.802475 5.466825 5.190540 3.066862 22 O 4.065236 3.419622 4.665907 4.619382 1.392873 23 O 4.665761 2.501693 4.065446 3.180914 2.265113 16 17 18 19 20 16 C 0.000000 17 C 2.263818 0.000000 18 H 2.211532 3.210637 0.000000 19 H 1.076817 3.210603 2.684974 0.000000 20 H 2.943453 1.099020 3.939276 3.939263 0.000000 21 H 3.066849 1.098168 3.853566 3.853519 1.799700 22 O 2.265094 1.424839 2.083850 3.241406 2.074623 23 O 1.392874 1.424827 3.241454 2.083844 2.074610 21 22 23 21 H 0.000000 22 O 2.073101 0.000000 23 O 2.073094 2.295907 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 2.110270 0.703621 -0.722977 2 6 0 2.110427 -0.703260 -0.723111 3 6 0 1.191543 -1.364045 0.078518 4 6 0 0.787170 -0.779052 1.416089 5 6 0 0.787256 0.778641 1.416320 6 6 0 1.191251 1.364023 0.078802 7 1 0 1.087193 -2.443582 -0.012746 8 1 0 2.653549 -1.243879 -1.494747 9 1 0 2.653239 1.244507 -1.494535 10 1 0 -0.186094 -1.183854 1.711995 11 1 0 1.500571 -1.142180 2.167550 12 1 0 -0.185842 1.183442 1.712786 13 1 0 1.501037 1.141453 2.167576 14 1 0 1.086662 2.443560 -0.012186 15 6 0 -0.755775 -0.694742 -0.972497 16 6 0 -0.755783 0.694947 -0.972306 17 6 0 -2.402008 -0.000073 0.417572 18 1 0 -0.500762 -1.342292 -1.794194 19 1 0 -0.500823 1.342682 -1.793871 20 1 0 -2.198202 -0.000220 1.497529 21 1 0 -3.485738 -0.000049 0.240083 22 8 0 -1.813181 -1.147950 -0.187265 23 8 0 -1.813180 1.147957 -0.186946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116024 1.0147359 0.9502997 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.987831877759 1.329651341032 -1.366229359712 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 3.987831877759 1.329651341032 -1.366229359712 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 3.987831877759 1.329651341032 -1.366229359712 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.987831877759 1.329651341032 -1.366229359712 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.988128604539 -1.328968068413 -1.366480965729 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 3.988128604539 -1.328968068413 -1.366480965729 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 3.988128604539 -1.328968068413 -1.366480965729 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.988128604539 -1.328968068413 -1.366480965729 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.251689859995 -2.577670723757 0.148377762709 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 2.251689859995 -2.577670723757 0.148377762709 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 2.251689859995 -2.577670723757 0.148377762709 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.251689859995 -2.577670723757 0.148377762709 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.487535299792 -1.472195028057 2.676019589671 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 1.487535299792 -1.472195028057 2.676019589671 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 1.487535299792 -1.472195028057 2.676019589671 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.487535299792 -1.472195028057 2.676019589671 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.487698960845 1.471417627900 2.676456425682 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 1.487698960845 1.471417627900 2.676456425682 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 1.487698960845 1.471417627900 2.676456425682 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.487698960845 1.471417627900 2.676456425682 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.251138406940 2.577630334331 0.148913276613 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 2.251138406940 2.577630334331 0.148913276613 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 2.251138406940 2.577630334331 0.148913276613 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.251138406940 2.577630334331 0.148913276613 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 2.054496490491 -4.617700281994 -0.024087056229 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 2.054496490491 -4.617700281994 -0.024087056229 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 2.054496490491 -4.617700281994 -0.024087056229 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 5.014480058209 -2.350591066695 -2.824661783394 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 5.014480058209 -2.350591066695 -2.824661783394 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 5.014480058209 -2.350591066695 -2.824661783394 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 5.013895621770 2.351777159162 -2.824261854949 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 5.013895621770 2.351777159162 -2.824261854949 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 5.013895621770 2.351777159162 -2.824261854949 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 -0.351667365055 -2.237160771568 3.235202428719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 -0.351667365055 -2.237160771568 3.235202428719 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 -0.351667365055 -2.237160771568 3.235202428719 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 2.835668064999 -2.158407112154 4.096075785768 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 2.835668064999 -2.158407112154 4.096075785768 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 2.835668064999 -2.158407112154 4.096075785768 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 -0.351189792659 2.236380532582 3.236695565467 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 -0.351189792659 2.236380532582 3.236695565467 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 -0.351189792659 2.236380532582 3.236695565467 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 2.836548313921 2.157032873648 4.096125376248 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 2.836548313921 2.157032873648 4.096125376248 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 2.836548313921 2.157032873648 4.096125376248 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 2.053493403937 4.617658784513 -0.023027284698 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 2.053493403937 4.617658784513 -0.023027284698 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 2.053493403937 4.617658784513 -0.023027284698 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -1.428208703326 -1.312872520323 -1.837753782694 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 132 - 135 -1.428208703326 -1.312872520323 -1.837753782694 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 136 - 139 -1.428208703326 -1.312872520323 -1.837753782694 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -1.428208703326 -1.312872520323 -1.837753782694 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 -1.428222643538 1.313258802674 -1.837392714656 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 54 SP 3 bf 147 - 150 -1.428222643538 1.313258802674 -1.837392714656 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 55 SP 1 bf 151 - 154 -1.428222643538 1.313258802674 -1.837392714656 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 -1.428222643538 1.313258802674 -1.837392714656 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 -4.539136468746 -0.000138479307 0.789096447491 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 58 SP 3 bf 162 - 165 -4.539136468746 -0.000138479307 0.789096447491 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 59 SP 1 bf 166 - 169 -4.539136468746 -0.000138479307 0.789096447491 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 -4.539136468746 -0.000138479307 0.789096447491 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 -0.946303820256 -2.536563582778 -3.390534559367 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 -0.946303820256 -2.536563582778 -3.390534559367 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 -0.946303820256 -2.536563582778 -3.390534559367 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 -0.946418704887 2.537301575528 -3.389924719730 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 -0.946418704887 2.537301575528 -3.389924719730 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 -0.946418704887 2.537301575528 -3.389924719730 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 -4.153999312850 -0.000415408550 2.829920577298 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 -4.153999312850 -0.000415408550 2.829920577298 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 -4.153999312850 -0.000415408550 2.829920577298 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 -6.587089854555 -0.000093181914 0.453690469800 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 -6.587089854555 -0.000093181914 0.453690469800 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 -6.587089854555 -0.000093181914 0.453690469800 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 -3.426416110050 -2.169311361442 -0.353880090955 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 74 SP 3 bf 197 - 200 -3.426416110050 -2.169311361442 -0.353880090955 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 75 SP 1 bf 201 - 204 -3.426416110050 -2.169311361442 -0.353880090955 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 -3.426416110050 -2.169311361442 -0.353880090955 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 -3.426414423529 2.169323956910 -0.353276536692 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 78 SP 3 bf 212 - 215 -3.426414423529 2.169323956910 -0.353276536692 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 79 SP 1 bf 216 - 219 -3.426414423529 2.169323956910 -0.353276536692 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 -3.426414423529 2.169323956910 -0.353276536692 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8681597681 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_blyp.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=329173426. 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) = -500.506565048 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.31D-12 2.56D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16902 -1.10743 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58461 -0.53190 -0.51125 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44090 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37337 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12094 0.12310 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22863 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32470 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50603 0.52006 Alpha virt. eigenvalues -- 0.54455 0.54458 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60772 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76531 0.78404 0.78729 0.79541 0.81923 Alpha virt. eigenvalues -- 0.83520 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86783 0.87210 0.87919 0.90081 0.91502 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99476 1.00113 1.01422 Alpha virt. eigenvalues -- 1.01445 1.07573 1.08804 1.09965 1.13573 Alpha virt. eigenvalues -- 1.13782 1.17555 1.19387 1.23492 1.25413 Alpha virt. eigenvalues -- 1.32782 1.33257 1.35519 1.37543 1.37718 Alpha virt. eigenvalues -- 1.39081 1.42798 1.45749 1.46390 1.53864 Alpha virt. eigenvalues -- 1.58275 1.62008 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72680 1.75094 1.82025 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86687 1.89240 1.90825 Alpha virt. eigenvalues -- 1.93106 1.93643 1.93852 1.94834 1.94979 Alpha virt. eigenvalues -- 1.97466 2.01521 2.01645 2.04340 2.05464 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09077 2.13134 2.14939 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26459 2.27528 2.29606 Alpha virt. eigenvalues -- 2.30063 2.32923 2.33014 2.35663 2.37027 Alpha virt. eigenvalues -- 2.39162 2.42145 2.43429 2.44434 2.44810 Alpha virt. eigenvalues -- 2.45639 2.48158 2.48244 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54171 2.55563 2.58450 2.59446 2.60120 Alpha virt. eigenvalues -- 2.60716 2.63136 2.63888 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73446 2.75381 2.77409 2.77855 2.81134 Alpha virt. eigenvalues -- 2.82603 2.85033 2.85783 2.89833 2.93318 Alpha virt. eigenvalues -- 2.95612 2.97256 3.04670 3.07410 3.11396 Alpha virt. eigenvalues -- 3.24275 3.24912 3.26567 3.26794 3.27986 Alpha virt. eigenvalues -- 3.32657 3.36977 3.40040 3.43033 3.47482 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75670 4.05927 4.18898 Alpha virt. eigenvalues -- 4.21726 4.35460 4.41707 4.49210 4.52877 Alpha virt. eigenvalues -- 4.57798 4.65497 4.82765 5.03833 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00005 2 2S -0.00006 0.00010 -0.00006 -0.00011 0.00008 3 2PX 0.00001 0.00000 0.00002 0.00006 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00001 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00077 -0.00092 0.00015 0.00048 0.00095 7 3PX -0.00033 0.00035 -0.00024 0.00000 -0.00049 8 3PY -0.00026 -0.00002 -0.00028 0.00021 -0.00030 9 3PZ 0.00022 -0.00017 0.00019 -0.00005 0.00053 10 4XX -0.00001 0.00001 -0.00001 -0.00007 0.00004 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00006 12 4ZZ -0.00001 0.00004 -0.00003 -0.00008 0.00006 13 4XY 0.00001 0.00001 0.00001 -0.00003 0.00002 14 4XZ -0.00001 0.00002 -0.00001 0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00006 -0.00007 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00009 -0.00005 17 2S 0.00011 0.00002 -0.00006 -0.00011 -0.00008 18 2PX -0.00001 0.00000 0.00002 0.00006 0.00005 19 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00001 20 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 21 3S -0.00120 -0.00005 0.00015 0.00049 -0.00095 22 3PX 0.00048 -0.00001 -0.00024 0.00000 0.00049 23 3PY -0.00016 0.00021 0.00028 -0.00021 -0.00030 24 3PZ -0.00027 0.00005 0.00019 -0.00005 -0.00053 25 4XX 0.00001 0.00000 -0.00001 -0.00007 -0.00004 26 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00006 27 4ZZ 0.00004 0.00002 -0.00003 -0.00008 -0.00006 28 4XY 0.00000 -0.00001 -0.00001 0.00003 0.00002 29 4XZ 0.00002 0.00001 -0.00001 0.00001 0.00000 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00024 32 2S -0.00015 -0.00002 0.00012 -0.00040 -0.00087 33 2PX -0.00001 -0.00002 -0.00004 0.00011 0.00008 34 2PY 0.00000 0.00000 0.00005 -0.00006 -0.00014 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00117 0.00001 -0.00081 0.00144 0.00369 37 3PX 0.00006 0.00014 0.00024 -0.00097 -0.00081 38 3PY 0.00049 -0.00005 -0.00070 0.00039 0.00142 39 3PZ -0.00010 -0.00024 -0.00042 0.00006 -0.00003 40 4XX 0.00002 0.00001 0.00005 -0.00005 -0.00014 41 4YY -0.00002 -0.00001 0.00006 -0.00024 -0.00033 42 4ZZ -0.00001 0.00000 0.00004 -0.00013 -0.00021 43 4XY 0.00001 0.00001 0.00002 -0.00006 -0.00008 44 4XZ -0.00001 0.00001 0.00003 0.00010 0.00012 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00006 46 4 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00015 47 2S -0.00001 -0.00006 -0.00005 -0.00011 -0.00029 48 2PX -0.00003 0.00001 0.00006 0.00011 0.00014 49 2PY 0.00000 -0.00001 -0.00004 -0.00004 0.00003 50 2PZ -0.00002 -0.00001 -0.00001 0.00019 0.00026 51 3S -0.00018 0.00047 0.00055 -0.00030 0.00035 52 3PX -0.00012 -0.00009 -0.00002 -0.00058 -0.00150 53 3PY -0.00023 0.00000 -0.00001 0.00022 0.00093 54 3PZ 0.00046 -0.00013 -0.00045 -0.00029 -0.00066 55 4XX 0.00005 -0.00001 -0.00006 -0.00008 -0.00015 56 4YY 0.00000 -0.00001 -0.00003 -0.00011 -0.00012 57 4ZZ -0.00001 -0.00003 0.00000 -0.00014 -0.00020 58 4XY 0.00001 0.00000 0.00002 0.00003 -0.00004 59 4XZ 0.00003 0.00000 -0.00004 -0.00003 -0.00005 60 4YZ 0.00000 0.00000 0.00002 0.00006 -0.00001 61 5 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00015 62 2S -0.00004 -0.00004 -0.00005 -0.00011 0.00029 63 2PX 0.00003 -0.00002 0.00006 0.00011 -0.00014 64 2PY 0.00001 0.00001 0.00004 0.00004 0.00003 65 2PZ 0.00001 -0.00002 -0.00001 0.00019 -0.00025 66 3S 0.00047 0.00018 0.00055 -0.00030 -0.00035 67 3PX 0.00001 -0.00015 -0.00002 -0.00059 0.00150 68 3PY -0.00015 0.00017 0.00001 -0.00023 0.00092 69 3PZ -0.00040 0.00026 -0.00045 -0.00029 0.00065 70 4XX -0.00004 0.00003 -0.00006 -0.00008 0.00015 71 4YY -0.00001 -0.00001 -0.00003 -0.00011 0.00011 72 4ZZ -0.00002 -0.00002 0.00000 -0.00014 0.00020 73 4XY 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 74 4XZ -0.00002 0.00002 -0.00004 -0.00003 0.00005 75 4YZ 0.00000 0.00000 -0.00002 -0.00006 -0.00001 76 6 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00024 77 2S 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3PY 0.00352 105 3PZ 0.00548 106 10 H 1S 0.53585 107 2S 0.34827 108 3PX 0.00651 109 3PY 0.00291 110 3PZ 0.00270 111 11 H 1S 0.53368 112 2S 0.34968 113 3PX 0.00455 114 3PY 0.00279 115 3PZ 0.00473 116 12 H 1S 0.53585 117 2S 0.34828 118 3PX 0.00650 119 3PY 0.00291 120 3PZ 0.00270 121 13 H 1S 0.53368 122 2S 0.34967 123 3PX 0.00455 124 3PY 0.00279 125 3PZ 0.00473 126 14 H 1S 0.53825 127 2S 0.36911 128 3PX 0.00261 129 3PY 0.00787 130 3PZ 0.00230 131 15 C 1S 1.99225 132 2S 0.70624 133 2PX 0.59265 134 2PY 0.75500 135 2PZ 0.65112 136 3S 0.48419 137 3PX 0.24702 138 3PY 0.16556 139 3PZ 0.26045 140 4XX -0.00806 141 4YY 0.00068 142 4ZZ -0.00738 143 4XY 0.01101 144 4XZ 0.01078 145 4YZ 0.01312 146 16 C 1S 1.99225 147 2S 0.70624 148 2PX 0.59265 149 2PY 0.75503 150 2PZ 0.65110 151 3S 0.48420 152 3PX 0.24701 153 3PY 0.16557 154 3PZ 0.26045 155 4XX -0.00806 156 4YY 0.00068 157 4ZZ -0.00738 158 4XY 0.01101 159 4XZ 0.01078 160 4YZ 0.01312 161 17 C 1S 1.99198 162 2S 0.71728 163 2PX 0.72541 164 2PY 0.52979 165 2PZ 0.72028 166 3S 0.42459 167 3PX 0.22914 168 3PY 0.09159 169 3PZ 0.22088 170 4XX 0.00128 171 4YY 0.00328 172 4ZZ 0.00110 173 4XY 0.01767 174 4XZ 0.00682 175 4YZ 0.01932 176 18 H 1S 0.53482 177 2S 0.32639 178 3PX 0.00302 179 3PY 0.00433 180 3PZ 0.00614 181 19 H 1S 0.53483 182 2S 0.32639 183 3PX 0.00302 184 3PY 0.00433 185 3PZ 0.00614 186 20 H 1S 0.54544 187 2S 0.34423 188 3PX 0.00208 189 3PY 0.00122 190 3PZ 0.00765 191 21 H 1S 0.54470 192 2S 0.33549 193 3PX 0.00783 194 3PY 0.00102 195 3PZ 0.00199 196 22 O 1S 1.99235 197 2S 0.89798 198 2PX 0.93667 199 2PY 0.96339 200 2PZ 1.01157 201 3S 1.01593 202 3PX 0.52454 203 3PY 0.56228 204 3PZ 0.57280 205 4XX 0.00066 206 4YY -0.00194 207 4ZZ -0.00549 208 4XY 0.00770 209 4XZ 0.00378 210 4YZ 0.00700 211 23 O 1S 1.99235 212 2S 0.89798 213 2PX 0.93667 214 2PY 0.96336 215 2PZ 1.01161 216 3S 1.01593 217 3PX 0.52454 218 3PY 0.56225 219 3PZ 0.57283 220 4XX 0.00066 221 4YY -0.00194 222 4ZZ -0.00549 223 4XY 0.00770 224 4XZ 0.00378 225 4YZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861678 0.511651 -0.048941 -0.029568 -0.028126 0.546148 2 C 0.511651 4.861597 0.546188 -0.028129 -0.029565 -0.048941 3 C -0.048941 0.546188 4.971087 0.372362 -0.035000 -0.023910 4 C -0.029568 -0.028129 0.372362 4.950596 0.338146 -0.034992 5 C -0.028126 -0.029565 -0.035000 0.338146 4.950579 0.372355 6 C 0.546148 -0.048941 -0.023910 -0.034992 0.372355 4.971136 7 H 0.007435 -0.041025 0.372415 -0.049691 0.005247 0.000126 8 H -0.050026 0.376960 -0.050184 0.005510 -0.000096 0.005962 9 H 0.376962 -0.050023 0.005961 -0.000095 0.005509 -0.050187 10 H 0.001088 0.003711 -0.033739 0.362155 -0.028222 0.001530 11 H 0.001735 -0.006026 -0.039887 0.385654 -0.033942 0.002438 12 H 0.003713 0.001087 0.001533 -0.028224 0.362164 -0.033725 13 H -0.006034 0.001738 0.002435 -0.033940 0.385657 -0.039898 14 H -0.041026 0.007435 0.000126 0.005246 -0.049689 0.372417 15 C -0.022325 -0.017728 0.112279 -0.004400 -0.014407 -0.007049 16 C -0.017751 -0.022315 -0.007049 -0.014401 -0.004413 0.112301 17 C -0.000122 -0.000122 0.000223 -0.000353 -0.000352 0.000223 18 H 0.002089 -0.004304 -0.018267 0.000393 0.000296 0.001023 19 H -0.004306 0.002087 0.001023 0.000295 0.000395 -0.018279 20 H -0.000063 -0.000063 0.000702 0.000443 0.000440 0.000703 21 H 0.000006 0.000006 -0.000072 0.000060 0.000060 -0.000072 22 O 0.000486 0.000582 -0.010663 -0.005151 0.000396 -0.000381 23 O 0.000583 0.000486 -0.000381 0.000395 -0.005139 -0.010671 7 8 9 10 11 12 1 C 0.007435 -0.050026 0.376962 0.001088 0.001735 0.003713 2 C -0.041025 0.376960 -0.050023 0.003711 -0.006026 0.001087 3 C 0.372415 -0.050184 0.005961 -0.033739 -0.039887 0.001533 4 C -0.049691 0.005510 -0.000095 0.362155 0.385654 -0.028224 5 C 0.005247 -0.000096 0.005509 -0.028222 -0.033942 0.362164 6 C 0.000126 0.005962 -0.050187 0.001530 0.002438 -0.033725 7 H 0.644884 -0.008626 -0.000152 -0.001261 -0.000944 -0.000161 8 H -0.008626 0.655785 -0.007978 -0.000209 -0.000043 0.000018 9 H -0.000152 -0.007978 0.655785 0.000018 -0.000001 -0.000209 10 H -0.001261 -0.000209 0.000018 0.642344 -0.042530 -0.013681 11 H -0.000944 -0.000043 -0.000001 -0.042530 0.636244 0.004604 12 H -0.000161 0.000018 -0.000209 -0.013681 0.004604 0.642328 13 H -0.000120 -0.000001 -0.000043 0.004606 -0.014117 -0.042525 14 H -0.000005 -0.000152 -0.008626 -0.000161 -0.000120 -0.001265 15 C -0.008882 0.000522 -0.000046 -0.010795 0.001980 0.000518 16 C 0.001179 -0.000046 0.000521 0.000517 0.000382 -0.010778 17 C -0.000030 0.000000 0.000000 -0.000770 -0.000020 -0.000768 18 H -0.000748 0.000358 0.000019 0.000553 -0.000067 -0.000050 19 H -0.000035 0.000019 0.000359 -0.000050 0.000004 0.000552 20 H 0.000012 0.000000 0.000000 -0.002384 0.000089 -0.002379 21 H 0.000000 0.000000 0.000000 0.000255 -0.000002 0.000254 22 O 0.000538 -0.000014 0.000001 0.013118 0.000032 0.000136 23 O -0.000013 0.000001 -0.000015 0.000136 -0.000028 0.013102 13 14 15 16 17 18 1 C -0.006034 -0.041026 -0.022325 -0.017751 -0.000122 0.002089 2 C 0.001738 0.007435 -0.017728 -0.022315 -0.000122 -0.004304 3 C 0.002435 0.000126 0.112279 -0.007049 0.000223 -0.018267 4 C -0.033940 0.005246 -0.004400 -0.014401 -0.000353 0.000393 5 C 0.385657 -0.049689 -0.014407 -0.004413 -0.000352 0.000296 6 C -0.039898 0.372417 -0.007049 0.112301 0.000223 0.001023 7 H -0.000120 -0.000005 -0.008882 0.001179 -0.000030 -0.000748 8 H -0.000001 -0.000152 0.000522 -0.000046 0.000000 0.000358 9 H -0.000043 -0.008626 -0.000046 0.000521 0.000000 0.000019 10 H 0.004606 -0.000161 -0.010795 0.000517 -0.000770 0.000553 11 H -0.014117 -0.000120 0.001980 0.000382 -0.000020 -0.000067 12 H -0.042525 -0.001265 0.000518 -0.010778 -0.000768 -0.000050 13 H 0.636236 -0.000941 0.000382 0.001980 -0.000020 0.000004 14 H -0.000941 0.644881 0.001180 -0.008889 -0.000030 -0.000035 15 C 0.000382 0.001180 4.864821 0.487555 -0.056680 0.393094 16 C 0.001980 -0.008889 0.487555 4.864818 -0.056681 -0.041981 17 C -0.000020 -0.000030 -0.056680 -0.056681 4.546181 0.005403 18 H 0.000004 -0.000035 0.393094 -0.041981 0.005403 0.570492 19 H -0.000067 -0.000751 -0.041982 0.393097 0.005403 -0.000318 20 H 0.000089 0.000012 0.004751 0.004751 0.371224 -0.000396 21 H -0.000002 0.000000 0.003812 0.003812 0.376646 0.000072 22 O -0.000028 -0.000013 0.227821 -0.039775 0.255530 -0.035463 23 O 0.000032 0.000538 -0.039773 0.227816 0.255535 0.002530 19 20 21 22 23 1 C -0.004306 -0.000063 0.000006 0.000486 0.000583 2 C 0.002087 -0.000063 0.000006 0.000582 0.000486 3 C 0.001023 0.000702 -0.000072 -0.010663 -0.000381 4 C 0.000295 0.000443 0.000060 -0.005151 0.000395 5 C 0.000395 0.000440 0.000060 0.000396 -0.005139 6 C -0.018279 0.000703 -0.000072 -0.000381 -0.010671 7 H -0.000035 0.000012 0.000000 0.000538 -0.000013 8 H 0.000019 0.000000 0.000000 -0.000014 0.000001 9 H 0.000359 0.000000 0.000000 0.000001 -0.000015 10 H -0.000050 -0.002384 0.000255 0.013118 0.000136 11 H 0.000004 0.000089 -0.000002 0.000032 -0.000028 12 H 0.000552 -0.002379 0.000254 0.000136 0.013102 13 H -0.000067 0.000089 -0.000002 -0.000028 0.000032 14 H -0.000751 0.000012 0.000000 -0.000013 0.000538 15 C -0.041982 0.004751 0.003812 0.227821 -0.039773 16 C 0.393097 0.004751 0.003812 -0.039775 0.227816 17 C 0.005403 0.371224 0.376646 0.255530 0.255535 18 H -0.000318 -0.000396 0.000072 -0.035463 0.002530 19 H 0.570504 -0.000396 0.000072 0.002530 -0.035463 20 H -0.000396 0.698718 -0.074248 -0.050692 -0.050693 21 H 0.000072 -0.074248 0.650493 -0.035056 -0.035057 22 O 0.002530 -0.050692 -0.035056 8.207616 -0.042333 23 O -0.035463 -0.050693 -0.035057 -0.042333 8.207634 Mulliken charges: 1 1 C -0.065285 2 C -0.065288 3 C -0.118240 4 C -0.192311 5 C -0.192293 6 C -0.118255 7 H 0.079857 8 H 0.072241 9 H 0.072239 10 H 0.103773 11 H 0.104564 12 H 0.103759 13 H 0.104577 14 H 0.079866 15 C 0.125354 16 C 0.125349 17 C 0.299582 18 H 0.125303 19 H 0.125306 20 H 0.099381 21 H 0.108961 22 O -0.489219 23 O -0.489222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006955 2 C 0.006954 3 C -0.038383 4 C 0.016027 5 C 0.016042 6 C -0.038389 15 C 0.250657 16 C 0.250655 17 C 0.507924 22 O -0.489219 23 O -0.489222 APT charges: 1 1 C -0.101189 2 C -0.101078 3 C 0.121083 4 C 0.066256 5 C 0.066270 6 C 0.121145 7 H -0.025334 8 H 0.003830 9 H 0.003831 10 H -0.019691 11 H -0.040481 12 H -0.019707 13 H -0.040483 14 H -0.025324 15 C 0.343646 16 C 0.343624 17 C 0.781644 18 H 0.009963 19 H 0.009957 20 H -0.067908 21 H -0.076045 22 O -0.677042 23 O -0.676969 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097358 2 C -0.097248 3 C 0.095749 4 C 0.006083 5 C 0.006081 6 C 0.095821 15 C 0.353608 16 C 0.353582 17 C 0.637692 22 O -0.677042 23 O -0.676969 Electronic spatial extent (au): = 1460.8304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3011 Y= 0.0001 Z= -0.2276 Tot= 0.3774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0167 YY= -66.3014 ZZ= -61.1335 XY= -0.0001 XZ= -2.5797 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5328 YY= -1.8175 ZZ= 3.3503 XY= -0.0001 XZ= -2.5797 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3704 YYY= 0.0016 ZZZ= -4.4627 XYY= 4.5795 XXY= -0.0015 XXZ= 2.4197 XZZ= -4.3620 YZZ= -0.0004 YYZ= -4.5691 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7789 YYYY= -454.4613 ZZZZ= -400.8216 XXXY= 0.0011 XXXZ= -25.0816 YYYX= -0.0026 YYYZ= -0.0014 ZZZX= 1.5757 ZZZY= 0.0025 XXYY= -270.1118 XXZZ= -230.5259 YYZZ= -137.1146 XXYZ= -0.0024 YYXZ= -2.5000 ZZXY= -0.0010 N-N= 6.508681597681D+02 E-N=-2.466750526867D+03 KE= 4.958816402192D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177409 29.026235 2 O -19.177403 29.026361 3 O -10.293248 15.889054 4 O -10.239130 15.881496 5 O -10.238550 15.892767 6 O -10.186751 15.890832 7 O -10.186728 15.884931 8 O -10.180607 15.883420 9 O -10.180431 15.890072 10 O -10.169521 15.876467 11 O -10.169016 15.886374 12 O -1.107426 2.299108 13 O -1.013460 2.787815 14 O -0.829599 1.403784 15 O -0.766033 1.725787 16 O -0.733957 1.479827 17 O -0.728921 1.518941 18 O -0.643853 1.896830 19 O -0.614330 1.758620 20 O -0.603901 1.462018 21 O -0.584605 1.411768 22 O -0.531905 1.336017 23 O -0.511248 1.177404 24 O -0.493637 0.993031 25 O -0.469479 1.355138 26 O -0.446218 1.569122 27 O -0.443178 1.216061 28 O -0.440902 1.502212 29 O -0.405889 1.356199 30 O -0.397287 1.211951 31 O -0.389300 1.709581 32 O -0.383896 1.292471 33 O -0.373367 1.586521 34 O -0.355404 2.365927 35 O -0.349004 1.408454 36 O -0.328273 1.781467 37 O -0.319073 1.470223 38 O -0.316852 1.391173 39 O -0.286388 1.369383 40 O -0.198399 1.279163 41 O -0.186156 1.796813 42 V -0.007625 1.480681 43 V 0.009541 1.671249 44 V 0.083589 0.941472 45 V 0.112350 0.986978 46 V 0.118039 1.786064 47 V 0.120941 1.828629 48 V 0.123103 0.999685 49 V 0.135344 1.073495 50 V 0.143719 1.562861 51 V 0.145463 1.037747 52 V 0.163162 1.617911 53 V 0.171299 1.396833 54 V 0.177260 1.369840 55 V 0.192688 1.270964 56 V 0.196990 2.347240 57 V 0.203312 1.218425 58 V 0.228634 1.304997 59 V 0.235896 1.139629 60 V 0.242044 1.407076 61 V 0.248321 1.431256 62 V 0.303166 1.679661 63 V 0.311637 1.475000 64 V 0.324705 1.763819 65 V 0.368497 2.506144 66 V 0.429409 1.911067 67 V 0.471060 1.799980 68 V 0.475083 1.839877 69 V 0.485080 1.593943 70 V 0.506031 1.998348 71 V 0.520061 2.130046 72 V 0.544545 2.494734 73 V 0.544575 1.919315 74 V 0.546486 1.917806 75 V 0.567829 2.362966 76 V 0.576830 2.179787 77 V 0.603926 2.293870 78 V 0.607724 1.954679 79 V 0.612284 1.907018 80 V 0.631361 2.376023 81 V 0.661819 2.527809 82 V 0.675160 2.540645 83 V 0.703915 2.359732 84 V 0.716057 2.416885 85 V 0.735504 2.508930 86 V 0.747982 2.574645 87 V 0.765305 2.165128 88 V 0.784041 2.361031 89 V 0.787289 2.564257 90 V 0.795407 2.382340 91 V 0.819230 2.476500 92 V 0.835203 2.290554 93 V 0.836253 2.666267 94 V 0.847624 2.529154 95 V 0.860022 2.460684 96 V 0.863662 2.556758 97 V 0.867830 2.411546 98 V 0.872103 2.752424 99 V 0.879187 2.409438 100 V 0.900814 2.602767 101 V 0.915018 2.639582 102 V 0.923424 2.492880 103 V 0.941755 2.594352 104 V 0.994759 2.296306 105 V 1.001132 2.224602 106 V 1.014220 2.834057 107 V 1.014447 2.336946 108 V 1.075728 2.982898 109 V 1.088042 2.552675 110 V 1.099648 2.725624 111 V 1.135732 3.041817 112 V 1.137818 2.581259 113 V 1.175549 2.452560 114 V 1.193871 2.504013 115 V 1.234924 2.356017 116 V 1.254135 2.494518 117 V 1.327818 2.512616 118 V 1.332575 2.666406 119 V 1.355186 2.527587 120 V 1.375429 2.508636 121 V 1.377179 2.450082 122 V 1.390811 2.814610 123 V 1.427978 2.547622 124 V 1.457487 2.580999 125 V 1.463898 2.703831 126 V 1.538640 2.649684 127 V 1.582750 2.718082 128 V 1.620080 2.781995 129 V 1.661302 2.817211 130 V 1.682044 2.687309 131 V 1.701861 2.848347 132 V 1.718920 2.803456 133 V 1.726802 2.920914 134 V 1.750942 3.005869 135 V 1.820245 3.067798 136 V 1.846683 3.167265 137 V 1.857381 3.068217 138 V 1.858559 3.127950 139 V 1.866868 3.032146 140 V 1.892402 3.101644 141 V 1.908246 3.321480 142 V 1.931065 3.281570 143 V 1.936432 3.298859 144 V 1.938517 3.525305 145 V 1.948337 3.218347 146 V 1.949794 3.419824 147 V 1.974658 3.142642 148 V 2.015208 3.249841 149 V 2.016448 3.263100 150 V 2.043400 3.221041 151 V 2.054638 3.464861 152 V 2.056468 3.319847 153 V 2.073530 3.265926 154 V 2.090772 3.273839 155 V 2.131343 3.338090 156 V 2.149395 3.282803 157 V 2.213994 3.412109 158 V 2.258453 3.421581 159 V 2.264586 3.281253 160 V 2.275277 3.505489 161 V 2.296065 3.342648 162 V 2.300631 3.667814 163 V 2.329234 3.562490 164 V 2.330140 3.621854 165 V 2.356627 3.788318 166 V 2.370271 3.507730 167 V 2.391621 3.454344 168 V 2.421447 3.518641 169 V 2.434295 3.756259 170 V 2.444343 3.691448 171 V 2.448102 3.538539 172 V 2.456387 3.674601 173 V 2.481582 3.631239 174 V 2.482437 3.607488 175 V 2.500934 3.544496 176 V 2.535331 3.701442 177 V 2.541706 3.863613 178 V 2.555632 3.714386 179 V 2.584497 3.667441 180 V 2.594463 3.901817 181 V 2.601196 3.852851 182 V 2.607157 3.711860 183 V 2.631361 3.865434 184 V 2.638876 3.980864 185 V 2.700860 3.827982 186 V 2.725906 4.019887 187 V 2.734460 3.883725 188 V 2.753808 4.054101 189 V 2.774090 4.143015 190 V 2.778551 4.123999 191 V 2.811337 4.113160 192 V 2.826033 3.961630 193 V 2.850329 4.178896 194 V 2.857825 4.577941 195 V 2.898335 4.104335 196 V 2.933181 4.205218 197 V 2.956123 4.302168 198 V 2.972564 4.224835 199 V 3.046703 4.645788 200 V 3.074096 4.513424 201 V 3.113958 4.866604 202 V 3.242753 4.741848 203 V 3.249120 4.962793 204 V 3.265667 4.934504 205 V 3.267936 4.985009 206 V 3.279858 5.143022 207 V 3.326570 5.031919 208 V 3.369767 5.092760 209 V 3.400399 5.056336 210 V 3.430326 5.091846 211 V 3.474824 5.238775 212 V 3.555946 5.205221 213 V 3.636551 5.841063 214 V 3.756705 5.671771 215 V 4.059273 10.853658 216 V 4.188984 10.068674 217 V 4.217263 10.648976 218 V 4.354599 10.265748 219 V 4.417069 9.954804 220 V 4.492103 9.942279 221 V 4.528765 10.275715 222 V 4.577976 10.238917 223 V 4.654967 10.193096 224 V 4.827650 10.589037 225 V 5.038328 11.487147 Total kinetic energy from orbitals= 4.958816402192D+02 Exact polarizability: 122.001 0.001 97.332 -6.359 -0.001 86.881 Approx polarizability: 206.158 0.005 182.115 -7.885 0.002 129.079 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 --- -530.8345 -6.6200 -0.0005 0.0004 0.0006 1.0610 Low frequencies --- 12.5572 99.4820 123.3019 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6664983 4.9888221 9.0998314 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 -- -530.8345 99.4773 123.2986 Red. masses -- 6.9483 4.2786 2.4451 Frc consts -- 1.1536 0.0249 0.0219 IR Inten -- 0.4244 0.0079 10.1870 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 0.08 -0.15 -0.02 0.02 0.00 0.04 5 6 0.00 0.00 -0.02 -0.08 -0.15 0.02 0.02 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 0.15 -0.06 0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 8 1 -0.16 0.00 -0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 9 1 -0.16 0.00 -0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 10 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.07 11 1 -0.11 0.02 0.10 0.07 -0.10 0.01 0.05 0.01 0.02 12 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.07 13 1 -0.11 -0.02 0.10 -0.07 -0.10 -0.02 0.05 -0.01 0.02 14 1 0.15 0.06 0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 15 6 -0.28 0.10 -0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 16 6 -0.28 -0.10 -0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 17 6 -0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 0.15 18 1 0.23 -0.15 0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 19 1 0.23 0.15 0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 20 1 -0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 0.06 21 1 -0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 0.63 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 -0.16 -0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.6646 174.5567 202.8266 Red. masses -- 4.5354 4.1102 1.8503 Frc consts -- 0.0492 0.0738 0.0448 IR Inten -- 0.0177 0.5863 0.0374 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 0.22 0.00 0.11 0.16 0.01 0.05 5 6 0.03 0.01 -0.05 0.22 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 0.28 -0.08 0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 8 1 0.16 -0.05 0.15 -0.16 0.00 -0.13 -0.06 -0.03 -0.06 9 1 -0.16 -0.05 -0.15 -0.16 0.00 -0.13 0.06 -0.03 0.06 10 1 -0.10 0.05 -0.13 0.24 0.02 0.23 0.31 -0.16 0.31 11 1 -0.20 0.04 0.23 0.31 -0.01 0.02 0.42 0.21 -0.10 12 1 0.10 0.05 0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 13 1 0.20 0.04 -0.23 0.31 0.00 0.02 -0.42 0.21 0.10 14 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 15 6 -0.06 0.07 -0.09 0.02 -0.01 0.09 -0.01 0.02 0.00 16 6 0.06 0.07 0.09 0.02 0.00 0.09 0.01 0.02 0.00 17 6 0.00 -0.02 0.00 -0.18 0.00 -0.15 0.00 0.00 0.00 18 1 0.09 0.09 -0.05 0.09 0.01 0.10 0.00 0.03 -0.01 19 1 -0.09 0.09 0.05 0.09 -0.01 0.10 0.00 0.03 0.01 20 1 0.00 -0.21 0.00 -0.28 0.00 -0.13 0.00 -0.05 0.00 21 1 0.00 0.06 0.00 -0.16 0.00 -0.25 0.00 0.05 0.00 22 8 -0.08 0.02 -0.18 -0.12 0.00 -0.10 -0.04 0.01 -0.05 23 8 0.08 0.02 0.18 -0.12 0.00 -0.10 0.04 0.01 0.05 7 8 9 A A A Frequencies -- 245.1003 279.5419 370.5986 Red. masses -- 6.9585 4.5366 3.0121 Frc consts -- 0.2463 0.2089 0.2437 IR Inten -- 0.3910 0.2721 0.6272 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.04 0.25 0.00 0.08 0.04 0.00 0.12 2 6 -0.02 0.12 -0.04 0.25 0.00 0.08 0.04 0.00 0.12 3 6 -0.05 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.04 0.07 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 5 6 0.04 0.07 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 6 6 0.05 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 7 1 0.01 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 8 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.14 0.02 0.18 9 1 0.02 0.14 0.05 0.46 0.00 0.23 0.14 -0.02 0.18 10 1 -0.05 0.10 -0.05 0.00 0.00 -0.14 0.19 0.01 0.28 11 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 12 1 0.05 0.10 0.05 0.00 0.00 -0.14 0.19 -0.01 0.28 13 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 14 1 -0.01 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 15 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.11 0.00 -0.16 16 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.11 0.00 -0.16 17 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 18 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 19 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 20 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 21 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 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 -- 508.0299 539.5077 593.4862 Red. masses -- 4.7304 3.9856 3.8640 Frc consts -- 0.7193 0.6835 0.8019 IR Inten -- 6.1502 0.9447 0.0245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 -0.20 0.21 0.14 0.00 0.03 -0.06 0.16 2 6 0.13 0.05 0.20 -0.21 0.14 0.00 -0.04 -0.06 -0.16 3 6 -0.11 0.05 -0.01 -0.02 0.03 0.14 0.10 -0.04 -0.01 4 6 -0.02 -0.12 0.05 -0.03 -0.14 0.16 0.01 0.06 -0.04 5 6 0.02 -0.12 -0.05 0.03 -0.14 -0.16 -0.01 0.06 0.04 6 6 0.11 0.05 0.01 0.02 0.03 -0.14 -0.10 -0.03 0.01 7 1 0.03 0.03 -0.06 0.01 0.05 -0.10 -0.05 -0.02 0.02 8 1 0.30 -0.03 0.37 -0.46 0.05 -0.11 -0.17 0.04 -0.33 9 1 -0.30 -0.03 -0.37 0.46 0.05 0.11 0.17 0.04 0.33 10 1 0.01 -0.11 0.18 -0.08 -0.09 0.12 -0.05 0.08 -0.25 11 1 0.10 -0.11 -0.06 -0.09 -0.08 0.25 -0.17 0.03 0.11 12 1 -0.01 -0.11 -0.18 0.08 -0.09 -0.12 0.05 0.08 0.25 13 1 -0.10 -0.11 0.06 0.09 -0.09 -0.25 0.17 0.03 -0.12 14 1 -0.03 0.03 0.06 -0.01 0.05 0.10 0.05 -0.02 -0.02 15 6 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.18 16 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 0.14 0.03 0.12 0.10 -0.05 0.11 0.24 -0.04 0.23 19 1 -0.13 0.03 -0.12 -0.10 -0.05 -0.11 -0.24 -0.04 -0.23 20 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 21 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 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 -- 595.1475 707.7689 745.3506 Red. masses -- 5.3914 1.2407 5.5097 Frc consts -- 1.1251 0.3662 1.8034 IR Inten -- 0.8537 29.5909 2.0124 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 0.02 -0.05 0.01 0.01 -0.01 0.00 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 0.02 0.05 0.01 0.01 0.01 0.00 7 1 0.05 0.30 0.09 0.39 -0.11 0.24 -0.20 0.03 -0.13 8 1 0.03 -0.21 -0.08 0.31 -0.03 0.24 -0.28 0.07 -0.23 9 1 0.04 0.21 -0.07 0.31 0.03 0.24 -0.28 -0.07 -0.23 10 1 -0.09 -0.04 -0.04 0.00 0.02 0.01 -0.03 0.04 -0.08 11 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 12 1 -0.09 0.04 -0.04 0.00 -0.02 0.01 -0.03 -0.04 -0.08 13 1 -0.14 0.12 0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 14 1 0.05 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.03 -0.13 15 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 0.09 0.02 -0.08 16 6 -0.05 0.02 -0.08 0.01 0.02 -0.03 0.09 -0.02 -0.08 17 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.12 0.00 0.12 18 1 -0.20 0.00 -0.15 -0.27 0.06 -0.20 -0.13 -0.22 0.04 19 1 -0.21 0.00 -0.15 -0.27 -0.06 -0.20 -0.13 0.22 0.04 20 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 21 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 22 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.35 0.00 23 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.35 0.00 16 17 18 A A A Frequencies -- 779.3101 811.9165 832.3514 Red. masses -- 1.2026 1.8209 1.4498 Frc consts -- 0.4303 0.7072 0.5918 IR Inten -- 9.2638 0.0098 19.5210 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.09 -0.04 -0.02 0.06 0.01 0.00 2 6 0.03 0.00 0.03 0.09 -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 0.02 -0.02 0.01 -0.06 5 6 0.03 0.03 0.02 -0.03 -0.02 -0.02 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 -0.07 -0.03 -0.08 -0.47 0.14 -0.25 0.18 -0.05 0.11 8 1 -0.22 0.09 -0.22 -0.13 0.00 -0.16 0.14 -0.04 0.18 9 1 -0.22 -0.09 -0.22 0.13 0.00 0.16 -0.14 -0.04 -0.18 10 1 -0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 -0.01 0.06 11 1 -0.16 -0.12 0.15 -0.06 -0.03 0.10 0.07 -0.02 -0.16 12 1 -0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 -0.01 -0.06 13 1 -0.16 0.12 0.15 0.06 -0.03 -0.10 -0.07 -0.01 0.16 14 1 -0.07 0.03 -0.08 0.47 0.14 0.25 -0.18 -0.05 -0.11 15 6 0.01 -0.02 0.01 -0.08 0.08 0.02 -0.08 0.05 0.04 16 6 0.01 0.02 0.01 0.08 0.08 -0.02 0.08 0.05 -0.04 17 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 18 1 -0.36 0.21 -0.32 0.19 -0.06 0.23 0.36 -0.21 0.41 19 1 -0.36 -0.21 -0.31 -0.19 -0.06 -0.23 -0.36 -0.21 -0.41 20 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 21 1 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.08 0.00 22 8 -0.01 -0.04 0.00 -0.04 -0.05 0.03 0.01 -0.01 -0.01 23 8 -0.01 0.04 0.00 0.04 -0.05 -0.03 -0.01 -0.01 0.01 19 20 21 A A A Frequencies -- 837.2328 851.7629 874.7534 Red. masses -- 2.0576 1.5301 3.3624 Frc consts -- 0.8498 0.6540 1.5159 IR Inten -- 0.0190 0.2196 18.2338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 0.01 -0.01 0.04 0.04 0.02 0.03 2 6 -0.05 0.01 0.04 0.01 0.01 0.04 -0.04 0.02 -0.03 3 6 -0.03 0.07 0.04 0.02 0.06 0.06 0.00 -0.04 -0.01 4 6 0.11 0.13 -0.09 -0.04 0.07 -0.09 -0.02 0.01 0.01 5 6 0.11 -0.13 -0.09 -0.04 -0.07 -0.09 0.02 0.01 -0.01 6 6 -0.03 -0.07 0.04 0.02 -0.06 0.06 0.00 -0.04 0.01 7 1 -0.02 0.06 0.21 0.13 0.04 0.20 0.23 -0.07 0.10 8 1 0.00 -0.02 0.11 -0.27 -0.01 -0.14 0.14 0.01 0.11 9 1 0.00 0.02 0.11 -0.27 0.01 -0.14 -0.14 0.01 -0.11 10 1 -0.09 0.41 -0.35 0.13 -0.15 0.15 -0.01 0.04 0.06 11 1 -0.22 -0.18 0.07 0.21 0.31 -0.21 0.01 0.03 -0.01 12 1 -0.09 -0.41 -0.35 0.13 0.15 0.15 0.01 0.04 -0.06 13 1 -0.22 0.18 0.07 0.21 -0.31 -0.21 -0.01 0.03 0.01 14 1 -0.02 -0.06 0.21 0.13 -0.04 0.20 -0.23 -0.07 -0.10 15 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.18 0.08 16 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.18 -0.08 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 18 1 0.06 -0.05 0.06 -0.19 0.12 -0.17 -0.34 0.38 -0.18 19 1 0.06 0.05 0.06 -0.19 -0.12 -0.17 0.34 0.38 0.18 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 21 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 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 -- 921.8768 946.4655 959.9858 Red. masses -- 2.2158 3.2338 1.2930 Frc consts -- 1.1095 1.7067 0.7021 IR Inten -- 0.4038 51.3134 1.5204 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 0.01 0.01 0.03 0.03 -0.03 0.04 2 6 -0.04 -0.04 0.04 -0.01 0.01 -0.03 0.03 0.03 0.04 3 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.04 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 -0.04 -0.01 -0.06 7 1 0.05 0.11 0.25 -0.04 -0.03 -0.07 0.50 -0.07 0.16 8 1 -0.21 -0.24 0.07 0.20 0.04 0.09 -0.25 0.10 -0.20 9 1 0.21 -0.24 -0.07 -0.20 0.04 -0.10 -0.24 -0.10 -0.20 10 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 11 1 0.05 -0.20 -0.21 0.00 0.06 0.05 -0.01 -0.15 -0.02 12 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 13 1 -0.05 -0.20 0.21 0.00 0.06 -0.05 -0.01 0.15 -0.02 14 1 -0.05 0.11 -0.25 0.04 -0.03 0.07 0.50 0.07 0.16 15 6 0.03 0.00 -0.01 0.04 0.02 -0.03 0.00 -0.03 -0.03 16 6 -0.03 0.00 0.01 -0.04 0.02 0.03 0.00 0.03 -0.03 17 6 0.00 0.05 0.00 0.00 0.33 0.00 -0.01 0.00 0.01 18 1 -0.01 0.10 -0.11 0.40 0.21 -0.07 0.12 -0.20 0.15 19 1 0.01 0.10 0.11 -0.40 0.21 0.07 0.12 0.20 0.15 20 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 21 1 0.00 0.12 0.00 0.00 0.48 0.00 0.00 0.00 0.00 22 8 -0.01 -0.03 0.01 0.02 -0.17 -0.03 -0.01 -0.02 0.01 23 8 0.01 -0.03 -0.01 -0.02 -0.17 0.03 -0.01 0.02 0.01 25 26 27 A A A Frequencies -- 961.9267 1005.3654 1010.8872 Red. masses -- 1.7947 5.3329 1.7146 Frc consts -- 0.9784 3.1759 1.0323 IR Inten -- 10.6108 19.2087 7.5938 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 0.01 0.02 -0.03 0.04 -0.05 0.09 -0.04 4 6 0.02 -0.04 0.07 -0.01 0.02 0.00 -0.02 -0.03 0.08 5 6 -0.02 -0.04 -0.07 -0.01 -0.02 0.00 0.02 -0.03 -0.08 6 6 -0.01 0.10 -0.01 0.02 0.03 0.04 0.05 0.09 0.04 7 1 -0.11 0.11 0.02 -0.24 0.00 -0.02 0.48 0.00 0.33 8 1 0.52 -0.13 0.33 0.09 -0.01 0.03 -0.16 0.03 -0.28 9 1 -0.52 -0.13 -0.33 0.09 0.01 0.03 0.16 0.03 0.28 10 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 11 1 -0.06 -0.07 0.13 0.04 0.12 0.00 -0.02 -0.05 0.06 12 1 0.02 -0.06 0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 13 1 0.06 -0.07 -0.13 0.04 -0.12 0.00 0.01 -0.05 -0.06 14 1 0.11 0.11 -0.02 -0.24 0.00 -0.02 -0.48 0.00 -0.33 15 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 16 6 0.01 -0.01 0.01 0.21 0.06 -0.18 0.02 0.02 0.01 17 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 18 1 -0.06 -0.04 0.00 0.15 -0.25 -0.08 0.08 -0.01 0.05 19 1 0.06 -0.04 0.00 0.15 0.25 -0.08 -0.08 -0.01 -0.05 20 1 0.00 -0.03 0.00 -0.26 0.00 0.26 0.00 0.00 0.00 21 1 0.00 -0.05 0.00 -0.27 0.00 0.26 0.00 0.02 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 -- 1019.5505 1046.9834 1067.8801 Red. masses -- 2.7414 2.0065 2.0182 Frc consts -- 1.6790 1.2959 1.3560 IR Inten -- 5.2833 5.5838 94.0250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 0.06 0.03 0.02 -0.06 -0.01 -0.03 0.00 2 6 -0.11 0.10 0.06 -0.03 0.02 0.06 -0.01 0.03 0.00 3 6 0.05 0.13 0.03 -0.07 -0.04 -0.05 0.03 0.00 0.04 4 6 0.03 -0.15 -0.06 0.17 0.02 0.01 0.01 -0.02 -0.02 5 6 0.03 0.15 -0.06 -0.17 0.02 -0.01 0.01 0.02 -0.02 6 6 0.05 -0.13 0.03 0.07 -0.04 0.05 0.03 0.00 0.04 7 1 0.14 0.16 -0.32 0.13 -0.07 0.06 -0.14 0.03 -0.08 8 1 0.03 0.06 0.21 -0.01 0.01 0.08 0.05 0.08 0.02 9 1 0.03 -0.06 0.21 0.01 0.01 -0.08 0.06 -0.08 0.02 10 1 0.05 -0.32 -0.23 -0.02 0.13 -0.44 0.03 -0.10 -0.07 11 1 0.04 -0.17 -0.07 -0.26 -0.05 0.37 0.00 0.12 0.05 12 1 0.05 0.32 -0.23 0.02 0.13 0.44 0.03 0.10 -0.07 13 1 0.04 0.17 -0.07 0.26 -0.05 -0.37 0.00 -0.12 0.05 14 1 0.14 -0.16 -0.32 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 15 6 0.01 0.03 0.00 -0.03 0.01 0.03 0.04 -0.11 -0.03 16 6 0.01 -0.03 0.00 0.03 0.01 -0.03 0.04 0.11 -0.03 17 6 -0.04 0.00 0.03 0.00 0.01 0.00 0.12 0.00 -0.13 18 1 0.00 0.13 -0.09 -0.05 0.00 0.03 -0.29 -0.50 0.16 19 1 0.00 -0.13 -0.09 0.05 0.00 -0.03 -0.29 0.50 0.16 20 1 -0.02 0.00 0.03 0.00 -0.05 0.00 0.09 0.00 -0.11 21 1 -0.04 0.00 0.04 0.00 -0.02 0.00 0.12 0.00 -0.11 22 8 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.07 0.00 0.06 23 8 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.07 0.00 0.06 31 32 33 A A A Frequencies -- 1092.6491 1107.5034 1152.1271 Red. masses -- 3.2120 1.6988 1.4847 Frc consts -- 2.2594 1.2276 1.1612 IR Inten -- 0.6376 0.6554 6.7053 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 0.01 -0.06 0.00 0.00 0.00 4 6 -0.03 0.00 -0.01 -0.02 0.11 0.05 0.00 0.00 0.00 5 6 0.03 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 -0.01 -0.06 0.00 0.00 0.00 7 1 -0.04 0.02 -0.01 0.11 0.03 -0.31 -0.02 0.00 0.02 8 1 -0.01 -0.01 -0.02 0.14 0.46 -0.10 0.01 0.02 -0.01 9 1 0.01 -0.01 0.02 0.14 -0.46 -0.10 0.01 -0.02 -0.01 10 1 0.01 -0.04 0.08 -0.01 0.15 0.11 0.01 -0.03 -0.02 11 1 0.04 0.01 -0.07 -0.03 0.25 0.12 -0.01 0.03 0.02 12 1 -0.01 -0.04 -0.08 -0.01 -0.15 0.11 0.01 0.03 -0.02 13 1 -0.04 0.01 0.07 -0.03 -0.25 0.12 -0.01 -0.03 0.02 14 1 0.04 0.02 0.01 0.11 -0.03 -0.31 -0.02 0.00 0.02 15 6 -0.13 0.00 0.21 -0.01 0.01 0.00 -0.02 -0.01 0.01 16 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 17 6 0.00 0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 18 1 -0.58 0.11 -0.04 0.03 0.03 0.00 -0.02 0.00 0.01 19 1 0.58 0.11 0.04 0.03 -0.03 0.00 -0.02 0.00 0.01 20 1 0.00 -0.20 0.00 -0.01 0.00 0.01 -0.61 0.00 0.28 21 1 0.00 -0.17 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 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 -- 1178.5412 1179.0356 1201.7901 Red. masses -- 1.1272 1.1699 1.0529 Frc consts -- 0.9225 0.9582 0.8960 IR Inten -- 41.2108 0.0018 0.0244 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 0.00 0.00 2 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 0.00 0.00 3 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 0.00 0.00 0.00 4 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 6 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 0.00 0.00 0.00 7 1 -0.18 -0.02 0.37 -0.29 -0.05 0.46 -0.01 0.00 0.02 8 1 0.17 0.38 -0.15 0.16 0.36 -0.14 0.00 0.01 0.00 9 1 0.17 -0.38 -0.15 -0.16 0.36 0.14 0.00 0.01 0.00 10 1 0.06 -0.29 -0.19 0.01 -0.06 -0.04 0.00 0.01 0.00 11 1 -0.02 0.03 0.05 0.01 -0.11 -0.05 0.00 -0.01 0.00 12 1 0.06 0.29 -0.19 -0.01 -0.06 0.04 0.00 0.01 0.00 13 1 -0.02 -0.03 0.05 -0.01 -0.11 0.05 0.00 -0.01 0.00 14 1 -0.18 0.02 0.37 0.29 -0.05 -0.46 0.01 0.00 -0.01 15 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 17 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.00 18 1 0.01 -0.02 0.04 0.00 0.00 0.01 0.02 0.03 -0.02 19 1 0.01 0.02 0.04 0.00 0.00 -0.01 -0.01 0.03 0.02 20 1 0.05 0.00 -0.01 0.00 -0.02 0.00 0.00 0.71 0.00 21 1 -0.04 0.00 0.05 0.00 0.02 0.00 0.00 -0.70 0.00 22 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.02 23 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.02 -0.01 0.02 37 38 39 A A A Frequencies -- 1201.9737 1228.2961 1289.4798 Red. masses -- 1.7793 1.2338 1.0925 Frc consts -- 1.5146 1.0967 1.0703 IR Inten -- 201.3431 36.9018 3.1104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.02 0.01 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 4 6 -0.02 0.00 0.01 0.04 0.00 0.00 -0.05 -0.01 -0.03 5 6 -0.02 0.00 0.01 0.04 0.00 0.00 0.05 -0.01 0.02 6 6 0.02 -0.01 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 7 1 -0.10 0.01 0.16 0.10 -0.02 -0.01 -0.01 0.00 0.05 8 1 0.10 0.23 -0.09 -0.05 -0.13 0.04 0.02 0.02 0.00 9 1 0.10 -0.23 -0.09 -0.05 0.13 0.04 -0.02 0.02 0.00 10 1 -0.03 0.05 0.05 0.06 -0.21 -0.20 0.07 -0.40 -0.13 11 1 0.08 -0.31 -0.24 -0.10 0.39 0.32 -0.04 0.51 0.21 12 1 -0.03 -0.05 0.05 0.06 0.21 -0.20 -0.07 -0.40 0.14 13 1 0.08 0.31 -0.24 -0.10 -0.39 0.32 0.04 0.51 -0.21 14 1 -0.10 -0.01 0.16 0.10 0.02 -0.01 0.01 -0.01 -0.05 15 6 0.06 0.05 -0.05 0.01 0.02 -0.03 0.00 0.00 -0.01 16 6 0.06 -0.05 -0.05 0.01 -0.02 -0.03 0.00 0.00 0.01 17 6 0.09 0.00 -0.06 0.03 0.00 -0.03 0.00 0.00 0.00 18 1 0.28 0.29 -0.17 0.24 0.18 -0.09 -0.02 -0.03 0.01 19 1 0.28 -0.29 -0.17 0.24 -0.18 -0.09 0.02 -0.03 -0.01 20 1 -0.03 0.00 -0.02 0.02 0.00 -0.02 0.00 0.02 0.00 21 1 0.08 0.00 -0.09 0.03 0.00 -0.03 0.00 -0.01 0.00 22 8 -0.09 0.02 0.08 -0.04 0.01 0.04 0.00 0.00 0.00 23 8 -0.09 -0.02 0.08 -0.04 -0.01 0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1302.8967 1310.9623 1360.9060 Red. masses -- 1.2653 1.9382 1.3195 Frc consts -- 1.2655 1.9626 1.4399 IR Inten -- 0.0063 5.1668 0.8514 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 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.03 0.02 3 6 0.00 0.00 0.00 0.04 -0.02 -0.10 -0.02 -0.01 0.03 4 6 0.00 0.00 0.00 -0.01 0.12 0.08 -0.02 0.08 0.07 5 6 0.00 0.00 0.00 -0.01 -0.12 0.08 0.02 0.08 -0.07 6 6 0.00 0.00 0.00 0.04 0.02 -0.10 0.02 -0.01 -0.03 7 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.16 -0.01 -0.27 8 1 -0.01 -0.01 0.00 -0.09 -0.14 0.09 0.10 0.23 -0.08 9 1 0.01 -0.01 0.00 -0.09 0.14 0.09 -0.10 0.23 0.08 10 1 -0.01 0.02 0.00 0.09 -0.42 -0.34 0.06 -0.37 -0.28 11 1 0.01 -0.03 -0.02 0.07 -0.22 -0.17 0.08 -0.24 -0.18 12 1 0.01 0.02 0.00 0.09 0.42 -0.34 -0.06 -0.37 0.28 13 1 -0.01 -0.03 0.02 0.08 0.22 -0.17 -0.08 -0.24 0.18 14 1 0.00 0.00 0.00 -0.02 0.02 -0.03 -0.16 -0.01 0.27 15 6 0.06 0.06 -0.05 0.02 0.02 0.01 0.00 0.00 0.00 16 6 -0.06 0.06 0.05 0.02 -0.02 0.01 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 -0.47 0.23 -0.15 -0.08 0.04 0.00 0.00 0.01 19 1 0.38 -0.47 -0.23 -0.15 0.08 0.04 0.00 0.00 0.00 20 1 0.00 0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 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 -- 1394.7310 1447.7600 1456.6713 Red. masses -- 1.5802 2.5164 1.3340 Frc consts -- 1.8111 3.1076 1.6677 IR Inten -- 2.6609 75.9126 3.7977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.04 0.06 0.03 0.00 0.00 0.00 2 6 -0.01 -0.06 0.00 -0.04 -0.06 0.03 0.00 0.00 0.00 3 6 -0.04 0.04 0.09 0.03 0.05 -0.09 0.00 0.00 0.00 4 6 0.03 -0.04 -0.09 0.00 -0.07 0.00 0.00 0.01 0.00 5 6 -0.03 -0.04 0.09 0.00 0.07 0.00 0.00 0.01 0.00 6 6 0.04 0.04 -0.09 0.03 -0.05 -0.09 0.00 0.00 0.00 7 1 0.21 0.05 -0.30 -0.07 0.03 0.31 -0.01 0.00 0.00 8 1 0.20 0.39 -0.16 0.03 0.05 0.01 0.00 -0.01 0.01 9 1 -0.21 0.39 0.16 0.03 -0.05 0.01 0.00 -0.01 -0.01 10 1 0.00 0.22 0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 11 1 -0.07 0.14 0.10 -0.02 0.24 0.17 -0.02 -0.02 0.01 12 1 0.00 0.22 -0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 13 1 0.07 0.14 -0.10 -0.02 -0.24 0.17 0.02 -0.02 -0.01 14 1 -0.21 0.05 0.30 -0.07 -0.03 0.31 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.06 0.20 -0.01 -0.04 -0.03 0.03 16 6 0.00 0.00 0.00 0.06 -0.20 -0.01 0.04 -0.03 -0.03 17 6 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 18 1 -0.01 0.00 -0.01 -0.37 -0.15 0.16 0.10 0.14 -0.05 19 1 0.01 0.00 0.01 -0.37 0.15 0.16 -0.10 0.14 0.05 20 1 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 0.70 0.00 21 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.64 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 -- 1475.1580 1503.9042 1524.8263 Red. masses -- 1.9646 1.0957 1.1683 Frc consts -- 2.5189 1.4602 1.6004 IR Inten -- 21.4444 1.2708 5.8948 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 -0.02 0.01 0.01 0.01 -0.02 -0.01 2 6 0.02 -0.12 -0.03 0.02 0.01 -0.01 0.01 0.02 -0.01 3 6 -0.09 0.00 0.11 -0.01 -0.01 0.00 -0.01 -0.01 0.01 4 6 0.01 0.02 -0.01 0.01 0.04 -0.03 0.01 0.04 -0.05 5 6 0.01 -0.02 -0.01 -0.01 0.04 0.03 0.01 -0.04 -0.05 6 6 -0.09 0.00 0.11 0.01 -0.01 0.00 -0.01 0.01 0.01 7 1 0.31 0.00 -0.40 0.01 -0.01 -0.02 0.01 -0.01 -0.04 8 1 0.20 0.24 -0.18 -0.01 -0.06 0.01 -0.01 -0.01 0.01 9 1 0.20 -0.24 -0.18 0.01 -0.06 -0.01 -0.01 0.01 0.01 10 1 0.00 -0.07 -0.18 0.23 -0.26 0.37 0.23 -0.25 0.36 11 1 0.07 -0.02 -0.10 -0.36 -0.25 0.21 -0.36 -0.25 0.20 12 1 0.00 0.07 -0.18 -0.23 -0.26 -0.37 0.23 0.25 0.36 13 1 0.07 0.02 -0.10 0.36 -0.25 -0.21 -0.36 0.25 0.20 14 1 0.31 0.00 -0.40 -0.01 -0.01 0.02 0.01 0.01 -0.04 15 6 0.02 0.09 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 16 6 0.02 -0.09 0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 17 6 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 18 1 -0.13 -0.05 0.07 -0.01 -0.01 0.00 -0.05 -0.02 0.03 19 1 -0.13 0.05 0.07 0.01 -0.01 0.00 -0.05 0.02 0.03 20 1 -0.02 0.00 0.00 0.00 -0.03 0.00 0.08 0.00 -0.02 21 1 0.01 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 -0.08 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1554.5428 1568.2352 1595.2871 Red. masses -- 4.1180 1.0961 3.7621 Frc consts -- 5.8633 1.5883 5.6411 IR Inten -- 9.2041 6.3309 1.9258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.28 0.07 0.00 0.00 0.00 -0.16 0.12 0.16 2 6 -0.09 -0.28 0.07 0.00 0.00 0.00 0.16 0.12 -0.16 3 6 0.07 0.10 -0.07 0.00 0.00 0.00 -0.15 -0.09 0.17 4 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.02 0.00 -0.03 5 6 0.00 0.03 -0.02 0.00 0.01 0.00 -0.02 0.00 0.03 6 6 0.07 -0.10 -0.07 0.00 0.00 0.00 0.15 -0.09 -0.17 7 1 0.07 0.11 -0.01 0.00 0.00 0.00 0.14 -0.11 -0.25 8 1 0.19 0.26 -0.12 0.00 0.01 0.00 -0.09 -0.45 0.04 9 1 0.19 -0.26 -0.12 0.00 -0.01 0.00 0.09 -0.45 -0.04 10 1 0.09 0.00 0.30 -0.03 0.04 -0.03 -0.04 0.01 -0.21 11 1 -0.20 -0.02 0.18 0.04 0.03 -0.03 0.10 0.06 -0.08 12 1 0.09 0.00 0.30 -0.03 -0.04 -0.03 0.04 0.01 0.21 13 1 -0.20 0.02 0.18 0.04 -0.03 -0.03 -0.10 0.06 0.08 14 1 0.07 -0.11 -0.01 0.00 0.00 0.00 -0.14 -0.11 0.25 15 6 -0.01 -0.17 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 -0.01 0.17 0.01 0.01 0.00 0.00 0.01 0.00 0.00 17 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 18 1 0.13 0.07 -0.18 0.00 0.00 -0.01 0.02 0.00 0.01 19 1 0.13 -0.07 -0.18 0.00 0.00 -0.01 -0.02 0.00 -0.01 20 1 -0.01 0.00 0.01 0.70 0.00 -0.12 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.09 0.00 -0.68 0.00 0.00 0.00 22 8 0.01 0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3005.3257 3017.0490 3034.9993 Red. masses -- 1.0556 1.0723 1.0685 Frc consts -- 5.6171 5.7510 5.7988 IR Inten -- 111.3723 20.9262 71.2523 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 0.03 -0.02 0.04 -0.02 0.03 -0.04 5 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 -0.02 -0.03 -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 -0.01 0.00 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.01 -0.01 0.15 0.05 -0.03 -0.21 -0.08 0.05 11 1 -0.01 0.00 -0.01 -0.46 0.22 -0.47 0.44 -0.21 0.45 12 1 0.03 -0.01 -0.01 -0.15 0.05 0.03 -0.21 0.08 0.05 13 1 -0.01 0.00 -0.01 0.46 0.22 0.47 0.44 0.21 0.45 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.19 0.00 0.82 0.00 0.00 0.00 0.01 0.00 0.05 21 1 -0.52 0.00 -0.11 0.00 0.00 0.00 0.02 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 55 56 57 A A A Frequencies -- 3047.4157 3067.1674 3085.0556 Red. masses -- 1.1146 1.0917 1.0949 Frc consts -- 6.0987 6.0510 6.1397 IR Inten -- 78.4352 6.6654 35.0992 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 -0.01 0.00 5 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.01 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 -0.02 0.00 0.00 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.02 -0.01 0.62 0.24 -0.18 0.60 0.24 -0.18 11 1 -0.01 0.00 -0.01 0.08 -0.05 0.10 0.14 -0.08 0.16 12 1 0.04 -0.02 -0.01 -0.62 0.24 0.18 0.60 -0.24 -0.18 13 1 -0.01 0.00 -0.01 -0.08 -0.05 -0.10 0.14 0.08 0.16 14 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 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 0.10 0.00 0.51 0.00 0.00 0.00 -0.01 0.00 -0.06 21 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.03 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 58 59 60 A A A Frequencies -- 3152.0590 3157.4420 3170.3729 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3658 4.7001 44.0648 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 0.05 0.51 0.05 0.07 0.63 0.06 0.05 0.47 0.04 8 1 0.24 -0.24 -0.34 0.15 -0.15 -0.21 -0.26 0.25 0.37 9 1 -0.24 -0.24 0.34 0.15 0.15 -0.21 0.26 0.25 -0.37 10 1 0.02 0.01 -0.01 0.03 0.01 -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 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 14 1 -0.05 0.51 -0.05 0.07 -0.63 0.06 -0.05 0.47 -0.04 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 -- 3184.5168 3285.0754 3302.0323 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5584 6.9291 7.0754 IR Inten -- 28.1401 0.0122 1.4077 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 0.03 0.29 0.02 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 -0.32 -0.32 0.45 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 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 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 ------------------- - 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 -- 944.098621778.532871899.12838 X 0.99987 0.00000 -0.01615 Y 0.00000 1.00000 -0.00004 Z 0.01615 0.00004 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) 0.09174 0.04870 0.04561 Rotational constants (GHZ): 1.91160 1.01474 0.95030 1 imaginary frequencies ignored. Zero-point vibrational energy 507721.4 (Joules/Mol) 121.34833 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.13 177.40 195.19 251.15 291.82 (Kelvin) 352.64 402.20 533.21 730.94 776.23 853.89 856.28 1018.32 1072.39 1121.25 1168.17 1197.57 1204.59 1225.50 1258.57 1326.37 1361.75 1381.20 1384.00 1446.49 1454.44 1466.90 1506.37 1536.44 1572.08 1593.45 1657.65 1695.66 1696.37 1729.11 1729.37 1767.24 1855.27 1874.58 1886.18 1958.04 2006.70 2083.00 2095.82 2122.42 2163.78 2193.88 2236.64 2256.34 2295.26 4323.99 4340.86 4366.68 4384.55 4412.96 4438.70 4535.10 4542.85 4561.45 4581.80 4726.48 4750.88 Zero-point correction= 0.193381 (Hartree/Particle) Thermal correction to Energy= 0.202701 Thermal correction to Enthalpy= 0.203645 Thermal correction to Gibbs Free Energy= 0.158972 Sum of electronic and zero-point Energies= -500.313184 Sum of electronic and thermal Energies= -500.303864 Sum of electronic and thermal Enthalpies= -500.302920 Sum of electronic and thermal Free Energies= -500.347593 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.197 36.700 94.022 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.739 23.509 Vibration 1 0.604 1.949 3.465 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.864 Vibration 4 0.627 1.874 2.386 Vibration 5 0.639 1.836 2.107 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.536 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.755333D-73 -73.121861 -168.369308 Total V=0 0.671391D+16 15.826975 36.442958 Vib (Bot) 0.160286D-86 -86.795104 -199.853113 Vib (Bot) 1 0.206327D+01 0.314556 0.724291 Vib (Bot) 2 0.165614D+01 0.219096 0.504487 Vib (Bot) 3 0.150054D+01 0.176247 0.405824 Vib (Bot) 4 0.115276D+01 0.061741 0.142163 Vib (Bot) 5 0.982014D+00 -0.007882 -0.018150 Vib (Bot) 6 0.798127D+00 -0.097928 -0.225488 Vib (Bot) 7 0.687941D+00 -0.162449 -0.374053 Vib (Bot) 8 0.491056D+00 -0.308869 -0.711197 Vib (Bot) 9 0.321198D+00 -0.493227 -1.135698 Vib (Bot) 10 0.293803D+00 -0.531944 -1.224847 Vib (Bot) 11 0.253282D+00 -0.596396 -1.373253 Vib (Bot) 12 0.252147D+00 -0.598347 -1.377744 Vib (V=0) 0.142473D+03 2.153733 4.959153 Vib (V=0) 1 0.262299D+01 0.418796 0.964314 Vib (V=0) 2 0.222997D+01 0.348299 0.801987 Vib (V=0) 3 0.208165D+01 0.318408 0.733161 Vib (V=0) 4 0.175653D+01 0.244655 0.563340 Vib (V=0) 5 0.160198D+01 0.204656 0.471238 Vib (V=0) 6 0.144181D+01 0.158908 0.365899 Vib (V=0) 7 0.135045D+01 0.130478 0.300437 Vib (V=0) 8 0.120081D+01 0.079475 0.182997 Vib (V=0) 9 0.109428D+01 0.039128 0.090096 Vib (V=0) 10 0.107993D+01 0.033396 0.076897 Vib (V=0) 11 0.106049D+01 0.025508 0.058733 Vib (V=0) 12 0.105998D+01 0.025298 0.058250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639239D+06 5.805663 13.368034 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005267 0.000000650 -0.000002538 2 6 0.000004514 0.000002067 0.000005578 3 6 -0.000003751 -0.000004272 -0.000001322 4 6 0.000000540 0.000001054 -0.000002371 5 6 -0.000000486 0.000000373 0.000004051 6 6 0.000005462 -0.000001034 0.000001570 7 1 0.000001831 -0.000000383 -0.000001803 8 1 0.000000777 -0.000000020 -0.000000618 9 1 0.000000481 0.000000343 -0.000000078 10 1 0.000000268 0.000000998 0.000003716 11 1 -0.000001868 0.000000547 -0.000000389 12 1 -0.000000944 -0.000001150 -0.000002265 13 1 0.000001643 -0.000000263 0.000001578 14 1 -0.000001647 -0.000000177 -0.000001348 15 6 0.000003511 0.000001075 -0.000003274 16 6 -0.000010434 -0.000002683 -0.000000025 17 6 0.000004658 0.000001650 0.000001220 18 1 -0.000001645 -0.000000759 0.000001207 19 1 -0.000000433 -0.000001078 -0.000000751 20 1 0.000000591 0.000000644 -0.000001248 21 1 -0.000000318 0.000000717 -0.000000636 22 8 0.000000385 0.000005701 0.000002320 23 8 0.000002131 -0.000004000 -0.000002576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010434 RMS 0.000002602 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005189 RMS 0.000001070 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 --- -0.03205 0.00086 0.00113 0.00179 0.00432 Eigenvalues --- 0.00516 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01683 0.01854 0.02075 0.02139 0.02219 Eigenvalues --- 0.02552 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04558 0.04610 0.04894 Eigenvalues --- 0.05118 0.05191 0.05674 0.05846 0.06330 Eigenvalues --- 0.06772 0.07099 0.08787 0.09227 0.11151 Eigenvalues --- 0.11733 0.12331 0.12572 0.15395 0.16267 Eigenvalues --- 0.18244 0.18669 0.23211 0.24159 0.26765 Eigenvalues --- 0.27519 0.29607 0.29933 0.30742 0.32054 Eigenvalues --- 0.32434 0.32848 0.34467 0.35258 0.35280 Eigenvalues --- 0.35450 0.35519 0.36476 0.38066 0.38243 Eigenvalues --- 0.41087 0.41557 0.43793 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D86 1 -0.56524 -0.56515 0.16927 -0.16926 -0.14473 D83 D73 D75 R19 D5 1 0.14470 0.11799 -0.11796 0.11512 0.11065 Angle between quadratic step and forces= 75.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011443 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R2 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R3 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R4 2.62093 -0.00001 0.00000 -0.00001 -0.00001 2.62092 R5 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R6 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R7 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R8 4.36876 0.00000 0.00000 -0.00023 -0.00023 4.36853 R9 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R10 2.06894 0.00000 0.00000 0.00000 0.00000 2.06895 R11 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R12 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R13 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R14 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R15 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R16 4.36827 0.00000 0.00000 0.00025 0.00025 4.36851 R17 4.43001 0.00000 0.00000 0.00066 0.00066 4.43067 R18 4.43058 0.00000 0.00000 0.00009 0.00009 4.43067 R19 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R20 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R21 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R22 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R23 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R24 2.07685 0.00000 0.00000 0.00000 0.00000 2.07684 R25 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 R26 2.69256 0.00000 0.00000 0.00000 0.00000 2.69256 R27 2.69253 0.00001 0.00000 0.00002 0.00002 2.69256 A1 2.06723 0.00000 0.00000 0.00001 0.00001 2.06723 A2 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A3 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09919 A4 2.06725 0.00000 0.00000 -0.00001 -0.00001 2.06723 A5 2.09121 0.00000 0.00000 -0.00001 -0.00001 2.09121 A6 2.09918 0.00000 0.00000 0.00000 0.00000 2.09919 A7 2.09810 0.00000 0.00000 -0.00004 -0.00004 2.09806 A8 2.08015 0.00000 0.00000 0.00001 0.00001 2.08015 A9 1.72882 0.00000 0.00000 0.00001 0.00001 1.72883 A10 2.01691 0.00000 0.00000 0.00001 0.00001 2.01693 A11 1.63561 0.00000 0.00000 0.00014 0.00014 1.63575 A12 1.73987 0.00000 0.00000 -0.00010 -0.00010 1.73978 A13 1.96739 0.00000 0.00000 0.00001 0.00001 1.96740 A14 1.91045 0.00000 0.00000 0.00005 0.00005 1.91049 A15 1.87880 0.00000 0.00000 -0.00005 -0.00005 1.87875 A16 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A17 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A18 1.84454 0.00000 0.00000 0.00000 0.00000 1.84455 A19 1.96742 0.00000 0.00000 -0.00002 -0.00002 1.96740 A20 1.94951 0.00000 0.00000 0.00002 0.00002 1.94953 A21 1.90772 0.00000 0.00000 0.00001 0.00001 1.90772 A22 1.91053 0.00000 0.00000 -0.00004 -0.00004 1.91049 A23 1.87870 0.00000 0.00000 0.00005 0.00005 1.87875 A24 1.84456 0.00000 0.00000 -0.00001 -0.00001 1.84455 A25 2.09801 0.00000 0.00000 0.00005 0.00005 2.09806 A26 2.08017 0.00000 0.00000 -0.00002 -0.00002 2.08015 A27 1.72889 0.00000 0.00000 -0.00006 -0.00006 1.72884 A28 2.01691 0.00000 0.00000 0.00002 0.00002 2.01692 A29 1.63584 0.00000 0.00000 -0.00009 -0.00009 1.63576 A30 1.73973 0.00000 0.00000 0.00004 0.00004 1.73977 A31 2.15507 0.00000 0.00000 -0.00014 -0.00014 2.15493 A32 2.15477 0.00000 0.00000 0.00015 0.00015 2.15493 A33 1.86445 0.00000 0.00000 0.00002 0.00002 1.86447 A34 1.54413 0.00000 0.00000 -0.00001 -0.00001 1.54412 A35 1.86394 0.00000 0.00000 -0.00001 -0.00001 1.86392 A36 2.21612 0.00000 0.00000 -0.00002 -0.00002 2.21611 A37 1.90212 0.00000 0.00000 0.00002 0.00002 1.90214 A38 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A39 1.86450 0.00000 0.00000 -0.00003 -0.00003 1.86448 A40 1.54418 0.00000 0.00000 -0.00006 -0.00006 1.54412 A41 1.86388 0.00000 0.00000 0.00005 0.00005 1.86392 A42 2.21608 0.00000 0.00000 0.00003 0.00003 2.21611 A43 1.90214 0.00000 0.00000 -0.00001 -0.00001 1.90213 A44 1.99796 0.00000 0.00000 0.00000 0.00000 1.99797 A45 1.91965 0.00000 0.00000 0.00000 0.00000 1.91966 A46 1.91813 0.00000 0.00000 -0.00001 -0.00001 1.91812 A47 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A48 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A49 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A50 1.87363 0.00000 0.00000 0.00000 0.00000 1.87364 A51 1.05849 0.00000 0.00000 -0.00009 -0.00009 1.05840 A52 1.82258 0.00000 0.00000 0.00007 0.00007 1.82265 A53 1.82277 0.00000 0.00000 -0.00012 -0.00012 1.82265 A54 1.86597 0.00000 0.00000 -0.00001 -0.00001 1.86597 A55 1.86596 0.00000 0.00000 0.00000 0.00000 1.86597 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 2.90146 0.00000 0.00000 -0.00008 -0.00008 2.90138 D3 -2.90139 0.00000 0.00000 0.00001 0.00001 -2.90138 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 0.60284 0.00000 0.00000 -0.00006 -0.00006 0.60278 D6 -2.99657 0.00000 0.00000 0.00006 0.00006 -2.99651 D7 -1.13775 0.00000 0.00000 0.00007 0.00007 -1.13769 D8 -2.78007 0.00000 0.00000 -0.00009 -0.00009 -2.78016 D9 -0.09629 0.00000 0.00000 0.00003 0.00003 -0.09627 D10 1.76253 0.00000 0.00000 0.00003 0.00003 1.76256 D11 -0.60271 0.00000 0.00000 -0.00007 -0.00007 -0.60277 D12 2.99652 0.00000 0.00000 -0.00001 -0.00001 2.99651 D13 1.13758 0.00000 0.00000 0.00010 0.00010 1.13768 D14 2.78017 0.00000 0.00000 -0.00001 -0.00001 2.78016 D15 0.09621 0.00000 0.00000 0.00005 0.00005 0.09626 D16 -1.76272 0.00000 0.00000 0.00016 0.00016 -1.76257 D17 0.57071 0.00000 0.00000 0.00026 0.00026 0.57096 D18 2.75182 0.00000 0.00000 0.00029 0.00029 2.75211 D19 -1.53451 0.00000 0.00000 0.00030 0.00030 -1.53421 D20 -3.01271 0.00000 0.00000 0.00020 0.00020 -3.01251 D21 -0.83160 0.00000 0.00000 0.00024 0.00024 -0.83137 D22 1.16526 0.00000 0.00000 0.00024 0.00024 1.16549 D23 -1.22219 0.00000 0.00000 0.00016 0.00016 -1.22203 D24 0.95892 0.00000 0.00000 0.00020 0.00020 0.95912 D25 2.95578 0.00000 0.00000 0.00020 0.00020 2.95598 D26 -0.98589 0.00000 0.00000 -0.00005 -0.00005 -0.98594 D27 1.25431 0.00000 0.00000 -0.00007 -0.00007 1.25424 D28 -3.01927 0.00000 0.00000 -0.00008 -0.00008 -3.01934 D29 1.13289 0.00000 0.00000 -0.00006 -0.00006 1.13283 D30 -2.91009 0.00000 0.00000 -0.00008 -0.00008 -2.91017 D31 -0.90048 0.00000 0.00000 -0.00008 -0.00008 -0.90057 D32 -3.11306 0.00000 0.00000 -0.00003 -0.00003 -3.11309 D33 -0.87286 0.00000 0.00000 -0.00005 -0.00005 -0.87291 D34 1.13675 0.00000 0.00000 -0.00006 -0.00006 1.13669 D35 0.00033 0.00000 0.00000 -0.00032 -0.00032 0.00000 D36 2.16008 0.00000 0.00000 -0.00038 -0.00038 2.15971 D37 -2.08812 0.00000 0.00000 -0.00037 -0.00037 -2.08850 D38 -2.15931 0.00000 0.00000 -0.00039 -0.00039 -2.15970 D39 0.00045 0.00000 0.00000 -0.00044 -0.00044 0.00001 D40 2.03542 0.00000 0.00000 -0.00044 -0.00044 2.03498 D41 2.08890 0.00000 0.00000 -0.00039 -0.00039 2.08851 D42 -2.03453 0.00000 0.00000 -0.00044 -0.00044 -2.03497 D43 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00001 D44 -1.77508 0.00000 0.00000 0.00034 0.00034 -1.77475 D45 0.41634 0.00000 0.00000 0.00038 0.00038 0.41672 D46 2.48929 0.00000 0.00000 0.00037 0.00037 2.48966 D47 -0.57122 0.00000 0.00000 0.00025 0.00025 -0.57097 D48 3.01237 0.00000 0.00000 0.00015 0.00015 3.01251 D49 1.22188 0.00000 0.00000 0.00014 0.00014 1.22203 D50 -2.75239 0.00000 0.00000 0.00027 0.00027 -2.75212 D51 0.83120 0.00000 0.00000 0.00016 0.00016 0.83136 D52 -0.95928 0.00000 0.00000 0.00016 0.00016 -0.95912 D53 1.53393 0.00000 0.00000 0.00028 0.00028 1.53421 D54 -1.16567 0.00000 0.00000 0.00017 0.00017 -1.16550 D55 -2.95615 0.00000 0.00000 0.00017 0.00017 -2.95598 D56 -0.41692 0.00000 0.00000 0.00019 0.00019 -0.41673 D57 1.77459 0.00000 0.00000 0.00015 0.00015 1.77474 D58 -2.48985 0.00000 0.00000 0.00018 0.00018 -2.48967 D59 0.98597 0.00000 0.00000 -0.00003 -0.00003 0.98594 D60 -1.25420 0.00000 0.00000 -0.00003 -0.00003 -1.25424 D61 3.01937 0.00000 0.00000 -0.00002 -0.00002 3.01935 D62 -1.13278 0.00000 0.00000 -0.00005 -0.00005 -1.13283 D63 2.91023 0.00000 0.00000 -0.00005 -0.00005 2.91017 D64 0.90062 0.00000 0.00000 -0.00005 -0.00005 0.90057 D65 3.11314 0.00000 0.00000 -0.00005 -0.00005 3.11309 D66 0.87297 0.00000 0.00000 -0.00006 -0.00006 0.87291 D67 -1.13664 0.00000 0.00000 -0.00005 -0.00005 -1.13669 D68 -0.45058 0.00000 0.00000 -0.00021 -0.00021 -0.45079 D69 1.27147 0.00000 0.00000 -0.00040 -0.00040 1.27107 D70 0.45083 0.00000 0.00000 -0.00003 -0.00003 0.45080 D71 -1.27091 0.00000 0.00000 -0.00016 -0.00016 -1.27106 D72 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D73 1.76487 0.00000 0.00000 -0.00006 -0.00006 1.76481 D74 -2.00784 0.00000 0.00000 -0.00002 -0.00002 -2.00786 D75 -1.76483 0.00000 0.00000 0.00002 0.00002 -1.76480 D76 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D77 2.51054 0.00000 0.00000 -0.00002 -0.00002 2.51053 D78 2.00783 0.00000 0.00000 0.00003 0.00003 2.00785 D79 -2.51047 0.00000 0.00000 -0.00006 -0.00006 -2.51052 D80 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D81 1.90944 0.00000 0.00000 0.00008 0.00008 1.90952 D82 -0.09874 0.00000 0.00000 0.00005 0.00005 -0.09869 D83 -2.69595 0.00000 0.00000 0.00006 0.00006 -2.69589 D84 -1.90950 0.00000 0.00000 -0.00002 -0.00002 -1.90952 D85 0.09872 0.00000 0.00000 -0.00003 -0.00003 0.09869 D86 2.69587 0.00000 0.00000 0.00002 0.00002 2.69588 D87 2.59318 0.00000 0.00000 0.00005 0.00005 2.59323 D88 -2.59319 0.00000 0.00000 -0.00005 -0.00005 -2.59323 D89 0.48070 0.00000 0.00000 0.00005 0.00005 0.48076 D90 1.57752 0.00000 0.00000 -0.00005 -0.00005 1.57747 D91 -1.57752 0.00000 0.00000 0.00005 0.00005 -1.57747 D92 -0.48070 0.00000 0.00000 -0.00005 -0.00005 -0.48075 D93 -1.92759 0.00000 0.00000 -0.00006 -0.00006 -1.92766 D94 2.24146 0.00000 0.00000 -0.00006 -0.00006 2.24140 D95 0.15801 0.00000 0.00000 -0.00007 -0.00007 0.15795 D96 1.92760 0.00000 0.00000 0.00005 0.00005 1.92765 D97 -2.24145 0.00000 0.00000 0.00005 0.00005 -2.24140 D98 -0.15801 0.00000 0.00000 0.00006 0.00006 -0.15795 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-3.624174D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4069 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3869 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3869 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0884 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3118 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0948 -DE/DX = 0.0 ! ! R11 R(4,11) 1.098 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5149 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0948 -DE/DX = 0.0 ! ! R14 R(5,13) 1.098 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0884 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3116 -DE/DX = 0.0 ! ! R17 R(10,20) 2.3443 -DE/DX = 0.0 ! ! R18 R(12,20) 2.3446 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3897 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0768 -DE/DX = 0.0 ! ! R21 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0768 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.099 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0982 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4248 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4248 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4434 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.8175 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.2753 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4444 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8176 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2744 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2124 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.1836 -DE/DX = 0.0 ! ! A9 A(2,3,15) 99.0539 -DE/DX = 0.0 ! ! A10 A(4,3,7) 115.5607 -DE/DX = 0.0 ! ! A11 A(4,3,15) 93.7135 -DE/DX = 0.0 ! ! A12 A(7,3,15) 99.6874 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7234 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4605 -DE/DX = 0.0 ! ! A15 A(3,4,11) 107.6473 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.7 -DE/DX = 0.0 ! ! A17 A(5,4,11) 109.3049 -DE/DX = 0.0 ! ! A18 A(10,4,11) 105.6845 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7249 -DE/DX = 0.0 ! ! A20 A(4,5,12) 111.6987 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.3041 -DE/DX = 0.0 ! ! A22 A(6,5,12) 109.4655 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6417 -DE/DX = 0.0 ! ! A24 A(12,5,13) 105.6854 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2072 -DE/DX = 0.0 ! ! A26 A(1,6,14) 119.185 -DE/DX = 0.0 ! ! A27 A(1,6,16) 99.0582 -DE/DX = 0.0 ! ! A28 A(5,6,14) 115.5602 -DE/DX = 0.0 ! ! A29 A(5,6,16) 93.7269 -DE/DX = 0.0 ! ! A30 A(14,6,16) 99.6794 -DE/DX = 0.0 ! ! A31 A(4,10,20) 123.4764 -DE/DX = 0.0 ! ! A32 A(5,12,20) 123.4593 -DE/DX = 0.0 ! ! A33 A(3,15,16) 106.8251 -DE/DX = 0.0 ! ! A34 A(3,15,18) 88.472 -DE/DX = 0.0 ! ! A35 A(3,15,22) 106.7957 -DE/DX = 0.0 ! ! A36 A(16,15,18) 126.9746 -DE/DX = 0.0 ! ! A37 A(16,15,22) 108.9834 -DE/DX = 0.0 ! ! A38 A(18,15,22) 114.4754 -DE/DX = 0.0 ! ! A39 A(6,16,15) 106.8282 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.4749 -DE/DX = 0.0 ! ! A41 A(6,16,23) 106.7922 -DE/DX = 0.0 ! ! A42 A(15,16,19) 126.9718 -DE/DX = 0.0 ! ! A43 A(15,16,23) 108.9847 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.4749 -DE/DX = 0.0 ! ! A45 A(20,17,21) 109.9881 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.9006 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.9004 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.8302 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.8305 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.3512 -DE/DX = 0.0 ! ! A51 A(10,20,12) 60.6468 -DE/DX = 0.0 ! ! A52 A(10,20,17) 104.4263 -DE/DX = 0.0 ! ! A53 A(12,20,17) 104.4372 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.9122 -DE/DX = 0.0 ! ! A55 A(16,23,17) 106.9118 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0013 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.2413 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -166.2377 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0024 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.5401 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -171.6911 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -65.1884 -DE/DX = 0.0 ! ! D8 D(9,1,6,5) -159.286 -DE/DX = 0.0 ! ! D9 D(9,1,6,14) -5.5172 -DE/DX = 0.0 ! ! D10 D(9,1,6,16) 100.9855 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.5327 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 171.6878 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 65.1787 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 159.2921 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 5.5126 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -100.9965 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.699 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 157.6675 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) -87.921 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -172.6157 -DE/DX = 0.0 ! ! D21 D(7,3,4,10) -47.6472 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) 66.7642 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -70.0262 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 54.9422 -DE/DX = 0.0 ! ! D25 D(15,3,4,11) 169.3537 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -56.4874 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) 71.8665 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) -172.9913 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 64.91 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) -166.7362 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) -51.594 -DE/DX = 0.0 ! ! D32 D(7,3,15,16) -178.365 -DE/DX = 0.0 ! ! D33 D(7,3,15,18) -50.0111 -DE/DX = 0.0 ! ! D34 D(7,3,15,22) 65.1311 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0188 -DE/DX = 0.0 ! ! D36 D(3,4,5,12) 123.7637 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.6407 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.7193 -DE/DX = 0.0 ! ! D39 D(10,4,5,12) 0.0256 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.6212 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 119.685 -DE/DX = 0.0 ! ! D42 D(11,4,5,12) -116.5701 -DE/DX = 0.0 ! ! D43 D(11,4,5,13) 0.0255 -DE/DX = 0.0 ! ! D44 D(3,4,10,20) -101.7047 -DE/DX = 0.0 ! ! D45 D(5,4,10,20) 23.8548 -DE/DX = 0.0 ! ! D46 D(11,4,10,20) 142.626 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.7286 -DE/DX = 0.0 ! ! D48 D(4,5,6,14) 172.5959 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) 70.0088 -DE/DX = 0.0 ! ! D50 D(12,5,6,1) -157.7003 -DE/DX = 0.0 ! ! D51 D(12,5,6,14) 47.6242 -DE/DX = 0.0 ! ! D52 D(12,5,6,16) -54.9629 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 87.8876 -DE/DX = 0.0 ! ! D54 D(13,5,6,14) -66.7879 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) -169.375 -DE/DX = 0.0 ! ! D56 D(4,5,12,20) -23.8878 -DE/DX = 0.0 ! ! D57 D(6,5,12,20) 101.6765 -DE/DX = 0.0 ! ! D58 D(13,5,12,20) -142.6579 -DE/DX = 0.0 ! ! D59 D(1,6,16,15) 56.492 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) -71.8605 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) 172.9973 -DE/DX = 0.0 ! ! D62 D(5,6,16,15) -64.9037 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) 166.7437 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) 51.6015 -DE/DX = 0.0 ! ! D65 D(14,6,16,15) 178.37 -DE/DX = 0.0 ! ! D66 D(14,6,16,19) 50.0174 -DE/DX = 0.0 ! ! D67 D(14,6,16,23) -65.1248 -DE/DX = 0.0 ! ! D68 D(4,10,20,12) -25.8166 -DE/DX = 0.0 ! ! D69 D(4,10,20,17) 72.8498 -DE/DX = 0.0 ! ! D70 D(5,12,20,10) 25.8305 -DE/DX = 0.0 ! ! D71 D(5,12,20,17) -72.8175 -DE/DX = 0.0 ! ! D72 D(3,15,16,6) -0.0013 -DE/DX = 0.0 ! ! D73 D(3,15,16,19) 101.1196 -DE/DX = 0.0 ! ! D74 D(3,15,16,23) -115.0408 -DE/DX = 0.0 ! ! D75 D(18,15,16,6) -101.117 -DE/DX = 0.0 ! ! D76 D(18,15,16,19) 0.0039 -DE/DX = 0.0 ! ! D77 D(18,15,16,23) 143.8435 -DE/DX = 0.0 ! ! D78 D(22,15,16,6) 115.0399 -DE/DX = 0.0 ! ! D79 D(22,15,16,19) -143.8392 -DE/DX = 0.0 ! ! D80 D(22,15,16,23) 0.0005 -DE/DX = 0.0 ! ! D81 D(3,15,22,17) 109.4031 -DE/DX = 0.0 ! ! D82 D(16,15,22,17) -5.6572 -DE/DX = 0.0 ! ! D83 D(18,15,22,17) -154.4664 -DE/DX = 0.0 ! ! D84 D(6,16,23,17) -109.4062 -DE/DX = 0.0 ! ! D85 D(15,16,23,17) 5.6565 -DE/DX = 0.0 ! ! D86 D(19,16,23,17) 154.4617 -DE/DX = 0.0 ! ! D87 D(21,17,20,10) 148.5783 -DE/DX = 0.0 ! ! D88 D(21,17,20,12) -148.5786 -DE/DX = 0.0 ! ! D89 D(22,17,20,10) 27.5422 -DE/DX = 0.0 ! ! D90 D(22,17,20,12) 90.3854 -DE/DX = 0.0 ! ! D91 D(23,17,20,10) -90.3854 -DE/DX = 0.0 ! ! D92 D(23,17,20,12) -27.5423 -DE/DX = 0.0 ! ! D93 D(20,17,22,15) -110.4429 -DE/DX = 0.0 ! ! D94 D(21,17,22,15) 128.4262 -DE/DX = 0.0 ! ! D95 D(23,17,22,15) 9.0534 -DE/DX = 0.0 ! ! D96 D(20,17,23,16) 110.4434 -DE/DX = 0.0 ! ! D97 D(21,17,23,16) -128.4256 -DE/DX = 0.0 ! ! 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0000258|||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 12 minutes 45.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 12:45:00 2017.