Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\E x2_Exo_ts_reopt_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02362 -0.70252 -0.70284 C -1.09464 -1.35481 0.10051 C -1.09363 1.35483 0.10155 C -2.0232 0.7038 -0.70225 H -2.61841 -1.24714 -1.42921 H -2.61773 1.24941 -1.42808 C 0.62818 -0.69999 -0.99663 H 0.36777 -1.41582 -1.75293 C 0.62826 0.70087 -0.9959 H 0.36834 1.41726 -1.75188 H -0.9341 2.42872 0.00925 H -0.93543 -2.42862 0.00709 C -0.7029 0.76982 1.43477 H 0.28858 1.15927 1.74182 H -1.42153 1.14149 2.19491 C -0.70335 -0.77115 1.43413 H 0.28796 -1.16142 1.74069 H -1.42207 -1.14303 2.19409 O 1.6971 -1.16511 -0.19927 O 1.69751 1.16495 -0.19824 C 2.36129 -0.00043 0.35912 H 3.40325 -0.00046 0.01223 H 2.21829 -0.0009 1.44733 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1449 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1441 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4009 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4123 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.2708 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.2714 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9445 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1542 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1473 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6171 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6875 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1902 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0276 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.2292 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.8044 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6346 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6833 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1833 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0289 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2482 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.7999 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9415 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1498 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1541 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8194 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7621 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.6258 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.8557 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.2093 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2069 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.772 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8485 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.6319 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8353 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2025 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.2084 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.904 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9314 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8074 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7646 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5898 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5663 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 122.999 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8075 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.9042 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.9314 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5894 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5661 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7649 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 122.9808 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 107.4024 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 107.4021 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6728 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2055 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7392 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2063 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.741 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8996 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 61.4506 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 103.8317 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 103.8272 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4561 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2558 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.2861 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.6094 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8098 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6484 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0095 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1752 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.16 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0057 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2878 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.2606 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.4596 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.8369 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6147 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.4157 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.2576 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.1941 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 52.0049 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6133 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5305 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.58 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2197 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.6975 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.5871 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5588 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6416 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.248 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4697 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.5922 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2809 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7811 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.304 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.634 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2672 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2735 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.4679 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.6082 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8511 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 64.4074 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.1877 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2716 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -52.013 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5492 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.5616 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6318 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6857 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5749 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2318 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6634 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2258 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.5809 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0037 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.5306 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 110.7855 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.4971 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0372 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -145.7211 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -110.7683 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 145.6974 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0135 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -112.0851 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 155.3299 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 2.0625 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 112.076 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -2.084 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -155.3049 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -98.6373 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 145.1023 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 26.5614 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0097 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.529 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.2693 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.5482 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0096 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.1921 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.25 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.2113 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0096 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -29.1311 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 69.2783 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 98.666 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -26.5327 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -145.0733 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 29.1173 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -69.2998 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,20) -3.276 calculate D2E/DX2 analytically ! ! D88 D(7,19,21,22) -119.4972 calculate D2E/DX2 analytically ! ! D89 D(7,19,21,23) 113.8385 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 3.284 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) 119.5048 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) -113.8292 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) -89.6346 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) -26.1398 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) 26.1524 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) 89.6473 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.2601 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.2451 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 -2.023622 -0.702524 -0.702840 2 6 0 -1.094638 -1.354807 0.100511 3 6 0 -1.093634 1.354826 0.101545 4 6 0 -2.023205 0.703800 -0.702254 5 1 0 -2.618414 -1.247137 -1.429208 6 1 0 -2.617725 1.249406 -1.428083 7 6 0 0.628181 -0.699994 -0.996634 8 1 0 0.367774 -1.415822 -1.752929 9 6 0 0.628261 0.700871 -0.995901 10 1 0 0.368335 1.417262 -1.751884 11 1 0 -0.934103 2.428719 0.009251 12 1 0 -0.935429 -2.428623 0.007089 13 6 0 -0.702903 0.769818 1.434773 14 1 0 0.288576 1.159266 1.741820 15 1 0 -1.421530 1.141489 2.194914 16 6 0 -0.703351 -0.771147 1.434131 17 1 0 0.287958 -1.161422 1.740689 18 1 0 -1.422070 -1.143031 2.194087 19 8 0 1.697099 -1.165105 -0.199266 20 8 0 1.697506 1.164948 -0.198235 21 6 0 2.361285 -0.000425 0.359121 22 1 0 3.403249 -0.000458 0.012228 23 1 0 2.218293 -0.000898 1.447333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390632 0.000000 3 C 2.396790 2.709633 0.000000 4 C 1.406324 2.396775 1.390694 0.000000 5 H 1.085353 2.161834 3.382066 2.165385 0.000000 6 H 2.165402 3.382058 2.161881 1.085342 2.496543 7 C 2.668029 2.144904 2.897055 3.014489 3.320672 8 H 2.707445 2.361697 3.640230 3.363554 3.008416 9 C 3.014612 2.897639 2.144054 2.667679 3.810956 10 H 3.363844 3.640882 2.361451 2.707437 4.015447 11 H 3.390989 3.788030 1.089594 2.160493 4.291618 12 H 2.160459 1.089567 3.787933 3.390944 2.508246 13 C 2.912298 2.539241 1.507449 2.512855 3.992453 14 H 3.845632 3.305713 2.153892 3.394890 4.929177 15 H 3.487102 3.274886 2.129606 2.991182 4.502480 16 C 2.512861 1.507417 2.539265 2.912323 3.477462 17 H 3.394823 2.153869 3.305615 3.845582 4.301464 18 H 2.991337 2.129582 3.275041 3.487254 3.817112 19 O 3.783032 2.814187 3.772099 4.193622 4.488111 20 O 4.193909 3.772861 2.813607 3.782907 5.095156 21 C 4.565973 3.720838 3.720150 4.565764 5.435974 22 H 5.518618 4.698196 4.697524 5.518412 6.316041 23 H 4.807220 3.823939 3.823348 4.807040 5.763795 6 7 8 9 10 6 H 0.000000 7 C 3.810802 0.000000 8 H 4.015242 1.073407 0.000000 9 C 3.320256 1.400865 2.263036 0.000000 10 H 3.008251 2.262895 2.833084 1.073447 0.000000 11 H 2.508245 3.638871 4.425004 2.537079 2.412672 12 H 4.291589 2.537813 2.412834 3.639347 4.425451 13 C 3.477426 3.137495 4.010588 2.772170 3.423670 14 H 4.301511 3.327358 4.341730 2.796539 3.504125 15 H 3.816888 4.216438 5.032585 3.817995 4.342451 16 C 3.992459 2.772482 3.423487 3.137688 4.011027 17 H 4.929118 2.796713 3.503777 3.327592 4.342135 18 H 4.502606 3.818444 4.342452 4.216617 5.033025 19 O 5.094856 1.412342 2.060056 2.293231 3.293153 20 O 4.487859 2.293230 3.293271 1.412418 2.060142 21 C 5.435689 2.308921 3.230819 2.308955 3.230794 22 H 6.315757 3.034494 3.785914 3.034591 3.785858 23 H 5.763536 2.998361 3.958296 2.998345 3.958347 11 12 13 14 15 11 H 0.000000 12 H 4.857343 0.000000 13 C 2.199436 3.510324 0.000000 14 H 2.471487 4.168984 1.108593 0.000000 15 H 2.582957 4.215278 1.110125 1.769201 0.000000 16 C 3.510366 2.199440 1.540965 2.192051 2.180080 17 H 4.168983 2.471405 2.192049 2.320688 2.903802 18 H 4.215331 2.583123 2.180080 2.903692 2.284520 19 O 4.458954 2.927330 3.489129 3.339828 4.558324 20 O 2.926693 4.459625 2.929984 2.397693 3.931424 21 C 4.108860 4.109549 3.337596 2.748247 4.357039 22 H 4.971271 4.971935 4.413326 3.746683 5.417255 23 H 4.231869 4.232507 3.021183 2.270795 3.887446 16 17 18 19 20 16 C 0.000000 17 H 1.108596 0.000000 18 H 1.110130 1.769210 0.000000 19 O 2.930077 2.397732 3.931646 0.000000 20 O 3.489584 3.340397 4.558698 2.330053 0.000000 21 C 3.337911 2.748696 4.357341 1.452384 1.452358 22 H 4.413608 3.747059 5.417535 2.076555 2.076542 23 H 3.021500 2.271358 3.887718 2.082861 2.082861 21 22 23 21 C 0.000000 22 H 1.098191 0.000000 23 H 1.097567 1.861088 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 -2.023622 -0.702524 -0.702840 2 6 0 -1.094638 -1.354807 0.100511 3 6 0 -1.093634 1.354826 0.101545 4 6 0 -2.023205 0.703800 -0.702254 5 1 0 -2.618414 -1.247137 -1.429208 6 1 0 -2.617725 1.249406 -1.428083 7 6 0 0.628181 -0.699994 -0.996634 8 1 0 0.367774 -1.415822 -1.752929 9 6 0 0.628261 0.700871 -0.995901 10 1 0 0.368335 1.417262 -1.751884 11 1 0 -0.934103 2.428719 0.009251 12 1 0 -0.935429 -2.428623 0.007089 13 6 0 -0.702903 0.769818 1.434773 14 1 0 0.288576 1.159266 1.741820 15 1 0 -1.421530 1.141489 2.194914 16 6 0 -0.703351 -0.771147 1.434131 17 1 0 0.287958 -1.161422 1.740689 18 1 0 -1.422070 -1.143031 2.194087 19 8 0 1.697099 -1.165105 -0.199266 20 8 0 1.697506 1.164948 -0.198235 21 6 0 2.361285 -0.000425 0.359121 22 1 0 3.403249 -0.000458 0.012228 23 1 0 2.218293 -0.000898 1.447333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000054 1.0978292 1.0232137 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.824091250717 -1.327578260419 -1.328175368737 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 -3.824091250717 -1.327578260419 -1.328175368737 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 -3.824091250717 -1.327578260419 -1.328175368737 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.824091250717 -1.327578260419 -1.328175368737 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.068565834907 -2.560214386198 0.189938009843 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.068565834907 -2.560214386198 0.189938009843 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.068565834907 -2.560214386198 0.189938009843 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.068565834907 -2.560214386198 0.189938009843 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.066668857175 2.560249904545 0.191891986664 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 -2.066668857175 2.560249904545 0.191891986664 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 -2.066668857175 2.560249904545 0.191891986664 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.066668857175 2.560249904545 0.191891986664 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.823303394413 1.329988953733 -1.327067989223 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.823303394413 1.329988953733 -1.327067989223 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.823303394413 1.329988953733 -1.327067989223 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.823303394413 1.329988953733 -1.327067989223 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.948085174982 -2.356747746285 -2.700811960429 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.948085174982 -2.356747746285 -2.700811960429 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.946783436815 2.361034802766 -2.698686018530 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.946783436815 2.361034802766 -2.698686018530 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.187090177361 -1.322796952556 -1.883365568222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.187090177361 -1.322796952556 -1.883365568222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.187090177361 -1.322796952556 -1.883365568222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.187090177361 -1.322796952556 -1.883365568222 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.694992345458 -2.675515860341 -3.312555993893 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.694992345458 -2.675515860341 -3.312555993893 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.187241196576 1.324454246598 -1.881980398967 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.187241196576 1.324454246598 -1.881980398967 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.187241196576 1.324454246598 -1.881980398967 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.187241196576 1.324454246598 -1.881980398967 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.696052160513 2.678237011183 -3.310581230084 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.696052160513 2.678237011183 -3.310581230084 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.765199079262 4.589613588661 0.017481602955 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.765199079262 4.589613588661 0.017481602955 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.767704305233 -4.589432525252 0.013396015056 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.767704305233 -4.589432525252 0.013396015056 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.328294209200 1.454745043312 2.711327779359 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.328294209200 1.454745043312 2.711327779359 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.328294209200 1.454745043312 2.711327779359 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.328294209200 1.454745043312 2.711327779359 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.545329523140 2.190695218758 3.291562519283 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.545329523140 2.190695218758 3.291562519283 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.686302473049 2.157101363346 4.147786091737 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.686302473049 2.157101363346 4.147786091737 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.329140631743 -1.457256787101 2.710114575182 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.329140631743 -1.457256787101 2.710114575182 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.329140631743 -1.457256787101 2.710114575182 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.329140631743 -1.457256787101 2.710114575182 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.544161935584 -2.194769541187 3.289425239027 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.544161935584 -2.194769541187 3.289425239027 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.687322666068 -2.160015781815 4.146223288225 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.687322666068 -2.160015781815 4.146223288225 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.207052508622 -2.201729242720 -0.376558421095 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.207052508622 -2.201729242720 -0.376558421095 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.207052508622 -2.201729242720 -0.376558421095 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.207052508622 -2.201729242720 -0.376558421095 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.207821362902 2.201432802434 -0.374610113452 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.207821362902 2.201432802434 -0.374610113452 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.207821362902 2.201432802434 -0.374610113452 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.207821362902 2.201432802434 -0.374610113452 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.462182017830 -0.000802934944 0.678640085068 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.462182017830 -0.000802934944 0.678640085068 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.462182017830 -0.000802934944 0.678640085068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.462182017830 -0.000802934944 0.678640085068 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.431208618160 -0.000865177735 0.023107317653 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.431208618160 -0.000865177735 0.023107317653 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.191966298690 -0.001696791622 2.735062739588 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.191966298690 -0.001696791622 2.735062739588 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4936768180 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481860574 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-07 6.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.67D-10 2.39D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-13 5.88D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.77D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08054 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20307 0.22878 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61900 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85168 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91401 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03802 1.09771 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18867 1.22328 1.23679 1.28179 1.29235 Alpha virt. eigenvalues -- 1.37841 1.37963 1.42829 1.44448 1.45100 Alpha virt. eigenvalues -- 1.48260 1.50281 1.51873 1.53107 1.62213 Alpha virt. eigenvalues -- 1.64708 1.66557 1.71389 1.73664 1.77196 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85593 1.86278 1.89939 Alpha virt. eigenvalues -- 1.91561 1.93144 1.96922 1.98779 1.99395 Alpha virt. eigenvalues -- 2.00538 2.02754 2.03241 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15875 2.16380 2.21805 2.24014 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30436 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38543 2.40984 2.41150 2.44513 2.45769 Alpha virt. eigenvalues -- 2.48410 2.52544 2.54763 2.59562 2.62921 Alpha virt. eigenvalues -- 2.67332 2.69128 2.69857 2.70413 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84919 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11853 3.14239 4.01455 4.14538 4.14963 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41238 4.46801 Alpha virt. eigenvalues -- 4.51208 4.67791 4.94102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 2 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 3 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 4 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 5 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 6 3S -0.00140 0.00032 0.00029 0.00048 -0.00133 7 3PX -0.00057 0.00018 0.00030 0.00005 -0.00070 8 3PY -0.00007 0.00023 0.00026 -0.00011 -0.00044 9 3PZ -0.00034 0.00016 0.00022 -0.00006 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 12 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 13 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00001 14 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 17 2S -0.00015 0.00002 0.00018 -0.00045 -0.00109 18 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 19 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 20 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 21 3S 0.00136 -0.00038 -0.00117 0.00182 0.00516 22 3PX -0.00023 -0.00012 -0.00025 0.00101 0.00111 23 3PY 0.00062 -0.00019 -0.00082 0.00043 0.00184 24 3PZ -0.00029 -0.00019 -0.00040 -0.00009 -0.00005 25 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 27 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 28 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 29 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 32 2S 0.00005 -0.00015 0.00018 -0.00047 0.00108 33 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 34 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 35 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 36 3S -0.00063 0.00126 -0.00118 0.00193 -0.00513 37 3PX -0.00007 -0.00025 -0.00025 0.00103 -0.00109 38 3PY 0.00030 -0.00057 0.00082 -0.00046 0.00183 39 3PZ -0.00013 -0.00033 -0.00040 -0.00010 0.00005 40 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 43 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 44 4XZ -0.00001 0.00001 -0.00004 -0.00010 0.00015 45 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 47 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 48 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 49 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 50 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 51 3S 0.00058 -0.00131 0.00029 0.00045 0.00134 52 3PX 0.00029 -0.00052 0.00030 0.00003 0.00070 53 3PY -0.00024 0.00002 -0.00026 0.00012 -0.00044 54 3PZ 0.00022 -0.00031 0.00022 -0.00008 0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 56 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 57 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 58 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 59 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 60 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 61 5 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 62 2S -0.00010 0.00008 0.00014 -0.00019 -0.00037 63 6 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 64 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 65 7 C 1S 0.00001 0.00000 -0.00014 0.69521 0.70926 66 2S 0.00025 0.00010 -0.00042 0.03435 0.03626 67 2PX 0.00026 -0.00002 0.00001 0.00033 0.00027 68 2PY -0.00015 -0.00003 -0.00013 -0.00018 0.00016 69 2PZ 0.00019 0.00000 0.00001 0.00058 0.00072 70 3S -0.00216 -0.00005 0.00097 -0.00773 -0.02209 71 3PX -0.00101 0.00028 0.00065 0.00012 -0.00052 72 3PY 0.00071 0.00008 0.00051 0.00072 -0.00571 73 3PZ -0.00086 0.00028 0.00076 -0.00108 -0.00435 74 4XX 0.00014 -0.00002 0.00006 -0.00630 -0.00613 75 4YY 0.00011 -0.00009 -0.00004 -0.00633 -0.00578 76 4ZZ 0.00007 -0.00002 -0.00005 -0.00625 -0.00602 77 4XY -0.00009 -0.00003 0.00004 -0.00008 0.00005 78 4XZ 0.00009 -0.00001 0.00016 0.00016 0.00012 79 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00002 80 8 H 1S 0.00011 0.00006 0.00006 -0.00022 -0.00016 81 2S 0.00006 0.00010 0.00033 0.00145 0.00019 82 9 C 1S 0.00000 0.00001 -0.00014 0.70889 -0.69559 83 2S 0.00005 0.00026 -0.00042 0.03505 -0.03558 84 2PX -0.00007 0.00025 0.00001 0.00033 -0.00027 85 2PY 0.00000 0.00015 0.00013 0.00018 0.00017 86 2PZ -0.00004 0.00019 0.00001 0.00060 -0.00071 87 3S 0.00036 -0.00213 0.00097 -0.00817 0.02194 88 3PX 0.00047 -0.00094 0.00065 0.00011 0.00052 89 3PY 0.00006 -0.00071 -0.00051 -0.00060 -0.00573 90 3PZ 0.00044 -0.00079 0.00076 -0.00117 0.00433 91 4XX -0.00004 0.00014 0.00006 -0.00642 0.00600 92 4YY -0.00011 0.00009 -0.00004 -0.00644 0.00565 93 4ZZ -0.00003 0.00006 -0.00005 -0.00637 0.00590 94 4XY 0.00001 0.00009 -0.00004 0.00008 0.00006 95 4XZ -0.00003 0.00009 0.00016 0.00016 -0.00012 96 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 97 10 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00016 98 2S 0.00008 0.00008 0.00033 0.00146 -0.00016 99 11 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 100 2S -0.00006 0.00012 -0.00027 -0.00006 -0.00003 101 12 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 102 2S 0.00013 -0.00003 -0.00027 -0.00006 0.00002 103 13 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 104 2S -0.00009 0.00001 -0.00010 -0.00016 0.00035 105 2PX -0.00003 0.00004 -0.00009 -0.00013 0.00014 106 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 107 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 108 3S 0.00074 -0.00014 0.00078 -0.00015 -0.00023 109 3PX 0.00011 0.00005 0.00010 0.00063 -0.00158 110 3PY -0.00021 0.00033 -0.00001 -0.00021 0.00098 111 3PZ -0.00038 0.00047 -0.00057 -0.00027 0.00039 112 4XX -0.00003 0.00003 -0.00006 -0.00007 0.00011 113 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 114 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 115 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 116 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 117 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 118 14 H 1S -0.00006 0.00010 -0.00008 -0.00003 0.00016 119 2S 0.00003 -0.00047 0.00006 -0.00040 0.00042 120 15 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 121 2S 0.00011 -0.00016 0.00018 0.00053 -0.00087 122 16 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 123 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 124 2PX 0.00004 -0.00002 -0.00009 -0.00013 -0.00014 125 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 126 2PZ -0.00006 0.00000 0.00002 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0.00108 0.00167 0.00065 0.00466 147 3PX -0.00040 0.00006 0.00058 -0.00049 -0.00093 148 3PY 0.00035 0.00012 -0.00011 -0.00053 0.00056 149 3PZ -0.00014 0.00000 0.00044 -0.00018 -0.00018 150 4XX -0.00818 -0.00076 -0.00017 -0.00019 -0.00038 151 4YY -0.00825 -0.00083 -0.00050 -0.00006 -0.00044 152 4ZZ -0.00818 -0.00076 -0.00007 -0.00015 -0.00042 153 4XY -0.00002 0.00001 -0.00018 0.00006 0.00013 154 4XZ -0.00004 -0.00003 -0.00018 -0.00028 -0.00034 155 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 156 20 O 1S -0.09571 0.98809 -0.00008 -0.00005 0.00016 157 2S -0.00241 0.02560 -0.00007 -0.00003 0.00050 158 2PX 0.00002 -0.00020 -0.00008 0.00008 -0.00004 159 2PY 0.00009 -0.00086 0.00000 -0.00003 -0.00003 160 2PZ 0.00003 -0.00014 -0.00006 0.00006 -0.00002 161 3S -0.00143 0.01298 0.00167 0.00074 -0.00465 162 3PX 0.00014 -0.00038 0.00058 -0.00051 0.00092 163 3PY -0.00005 -0.00037 0.00011 0.00052 0.00057 164 3PZ 0.00003 -0.00014 0.00044 -0.00018 0.00017 165 4XX 0.00082 -0.00817 -0.00017 -0.00020 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0.00000 189 2S -0.00279 0.00958 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.22294 187 2S 0.11287 0.16169 188 23 H 1S -0.00058 -0.00997 0.22259 189 2S -0.01097 -0.04053 0.11685 0.18521 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.70231 3 2PX 0.66076 4 2PY 0.74644 5 2PZ 0.67728 6 3S 0.50063 7 3PX 0.30137 8 3PY 0.20190 9 3PZ 0.31647 10 4XX -0.00998 11 4YY 0.00140 12 4ZZ -0.00731 13 4XY 0.00900 14 4XZ 0.00562 15 4YZ 0.00981 16 2 C 1S 1.99281 17 2S 0.70142 18 2PX 0.62539 19 2PY 0.72168 20 2PZ 0.68159 21 3S 0.60316 22 3PX 0.30469 23 3PY 0.25716 24 3PZ 0.25872 25 4XX -0.01401 26 4YY 0.01101 27 4ZZ -0.00501 28 4XY 0.00445 29 4XZ 0.00748 30 4YZ 0.00653 31 3 C 1S 1.99281 32 2S 0.70140 33 2PX 0.62546 34 2PY 0.72165 35 2PZ 0.68154 36 3S 0.60323 37 3PX 0.30456 38 3PY 0.25721 39 3PZ 0.25873 40 4XX -0.01400 41 4YY 0.01101 42 4ZZ -0.00501 43 4XY 0.00445 44 4XZ 0.00748 45 4YZ 0.00652 46 4 C 1S 1.99197 47 2S 0.70229 48 2PX 0.66079 49 2PY 0.74641 50 2PZ 0.67729 51 3S 0.50065 52 3PX 0.30129 53 3PY 0.20196 54 3PZ 0.31650 55 4XX -0.00998 56 4YY 0.00141 57 4ZZ -0.00733 58 4XY 0.00900 59 4XZ 0.00562 60 4YZ 0.00981 61 5 H 1S 0.53332 62 2S 0.35120 63 6 H 1S 0.53332 64 2S 0.35120 65 7 C 1S 1.99238 66 2S 0.70396 67 2PX 0.58746 68 2PY 0.75194 69 2PZ 0.65510 70 3S 0.50405 71 3PX 0.23756 72 3PY 0.17140 73 3PZ 0.27954 74 4XX -0.00694 75 4YY 0.00814 76 4ZZ -0.00342 77 4XY 0.01082 78 4XZ 0.01093 79 4YZ 0.01430 80 8 H 1S 0.53223 81 2S 0.29826 82 9 C 1S 1.99238 83 2S 0.70394 84 2PX 0.58743 85 2PY 0.75203 86 2PZ 0.65503 87 3S 0.50412 88 3PX 0.23748 89 3PY 0.17149 90 3PZ 0.27953 91 4XX -0.00692 92 4YY 0.00816 93 4ZZ -0.00343 94 4XY 0.01081 95 4XZ 0.01094 96 4YZ 0.01430 97 10 H 1S 0.53223 98 2S 0.29827 99 11 H 1S 0.53364 100 2S 0.33920 101 12 H 1S 0.53365 102 2S 0.33921 103 13 C 1S 1.99221 104 2S 0.68102 105 2PX 0.71910 106 2PY 0.68984 107 2PZ 0.69611 108 3S 0.58732 109 3PX 0.33866 110 3PY 0.26386 111 3PZ 0.28330 112 4XX 0.00486 113 4YY -0.00227 114 4ZZ -0.00063 115 4XY 0.00702 116 4XZ 0.00957 117 4YZ 0.00772 118 14 H 1S 0.52756 119 2S 0.32789 120 15 H 1S 0.52593 121 2S 0.33047 122 16 C 1S 1.99221 123 2S 0.68102 124 2PX 0.71909 125 2PY 0.68986 126 2PZ 0.69611 127 3S 0.58732 128 3PX 0.33865 129 3PY 0.26392 130 3PZ 0.28326 131 4XX 0.00485 132 4YY -0.00227 133 4ZZ -0.00064 134 4XY 0.00703 135 4XZ 0.00957 136 4YZ 0.00772 137 17 H 1S 0.52755 138 2S 0.32789 139 18 H 1S 0.52593 140 2S 0.33048 141 19 O 1S 1.99238 142 2S 0.89918 143 2PX 0.93243 144 2PY 0.94939 145 2PZ 1.01540 146 3S 1.02322 147 3PX 0.52033 148 3PY 0.56562 149 3PZ 0.58449 150 4XX 0.00086 151 4YY -0.00163 152 4ZZ -0.00653 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00629 156 20 O 1S 1.99238 157 2S 0.89917 158 2PX 0.93242 159 2PY 0.94927 160 2PZ 1.01552 161 3S 1.02324 162 3PX 0.52034 163 3PY 0.56553 164 3PZ 0.58461 165 4XX 0.00086 166 4YY -0.00161 167 4ZZ -0.00654 168 4XY 0.00753 169 4XZ 0.00382 170 4YZ 0.00628 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70870 174 2PY 0.51736 175 2PZ 0.73270 176 3S 0.47411 177 3PX 0.23615 178 3PY 0.10667 179 3PZ 0.25030 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53862 187 2S 0.30640 188 23 H 1S 0.53904 189 2S 0.31147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926543 0.511435 -0.044469 0.551172 0.368702 -0.050668 2 C 0.511435 5.029669 -0.023856 -0.044507 -0.053715 0.006255 3 C -0.044469 -0.023856 5.029774 0.511291 0.006255 -0.053714 4 C 0.551172 -0.044507 0.511291 4.926862 -0.050680 0.368707 5 H 0.368702 -0.053715 0.006255 -0.050680 0.622248 -0.007451 6 H -0.050668 0.006255 -0.053714 0.368707 -0.007451 0.622236 7 C -0.034398 0.159085 -0.011956 -0.033024 0.001183 -0.000002 8 H -0.006344 -0.031301 0.001796 0.002523 0.000552 0.000003 9 C -0.032983 -0.011944 0.159200 -0.034516 -0.000001 0.001182 10 H 0.002517 0.001796 -0.031353 -0.006346 0.000003 0.000554 11 H 0.007152 0.000207 0.363140 -0.041426 -0.000136 -0.007466 12 H -0.041433 0.363145 0.000206 0.007152 -0.007466 -0.000136 13 C -0.030724 -0.035370 0.375276 -0.021549 -0.000188 0.005456 14 H 0.000943 0.001754 -0.034012 0.003919 0.000016 -0.000192 15 H 0.002114 0.002047 -0.038338 -0.006113 0.000006 -0.000043 16 C -0.021567 0.375315 -0.035365 -0.030721 0.005456 -0.000187 17 H 0.003917 -0.034002 0.001751 0.000943 -0.000192 0.000016 18 H -0.006111 -0.038354 0.002050 0.002113 -0.000043 0.000006 19 O 0.001070 -0.021070 -0.000633 0.000994 -0.000032 0.000002 20 O 0.000992 -0.000630 -0.021087 0.001074 0.000002 -0.000032 21 C -0.000148 0.000316 0.000314 -0.000148 0.000000 0.000000 22 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 23 H -0.000070 0.000908 0.000910 -0.000070 0.000000 0.000000 7 8 9 10 11 12 1 C -0.034398 -0.006344 -0.032983 0.002517 0.007152 -0.041433 2 C 0.159085 -0.031301 -0.011944 0.001796 0.000207 0.363145 3 C -0.011956 0.001796 0.159200 -0.031353 0.363140 0.000206 4 C -0.033024 0.002523 -0.034516 -0.006346 -0.041426 0.007152 5 H 0.001183 0.000552 -0.000001 0.000003 -0.000136 -0.007466 6 H -0.000002 0.000003 0.001182 0.000554 -0.007466 -0.000136 7 C 4.956460 0.382444 0.452964 -0.039912 0.001872 -0.014267 8 H 0.382444 0.551226 -0.039911 -0.001043 -0.000049 -0.001367 9 C 0.452964 -0.039911 4.956541 0.382444 -0.014290 0.001867 10 H -0.039912 -0.001043 0.382444 0.551302 -0.001374 -0.000049 11 H 0.001872 -0.000049 -0.014290 -0.001374 0.610285 -0.000004 12 H -0.014267 -0.001367 0.001867 -0.000049 -0.000004 0.610282 13 C -0.018648 0.000292 -0.009672 0.001371 -0.049999 0.005445 14 H 0.001400 -0.000069 -0.012450 0.000687 -0.000701 -0.000175 15 H 0.000377 0.000006 0.002676 -0.000098 -0.000812 -0.000125 16 C -0.009636 0.001365 -0.018622 0.000291 0.005444 -0.050004 17 H -0.012458 0.000686 0.001400 -0.000069 -0.000175 -0.000704 18 H 0.002673 -0.000098 0.000377 0.000006 -0.000125 -0.000809 19 O 0.209185 -0.037954 -0.032252 0.002415 -0.000023 0.001399 20 O -0.032238 0.002415 0.209144 -0.037954 0.001401 -0.000023 21 C -0.052127 0.005572 -0.052125 0.005571 -0.000094 -0.000093 22 H 0.003051 0.000111 0.003056 0.000111 0.000001 0.000001 23 H 0.005201 -0.000368 0.005194 -0.000368 0.000011 0.000011 13 14 15 16 17 18 1 C -0.030724 0.000943 0.002114 -0.021567 0.003917 -0.006111 2 C -0.035370 0.001754 0.002047 0.375315 -0.034002 -0.038354 3 C 0.375276 -0.034012 -0.038338 -0.035365 0.001751 0.002050 4 C -0.021549 0.003919 -0.006113 -0.030721 0.000943 0.002113 5 H -0.000188 0.000016 0.000006 0.005456 -0.000192 -0.000043 6 H 0.005456 -0.000192 -0.000043 -0.000187 0.000016 0.000006 7 C -0.018648 0.001400 0.000377 -0.009636 -0.012458 0.002673 8 H 0.000292 -0.000069 0.000006 0.001365 0.000686 -0.000098 9 C -0.009672 -0.012450 0.002676 -0.018622 0.001400 0.000377 10 H 0.001371 0.000687 -0.000098 0.000291 -0.000069 0.000006 11 H -0.049999 -0.000701 -0.000812 0.005444 -0.000175 -0.000125 12 H 0.005445 -0.000175 -0.000125 -0.050004 -0.000704 -0.000809 13 C 5.061547 0.352022 0.372517 0.339175 -0.030478 -0.032926 14 H 0.352022 0.608714 -0.040770 -0.030486 -0.014025 0.004663 15 H 0.372517 -0.040770 0.604313 -0.032917 0.004662 -0.013179 16 C 0.339175 -0.030486 -0.032917 5.061479 0.352020 0.372527 17 H -0.030478 -0.014025 0.004662 0.352020 0.608707 -0.040778 18 H -0.032926 0.004663 -0.013179 0.372527 -0.040778 0.604332 19 O 0.001090 -0.000047 -0.000035 -0.007169 0.016360 0.000097 20 O -0.007170 0.016355 0.000097 0.001085 -0.000046 -0.000035 21 C -0.000419 -0.000780 -0.000022 -0.000421 -0.000779 -0.000022 22 H 0.000098 0.000316 -0.000002 0.000098 0.000316 -0.000002 23 H 0.000554 -0.001633 0.000046 0.000556 -0.001633 0.000046 19 20 21 22 23 1 C 0.001070 0.000992 -0.000148 0.000013 -0.000070 2 C -0.021070 -0.000630 0.000316 -0.000132 0.000908 3 C -0.000633 -0.021087 0.000314 -0.000132 0.000910 4 C 0.000994 0.001074 -0.000148 0.000013 -0.000070 5 H -0.000032 0.000002 0.000000 0.000000 0.000000 6 H 0.000002 -0.000032 0.000000 0.000000 0.000000 7 C 0.209185 -0.032238 -0.052127 0.003051 0.005201 8 H -0.037954 0.002415 0.005572 0.000111 -0.000368 9 C -0.032252 0.209144 -0.052125 0.003056 0.005194 10 H 0.002415 -0.037954 0.005571 0.000111 -0.000368 11 H -0.000023 0.001401 -0.000094 0.000001 0.000011 12 H 0.001399 -0.000023 -0.000093 0.000001 0.000011 13 C 0.001090 -0.007170 -0.000419 0.000098 0.000554 14 H -0.000047 0.016355 -0.000780 0.000316 -0.001633 15 H -0.000035 0.000097 -0.000022 -0.000002 0.000046 16 C -0.007169 0.001085 -0.000421 0.000098 0.000556 17 H 0.016360 -0.000046 -0.000779 0.000316 -0.001633 18 H 0.000097 -0.000035 -0.000022 -0.000002 0.000046 19 O 8.238455 -0.040235 0.246426 -0.037520 -0.047736 20 O -0.040235 8.238533 0.246446 -0.037524 -0.047740 21 C 0.246426 0.246446 4.680552 0.364829 0.357226 22 H -0.037520 -0.037524 0.364829 0.610365 -0.062046 23 H -0.047736 -0.047740 0.357226 -0.062046 0.641508 Mulliken charges: 1 1 C -0.107656 2 C -0.157050 3 C -0.157047 4 C -0.107667 5 H 0.115481 6 H 0.115475 7 C 0.082769 8 H 0.169512 9 C 0.082724 10 H 0.169496 11 H 0.127160 12 H 0.127148 13 C -0.277701 14 H 0.144552 15 H 0.143591 16 C -0.277717 17 H 0.144559 18 H 0.143589 19 O -0.492786 20 O -0.492830 21 C 0.199925 22 H 0.154981 23 H 0.149492 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007825 2 C -0.029901 3 C -0.029887 4 C 0.007808 7 C 0.252281 9 C 0.252220 13 C 0.010441 16 C 0.010431 19 O -0.492786 20 O -0.492830 21 C 0.504398 APT charges: 1 1 C -0.484253 2 C -0.592896 3 C -0.593008 4 C -0.484398 5 H 0.584570 6 H 0.584554 7 C -0.365227 8 H 0.517985 9 C -0.365237 10 H 0.518010 11 H 0.460236 12 H 0.460219 13 C -0.861177 14 H 0.334927 15 H 0.546144 16 C -0.861248 17 H 0.334926 18 H 0.546160 19 O -0.345443 20 O -0.345526 21 C -0.539852 22 H 0.630607 23 H 0.319928 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100317 2 C -0.132677 3 C -0.132772 4 C 0.100156 7 C 0.152757 9 C 0.152773 13 C 0.019894 16 C 0.019838 19 O -0.345443 20 O -0.345526 21 C 0.410682 Electronic spatial extent (au): = 1390.8296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3102 Y= -0.0002 Z= -0.2097 Tot= 0.3744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8585 YY= -66.1587 ZZ= -61.7277 XY= -0.0014 XZ= 2.6009 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2769 YY= -1.5771 ZZ= 2.8540 XY= -0.0014 XZ= 2.6009 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8774 YYY= 0.0072 ZZZ= -2.9514 XYY= -5.2692 XXY= -0.0095 XXZ= 1.4967 XZZ= 3.9428 YZZ= -0.0034 YYZ= -5.0902 XYZ= -0.0053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5677 YYYY= -454.7188 ZZZZ= -407.1588 XXXY= -0.0193 XXXZ= 19.5292 YYYX= 0.0013 YYYZ= -0.0018 ZZZX= -0.3736 ZZZY= 0.0135 XXYY= -253.5432 XXZZ= -216.4288 YYZZ= -137.9523 XXYZ= -0.0102 YYXZ= 3.5027 ZZXY= 0.0027 N-N= 6.604936768180D+02 E-N=-2.486041344368D+03 KE= 4.958094717655D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170439 29.026881 2 O -19.170421 29.026917 3 O -10.293252 15.889667 4 O -10.241239 15.882511 5 O -10.240712 15.893945 6 O -10.188204 15.890994 7 O -10.188174 15.885493 8 O -10.180509 15.882655 9 O -10.180312 15.889292 10 O -10.166792 15.876191 11 O -10.166280 15.886104 12 O -1.088069 2.283555 13 O -0.999381 2.767632 14 O -0.835083 1.394711 15 O -0.760558 1.677513 16 O -0.734136 1.497500 17 O -0.732313 1.513683 18 O -0.641313 1.900747 19 O -0.612375 1.610801 20 O -0.599429 1.542454 21 O -0.587122 1.401541 22 O -0.527542 1.247131 23 O -0.511451 1.103882 24 O -0.493560 1.049568 25 O -0.470950 1.359523 26 O -0.443153 1.027736 27 O -0.442927 1.608597 28 O -0.434990 1.690122 29 O -0.406475 1.392582 30 O -0.399565 1.219053 31 O -0.388387 1.811804 32 O -0.385879 1.223267 33 O -0.372179 1.422816 34 O -0.355789 1.385075 35 O -0.347155 2.473920 36 O -0.324462 1.482219 37 O -0.317520 1.405702 38 O -0.313653 1.774099 39 O -0.279436 1.502750 40 O -0.202597 1.352102 41 O -0.183876 1.752000 42 V 0.000729 1.510756 43 V 0.017752 1.637722 44 V 0.080535 0.954784 45 V 0.107049 1.041213 46 V 0.113918 1.991194 47 V 0.120986 0.961772 48 V 0.125971 1.514286 49 V 0.132783 1.334290 50 V 0.144513 1.273885 51 V 0.146386 1.254251 52 V 0.164474 1.925190 53 V 0.168395 1.646456 54 V 0.175843 1.299165 55 V 0.191583 1.262898 56 V 0.192286 1.997745 57 V 0.203075 1.233087 58 V 0.228775 1.228814 59 V 0.235372 1.167275 60 V 0.242940 1.427194 61 V 0.252970 1.464720 62 V 0.309580 1.689243 63 V 0.313850 1.508031 64 V 0.327892 1.919247 65 V 0.358489 2.545278 66 V 0.437475 1.981460 67 V 0.471552 1.808779 68 V 0.475914 1.813612 69 V 0.493248 1.677300 70 V 0.513322 2.067359 71 V 0.522674 1.954739 72 V 0.542357 2.475993 73 V 0.544417 1.920738 74 V 0.552828 1.951922 75 V 0.561826 2.277030 76 V 0.574673 2.142325 77 V 0.605497 2.269718 78 V 0.618997 1.980551 79 V 0.636765 1.989846 80 V 0.646216 2.490590 81 V 0.677818 2.473505 82 V 0.688266 2.500712 83 V 0.708617 2.479219 84 V 0.722640 2.480996 85 V 0.745056 2.569224 86 V 0.771358 2.526574 87 V 0.778573 2.228591 88 V 0.801057 2.668585 89 V 0.807656 2.458886 90 V 0.816152 2.575211 91 V 0.834044 2.514430 92 V 0.850859 2.703469 93 V 0.851681 2.261389 94 V 0.856990 2.778672 95 V 0.881762 2.806049 96 V 0.882713 2.627010 97 V 0.888648 2.727690 98 V 0.893908 2.460849 99 V 0.896012 2.577723 100 V 0.914009 2.683316 101 V 0.924718 2.584027 102 V 0.941921 2.582446 103 V 0.952610 2.695545 104 V 1.007923 2.239704 105 V 1.014818 2.432081 106 V 1.026737 2.835740 107 V 1.038019 2.336697 108 V 1.097713 3.176093 109 V 1.098684 2.941549 110 V 1.129617 2.461290 111 V 1.187418 2.701746 112 V 1.188675 3.036962 113 V 1.223283 2.411642 114 V 1.236791 2.496475 115 V 1.281794 2.619746 116 V 1.292348 2.575598 117 V 1.378405 2.658513 118 V 1.379635 2.833332 119 V 1.428289 2.612320 120 V 1.444484 2.590164 121 V 1.451002 2.632984 122 V 1.482602 2.611950 123 V 1.502807 2.854237 124 V 1.518731 2.815139 125 V 1.531069 2.760504 126 V 1.622132 2.793492 127 V 1.647081 2.765000 128 V 1.665567 2.877715 129 V 1.713890 2.911199 130 V 1.736639 2.905661 131 V 1.771962 2.929456 132 V 1.775580 3.074894 133 V 1.795630 3.099254 134 V 1.855933 3.224020 135 V 1.862784 3.107661 136 V 1.899386 3.317315 137 V 1.915606 3.229692 138 V 1.931435 3.860308 139 V 1.969223 3.391457 140 V 1.987788 3.402581 141 V 1.993953 3.617227 142 V 2.005378 3.415578 143 V 2.027542 3.666074 144 V 2.032411 3.533194 145 V 2.057485 3.452235 146 V 2.104204 3.470978 147 V 2.128640 3.540933 148 V 2.158750 3.709491 149 V 2.163800 3.695904 150 V 2.218046 3.479235 151 V 2.240140 3.498012 152 V 2.258263 3.596297 153 V 2.270197 3.522975 154 V 2.304357 3.965376 155 V 2.314277 3.629648 156 V 2.320760 3.612414 157 V 2.385429 3.744572 158 V 2.409836 3.825996 159 V 2.411502 3.714474 160 V 2.445125 3.898504 161 V 2.457686 3.856364 162 V 2.484104 3.901038 163 V 2.525436 3.951451 164 V 2.547628 4.030073 165 V 2.595625 4.300131 166 V 2.629207 4.423022 167 V 2.673319 4.227661 168 V 2.691277 4.250942 169 V 2.698566 4.367720 170 V 2.704134 4.335391 171 V 2.737014 4.261353 172 V 2.756534 4.301586 173 V 2.834006 4.415714 174 V 2.849188 4.641394 175 V 2.859954 4.635452 176 V 2.945398 4.770596 177 V 3.118526 4.888301 178 V 3.142389 4.867304 179 V 4.014549 10.856296 180 V 4.145385 10.684728 181 V 4.149625 10.153405 182 V 4.251756 10.325563 183 V 4.276321 10.302899 184 V 4.373834 10.564938 185 V 4.412384 10.414718 186 V 4.468006 10.422274 187 V 4.512079 10.458706 188 V 4.677908 10.784231 189 V 4.941021 11.865135 Total kinetic energy from orbitals= 4.958094717655D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.521 -0.010 175.144 1.189 0.008 128.428 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 -0.018762845 0.018694678 0.000422208 2 6 0.019822128 0.001093662 -0.007025704 3 6 0.019800166 -0.001092021 -0.007037962 4 6 -0.018776248 -0.018665843 0.000430888 5 1 0.000353671 -0.000820855 -0.002240692 6 1 0.000351852 0.000822724 -0.002245039 7 6 0.001346153 -0.021243095 0.022375548 8 1 0.003586953 0.005364040 -0.009568188 9 6 0.001339079 0.021220705 0.022368403 10 1 0.003596274 -0.005360193 -0.009551279 11 1 -0.004467094 0.000249368 0.000202544 12 1 -0.004469900 -0.000264760 0.000203654 13 6 0.000895679 0.008977455 0.012542074 14 1 -0.008485039 -0.000235843 -0.003087149 15 1 0.004645814 -0.001710652 -0.004548968 16 6 0.000893586 -0.008987661 0.012533712 17 1 -0.008483668 0.000243638 -0.003087469 18 1 0.004648363 0.001711751 -0.004543877 19 8 0.007554512 0.017448211 -0.001517485 20 8 0.007530204 -0.017450916 -0.001539793 21 6 -0.021046330 0.000011643 -0.021555235 22 1 0.000673139 -0.000004156 0.008315611 23 1 0.007453550 -0.000001877 -0.001845803 ------------------------------------------------------------------- Cartesian Forces: Max 0.022375548 RMS 0.010077719 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015334287 RMS 0.003645294 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18887 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40717 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55222 -0.55192 -0.18642 0.18642 0.13885 D63 R13 D54 D56 D34 1 -0.13877 0.13840 -0.11766 0.11763 -0.11477 RFO step: Lambda0=4.434459562D-03 Lambda=-1.42246180D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191205 RMS(Int)= 0.00050423 Iteration 2 RMS(Cart)= 0.00052617 RMS(Int)= 0.00021440 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62791 0.01533 0.00000 -0.00355 -0.00380 2.62411 R2 2.65757 -0.01365 0.00000 -0.00166 -0.00218 2.65538 R3 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 R4 4.05328 0.00079 0.00000 0.17497 0.17514 4.22842 R5 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R6 2.84861 0.00304 0.00000 0.00835 0.00847 2.85708 R7 2.62803 0.01532 0.00000 -0.00361 -0.00385 2.62418 R8 4.05167 0.00079 0.00000 0.17524 0.17541 4.22708 R9 2.05903 -0.00043 0.00000 -0.00087 -0.00087 2.05816 R10 2.84867 0.00304 0.00000 0.00833 0.00846 2.85712 R11 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R12 2.02845 0.00229 0.00000 0.00380 0.00380 2.03224 R13 2.64725 0.00406 0.00000 -0.01757 -0.01702 2.63023 R14 2.66894 -0.00856 0.00000 -0.02608 -0.02628 2.64266 R15 2.02852 0.00228 0.00000 0.00376 0.00376 2.03228 R16 2.66908 -0.00857 0.00000 -0.02613 -0.02633 2.64275 R17 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R18 2.09783 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R19 2.91200 0.00338 0.00000 0.02076 0.02069 2.93269 R20 4.29118 0.00203 0.00000 0.05768 0.05775 4.34893 R21 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07892 R22 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R23 4.29224 0.00202 0.00000 0.05760 0.05766 4.34990 R24 2.74461 -0.01322 0.00000 -0.03748 -0.03753 2.70708 R25 2.74456 -0.01321 0.00000 -0.03747 -0.03752 2.70704 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07268 A1 2.05852 -0.00022 0.00000 0.00588 0.00565 2.06417 A2 2.11454 -0.00009 0.00000 -0.00849 -0.00857 2.10597 A3 2.09697 -0.00005 0.00000 -0.00220 -0.00236 2.09461 A4 1.66883 0.00669 0.00000 0.03133 0.03110 1.69993 A5 2.10639 -0.00134 0.00000 -0.01238 -0.01280 2.09360 A6 2.09772 -0.00052 0.00000 0.00061 0.00111 2.09883 A7 1.71090 0.00004 0.00000 0.00504 0.00554 1.71645 A8 1.69697 -0.00309 0.00000 -0.03395 -0.03402 1.66295 A9 2.00372 0.00024 0.00000 0.01005 0.01000 2.01371 A10 1.66914 0.00669 0.00000 0.03128 0.03105 1.70019 A11 2.10632 -0.00135 0.00000 -0.01236 -0.01278 2.09354 A12 2.09759 -0.00051 0.00000 0.00064 0.00114 2.09874 A13 1.71093 0.00004 0.00000 0.00499 0.00549 1.71642 A14 1.69730 -0.00309 0.00000 -0.03401 -0.03407 1.66323 A15 2.00364 0.00024 0.00000 0.01006 0.01001 2.01365 A16 2.05847 -0.00022 0.00000 0.00588 0.00565 2.06412 A17 2.09701 -0.00005 0.00000 -0.00222 -0.00238 2.09463 A18 2.11454 -0.00009 0.00000 -0.00847 -0.00856 2.10598 A19 1.53274 0.00303 0.00000 0.00500 0.00433 1.53707 A20 1.88080 -0.00063 0.00000 -0.00868 -0.00862 1.87218 A21 1.79116 0.00538 0.00000 0.01997 0.01982 1.81098 A22 2.30132 -0.00511 0.00000 -0.03765 -0.03744 2.26388 A23 1.94097 0.00391 0.00000 0.03390 0.03381 1.97477 A24 1.90602 -0.00242 0.00000 -0.00155 -0.00170 1.90432 A25 1.88098 -0.00063 0.00000 -0.00868 -0.00863 1.87235 A26 1.53325 0.00303 0.00000 0.00490 0.00423 1.53748 A27 1.79126 0.00538 0.00000 0.01992 0.01976 1.81103 A28 2.30096 -0.00510 0.00000 -0.03753 -0.03732 2.26364 A29 1.90594 -0.00243 0.00000 -0.00154 -0.00170 1.90425 A30 1.94095 0.00390 0.00000 0.03386 0.03376 1.97471 A31 1.91819 -0.00015 0.00000 0.00340 0.00379 1.92198 A32 1.88376 0.00037 0.00000 -0.00511 -0.00514 1.87861 A33 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A34 1.84594 -0.00035 0.00000 -0.00170 -0.00182 1.84412 A35 1.93016 0.00093 0.00000 0.00723 0.00705 1.93720 A36 1.91229 0.00040 0.00000 -0.00331 -0.00303 1.90927 A37 2.14674 -0.00066 0.00000 0.00471 0.00485 2.15159 A38 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A39 1.91819 -0.00015 0.00000 0.00338 0.00377 1.92196 A40 1.88376 0.00038 0.00000 -0.00508 -0.00512 1.87864 A41 1.93015 0.00093 0.00000 0.00725 0.00707 1.93722 A42 1.91229 0.00039 0.00000 -0.00331 -0.00303 1.90926 A43 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A44 2.14642 -0.00067 0.00000 0.00472 0.00486 2.15128 A45 1.87453 0.00011 0.00000 -0.00453 -0.00453 1.87000 A46 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A47 1.86179 0.00452 0.00000 0.01073 0.01080 1.87259 A48 1.88854 0.00114 0.00000 0.01768 0.01732 1.90586 A49 1.89786 -0.00031 0.00000 0.00783 0.00759 1.90545 A50 1.88856 0.00115 0.00000 0.01768 0.01732 1.90587 A51 1.89789 -0.00031 0.00000 0.00781 0.00757 1.90546 A52 2.02283 -0.00536 0.00000 -0.05674 -0.05654 1.96628 A53 1.07252 -0.00008 0.00000 -0.00572 -0.00591 1.06660 A54 1.81221 -0.00011 0.00000 -0.00100 -0.00102 1.81119 A55 1.81213 -0.00011 0.00000 -0.00102 -0.00103 1.81109 D1 -1.15988 0.00333 0.00000 0.01116 0.01146 -1.14842 D2 -2.95407 -0.00062 0.00000 -0.01167 -0.01137 -2.96544 D3 0.61586 0.00369 0.00000 -0.00944 -0.00926 0.60660 D4 1.80832 0.00098 0.00000 -0.02039 -0.02025 1.78807 D5 0.01413 -0.00297 0.00000 -0.04322 -0.04309 -0.02896 D6 -2.69912 0.00134 0.00000 -0.04100 -0.04098 -2.74010 D7 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D8 2.97012 -0.00234 0.00000 -0.03193 -0.03220 2.93792 D9 -2.96985 0.00234 0.00000 0.03187 0.03214 -2.93772 D10 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D11 -1.31402 0.00195 0.00000 0.02337 0.02344 -1.29058 D12 1.01684 -0.00249 0.00000 -0.01744 -0.01719 0.99965 D13 3.02744 -0.00299 0.00000 -0.01346 -0.01351 3.01393 D14 0.81746 0.00211 0.00000 0.01880 0.01892 0.83638 D15 -3.13487 -0.00234 0.00000 -0.02202 -0.02170 3.12661 D16 -1.12427 -0.00284 0.00000 -0.01803 -0.01803 -1.14229 D17 2.84938 0.00168 0.00000 0.02275 0.02296 2.87234 D18 -1.10294 -0.00276 0.00000 -0.01806 -0.01767 -1.12061 D19 0.90766 -0.00326 0.00000 -0.01408 -0.01399 0.89366 D20 -0.58666 -0.00322 0.00000 0.01121 0.01102 -0.57564 D21 -2.74943 -0.00349 0.00000 -0.00009 -0.00010 -2.74953 D22 1.52856 -0.00320 0.00000 0.00295 0.00291 1.53147 D23 1.17320 0.00265 0.00000 0.02744 0.02701 1.20021 D24 -0.98956 0.00238 0.00000 0.01614 0.01589 -0.97367 D25 -2.99476 0.00267 0.00000 0.01918 0.01890 -2.97586 D26 2.95936 0.00120 0.00000 0.01842 0.01828 2.97763 D27 0.79660 0.00094 0.00000 0.00713 0.00715 0.80375 D28 -1.20860 0.00123 0.00000 0.01017 0.01017 -1.19844 D29 1.16012 -0.00334 0.00000 -0.01122 -0.01153 1.14859 D30 -1.80803 -0.00098 0.00000 0.02036 0.02022 -1.78780 D31 2.95451 0.00061 0.00000 0.01152 0.01123 2.96573 D32 -0.01363 0.00297 0.00000 0.04310 0.04297 0.02934 D33 -0.61617 -0.00369 0.00000 0.00947 0.00929 -0.60688 D34 2.69887 -0.00133 0.00000 0.04106 0.04104 2.73991 D35 -1.01695 0.00248 0.00000 0.01740 0.01715 -0.99980 D36 1.31377 -0.00195 0.00000 -0.02333 -0.02340 1.29037 D37 -3.02759 0.00298 0.00000 0.01344 0.01349 -3.01409 D38 3.13475 0.00233 0.00000 0.02197 0.02166 -3.12677 D39 -0.81771 -0.00210 0.00000 -0.01876 -0.01889 -0.83659 D40 1.12412 0.00283 0.00000 0.01801 0.01800 1.14213 D41 1.10283 0.00276 0.00000 0.01803 0.01764 1.12047 D42 -2.84963 -0.00168 0.00000 -0.02270 -0.02291 -2.87254 D43 -0.90780 0.00326 0.00000 0.01407 0.01398 -0.89382 D44 2.74975 0.00349 0.00000 0.00005 0.00007 2.74982 D45 -1.52824 0.00320 0.00000 -0.00298 -0.00294 -1.53118 D46 0.58699 0.00323 0.00000 -0.01123 -0.01105 0.57594 D47 0.98935 -0.00238 0.00000 -0.01609 -0.01584 0.97351 D48 2.99455 -0.00267 0.00000 -0.01913 -0.01885 2.97570 D49 -1.17342 -0.00265 0.00000 -0.02738 -0.02696 -1.20037 D50 -0.79698 -0.00093 0.00000 -0.00701 -0.00703 -0.80401 D51 1.20822 -0.00122 0.00000 -0.01004 -0.01004 1.19818 D52 -2.95974 -0.00120 0.00000 -0.01829 -0.01814 -2.97789 D53 0.00006 0.00000 0.00000 0.00000 0.00001 0.00007 D54 -1.80695 -0.00098 0.00000 0.02203 0.02172 -1.78523 D55 1.93357 0.00478 0.00000 0.01810 0.01785 1.95142 D56 1.80637 0.00098 0.00000 -0.02191 -0.02160 1.78476 D57 -0.00065 0.00000 0.00000 0.00011 0.00011 -0.00054 D58 -2.54331 0.00576 0.00000 -0.00382 -0.00376 -2.54707 D59 -1.93327 -0.00478 0.00000 -0.01815 -0.01790 -1.95117 D60 2.54290 -0.00576 0.00000 0.00388 0.00382 2.54672 D61 0.00024 0.00000 0.00000 -0.00006 -0.00006 0.00018 D62 -1.95625 -0.00008 0.00000 0.01351 0.01348 -1.94278 D63 2.71102 -0.00651 0.00000 -0.00814 -0.00840 2.70262 D64 0.03600 0.00082 0.00000 0.01269 0.01260 0.04860 D65 1.95609 0.00009 0.00000 -0.01345 -0.01342 1.94268 D66 -0.03637 -0.00082 0.00000 -0.01260 -0.01251 -0.04888 D67 -2.71058 0.00651 0.00000 0.00808 0.00833 -2.70226 D68 -1.72155 0.00041 0.00000 -0.02541 -0.02543 -1.74698 D69 2.53251 0.00023 0.00000 -0.02019 -0.02028 2.51224 D70 0.46358 -0.00052 0.00000 -0.01906 -0.01932 0.44427 D71 -0.00017 0.00000 0.00000 0.00002 0.00002 -0.00015 D72 2.15599 -0.00034 0.00000 0.00922 0.00937 2.16536 D73 -2.09910 0.00001 0.00000 0.00939 0.00944 -2.08966 D74 -2.15632 0.00034 0.00000 -0.00919 -0.00934 -2.16566 D75 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D76 2.02794 0.00034 0.00000 0.00018 0.00008 2.02801 D77 2.09876 -0.00001 0.00000 -0.00936 -0.00941 2.08935 D78 -2.02827 -0.00035 0.00000 -0.00017 -0.00006 -2.02834 D79 -0.00017 0.00000 0.00000 0.00000 0.00001 -0.00016 D80 -0.50843 0.00079 0.00000 0.02370 0.02384 -0.48460 D81 1.20913 0.00071 0.00000 0.02209 0.02218 1.23132 D82 1.72205 -0.00041 0.00000 0.02537 0.02539 1.74743 D83 -0.46308 0.00052 0.00000 0.01902 0.01928 -0.44381 D84 -2.53201 -0.00023 0.00000 0.02015 0.02024 -2.51177 D85 0.50819 -0.00079 0.00000 -0.02369 -0.02383 0.48437 D86 -1.20951 -0.00071 0.00000 -0.02210 -0.02219 -1.23170 D87 -0.05718 -0.00152 0.00000 -0.02048 -0.02051 -0.07769 D88 -2.08562 -0.00575 0.00000 -0.05533 -0.05565 -2.14127 D89 1.98686 0.00038 0.00000 -0.00159 -0.00168 1.98518 D90 0.05732 0.00152 0.00000 0.02044 0.02048 0.07780 D91 2.08575 0.00575 0.00000 0.05530 0.05562 2.14137 D92 -1.98669 -0.00038 0.00000 0.00154 0.00163 -1.98506 D93 -1.56442 -0.00246 0.00000 -0.00748 -0.00743 -1.57185 D94 -0.45623 -0.00258 0.00000 -0.01375 -0.01390 -0.47012 D95 0.45645 0.00257 0.00000 0.01371 0.01386 0.47030 D96 1.56464 0.00245 0.00000 0.00744 0.00739 1.57203 D97 2.58763 0.00006 0.00000 0.00311 0.00321 2.59083 D98 -2.58736 -0.00006 0.00000 -0.00316 -0.00326 -2.59062 Item Value Threshold Converged? Maximum Force 0.015334 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121703 0.001800 NO RMS Displacement 0.031915 0.001200 NO Predicted change in Energy=-4.919891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072690 -0.701928 -0.678189 2 6 0 -1.135615 -1.360177 0.107220 3 6 0 -1.134691 1.360242 0.108295 4 6 0 -2.072299 0.703241 -0.677583 5 1 0 -2.657047 -1.245276 -1.416711 6 1 0 -2.656384 1.247568 -1.415591 7 6 0 0.689425 -0.695532 -1.003747 8 1 0 0.418904 -1.382221 -1.785923 9 6 0 0.689515 0.696324 -1.003055 10 1 0 0.419444 1.383642 -1.784860 11 1 0 -0.998506 2.436089 0.007227 12 1 0 -0.999825 -2.435960 0.005058 13 6 0 -0.709742 0.775303 1.436142 14 1 0 0.276039 1.169043 1.725022 15 1 0 -1.412594 1.141222 2.202583 16 6 0 -0.710161 -0.776611 1.435484 17 1 0 0.275451 -1.171143 1.723870 18 1 0 -1.413090 -1.142791 2.201735 19 8 0 1.746584 -1.153805 -0.211264 20 8 0 1.746937 1.153594 -0.210260 21 6 0 2.384084 -0.000436 0.350389 22 1 0 3.445328 -0.000482 0.067142 23 1 0 2.236825 -0.000894 1.437276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388621 0.000000 3 C 2.398113 2.720420 0.000000 4 C 1.405169 2.398122 1.388655 0.000000 5 H 1.087251 2.156461 3.381114 2.164476 0.000000 6 H 2.164485 3.381128 2.156495 1.087246 2.492844 7 C 2.781242 2.237582 2.964835 3.112888 3.416377 8 H 2.810323 2.449695 3.677340 3.432735 3.101056 9 C 3.112944 2.965301 2.236876 2.780935 3.891067 10 H 3.432937 3.677869 2.449474 2.810302 4.063440 11 H 3.386860 3.800057 1.089132 2.150526 4.281449 12 H 2.150520 1.089121 3.800000 3.386855 2.487075 13 C 2.917230 2.551015 1.511924 2.515867 4.001688 14 H 3.846100 3.317681 2.154187 3.391780 4.929748 15 H 3.483070 3.274792 2.123969 2.987038 4.510357 16 C 2.515885 1.511901 2.551039 2.917265 3.484971 17 H 3.391728 2.154159 3.317604 3.846067 4.297475 18 H 2.987205 2.123968 3.274931 3.483226 3.827673 19 O 3.874153 2.907076 3.837225 4.271995 4.566556 20 O 4.272174 3.837831 2.906538 3.873987 5.158021 21 C 4.627407 3.781046 3.780455 4.627228 5.485004 22 H 5.612136 4.778642 4.778058 5.611956 6.402368 23 H 4.851655 3.871699 3.871176 4.851493 5.800320 6 7 8 9 10 6 H 0.000000 7 C 3.890976 0.000000 8 H 4.063292 1.075418 0.000000 9 C 3.416006 1.391856 2.237513 0.000000 10 H 3.100903 2.237408 2.765864 1.075437 0.000000 11 H 2.487077 3.698409 4.450161 2.626189 2.515910 12 H 4.281450 2.626850 2.516102 3.698833 4.450561 13 C 3.484943 3.173969 4.038621 2.813154 3.466986 14 H 4.297525 3.330722 4.342361 2.799433 3.519359 15 H 3.827468 4.251200 5.062641 3.859133 4.394865 16 C 4.001714 2.813408 3.466845 3.174130 4.038975 17 H 4.929710 2.799550 3.519060 3.330916 4.342678 18 H 4.510503 3.859498 4.394877 4.251349 5.063002 19 O 5.157821 1.398437 2.072307 2.273170 3.267437 20 O 4.566278 2.273153 3.267529 1.398485 2.072324 21 C 5.484754 2.277875 3.214824 2.277905 3.214774 22 H 6.402110 3.037252 3.808188 3.037328 3.808108 23 H 5.800087 2.972467 3.949926 2.972456 3.949934 11 12 13 14 15 11 H 0.000000 12 H 4.872050 0.000000 13 C 2.209840 3.527657 0.000000 14 H 2.486099 4.193108 1.100112 0.000000 15 H 2.582196 4.218498 1.102420 1.755084 0.000000 16 C 3.527677 2.209856 1.551914 2.200453 2.181728 17 H 4.193084 2.486042 2.200465 2.340187 2.902704 18 H 4.218545 2.582337 2.181723 2.902583 2.284012 19 O 4.524444 3.038663 3.531139 3.362637 4.590665 20 O 3.038017 4.525037 2.981445 2.430862 3.975499 21 C 4.182862 4.183524 3.369331 2.775095 4.375930 22 H 5.068345 5.069003 4.443040 3.763076 5.427982 23 H 4.295497 4.296126 3.047087 2.301354 3.899792 16 17 18 19 20 16 C 0.000000 17 H 1.100115 0.000000 18 H 1.102423 1.755087 0.000000 19 O 2.981551 2.430901 3.975704 0.000000 20 O 3.531500 3.363114 4.590955 2.307400 0.000000 21 C 3.369604 2.775489 4.376184 1.432523 1.432505 22 H 4.443290 3.763418 5.428221 2.072052 2.072046 23 H 3.047370 2.301870 3.900026 2.070562 2.070557 21 22 23 21 C 0.000000 22 H 1.098393 0.000000 23 H 1.096818 1.826950 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 -2.068160 -0.702039 -0.708541 2 6 0 -1.142469 -1.360208 0.090320 3 6 0 -1.141656 1.360212 0.091242 4 6 0 -2.067828 0.703130 -0.708015 5 1 0 -2.641804 -1.245453 -1.455367 6 1 0 -2.641245 1.247391 -1.454389 7 6 0 0.698356 -0.695564 -0.994294 8 1 0 0.439150 -1.382310 -1.780242 9 6 0 0.698387 0.696292 -0.993685 10 1 0 0.439577 1.383553 -1.779340 11 1 0 -1.004067 2.436057 -0.007919 12 1 0 -1.005184 -2.435992 -0.009811 13 6 0 -0.735850 0.775368 1.425106 14 1 0 0.245656 1.169161 1.728126 15 1 0 -1.449677 1.141308 2.181325 16 6 0 -0.736205 -0.776546 1.424537 17 1 0 0.245166 -1.171025 1.727109 18 1 0 -1.450082 -1.142705 2.180609 19 8 0 1.744010 -1.153751 -0.186643 20 8 0 1.744267 1.153648 -0.185774 21 6 0 2.373317 -0.000325 0.384061 22 1 0 3.438529 -0.000350 0.116125 23 1 0 2.210422 -0.000723 1.468715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063126 1.0592368 0.9899894 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3022832170 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Exo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000031 0.006235 -0.000017 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813034 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008260359 0.006053365 0.001193998 2 6 0.008654859 0.000588711 -0.003673534 3 6 0.008641168 -0.000583814 -0.003672579 4 6 -0.008265986 -0.006044489 0.001196999 5 1 0.000581920 -0.000239919 -0.001145227 6 1 0.000581665 0.000240559 -0.001147130 7 6 -0.000819464 -0.009565016 0.009126739 8 1 0.001633989 0.002791719 -0.004255894 9 6 -0.000815045 0.009551459 0.009118771 10 1 0.001634097 -0.002788070 -0.004249348 11 1 -0.002387360 0.000223572 0.000481775 12 1 -0.002391383 -0.000229002 0.000483534 13 6 -0.000204277 0.002874677 0.004858227 14 1 -0.003326398 0.000543359 -0.001798255 15 1 0.001506006 -0.000582647 -0.001409482 16 6 -0.000205900 -0.002879562 0.004855025 17 1 -0.003325017 -0.000537530 -0.001798479 18 1 0.001507345 0.000582093 -0.001407645 19 8 0.004068979 0.005747644 -0.001397134 20 8 0.004060567 -0.005747274 -0.001402961 21 6 -0.007251552 0.000004277 -0.007836578 22 1 0.000424314 -0.000001629 0.003741443 23 1 0.003957833 -0.000002484 0.000137735 ------------------------------------------------------------------- Cartesian Forces: Max 0.009565016 RMS 0.004103544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005759448 RMS 0.001409336 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16922 0.18899 0.23091 0.23912 0.25534 Eigenvalues --- 0.26075 0.27577 0.28270 0.29836 0.30386 Eigenvalues --- 0.31002 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40714 0.40995 0.43289 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55592 -0.55566 0.18264 -0.18264 0.14313 D63 R13 D54 D56 D34 1 -0.14308 0.13456 -0.11438 0.11437 -0.11014 RFO step: Lambda0=7.673799128D-04 Lambda=-3.69077282D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752862 RMS(Int)= 0.00035361 Iteration 2 RMS(Cart)= 0.00034746 RMS(Int)= 0.00016666 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62411 0.00576 0.00000 -0.00472 -0.00484 2.61927 R2 2.65538 -0.00454 0.00000 0.00383 0.00356 2.65895 R3 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R4 4.22842 0.00083 0.00000 0.12797 0.12810 4.35652 R5 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R6 2.85708 0.00125 0.00000 0.00510 0.00515 2.86223 R7 2.62418 0.00575 0.00000 -0.00477 -0.00490 2.61927 R8 4.22708 0.00084 0.00000 0.12876 0.12889 4.35597 R9 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R10 2.85712 0.00125 0.00000 0.00507 0.00512 2.86224 R11 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R12 2.03224 0.00090 0.00000 0.00292 0.00292 2.03517 R13 2.63023 0.00241 0.00000 -0.00819 -0.00776 2.62246 R14 2.64266 -0.00220 0.00000 -0.01142 -0.01142 2.63125 R15 2.03228 0.00090 0.00000 0.00289 0.00289 2.03517 R16 2.64275 -0.00220 0.00000 -0.01149 -0.01149 2.63126 R17 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R18 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R19 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R20 4.34893 0.00153 0.00000 0.07409 0.07409 4.42302 R21 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R22 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R23 4.34990 0.00153 0.00000 0.07370 0.07370 4.42360 R24 2.70708 -0.00402 0.00000 -0.01497 -0.01508 2.69200 R25 2.70704 -0.00402 0.00000 -0.01495 -0.01506 2.69198 R26 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R27 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 A1 2.06417 -0.00015 0.00000 0.00344 0.00332 2.06749 A2 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A3 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A4 1.69993 0.00292 0.00000 0.02270 0.02258 1.72251 A5 2.09360 -0.00069 0.00000 -0.01171 -0.01214 2.08146 A6 2.09883 -0.00030 0.00000 0.00091 0.00114 2.09997 A7 1.71645 0.00018 0.00000 0.01638 0.01660 1.73305 A8 1.66295 -0.00130 0.00000 -0.02528 -0.02525 1.63771 A9 2.01371 0.00020 0.00000 0.00480 0.00490 2.01862 A10 1.70019 0.00292 0.00000 0.02254 0.02241 1.72260 A11 2.09354 -0.00069 0.00000 -0.01166 -0.01208 2.08146 A12 2.09874 -0.00030 0.00000 0.00097 0.00120 2.09994 A13 1.71642 0.00018 0.00000 0.01631 0.01653 1.73295 A14 1.66323 -0.00130 0.00000 -0.02542 -0.02538 1.63785 A15 2.01365 0.00020 0.00000 0.00484 0.00495 2.01860 A16 2.06412 -0.00015 0.00000 0.00348 0.00335 2.06747 A17 2.09463 0.00001 0.00000 -0.00355 -0.00383 2.09080 A18 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A19 1.53707 0.00144 0.00000 0.00843 0.00794 1.54501 A20 1.87218 -0.00033 0.00000 -0.00647 -0.00645 1.86573 A21 1.81098 0.00234 0.00000 0.03142 0.03135 1.84233 A22 2.26388 -0.00235 0.00000 -0.03661 -0.03643 2.22745 A23 1.97477 0.00161 0.00000 0.02147 0.02097 1.99575 A24 1.90432 -0.00096 0.00000 -0.00066 -0.00090 1.90342 A25 1.87235 -0.00033 0.00000 -0.00659 -0.00657 1.86578 A26 1.53748 0.00144 0.00000 0.00815 0.00766 1.54514 A27 1.81103 0.00234 0.00000 0.03133 0.03125 1.84228 A28 2.26364 -0.00235 0.00000 -0.03642 -0.03624 2.22740 A29 1.90425 -0.00096 0.00000 -0.00060 -0.00084 1.90341 A30 1.97471 0.00161 0.00000 0.02149 0.02101 1.99572 A31 1.92198 -0.00001 0.00000 -0.00740 -0.00715 1.91482 A32 1.87861 0.00009 0.00000 -0.00033 -0.00037 1.87825 A33 1.96756 -0.00039 0.00000 -0.00012 -0.00030 1.96726 A34 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A35 1.93720 0.00030 0.00000 0.01025 0.01012 1.94732 A36 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90710 A37 2.15159 0.00000 0.00000 0.00505 0.00488 2.15646 A38 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A39 1.92196 -0.00001 0.00000 -0.00741 -0.00716 1.91480 A40 1.87864 0.00009 0.00000 -0.00033 -0.00036 1.87827 A41 1.93722 0.00030 0.00000 0.01026 0.01012 1.94733 A42 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A43 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A44 2.15128 0.00000 0.00000 0.00517 0.00500 2.15628 A45 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86683 A46 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86684 A47 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A48 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A49 1.90545 -0.00011 0.00000 0.01091 0.01096 1.91640 A50 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A51 1.90546 -0.00011 0.00000 0.01089 0.01093 1.91640 A52 1.96628 -0.00221 0.00000 -0.04333 -0.04329 1.92299 A53 1.06660 -0.00019 0.00000 -0.00783 -0.00791 1.05869 A54 1.81119 -0.00015 0.00000 -0.00278 -0.00277 1.80842 A55 1.81109 -0.00015 0.00000 -0.00278 -0.00277 1.80833 D1 -1.14842 0.00144 0.00000 0.00812 0.00824 -1.14018 D2 -2.96544 -0.00042 0.00000 -0.02229 -0.02201 -2.98745 D3 0.60660 0.00163 0.00000 -0.00754 -0.00742 0.59918 D4 1.78807 0.00026 0.00000 -0.02889 -0.02888 1.75919 D5 -0.02896 -0.00160 0.00000 -0.05931 -0.05913 -0.08808 D6 -2.74010 0.00045 0.00000 -0.04455 -0.04454 -2.78464 D7 0.00015 0.00000 0.00000 -0.00010 -0.00010 0.00005 D8 2.93792 -0.00119 0.00000 -0.03721 -0.03737 2.90055 D9 -2.93772 0.00118 0.00000 0.03705 0.03721 -2.90051 D10 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D11 -1.29058 0.00100 0.00000 0.02571 0.02575 -1.26483 D12 0.99965 -0.00104 0.00000 -0.01176 -0.01162 0.98803 D13 3.01393 -0.00118 0.00000 -0.00074 -0.00082 3.01310 D14 0.83638 0.00107 0.00000 0.02329 0.02352 0.85991 D15 3.12661 -0.00097 0.00000 -0.01418 -0.01385 3.11276 D16 -1.14229 -0.00111 0.00000 -0.00316 -0.00305 -1.14535 D17 2.87234 0.00103 0.00000 0.02579 0.02593 2.89827 D18 -1.12061 -0.00101 0.00000 -0.01168 -0.01144 -1.13206 D19 0.89366 -0.00115 0.00000 -0.00066 -0.00065 0.89302 D20 -0.57564 -0.00147 0.00000 0.00830 0.00818 -0.56746 D21 -2.74953 -0.00157 0.00000 0.00061 0.00062 -2.74890 D22 1.53147 -0.00147 0.00000 0.00509 0.00504 1.53651 D23 1.20021 0.00110 0.00000 0.01968 0.01946 1.21967 D24 -0.97367 0.00100 0.00000 0.01199 0.01191 -0.96177 D25 -2.97586 0.00111 0.00000 0.01647 0.01633 -2.95953 D26 2.97763 0.00069 0.00000 0.02627 0.02626 3.00389 D27 0.80375 0.00059 0.00000 0.01858 0.01870 0.82245 D28 -1.19844 0.00070 0.00000 0.02306 0.02312 -1.17531 D29 1.14859 -0.00144 0.00000 -0.00819 -0.00831 1.14028 D30 -1.78780 -0.00026 0.00000 0.02879 0.02877 -1.75903 D31 2.96573 0.00042 0.00000 0.02205 0.02176 2.98750 D32 0.02934 0.00160 0.00000 0.05903 0.05885 0.08819 D33 -0.60688 -0.00163 0.00000 0.00772 0.00759 -0.59929 D34 2.73991 -0.00045 0.00000 0.04470 0.04468 2.78459 D35 -0.99980 0.00104 0.00000 0.01176 0.01162 -0.98818 D36 1.29037 -0.00100 0.00000 -0.02564 -0.02569 1.26468 D37 -3.01409 0.00118 0.00000 0.00077 0.00085 -3.01324 D38 -3.12677 0.00097 0.00000 0.01418 0.01385 -3.11291 D39 -0.83659 -0.00107 0.00000 -0.02322 -0.02346 -0.86005 D40 1.14213 0.00111 0.00000 0.00319 0.00308 1.14521 D41 1.12047 0.00101 0.00000 0.01167 0.01144 1.13191 D42 -2.87254 -0.00103 0.00000 -0.02573 -0.02587 -2.89841 D43 -0.89382 0.00115 0.00000 0.00068 0.00067 -0.89315 D44 2.74982 0.00157 0.00000 -0.00075 -0.00077 2.74905 D45 -1.53118 0.00147 0.00000 -0.00523 -0.00518 -1.53636 D46 0.57594 0.00147 0.00000 -0.00845 -0.00833 0.56761 D47 0.97351 -0.00100 0.00000 -0.01187 -0.01178 0.96173 D48 2.97570 -0.00111 0.00000 -0.01635 -0.01620 2.95950 D49 -1.20037 -0.00110 0.00000 -0.01957 -0.01935 -1.21972 D50 -0.80401 -0.00059 0.00000 -0.01832 -0.01844 -0.82245 D51 1.19818 -0.00070 0.00000 -0.02280 -0.02286 1.17532 D52 -2.97789 -0.00069 0.00000 -0.02602 -0.02601 -3.00390 D53 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D54 -1.78523 -0.00053 0.00000 0.01287 0.01283 -1.77240 D55 1.95142 0.00209 0.00000 0.03276 0.03258 1.98400 D56 1.78476 0.00053 0.00000 -0.01245 -0.01242 1.77235 D57 -0.00054 0.00000 0.00000 0.00041 0.00041 -0.00013 D58 -2.54707 0.00262 0.00000 0.02031 0.02017 -2.52691 D59 -1.95117 -0.00209 0.00000 -0.03290 -0.03272 -1.98389 D60 2.54672 -0.00262 0.00000 -0.02004 -0.01990 2.52682 D61 0.00018 0.00000 0.00000 -0.00014 -0.00014 0.00004 D62 -1.94278 0.00021 0.00000 0.01924 0.01917 -1.92361 D63 2.70262 -0.00289 0.00000 -0.01008 -0.01060 2.69202 D64 0.04860 0.00057 0.00000 0.02695 0.02697 0.07557 D65 1.94268 -0.00021 0.00000 -0.01917 -0.01909 1.92358 D66 -0.04888 -0.00057 0.00000 -0.02673 -0.02675 -0.07563 D67 -2.70226 0.00289 0.00000 0.00981 0.01032 -2.69193 D68 -1.74698 -0.00017 0.00000 -0.02743 -0.02747 -1.77445 D69 2.51224 -0.00020 0.00000 -0.02320 -0.02331 2.48893 D70 0.44427 -0.00046 0.00000 -0.02559 -0.02581 0.41845 D71 -0.00015 0.00000 0.00000 0.00007 0.00007 -0.00007 D72 2.16536 -0.00007 0.00000 -0.00193 -0.00184 2.16352 D73 -2.08966 0.00004 0.00000 0.00216 0.00220 -2.08745 D74 -2.16566 0.00007 0.00000 0.00206 0.00197 -2.16369 D75 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00010 D76 2.02801 0.00011 0.00000 0.00414 0.00410 2.03211 D77 2.08935 -0.00004 0.00000 -0.00202 -0.00207 2.08728 D78 -2.02834 -0.00011 0.00000 -0.00403 -0.00398 -2.03232 D79 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00010 D80 -0.48460 0.00060 0.00000 0.03154 0.03153 -0.45307 D81 1.23132 0.00048 0.00000 0.02848 0.02848 1.25980 D82 1.74743 0.00017 0.00000 0.02723 0.02727 1.77470 D83 -0.44381 0.00046 0.00000 0.02540 0.02563 -0.41817 D84 -2.51177 0.00020 0.00000 0.02301 0.02312 -2.48865 D85 0.48437 -0.00060 0.00000 -0.03145 -0.03144 0.45293 D86 -1.23170 -0.00048 0.00000 -0.02838 -0.02838 -1.26009 D87 -0.07769 -0.00102 0.00000 -0.04310 -0.04327 -0.12096 D88 -2.14127 -0.00278 0.00000 -0.06255 -0.06262 -2.20389 D89 1.98518 -0.00028 0.00000 -0.02244 -0.02246 1.96272 D90 0.07780 0.00102 0.00000 0.04301 0.04318 0.12098 D91 2.14137 0.00278 0.00000 0.06247 0.06254 2.20391 D92 -1.98506 0.00028 0.00000 0.02234 0.02236 -1.96270 D93 -1.57185 -0.00082 0.00000 -0.00370 -0.00367 -1.57552 D94 -0.47012 -0.00106 0.00000 -0.01268 -0.01272 -0.48284 D95 0.47030 0.00106 0.00000 0.01261 0.01265 0.48295 D96 1.57203 0.00081 0.00000 0.00362 0.00359 1.57563 D97 2.59083 0.00012 0.00000 0.00444 0.00448 2.59531 D98 -2.59062 -0.00012 0.00000 -0.00454 -0.00458 -2.59520 Item Value Threshold Converged? Maximum Force 0.005759 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117922 0.001800 NO RMS Displacement 0.027487 0.001200 NO Predicted change in Energy=-1.624684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111741 -0.702853 -0.658830 2 6 0 -1.170347 -1.363911 0.114434 3 6 0 -1.169644 1.364089 0.115624 4 6 0 -2.111404 0.704200 -0.658197 5 1 0 -2.677381 -1.243117 -1.415449 6 1 0 -2.676779 1.245415 -1.414334 7 6 0 0.731338 -0.693550 -1.003128 8 1 0 0.454878 -1.350611 -1.810404 9 6 0 0.731520 0.694198 -1.002511 10 1 0 0.455322 1.352006 -1.809270 11 1 0 -1.060907 2.443121 0.016506 12 1 0 -1.062104 -2.442900 0.014305 13 6 0 -0.721004 0.778515 1.438474 14 1 0 0.262185 1.181031 1.706318 15 1 0 -1.410529 1.140938 2.213510 16 6 0 -0.721349 -0.779739 1.437776 17 1 0 0.261684 -1.182945 1.705156 18 1 0 -1.410957 -1.142550 2.212558 19 8 0 1.797653 -1.148680 -0.232029 20 8 0 1.797994 1.148352 -0.231039 21 6 0 2.415259 -0.000498 0.342047 22 1 0 3.488919 -0.000560 0.109483 23 1 0 2.263286 -0.000939 1.429258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386058 0.000000 3 C 2.399911 2.728000 0.000000 4 C 1.407054 2.399923 1.386060 0.000000 5 H 1.088259 2.150880 3.378606 2.164672 0.000000 6 H 2.164672 3.378617 2.150886 1.088258 2.488533 7 C 2.863866 2.305371 3.016491 3.186513 3.477269 8 H 2.886736 2.519233 3.703815 3.483623 3.158891 9 C 3.186534 3.016699 2.305082 2.863716 3.942628 10 H 3.483644 3.704003 2.519103 2.886642 4.087002 11 H 3.384891 3.809864 1.089018 2.140704 4.272217 12 H 2.140703 1.089018 3.809854 3.384897 2.468359 13 C 2.920151 2.558315 1.514631 2.516895 4.007404 14 H 3.844277 3.326105 2.148011 3.384113 4.925746 15 H 3.484480 3.276901 2.123428 2.988087 4.523050 16 C 2.516914 1.514626 2.558330 2.920176 3.490226 17 H 3.384090 2.147990 3.326063 3.844255 4.287179 18 H 2.988193 2.123445 3.276981 3.484587 3.844006 19 O 3.957813 2.995895 3.903809 4.346897 4.629831 20 O 4.346952 3.904083 2.995595 3.957666 5.210655 21 C 4.689220 3.842821 3.842512 4.689112 5.528823 22 H 5.696570 4.854638 4.854330 5.696458 6.472451 23 H 4.898332 3.921262 3.920963 4.898225 5.834857 6 7 8 9 10 6 H 0.000000 7 C 3.942580 0.000000 8 H 4.086991 1.076965 0.000000 9 C 3.477059 1.387748 2.215957 0.000000 10 H 3.158701 2.215931 2.702617 1.076966 0.000000 11 H 2.468369 3.753732 4.475222 2.703687 2.612076 12 H 4.272219 2.704040 2.612258 3.753982 4.475413 13 C 3.490210 3.199639 4.058458 2.841715 3.501496 14 H 4.287204 3.327951 4.337473 2.791959 3.525038 15 H 3.843898 4.277815 5.087184 3.889825 4.439449 16 C 4.007429 2.841785 3.501439 3.199737 4.058596 17 H 4.925720 2.791932 3.524854 3.328043 4.337587 18 H 4.523166 3.889944 4.439465 4.277911 5.087328 19 O 5.210574 1.392395 2.082087 2.264174 3.246995 20 O 4.629600 2.264173 3.247024 1.392405 2.082079 21 C 5.528655 2.263936 3.209197 2.263939 3.209172 22 H 6.472272 3.053259 3.835884 3.053272 3.835852 23 H 5.834695 2.956870 3.948084 2.956861 3.948070 11 12 13 14 15 11 H 0.000000 12 H 4.886022 0.000000 13 C 2.215500 3.538660 0.000000 14 H 2.489761 4.213018 1.095637 0.000000 15 H 2.577740 4.219218 1.098853 1.748377 0.000000 16 C 3.538663 2.215511 1.558254 2.209994 2.183056 17 H 4.212973 2.489755 2.210004 2.363977 2.907775 18 H 4.219268 2.577775 2.183056 2.907699 2.283489 19 O 4.597192 3.148634 3.584451 3.397412 4.638475 20 O 3.148177 4.597547 3.044569 2.472474 4.033670 21 C 4.261571 4.262018 3.412500 2.809444 4.409298 22 H 5.165379 5.165839 4.482926 3.789176 5.452939 23 H 4.361142 4.361592 3.084416 2.340560 3.926303 16 17 18 19 20 16 C 0.000000 17 H 1.095637 0.000000 18 H 1.098853 1.748375 0.000000 19 O 3.044624 2.472460 4.033760 0.000000 20 O 3.584629 3.397653 4.638616 2.297033 0.000000 21 C 3.412645 2.809650 4.409424 1.424543 1.424536 22 H 4.483061 3.789361 5.453059 2.072485 2.072482 23 H 3.084582 2.340869 3.926436 2.072197 2.072186 21 22 23 21 C 0.000000 22 H 1.098559 0.000000 23 H 1.097781 1.801106 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 -2.103674 -0.703233 -0.716595 2 6 0 -1.183733 -1.363997 0.082314 3 6 0 -1.183338 1.364003 0.082836 4 6 0 -2.103497 0.703820 -0.716307 5 1 0 -2.648337 -1.243747 -1.488278 6 1 0 -2.648017 1.244786 -1.487773 7 6 0 0.747763 -0.693709 -0.982943 8 1 0 0.493570 -1.351001 -1.797319 9 6 0 0.747788 0.694039 -0.982671 10 1 0 0.493710 1.351616 -1.796854 11 1 0 -1.072038 2.443022 -0.013540 12 1 0 -1.072681 -2.442999 -0.014543 13 6 0 -0.771017 0.778806 1.417618 14 1 0 0.204431 1.181496 1.712173 15 1 0 -1.481535 1.141349 2.173398 16 6 0 -0.771185 -0.779447 1.417303 17 1 0 0.204201 -1.182481 1.711593 18 1 0 -1.481706 -1.142140 2.173010 19 8 0 1.792617 -1.148533 -0.182830 20 8 0 1.792698 1.148500 -0.182410 21 6 0 2.394162 -0.000141 0.407647 22 1 0 3.473785 -0.000145 0.204559 23 1 0 2.212486 -0.000328 1.490291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097593 1.0248004 0.9593864 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1175259084 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Exo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000097 0.005303 -0.000030 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546643 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001318267 0.000250713 0.000000519 2 6 0.000989067 -0.000056178 -0.000514713 3 6 0.000991235 0.000060739 -0.000511671 4 6 -0.001323687 -0.000251671 -0.000003548 5 1 -0.000001659 0.000008920 -0.000053608 6 1 -0.000001867 -0.000008951 -0.000053391 7 6 -0.000532531 -0.001381325 0.001107491 8 1 0.000290434 0.000357205 -0.000551565 9 6 -0.000534379 0.001378118 0.001109631 10 1 0.000289625 -0.000356195 -0.000552682 11 1 -0.000296777 0.000081868 0.000328593 12 1 -0.000295829 -0.000081783 0.000328461 13 6 -0.000470058 -0.000036616 0.000449116 14 1 -0.000233737 0.000224696 -0.000409873 15 1 0.000005118 -0.000013040 0.000041874 16 6 -0.000470495 0.000035218 0.000446416 17 1 -0.000231839 -0.000222150 -0.000408821 18 1 0.000004448 0.000012415 0.000041614 19 8 0.001351699 0.000041664 -0.000355861 20 8 0.001352924 -0.000041451 -0.000357372 21 6 0.000132004 -0.000000242 -0.000641179 22 1 0.000049550 -0.000000269 0.000215516 23 1 0.000255022 -0.000001686 0.000345051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381325 RMS 0.000543177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014896 RMS 0.000249016 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06222 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23043 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40978 0.43200 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.55816 0.55802 -0.17999 0.17995 0.14543 D67 R13 D56 D54 D3 1 -0.14541 -0.13256 -0.11201 0.11197 -0.10536 RFO step: Lambda0=3.122228096D-06 Lambda=-2.23935205D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856681 RMS(Int)= 0.00007639 Iteration 2 RMS(Cart)= 0.00006834 RMS(Int)= 0.00004336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R2 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 4.35652 0.00064 0.00000 0.02312 0.02314 4.37966 R5 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R6 2.86223 0.00009 0.00000 0.00075 0.00072 2.86294 R7 2.61927 0.00101 0.00000 0.00045 0.00045 2.61973 R8 4.35597 0.00064 0.00000 0.02372 0.02375 4.37972 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R13 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R14 2.63125 0.00053 0.00000 0.00105 0.00112 2.63236 R15 2.03517 0.00012 0.00000 0.00057 0.00057 2.03575 R16 2.63126 0.00053 0.00000 0.00101 0.00108 2.63234 R17 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R18 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R19 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R20 4.42302 0.00052 0.00000 0.00028 0.00026 4.42328 R21 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R22 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R23 4.42360 0.00052 0.00000 -0.00020 -0.00021 4.42339 R24 2.69200 -0.00013 0.00000 0.00078 0.00075 2.69275 R25 2.69198 -0.00013 0.00000 0.00080 0.00077 2.69275 R26 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R27 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 A1 2.06749 -0.00010 0.00000 0.00025 0.00025 2.06773 A2 2.09916 0.00007 0.00000 0.00010 0.00010 2.09926 A3 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A4 1.72251 0.00058 0.00000 0.00445 0.00447 1.72698 A5 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08076 A6 2.09997 -0.00011 0.00000 -0.00064 -0.00064 2.09933 A7 1.73305 0.00002 0.00000 0.00627 0.00627 1.73932 A8 1.63771 -0.00025 0.00000 -0.00354 -0.00356 1.63414 A9 2.01862 0.00000 0.00000 -0.00184 -0.00183 2.01679 A10 1.72260 0.00058 0.00000 0.00433 0.00435 1.72695 A11 2.08146 -0.00005 0.00000 -0.00066 -0.00069 2.08077 A12 2.09994 -0.00011 0.00000 -0.00059 -0.00059 2.09935 A13 1.73295 0.00002 0.00000 0.00631 0.00631 1.73926 A14 1.63785 -0.00025 0.00000 -0.00369 -0.00370 1.63414 A15 2.01860 0.00000 0.00000 -0.00181 -0.00180 2.01680 A16 2.06747 -0.00011 0.00000 0.00028 0.00027 2.06774 A17 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A18 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A19 1.54501 0.00016 0.00000 0.00006 0.00002 1.54503 A20 1.86573 -0.00010 0.00000 -0.00140 -0.00141 1.86432 A21 1.84233 0.00054 0.00000 0.01948 0.01952 1.86185 A22 2.22745 -0.00024 0.00000 -0.00799 -0.00799 2.21947 A23 1.99575 0.00010 0.00000 -0.00081 -0.00088 1.99487 A24 1.90342 -0.00017 0.00000 -0.00082 -0.00093 1.90249 A25 1.86578 -0.00010 0.00000 -0.00148 -0.00149 1.86429 A26 1.54514 0.00016 0.00000 -0.00013 -0.00017 1.54497 A27 1.84228 0.00054 0.00000 0.01948 0.01952 1.86180 A28 2.22740 -0.00024 0.00000 -0.00790 -0.00790 2.21950 A29 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A30 1.99572 0.00010 0.00000 -0.00076 -0.00082 1.99490 A31 1.91482 0.00000 0.00000 -0.00493 -0.00496 1.90986 A32 1.87825 -0.00003 0.00000 0.00160 0.00162 1.87986 A33 1.96726 0.00007 0.00000 0.00049 0.00050 1.96775 A34 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A35 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A36 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A37 2.15646 0.00021 0.00000 -0.00164 -0.00167 2.15479 A38 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A39 1.91480 0.00000 0.00000 -0.00491 -0.00493 1.90987 A40 1.87827 -0.00003 0.00000 0.00157 0.00159 1.87986 A41 1.94733 -0.00006 0.00000 0.00252 0.00252 1.94986 A42 1.90710 0.00000 0.00000 0.00004 0.00003 1.90712 A43 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A44 2.15628 0.00021 0.00000 -0.00150 -0.00152 2.15475 A45 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86547 A46 1.86684 -0.00004 0.00000 -0.00116 -0.00137 1.86546 A47 1.87553 0.00038 0.00000 -0.00165 -0.00189 1.87364 A48 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A49 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91911 A50 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A51 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A52 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A53 1.05869 -0.00018 0.00000 0.00259 0.00258 1.06128 A54 1.80842 0.00013 0.00000 0.01423 0.01419 1.82260 A55 1.80833 0.00013 0.00000 0.01431 0.01427 1.82260 D1 -1.14018 0.00022 0.00000 0.00126 0.00126 -1.13891 D2 -2.98745 -0.00015 0.00000 -0.00878 -0.00877 -2.99622 D3 0.59918 0.00025 0.00000 -0.00035 -0.00036 0.59882 D4 1.75919 0.00012 0.00000 -0.00020 -0.00020 1.75900 D5 -0.08808 -0.00025 0.00000 -0.01023 -0.01023 -0.09831 D6 -2.78464 0.00015 0.00000 -0.00181 -0.00182 -2.78646 D7 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00003 D8 2.90055 -0.00009 0.00000 -0.00134 -0.00134 2.89921 D9 -2.90051 0.00009 0.00000 0.00126 0.00126 -2.89924 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.26483 0.00010 0.00000 0.00707 0.00707 -1.25776 D12 0.98803 -0.00011 0.00000 -0.00172 -0.00173 0.98630 D13 3.01310 -0.00010 0.00000 0.00593 0.00592 3.01902 D14 0.85991 0.00022 0.00000 0.00941 0.00943 0.86934 D15 3.11276 0.00001 0.00000 0.00061 0.00063 3.11340 D16 -1.14535 0.00002 0.00000 0.00827 0.00828 -1.13707 D17 2.89827 0.00017 0.00000 0.00774 0.00776 2.90603 D18 -1.13206 -0.00004 0.00000 -0.00105 -0.00105 -1.13310 D19 0.89302 -0.00003 0.00000 0.00660 0.00660 0.89962 D20 -0.56746 -0.00029 0.00000 0.00027 0.00028 -0.56719 D21 -2.74890 -0.00025 0.00000 0.00035 0.00036 -2.74854 D22 1.53651 -0.00027 0.00000 0.00169 0.00169 1.53821 D23 1.21967 0.00022 0.00000 0.00320 0.00322 1.22289 D24 -0.96177 0.00025 0.00000 0.00328 0.00330 -0.95847 D25 -2.95953 0.00023 0.00000 0.00462 0.00463 -2.95490 D26 3.00389 0.00011 0.00000 0.00813 0.00813 3.01203 D27 0.82245 0.00014 0.00000 0.00821 0.00822 0.83067 D28 -1.17531 0.00012 0.00000 0.00955 0.00955 -1.16576 D29 1.14028 -0.00022 0.00000 -0.00132 -0.00133 1.13895 D30 -1.75903 -0.00012 0.00000 0.00005 0.00004 -1.75898 D31 2.98750 0.00015 0.00000 0.00869 0.00869 2.99619 D32 0.08819 0.00025 0.00000 0.01006 0.01006 0.09825 D33 -0.59929 -0.00025 0.00000 0.00052 0.00052 -0.59877 D34 2.78459 -0.00015 0.00000 0.00189 0.00189 2.78648 D35 -0.98818 0.00011 0.00000 0.00184 0.00184 -0.98634 D36 1.26468 -0.00010 0.00000 -0.00696 -0.00696 1.25772 D37 -3.01324 0.00010 0.00000 -0.00582 -0.00581 -3.01905 D38 -3.11291 -0.00001 0.00000 -0.00049 -0.00051 -3.11342 D39 -0.86005 -0.00022 0.00000 -0.00928 -0.00931 -0.86936 D40 1.14521 -0.00002 0.00000 -0.00815 -0.00815 1.13705 D41 1.13191 0.00004 0.00000 0.00117 0.00116 1.13307 D42 -2.89841 -0.00017 0.00000 -0.00763 -0.00764 -2.90605 D43 -0.89315 0.00003 0.00000 -0.00649 -0.00649 -0.89964 D44 2.74905 0.00025 0.00000 -0.00054 -0.00055 2.74850 D45 -1.53636 0.00027 0.00000 -0.00188 -0.00188 -1.53825 D46 0.56761 0.00029 0.00000 -0.00046 -0.00046 0.56715 D47 0.96173 -0.00025 0.00000 -0.00326 -0.00327 0.95845 D48 2.95950 -0.00023 0.00000 -0.00460 -0.00461 2.95489 D49 -1.21972 -0.00022 0.00000 -0.00317 -0.00318 -1.22290 D50 -0.82245 -0.00014 0.00000 -0.00817 -0.00817 -0.83062 D51 1.17532 -0.00012 0.00000 -0.00951 -0.00951 1.16581 D52 -3.00390 -0.00011 0.00000 -0.00808 -0.00808 -3.01198 D53 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D54 -1.77240 -0.00001 0.00000 0.00507 0.00509 -1.76732 D55 1.98400 0.00049 0.00000 0.02147 0.02148 2.00548 D56 1.77235 0.00001 0.00000 -0.00489 -0.00490 1.76744 D57 -0.00013 0.00000 0.00000 0.00023 0.00023 0.00011 D58 -2.52691 0.00050 0.00000 0.01663 0.01663 -2.51028 D59 -1.98389 -0.00049 0.00000 -0.02160 -0.02161 -2.00550 D60 2.52682 -0.00050 0.00000 -0.01648 -0.01647 2.51034 D61 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D62 -1.92361 0.00006 0.00000 0.01617 0.01611 -1.90750 D63 2.69202 -0.00041 0.00000 0.00698 0.00694 2.69896 D64 0.07557 0.00013 0.00000 0.02404 0.02405 0.09962 D65 1.92358 -0.00006 0.00000 -0.01612 -0.01607 1.90751 D66 -0.07563 -0.00013 0.00000 -0.02392 -0.02393 -0.09956 D67 -2.69193 0.00041 0.00000 -0.00713 -0.00710 -2.69903 D68 -1.77445 -0.00016 0.00000 -0.00500 -0.00497 -1.77941 D69 2.48893 -0.00013 0.00000 -0.00464 -0.00461 2.48431 D70 0.41845 -0.00011 0.00000 -0.00620 -0.00618 0.41228 D71 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 D72 2.16352 0.00000 0.00000 -0.00408 -0.00411 2.15941 D73 -2.08745 0.00000 0.00000 -0.00223 -0.00225 -2.08970 D74 -2.16369 0.00000 0.00000 0.00429 0.00432 -2.15937 D75 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D76 2.03211 0.00000 0.00000 0.00197 0.00198 2.03409 D77 2.08728 0.00000 0.00000 0.00245 0.00246 2.08974 D78 -2.03232 0.00000 0.00000 -0.00172 -0.00173 -2.03405 D79 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D80 -0.45307 0.00014 0.00000 0.00682 0.00679 -0.44628 D81 1.25980 0.00019 0.00000 0.01624 0.01626 1.27605 D82 1.77470 0.00015 0.00000 0.00474 0.00470 1.77941 D83 -0.41817 0.00011 0.00000 0.00591 0.00589 -0.41229 D84 -2.48865 0.00013 0.00000 0.00435 0.00433 -2.48432 D85 0.45293 -0.00014 0.00000 -0.00668 -0.00665 0.44628 D86 -1.26009 -0.00019 0.00000 -0.01596 -0.01597 -1.27606 D87 -0.12096 -0.00025 0.00000 -0.03841 -0.03843 -0.15939 D88 -2.20389 -0.00038 0.00000 -0.03705 -0.03699 -2.24088 D89 1.96272 -0.00043 0.00000 -0.03481 -0.03477 1.92795 D90 0.12098 0.00025 0.00000 0.03836 0.03838 0.15936 D91 2.20391 0.00038 0.00000 0.03701 0.03695 2.24086 D92 -1.96270 0.00043 0.00000 0.03476 0.03472 -1.92798 D93 -1.57552 -0.00002 0.00000 -0.00404 -0.00404 -1.57956 D94 -0.48284 -0.00017 0.00000 0.00286 0.00299 -0.47985 D95 0.48295 0.00017 0.00000 -0.00296 -0.00310 0.47985 D96 1.57563 0.00002 0.00000 0.00394 0.00394 1.57956 D97 2.59531 0.00007 0.00000 -0.00351 -0.00358 2.59173 D98 -2.59520 -0.00007 0.00000 0.00339 0.00346 -2.59174 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043382 0.001800 NO RMS Displacement 0.008553 0.001200 NO Predicted change in Energy=-1.122669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119176 -0.703362 -0.656430 2 6 0 -1.176886 -1.364797 0.115863 3 6 0 -1.176397 1.365067 0.117131 4 6 0 -2.118906 0.704690 -0.655787 5 1 0 -2.684812 -1.243068 -1.413528 6 1 0 -2.684332 1.245303 -1.412395 7 6 0 0.739799 -0.694117 -1.001213 8 1 0 0.460520 -1.344516 -1.813309 9 6 0 0.740059 0.694715 -1.000600 10 1 0 0.460945 1.345962 -1.812070 11 1 0 -1.074208 2.445251 0.023142 12 1 0 -1.075137 -2.444939 0.020911 13 6 0 -0.726246 0.778655 1.439520 14 1 0 0.257239 1.183745 1.701819 15 1 0 -1.413115 1.141088 2.217000 16 6 0 -0.726537 -0.779770 1.438802 17 1 0 0.256792 -1.185464 1.700747 18 1 0 -1.413555 -1.142666 2.215934 19 8 0 1.820567 -1.148267 -0.248817 20 8 0 1.820950 1.147822 -0.247774 21 6 0 2.426976 -0.000592 0.339032 22 1 0 3.504560 -0.000674 0.127784 23 1 0 2.256792 -0.001053 1.424496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386306 0.000000 3 C 2.401172 2.729864 0.000000 4 C 1.408052 2.401171 1.386299 0.000000 5 H 1.088313 2.151208 3.379438 2.165221 0.000000 6 H 2.165221 3.379437 2.151200 1.088313 2.488372 7 C 2.879705 2.317617 3.027002 3.201278 3.492752 8 H 2.899014 2.530457 3.707821 3.491782 3.172259 9 C 3.201296 3.027004 2.317649 2.879701 3.956672 10 H 3.491741 3.707779 2.530429 2.898940 4.093616 11 H 3.386376 3.812559 1.089071 2.140536 4.273379 12 H 2.140537 1.089071 3.812566 3.386375 2.468434 13 C 2.920554 2.559205 1.515000 2.516999 4.007895 14 H 3.843158 3.326716 2.144627 3.381400 4.924477 15 H 3.486707 3.278726 2.125006 2.990233 4.525721 16 C 2.516998 1.515005 2.559201 2.920551 3.490742 17 H 3.381409 2.144633 3.326722 3.843159 4.284281 18 H 2.990211 2.125006 3.278710 3.486692 3.846969 19 O 3.985683 3.027309 3.928429 4.372473 4.654458 20 O 4.372468 3.928423 3.027283 3.985638 5.232325 21 C 4.706627 3.859881 3.859866 4.706606 5.544871 22 H 5.721466 4.876157 4.876138 5.721441 6.498270 23 H 4.896181 3.919498 3.919473 4.896160 5.832361 6 7 8 9 10 6 H 0.000000 7 C 3.956653 0.000000 8 H 4.093653 1.077273 0.000000 9 C 3.492732 1.388832 2.212940 0.000000 10 H 3.172166 2.212955 2.690478 1.077270 0.000000 11 H 2.468429 3.767700 4.482219 2.721028 2.633085 12 H 4.273379 2.721049 2.633161 3.767738 4.482220 13 C 3.490742 3.205546 4.061671 2.848031 3.507719 14 H 4.284269 3.326501 4.334692 2.788428 3.523524 15 H 3.846994 4.284847 5.092360 3.897225 4.448312 16 C 4.007894 2.848008 3.507745 3.205572 4.061652 17 H 4.924479 2.788423 3.523548 3.326544 4.334706 18 H 4.525709 3.897199 4.448337 4.284870 5.092331 19 O 5.232324 1.392986 2.082278 2.264786 3.242454 20 O 4.654397 2.264795 3.242441 1.392975 2.082281 21 C 5.544838 2.263581 3.210242 2.263571 3.210253 22 H 6.498230 3.065844 3.852264 3.065825 3.852279 23 H 5.832329 2.943751 3.938892 2.943750 3.938893 11 12 13 14 15 11 H 0.000000 12 H 4.890191 0.000000 13 C 2.214666 3.539172 0.000000 14 H 2.486383 4.215214 1.095510 0.000000 15 H 2.574628 4.218606 1.098919 1.748518 0.000000 16 C 3.539171 2.214662 1.558425 2.211873 2.183272 17 H 4.215212 2.486395 2.211870 2.369210 2.909975 18 H 4.218606 2.574601 2.183274 2.909992 2.283755 19 O 4.622451 3.184213 3.612446 3.418663 4.666702 20 O 3.184126 4.622493 3.077573 2.499479 4.066243 21 C 4.282549 4.282619 3.429448 2.822694 4.424534 22 H 5.192168 5.192252 4.497524 3.798095 5.463695 23 H 4.363915 4.363987 3.083292 2.340698 3.924381 16 17 18 19 20 16 C 0.000000 17 H 1.095508 0.000000 18 H 1.098918 1.748516 0.000000 19 O 3.077595 2.499515 4.066273 0.000000 20 O 3.612456 3.418705 4.666713 2.296088 0.000000 21 C 3.429469 2.822745 4.424565 1.424940 1.424943 22 H 4.497548 3.798149 5.463732 2.072349 2.072348 23 H 3.083319 2.340757 3.924424 2.075179 2.075176 21 22 23 21 C 0.000000 22 H 1.098094 0.000000 23 H 1.098725 1.799552 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 -2.110589 -0.704004 -0.723642 2 6 0 -1.194046 -1.364930 0.079458 3 6 0 -1.194031 1.364934 0.079503 4 6 0 -2.110563 0.704048 -0.723629 5 1 0 -2.650989 -1.244147 -1.498650 6 1 0 -2.650941 1.244225 -1.498631 7 6 0 0.758160 -0.694419 -0.974420 8 1 0 0.505784 -1.345230 -1.794950 9 6 0 0.758179 0.694413 -0.974429 10 1 0 0.505742 1.345248 -1.794917 11 1 0 -1.088983 2.445094 -0.011571 12 1 0 -1.089065 -2.445097 -0.011614 13 6 0 -0.787427 0.779193 1.416218 14 1 0 0.186857 1.184571 1.710467 15 1 0 -1.499497 1.141856 2.170575 16 6 0 -0.787447 -0.779232 1.416198 17 1 0 0.186820 -1.184639 1.710455 18 1 0 -1.499541 -1.141898 2.170530 19 8 0 1.813726 -1.148044 -0.186757 20 8 0 1.813711 1.148044 -0.186743 21 6 0 2.400335 -0.000001 0.420155 22 1 0 3.484271 0.000009 0.244385 23 1 0 2.194621 -0.000005 1.499450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093583 1.0139468 0.9497359 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6375203233 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Exo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000101 0.002110 -0.000026 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665592 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042757 -0.000064703 0.000006861 2 6 -0.000354620 0.000046990 -0.000025041 3 6 -0.000350499 -0.000044868 -0.000027064 4 6 0.000037718 0.000063813 0.000006831 5 1 -0.000015827 -0.000007443 0.000024611 6 1 -0.000015949 0.000007149 0.000024751 7 6 0.000285965 0.000244002 0.000050661 8 1 -0.000052312 -0.000006667 0.000046941 9 6 0.000278803 -0.000244215 0.000055427 10 1 -0.000050200 0.000006497 0.000045275 11 1 0.000033628 -0.000005945 0.000012174 12 1 0.000035676 0.000006202 0.000010564 13 6 0.000000612 -0.000014098 0.000015967 14 1 0.000009107 -0.000089532 0.000076746 15 1 -0.000023492 -0.000003030 -0.000048410 16 6 0.000000255 0.000014161 0.000014614 17 1 0.000010299 0.000089003 0.000076835 18 1 -0.000023771 0.000003382 -0.000048209 19 8 0.000161911 0.000156714 0.000210219 20 8 0.000164406 -0.000157044 0.000208214 21 6 0.000090354 -0.000000083 -0.000598372 22 1 -0.000070150 -0.000000287 -0.000028768 23 1 -0.000194671 0.000000001 -0.000110824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598372 RMS 0.000132480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321556 RMS 0.000061754 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18874 0.22982 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35162 Eigenvalues --- 0.35183 0.36041 0.36144 0.38802 0.38924 Eigenvalues --- 0.40703 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56355 0.56319 0.17299 -0.17297 -0.14700 D63 R13 D56 D54 D33 1 0.14697 -0.13293 -0.11387 0.11387 0.10521 RFO step: Lambda0=2.376136995D-06 Lambda=-7.93899002D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186069 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62014 R2 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 4.37966 0.00024 0.00000 -0.00212 -0.00212 4.37754 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R6 2.86294 -0.00004 0.00000 0.00025 0.00025 2.86320 R7 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62017 R8 4.37972 0.00024 0.00000 -0.00264 -0.00264 4.37708 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86322 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R13 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R14 2.63236 -0.00001 0.00000 -0.00020 -0.00020 2.63216 R15 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R16 2.63234 -0.00001 0.00000 -0.00014 -0.00014 2.63220 R17 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 R18 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R19 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R20 4.42328 0.00003 0.00000 0.01175 0.01175 4.43503 R21 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R22 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R23 4.42339 0.00003 0.00000 0.01164 0.01164 4.43503 R24 2.69275 -0.00032 0.00000 -0.00111 -0.00111 2.69164 R25 2.69275 -0.00032 0.00000 -0.00113 -0.00113 2.69162 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 2.06773 -0.00002 0.00000 -0.00020 -0.00020 2.06753 A2 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A3 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A4 1.72698 0.00007 0.00000 0.00040 0.00040 1.72738 A5 2.08076 -0.00001 0.00000 -0.00003 -0.00003 2.08072 A6 2.09933 0.00002 0.00000 -0.00029 -0.00030 2.09904 A7 1.73932 -0.00002 0.00000 0.00044 0.00044 1.73976 A8 1.63414 -0.00006 0.00000 0.00079 0.00079 1.63494 A9 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01639 A10 1.72695 0.00007 0.00000 0.00051 0.00051 1.72746 A11 2.08077 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A12 2.09935 0.00002 0.00000 -0.00035 -0.00035 2.09899 A13 1.73926 -0.00002 0.00000 0.00049 0.00048 1.73974 A14 1.63414 -0.00007 0.00000 0.00089 0.00089 1.63504 A15 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A16 2.06774 -0.00002 0.00000 -0.00024 -0.00024 2.06750 A17 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A18 2.09926 0.00001 0.00000 0.00010 0.00010 2.09935 A19 1.54503 -0.00007 0.00000 -0.00041 -0.00042 1.54461 A20 1.86432 -0.00002 0.00000 -0.00011 -0.00011 1.86420 A21 1.86185 0.00011 0.00000 0.00297 0.00297 1.86482 A22 2.21947 0.00003 0.00000 -0.00096 -0.00096 2.21850 A23 1.99487 -0.00001 0.00000 -0.00012 -0.00012 1.99475 A24 1.90249 -0.00002 0.00000 -0.00023 -0.00023 1.90226 A25 1.86429 -0.00001 0.00000 0.00002 0.00002 1.86430 A26 1.54497 -0.00007 0.00000 -0.00023 -0.00023 1.54475 A27 1.86180 0.00011 0.00000 0.00303 0.00303 1.86483 A28 2.21950 0.00003 0.00000 -0.00107 -0.00107 2.21843 A29 1.90251 -0.00002 0.00000 -0.00029 -0.00029 1.90222 A30 1.99490 -0.00001 0.00000 -0.00019 -0.00019 1.99471 A31 1.90986 0.00000 0.00000 0.00061 0.00061 1.91048 A32 1.87986 -0.00001 0.00000 -0.00021 -0.00022 1.87965 A33 1.96775 0.00000 0.00000 -0.00017 -0.00016 1.96759 A34 1.84395 0.00003 0.00000 0.00037 0.00037 1.84433 A35 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A36 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A37 2.15479 0.00002 0.00000 0.00103 0.00102 2.15581 A38 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A39 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A40 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A41 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A42 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A43 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A44 2.15475 0.00002 0.00000 0.00109 0.00108 2.15584 A45 1.86547 -0.00006 0.00000 -0.00002 -0.00001 1.86545 A46 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A47 1.87364 0.00017 0.00000 0.00068 0.00067 1.87431 A48 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91616 A49 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91798 A50 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A51 1.91910 -0.00013 0.00000 -0.00110 -0.00110 1.91800 A52 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A53 1.06128 -0.00005 0.00000 -0.00403 -0.00403 1.05725 A54 1.82260 0.00011 0.00000 0.00108 0.00108 1.82368 A55 1.82260 0.00011 0.00000 0.00107 0.00107 1.82366 D1 -1.13891 0.00002 0.00000 0.00015 0.00015 -1.13876 D2 -2.99622 0.00000 0.00000 -0.00062 -0.00062 -2.99684 D3 0.59882 -0.00001 0.00000 0.00126 0.00126 0.60008 D4 1.75900 0.00003 0.00000 0.00098 0.00098 1.75997 D5 -0.09831 0.00001 0.00000 0.00021 0.00021 -0.09811 D6 -2.78646 0.00000 0.00000 0.00209 0.00209 -2.78437 D7 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 D8 2.89921 0.00001 0.00000 0.00079 0.00079 2.90000 D9 -2.89924 -0.00001 0.00000 -0.00071 -0.00071 -2.89995 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25776 0.00000 0.00000 0.00126 0.00126 -1.25649 D12 0.98630 0.00000 0.00000 0.00006 0.00006 0.98636 D13 3.01902 0.00002 0.00000 0.00119 0.00119 3.02021 D14 0.86934 0.00001 0.00000 0.00148 0.00148 0.87082 D15 3.11340 0.00001 0.00000 0.00027 0.00027 3.11367 D16 -1.13707 0.00003 0.00000 0.00140 0.00141 -1.13567 D17 2.90603 -0.00002 0.00000 0.00132 0.00132 2.90735 D18 -1.13310 -0.00002 0.00000 0.00012 0.00012 -1.13298 D19 0.89962 0.00000 0.00000 0.00125 0.00125 0.90087 D20 -0.56719 0.00000 0.00000 -0.00118 -0.00118 -0.56837 D21 -2.74854 0.00001 0.00000 -0.00046 -0.00045 -2.74900 D22 1.53821 -0.00002 0.00000 -0.00109 -0.00109 1.53712 D23 1.22289 0.00005 0.00000 -0.00028 -0.00028 1.22261 D24 -0.95847 0.00006 0.00000 0.00044 0.00044 -0.95802 D25 -2.95490 0.00003 0.00000 -0.00019 -0.00019 -2.95509 D26 3.01203 -0.00001 0.00000 0.00055 0.00055 3.01257 D27 0.83067 0.00001 0.00000 0.00127 0.00127 0.83194 D28 -1.16576 -0.00002 0.00000 0.00064 0.00064 -1.16513 D29 1.13895 -0.00002 0.00000 -0.00016 -0.00016 1.13880 D30 -1.75898 -0.00003 0.00000 -0.00090 -0.00090 -1.75988 D31 2.99619 0.00000 0.00000 0.00073 0.00073 2.99691 D32 0.09825 -0.00001 0.00000 -0.00002 -0.00002 0.09823 D33 -0.59877 0.00001 0.00000 -0.00144 -0.00144 -0.60021 D34 2.78648 0.00000 0.00000 -0.00218 -0.00218 2.78430 D35 -0.98634 0.00000 0.00000 -0.00004 -0.00004 -0.98639 D36 1.25772 0.00000 0.00000 -0.00126 -0.00126 1.25646 D37 -3.01905 -0.00002 0.00000 -0.00119 -0.00119 -3.02024 D38 -3.11342 -0.00001 0.00000 -0.00028 -0.00028 -3.11370 D39 -0.86936 -0.00001 0.00000 -0.00149 -0.00149 -0.87085 D40 1.13705 -0.00003 0.00000 -0.00142 -0.00142 1.13563 D41 1.13307 0.00002 0.00000 -0.00012 -0.00012 1.13295 D42 -2.90605 0.00002 0.00000 -0.00133 -0.00133 -2.90738 D43 -0.89964 0.00000 0.00000 -0.00126 -0.00127 -0.90090 D44 2.74850 -0.00001 0.00000 0.00068 0.00068 2.74918 D45 -1.53825 0.00002 0.00000 0.00132 0.00132 -1.53693 D46 0.56715 0.00000 0.00000 0.00140 0.00140 0.56855 D47 0.95845 -0.00006 0.00000 -0.00040 -0.00040 0.95805 D48 2.95489 -0.00003 0.00000 0.00024 0.00024 2.95513 D49 -1.22290 -0.00005 0.00000 0.00033 0.00033 -1.22258 D50 -0.83062 -0.00001 0.00000 -0.00132 -0.00132 -0.83194 D51 1.16581 0.00002 0.00000 -0.00068 -0.00068 1.16513 D52 -3.01198 0.00001 0.00000 -0.00060 -0.00060 -3.01257 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -1.76732 0.00010 0.00000 0.00076 0.00076 -1.76656 D55 2.00548 0.00011 0.00000 0.00338 0.00338 2.00887 D56 1.76744 -0.00010 0.00000 -0.00111 -0.00111 1.76634 D57 0.00011 0.00000 0.00000 -0.00033 -0.00033 -0.00022 D58 -2.51028 0.00001 0.00000 0.00229 0.00229 -2.50798 D59 -2.00550 -0.00011 0.00000 -0.00331 -0.00331 -2.00881 D60 2.51034 -0.00001 0.00000 -0.00253 -0.00253 2.50781 D61 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00005 D62 -1.90750 -0.00008 0.00000 -0.00184 -0.00185 -1.90934 D63 2.69896 -0.00004 0.00000 -0.00277 -0.00277 2.69619 D64 0.09962 -0.00005 0.00000 -0.00055 -0.00055 0.09908 D65 1.90751 0.00008 0.00000 0.00185 0.00185 1.90937 D66 -0.09956 0.00005 0.00000 0.00040 0.00040 -0.09916 D67 -2.69903 0.00004 0.00000 0.00300 0.00300 -2.69603 D68 -1.77941 0.00005 0.00000 0.00547 0.00547 -1.77395 D69 2.48431 0.00004 0.00000 0.00523 0.00523 2.48954 D70 0.41228 0.00004 0.00000 0.00512 0.00512 0.41740 D71 0.00002 0.00000 0.00000 -0.00012 -0.00012 -0.00010 D72 2.15941 -0.00001 0.00000 -0.00007 -0.00006 2.15934 D73 -2.08970 0.00001 0.00000 0.00006 0.00006 -2.08964 D74 -2.15937 0.00001 0.00000 -0.00017 -0.00017 -2.15955 D75 0.00002 0.00000 0.00000 -0.00012 -0.00012 -0.00010 D76 2.03409 0.00002 0.00000 0.00001 0.00000 2.03410 D77 2.08974 -0.00001 0.00000 -0.00031 -0.00031 2.08943 D78 -2.03405 -0.00002 0.00000 -0.00026 -0.00026 -2.03431 D79 0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00011 D80 -0.44628 -0.00004 0.00000 -0.00514 -0.00513 -0.45141 D81 1.27605 0.00002 0.00000 -0.00517 -0.00517 1.27088 D82 1.77941 -0.00005 0.00000 -0.00531 -0.00531 1.77410 D83 -0.41229 -0.00004 0.00000 -0.00496 -0.00496 -0.41724 D84 -2.48432 -0.00004 0.00000 -0.00505 -0.00505 -2.48937 D85 0.44628 0.00004 0.00000 0.00506 0.00506 0.45134 D86 -1.27606 -0.00002 0.00000 0.00508 0.00508 -1.27097 D87 -0.15939 0.00006 0.00000 0.00070 0.00070 -0.15869 D88 -2.24088 -0.00002 0.00000 -0.00036 -0.00036 -2.24124 D89 1.92795 -0.00007 0.00000 -0.00085 -0.00086 1.92709 D90 0.15936 -0.00006 0.00000 -0.00065 -0.00065 0.15872 D91 2.24086 0.00002 0.00000 0.00041 0.00041 2.24127 D92 -1.92798 0.00007 0.00000 0.00092 0.00093 -1.92705 D93 -1.57956 -0.00001 0.00000 0.00218 0.00218 -1.57738 D94 -0.47985 -0.00003 0.00000 -0.00169 -0.00169 -0.48154 D95 0.47985 0.00003 0.00000 0.00167 0.00167 0.48152 D96 1.57956 0.00002 0.00000 -0.00221 -0.00220 1.57736 D97 2.59173 0.00001 0.00000 0.00194 0.00194 2.59367 D98 -2.59174 -0.00001 0.00000 -0.00193 -0.00193 -2.59367 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009826 0.001800 NO RMS Displacement 0.001860 0.001200 NO Predicted change in Energy=-2.781345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118944 -0.703230 -0.657184 2 6 0 -1.176797 -1.364526 0.115787 3 6 0 -1.176175 1.364753 0.116973 4 6 0 -2.118657 0.704560 -0.656558 5 1 0 -2.684711 -1.243208 -1.413975 6 1 0 -2.684199 1.245446 -1.412867 7 6 0 0.739959 -0.694268 -0.999090 8 1 0 0.460329 -1.343824 -1.811752 9 6 0 0.740140 0.694922 -0.998416 10 1 0 0.460846 1.345283 -1.810557 11 1 0 -1.074248 2.445024 0.023632 12 1 0 -1.075274 -2.444747 0.021435 13 6 0 -0.728350 0.778526 1.440403 14 1 0 0.254974 1.182790 1.704628 15 1 0 -1.416692 1.141226 2.216397 16 6 0 -0.728629 -0.779668 1.439696 17 1 0 0.254577 -1.184527 1.703457 18 1 0 -1.417015 -1.142822 2.215442 19 8 0 1.822576 -1.148054 -0.249336 20 8 0 1.822947 1.147648 -0.248254 21 6 0 2.430305 -0.000573 0.336098 22 1 0 3.507352 -0.000652 0.122585 23 1 0 2.261579 -0.001066 1.421715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386520 0.000000 3 C 2.400975 2.729279 0.000000 4 C 1.407790 2.400986 1.386534 0.000000 5 H 1.088302 2.151440 3.379488 2.165156 0.000000 6 H 2.165158 3.379497 2.151460 1.088301 2.488655 7 C 2.879289 2.316495 3.026009 3.200896 3.493111 8 H 2.897592 2.529035 3.706011 3.490204 3.171692 9 C 3.200880 3.026124 2.316254 2.879181 3.957100 10 H 3.490271 3.706176 2.528950 2.897599 4.092932 11 H 3.386208 3.812044 1.089077 2.140716 4.273566 12 H 2.140714 1.089076 3.812033 3.386216 2.468681 13 C 2.920483 2.558980 1.515149 2.517076 4.007771 14 H 3.843268 3.326138 2.145215 3.382015 4.924723 15 H 3.486063 3.278551 2.124945 2.989532 4.524709 16 C 2.517087 1.515140 2.558991 2.920512 3.490640 17 H 3.381993 2.145210 3.326080 3.843249 4.285001 18 H 2.989636 2.124949 3.278644 3.486188 3.845751 19 O 3.987455 3.029260 3.929490 4.373938 4.656294 20 O 4.373955 3.929632 3.029070 3.987391 5.233936 21 C 4.709140 3.862653 3.862490 4.709101 5.547097 22 H 5.723361 4.878673 4.878503 5.723317 6.499738 23 H 4.899371 3.922614 3.922495 4.899347 5.835224 6 7 8 9 10 6 H 0.000000 7 C 3.957090 0.000000 8 H 4.092859 1.077281 0.000000 9 C 3.492985 1.389190 2.212758 0.000000 10 H 3.171661 2.212725 2.689108 1.077287 0.000000 11 H 2.468696 3.767288 4.480952 2.720192 2.632526 12 H 4.273569 2.720426 2.632618 3.767406 4.481092 13 C 3.490631 3.205647 4.061260 2.848032 3.507725 14 H 4.285024 3.326957 4.334844 2.789238 3.524955 15 H 3.845645 4.284803 5.091627 3.896939 4.447824 16 C 4.007800 2.848109 3.507679 3.205635 4.061332 17 H 4.924698 2.789213 3.524826 3.326893 4.334833 18 H 4.524843 3.897044 4.447821 4.284800 5.091728 19 O 5.233897 1.392880 2.082111 2.264807 3.241674 20 O 4.656206 2.264790 3.241711 1.392902 2.082107 21 C 5.547035 2.263009 3.209110 2.263029 3.209084 22 H 6.499667 3.065570 3.850989 3.065604 3.850944 23 H 5.835184 2.942134 3.937360 2.942144 3.937369 11 12 13 14 15 11 H 0.000000 12 H 4.889772 0.000000 13 C 2.214521 3.538829 0.000000 14 H 2.487130 4.214466 1.095522 0.000000 15 H 2.573981 4.218249 1.098878 1.748743 0.000000 16 C 3.538832 2.214524 1.558194 2.211087 2.183238 17 H 4.214408 2.487138 2.211090 2.367317 2.909532 18 H 4.218313 2.573998 2.183237 2.909458 2.284048 19 O 4.623453 3.186262 3.615819 3.421722 4.670492 20 O 3.186039 4.623605 3.081709 2.504700 4.070603 21 C 4.284912 4.285100 3.435634 2.829361 4.431547 22 H 5.194437 5.194640 4.503879 3.805438 5.471210 23 H 4.366433 4.366572 3.089950 2.346917 3.932687 16 17 18 19 20 16 C 0.000000 17 H 1.095525 0.000000 18 H 1.098880 1.748740 0.000000 19 O 3.081751 2.504666 4.070640 0.000000 20 O 3.615835 3.421695 4.670483 2.295702 0.000000 21 C 3.435663 2.829348 4.431539 1.424352 1.424346 22 H 4.503908 3.805425 5.471197 2.072034 2.072036 23 H 3.089966 2.346916 3.932641 2.073817 2.073822 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098650 1.799913 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 -2.110231 -0.703779 -0.725812 2 6 0 -1.194385 -1.364644 0.078503 3 6 0 -1.194180 1.364635 0.078673 4 6 0 -2.110159 0.704010 -0.725711 5 1 0 -2.650284 -1.244127 -1.500905 6 1 0 -2.650152 1.244528 -1.500725 7 6 0 0.758510 -0.694516 -0.971868 8 1 0 0.506319 -1.344419 -1.793184 9 6 0 0.758477 0.694674 -0.971715 10 1 0 0.506426 1.344689 -1.792993 11 1 0 -1.089334 2.444887 -0.011616 12 1 0 -1.089613 -2.444886 -0.011990 13 6 0 -0.790807 0.778971 1.416569 14 1 0 0.183068 1.183482 1.713395 15 1 0 -1.504780 1.141858 2.168958 16 6 0 -0.790848 -0.779223 1.416445 17 1 0 0.183037 -1.183835 1.713110 18 1 0 -1.504756 -1.142189 2.168860 19 8 0 1.815496 -1.147858 -0.186136 20 8 0 1.815514 1.147844 -0.185913 21 6 0 2.403137 -0.000066 0.418870 22 1 0 3.486725 -0.000063 0.241516 23 1 0 2.198180 -0.000178 1.498234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100657 1.0129564 0.9488528 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5602052630 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Exo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000345 0.000009 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668688 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030765 -0.000052497 0.000003900 2 6 -0.000100552 0.000009640 0.000022539 3 6 -0.000107169 -0.000010815 0.000023804 4 6 0.000035453 0.000052989 0.000005796 5 1 -0.000004928 -0.000004315 0.000008182 6 1 -0.000004783 0.000004517 0.000007958 7 6 0.000049451 0.000130348 -0.000032946 8 1 -0.000022217 -0.000017857 0.000030829 9 6 0.000058492 -0.000131395 -0.000035938 10 1 -0.000024216 0.000017781 0.000032690 11 1 0.000029046 -0.000005928 -0.000014463 12 1 0.000027465 0.000005709 -0.000013747 13 6 0.000006348 0.000002457 -0.000036932 14 1 -0.000002771 -0.000010205 0.000047153 15 1 -0.000012167 0.000000446 -0.000006312 16 6 0.000006302 -0.000002166 -0.000034579 17 1 -0.000003851 0.000010246 0.000046333 18 1 -0.000011904 -0.000000224 -0.000006390 19 8 -0.000011926 -0.000069904 -0.000020916 20 8 -0.000012587 0.000070155 -0.000019976 21 6 0.000095519 0.000000436 -0.000002913 22 1 -0.000003094 0.000000357 -0.000014786 23 1 -0.000016673 0.000000223 0.000010713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131395 RMS 0.000039477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049829 RMS 0.000012901 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00052 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01976 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08322 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18891 0.23026 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56739 0.56597 -0.16963 0.16881 0.14631 D67 R13 D56 D54 D3 1 -0.14555 -0.13203 -0.11842 0.11727 -0.10489 RFO step: Lambda0=2.262063975D-07 Lambda=-9.88849729D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117152 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62014 -0.00004 0.00000 0.00025 0.00025 2.62039 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 4.37754 0.00004 0.00000 -0.00288 -0.00288 4.37466 R5 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R6 2.86320 -0.00001 0.00000 -0.00001 -0.00001 2.86319 R7 2.62017 -0.00004 0.00000 0.00010 0.00010 2.62027 R8 4.37708 0.00004 0.00000 -0.00045 -0.00045 4.37663 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R10 2.86322 -0.00001 0.00000 -0.00011 -0.00011 2.86311 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03577 -0.00001 0.00000 0.00000 0.00000 2.03577 R13 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R14 2.63216 0.00002 0.00000 0.00018 0.00018 2.63234 R15 2.03578 -0.00001 0.00000 -0.00005 -0.00005 2.03572 R16 2.63220 0.00002 0.00000 -0.00008 -0.00008 2.63213 R17 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R18 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R20 4.43503 0.00001 0.00000 0.00852 0.00852 4.44355 R21 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R22 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R23 4.43503 0.00002 0.00000 0.00860 0.00861 4.44363 R24 2.69164 0.00003 0.00000 0.00029 0.00029 2.69193 R25 2.69162 0.00003 0.00000 0.00037 0.00037 2.69200 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 A1 2.06753 0.00000 0.00000 -0.00020 -0.00020 2.06733 A2 2.09934 0.00000 0.00000 0.00008 0.00008 2.09942 A3 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A4 1.72738 0.00000 0.00000 0.00019 0.00019 1.72756 A5 2.08072 0.00000 0.00000 0.00010 0.00010 2.08082 A6 2.09904 0.00000 0.00000 -0.00046 -0.00046 2.09857 A7 1.73976 -0.00001 0.00000 -0.00049 -0.00049 1.73927 A8 1.63494 0.00000 0.00000 0.00118 0.00118 1.63612 A9 2.01639 0.00000 0.00000 -0.00003 -0.00003 2.01637 A10 1.72746 0.00000 0.00000 -0.00029 -0.00029 1.72717 A11 2.08071 0.00000 0.00000 0.00019 0.00019 2.08089 A12 2.09899 0.00000 0.00000 -0.00021 -0.00021 2.09879 A13 1.73974 -0.00001 0.00000 -0.00049 -0.00049 1.73925 A14 1.63504 0.00000 0.00000 0.00064 0.00064 1.63568 A15 2.01638 0.00000 0.00000 0.00009 0.00009 2.01646 A16 2.06750 0.00000 0.00000 -0.00003 -0.00003 2.06748 A17 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A18 2.09935 0.00000 0.00000 0.00000 0.00000 2.09936 A19 1.54461 -0.00002 0.00000 -0.00012 -0.00012 1.54450 A20 1.86420 0.00000 0.00000 0.00033 0.00033 1.86453 A21 1.86482 0.00000 0.00000 0.00079 0.00079 1.86561 A22 2.21850 0.00001 0.00000 -0.00022 -0.00022 2.21828 A23 1.99475 -0.00002 0.00000 -0.00033 -0.00033 1.99442 A24 1.90226 0.00002 0.00000 -0.00004 -0.00004 1.90222 A25 1.86430 0.00000 0.00000 -0.00021 -0.00021 1.86409 A26 1.54475 -0.00002 0.00000 -0.00091 -0.00091 1.54384 A27 1.86483 0.00000 0.00000 0.00067 0.00067 1.86550 A28 2.21843 0.00001 0.00000 0.00018 0.00018 2.21861 A29 1.90222 0.00002 0.00000 0.00022 0.00022 1.90244 A30 1.99471 -0.00002 0.00000 -0.00008 -0.00008 1.99463 A31 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A32 1.87965 -0.00001 0.00000 -0.00020 -0.00020 1.87944 A33 1.96759 0.00000 0.00000 -0.00008 -0.00008 1.96751 A34 1.84433 0.00000 0.00000 -0.00010 -0.00010 1.84423 A35 1.94904 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A36 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A37 2.15581 0.00001 0.00000 0.00010 0.00010 2.15592 A38 1.96758 0.00000 0.00000 -0.00004 -0.00004 1.96754 A39 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A40 1.87966 -0.00001 0.00000 -0.00030 -0.00030 1.87936 A41 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A42 1.90738 0.00000 0.00000 -0.00010 -0.00010 1.90728 A43 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84427 A44 2.15584 0.00001 0.00000 -0.00005 -0.00005 2.15579 A45 1.86545 -0.00001 0.00000 0.00003 0.00003 1.86548 A46 1.86546 -0.00002 0.00000 -0.00002 -0.00002 1.86544 A47 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A48 1.91616 0.00000 0.00000 0.00001 0.00001 1.91617 A49 1.91798 -0.00001 0.00000 -0.00005 -0.00005 1.91793 A50 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91612 A51 1.91800 -0.00001 0.00000 -0.00013 -0.00013 1.91787 A52 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A53 1.05725 -0.00001 0.00000 -0.00241 -0.00241 1.05484 A54 1.82368 0.00001 0.00000 -0.00021 -0.00021 1.82347 A55 1.82366 0.00001 0.00000 -0.00008 -0.00009 1.82358 D1 -1.13876 0.00000 0.00000 -0.00008 -0.00008 -1.13884 D2 -2.99684 0.00001 0.00000 0.00035 0.00035 -2.99649 D3 0.60008 0.00000 0.00000 0.00132 0.00132 0.60140 D4 1.75997 0.00000 0.00000 -0.00017 -0.00017 1.75980 D5 -0.09811 0.00001 0.00000 0.00026 0.00026 -0.09785 D6 -2.78437 0.00000 0.00000 0.00122 0.00122 -2.78314 D7 0.00005 0.00000 0.00000 -0.00032 -0.00032 -0.00027 D8 2.90000 0.00000 0.00000 -0.00010 -0.00010 2.89991 D9 -2.89995 0.00000 0.00000 -0.00022 -0.00022 -2.90018 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25649 0.00000 0.00000 0.00040 0.00040 -1.25609 D12 0.98636 0.00000 0.00000 0.00019 0.00019 0.98655 D13 3.02021 0.00002 0.00000 0.00070 0.00070 3.02091 D14 0.87082 -0.00001 0.00000 0.00042 0.00042 0.87123 D15 3.11367 0.00000 0.00000 0.00021 0.00021 3.11388 D16 -1.13567 0.00002 0.00000 0.00071 0.00071 -1.13495 D17 2.90735 -0.00001 0.00000 0.00058 0.00058 2.90793 D18 -1.13298 0.00000 0.00000 0.00037 0.00037 -1.13261 D19 0.90087 0.00002 0.00000 0.00087 0.00087 0.90174 D20 -0.56837 0.00000 0.00000 -0.00143 -0.00143 -0.56980 D21 -2.74900 0.00000 0.00000 -0.00168 -0.00168 -2.75068 D22 1.53712 0.00000 0.00000 -0.00179 -0.00179 1.53533 D23 1.22261 0.00000 0.00000 -0.00058 -0.00058 1.22203 D24 -0.95802 0.00000 0.00000 -0.00083 -0.00083 -0.95885 D25 -2.95509 0.00000 0.00000 -0.00094 -0.00094 -2.95603 D26 3.01257 -0.00001 0.00000 -0.00054 -0.00054 3.01203 D27 0.83194 -0.00001 0.00000 -0.00079 -0.00079 0.83116 D28 -1.16513 -0.00001 0.00000 -0.00090 -0.00090 -1.16603 D29 1.13880 0.00000 0.00000 -0.00005 -0.00005 1.13874 D30 -1.75988 0.00000 0.00000 -0.00029 -0.00029 -1.76017 D31 2.99691 -0.00001 0.00000 -0.00077 -0.00077 2.99615 D32 0.09823 -0.00001 0.00000 -0.00100 -0.00100 0.09723 D33 -0.60021 0.00000 0.00000 -0.00058 -0.00058 -0.60078 D34 2.78430 0.00000 0.00000 -0.00081 -0.00081 2.78349 D35 -0.98639 0.00000 0.00000 -0.00007 -0.00007 -0.98646 D36 1.25646 0.00000 0.00000 -0.00025 -0.00025 1.25621 D37 -3.02024 -0.00002 0.00000 -0.00055 -0.00055 -3.02079 D38 -3.11370 0.00000 0.00000 -0.00004 -0.00004 -3.11374 D39 -0.87085 0.00001 0.00000 -0.00022 -0.00022 -0.87107 D40 1.13563 -0.00002 0.00000 -0.00052 -0.00052 1.13511 D41 1.13295 0.00000 0.00000 -0.00019 -0.00019 1.13276 D42 -2.90738 0.00001 0.00000 -0.00037 -0.00037 -2.90776 D43 -0.90090 -0.00002 0.00000 -0.00067 -0.00067 -0.90158 D44 2.74918 0.00000 0.00000 0.00063 0.00063 2.74981 D45 -1.53693 0.00000 0.00000 0.00072 0.00072 -1.53621 D46 0.56855 0.00000 0.00000 0.00038 0.00039 0.56894 D47 0.95805 0.00000 0.00000 0.00062 0.00062 0.95867 D48 2.95513 0.00000 0.00000 0.00071 0.00071 2.95584 D49 -1.22258 0.00000 0.00000 0.00038 0.00038 -1.22220 D50 -0.83194 0.00001 0.00000 0.00084 0.00084 -0.83111 D51 1.16513 0.00001 0.00000 0.00093 0.00093 1.16606 D52 -3.01257 0.00001 0.00000 0.00059 0.00059 -3.01198 D53 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D54 -1.76656 0.00002 0.00000 0.00127 0.00127 -1.76529 D55 2.00887 0.00001 0.00000 0.00075 0.00075 2.00962 D56 1.76634 -0.00002 0.00000 -0.00001 -0.00001 1.76632 D57 -0.00022 0.00000 0.00000 0.00129 0.00129 0.00106 D58 -2.50798 -0.00001 0.00000 0.00077 0.00077 -2.50721 D59 -2.00881 -0.00001 0.00000 -0.00111 -0.00111 -2.00992 D60 2.50781 0.00001 0.00000 0.00019 0.00019 2.50801 D61 0.00005 0.00000 0.00000 -0.00032 -0.00032 -0.00027 D62 -1.90934 -0.00001 0.00000 -0.00116 -0.00116 -1.91051 D63 2.69619 0.00002 0.00000 -0.00130 -0.00130 2.69490 D64 0.09908 0.00000 0.00000 -0.00038 -0.00038 0.09869 D65 1.90937 0.00001 0.00000 0.00111 0.00111 1.91048 D66 -0.09916 0.00000 0.00000 0.00090 0.00090 -0.09826 D67 -2.69603 -0.00002 0.00000 0.00037 0.00037 -2.69566 D68 -1.77395 0.00001 0.00000 0.00289 0.00289 -1.77106 D69 2.48954 0.00001 0.00000 0.00288 0.00288 2.49242 D70 0.41740 0.00001 0.00000 0.00316 0.00316 0.42056 D71 -0.00010 0.00000 0.00000 0.00057 0.00057 0.00047 D72 2.15934 0.00001 0.00000 0.00125 0.00125 2.16059 D73 -2.08964 0.00001 0.00000 0.00104 0.00104 -2.08860 D74 -2.15955 -0.00001 0.00000 -0.00010 -0.00010 -2.15965 D75 -0.00010 0.00000 0.00000 0.00058 0.00058 0.00048 D76 2.03410 0.00000 0.00000 0.00037 0.00037 2.03447 D77 2.08943 -0.00001 0.00000 0.00018 0.00018 2.08961 D78 -2.03431 0.00000 0.00000 0.00086 0.00086 -2.03345 D79 -0.00011 0.00000 0.00000 0.00065 0.00065 0.00054 D80 -0.45141 -0.00001 0.00000 -0.00343 -0.00343 -0.45484 D81 1.27088 -0.00001 0.00000 -0.00384 -0.00383 1.26705 D82 1.77410 -0.00001 0.00000 -0.00374 -0.00374 1.77036 D83 -0.41724 -0.00001 0.00000 -0.00404 -0.00404 -0.42129 D84 -2.48937 -0.00001 0.00000 -0.00381 -0.00381 -2.49318 D85 0.45134 0.00001 0.00000 0.00382 0.00382 0.45516 D86 -1.27097 0.00001 0.00000 0.00444 0.00444 -1.26654 D87 -0.15869 0.00000 0.00000 0.00094 0.00094 -0.15775 D88 -2.24124 0.00000 0.00000 0.00100 0.00100 -2.24025 D89 1.92709 -0.00002 0.00000 0.00075 0.00075 1.92784 D90 0.15872 0.00000 0.00000 -0.00114 -0.00114 0.15758 D91 2.24127 0.00000 0.00000 -0.00116 -0.00116 2.24011 D92 -1.92705 0.00002 0.00000 -0.00100 -0.00100 -1.92805 D93 -1.57738 0.00001 0.00000 0.00135 0.00135 -1.57603 D94 -0.48154 0.00001 0.00000 -0.00121 -0.00121 -0.48275 D95 0.48152 -0.00001 0.00000 0.00124 0.00124 0.48276 D96 1.57736 -0.00001 0.00000 -0.00132 -0.00132 1.57604 D97 2.59367 0.00000 0.00000 0.00123 0.00123 2.59491 D98 -2.59367 0.00000 0.00000 -0.00133 -0.00133 -2.59500 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006469 0.001800 NO RMS Displacement 0.001171 0.001200 YES Predicted change in Energy=-3.813187D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118422 -0.703242 -0.657474 2 6 0 -1.176014 -1.364291 0.115630 3 6 0 -1.176107 1.364761 0.117178 4 6 0 -2.118302 0.704515 -0.656755 5 1 0 -2.684003 -1.243328 -1.414318 6 1 0 -2.683800 1.245453 -1.413061 7 6 0 0.739545 -0.694391 -0.998350 8 1 0 0.459778 -1.343800 -1.811085 9 6 0 0.740080 0.694826 -0.997869 10 1 0 0.460028 1.345285 -1.809632 11 1 0 -1.073611 2.444946 0.023578 12 1 0 -1.073883 -2.444440 0.021180 13 6 0 -0.729432 0.778620 1.440968 14 1 0 0.253563 1.182736 1.706729 15 1 0 -1.418781 1.141188 2.216155 16 6 0 -0.729727 -0.779538 1.440217 17 1 0 0.252983 -1.184262 1.706060 18 1 0 -1.419622 -1.142602 2.214673 19 8 0 1.822883 -1.148332 -0.249557 20 8 0 1.823398 1.147655 -0.248581 21 6 0 2.431860 -0.000745 0.334749 22 1 0 3.508489 -0.000867 0.119161 23 1 0 2.264989 -0.001133 1.420661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386653 0.000000 3 C 2.400974 2.729052 0.000000 4 C 1.407756 2.400925 1.386589 0.000000 5 H 1.088296 2.151604 3.379550 2.165181 0.000000 6 H 2.165173 3.379508 2.151512 1.088302 2.488782 7 C 2.878237 2.314969 3.025596 3.200142 3.492140 8 H 2.896247 2.527542 3.705486 3.489208 3.170312 9 C 3.200233 3.025105 2.316013 2.878681 3.956541 10 H 3.488886 3.704735 2.527828 2.896117 4.091713 11 H 3.386229 3.811725 1.089067 2.140873 4.273673 12 H 2.140889 1.089071 3.811782 3.386196 2.468969 13 C 2.920387 2.558910 1.515090 2.516921 4.007652 14 H 3.843525 3.326054 2.145638 3.382380 4.925040 15 H 3.485565 3.278501 2.124754 2.988917 4.524051 16 C 2.516864 1.515137 2.558848 2.920247 3.490367 17 H 3.382490 2.145673 3.326314 3.843614 4.285573 18 H 2.988409 2.124729 3.278056 3.484981 3.844266 19 O 3.987278 3.028760 3.929895 4.373990 4.655933 20 O 4.373894 3.929249 3.029512 3.987477 5.233775 21 C 4.709891 3.863163 3.863854 4.710037 5.547549 22 H 5.723514 4.878884 4.879588 5.723668 6.499401 23 H 4.901621 3.924514 3.925032 4.901717 5.837180 6 7 8 9 10 6 H 0.000000 7 C 3.956548 0.000000 8 H 4.092034 1.077284 0.000000 9 C 3.492639 1.389217 2.212665 0.000000 10 H 3.170313 2.212823 2.689086 1.077258 0.000000 11 H 2.468891 3.766605 4.480165 2.719513 2.630962 12 H 4.273663 2.718572 2.630726 3.766154 4.479595 13 C 3.490410 3.205920 4.061371 2.848581 3.507467 14 H 4.285455 3.328248 4.336004 2.790986 3.526165 15 H 3.844783 4.284946 5.091445 3.897419 4.447307 16 C 4.007516 2.848266 3.507745 3.205985 4.061022 17 H 4.925153 2.791156 3.526830 3.328583 4.336077 18 H 4.523428 3.896975 4.447399 4.284960 5.090942 19 O 5.233941 1.392974 2.081978 2.264876 3.241810 20 O 4.656222 2.264956 3.241640 1.392862 2.081998 21 C 5.547777 2.263234 3.208973 2.263141 3.209095 22 H 6.499650 3.065429 3.850189 3.065262 3.850387 23 H 5.837334 2.942652 3.937731 2.942617 3.937705 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214519 3.538723 0.000000 14 H 2.487481 4.214214 1.095545 0.000000 15 H 2.574165 4.218246 1.098896 1.748707 0.000000 16 C 3.538704 2.214500 1.558158 2.210974 2.183132 17 H 4.214470 2.487458 2.210955 2.366999 2.909074 18 H 4.217952 2.574050 2.183134 2.909425 2.283790 19 O 4.623411 3.185036 3.617366 3.423989 4.672261 20 O 3.185858 4.622787 3.083456 2.507757 4.072676 21 C 4.285623 4.284881 3.438735 2.833361 4.435216 22 H 5.194880 5.194110 4.507188 3.809964 5.475368 23 H 4.368226 4.367650 3.094347 2.351428 3.938003 16 17 18 19 20 16 C 0.000000 17 H 1.095533 0.000000 18 H 1.098888 1.748723 0.000000 19 O 3.083369 2.508050 4.072629 0.000000 20 O 3.617258 3.424129 4.672267 2.295988 0.000000 21 C 3.438635 2.833498 4.435298 1.424508 1.424544 22 H 4.507104 3.810116 5.475491 2.072171 2.072166 23 H 3.094288 2.351470 3.938244 2.073922 2.073906 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098659 1.800054 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 -2.109426 -0.704386 -0.726573 2 6 0 -1.193555 -1.364505 0.078555 3 6 0 -1.194429 1.364547 0.077774 4 6 0 -2.109707 0.703370 -0.727050 5 1 0 -2.648916 -1.245278 -1.501669 6 1 0 -2.649421 1.243504 -1.502527 7 6 0 0.758440 -0.694977 -0.970508 8 1 0 0.506522 -1.345154 -1.791695 9 6 0 0.758587 0.694240 -0.971192 10 1 0 0.506003 1.343932 -1.792525 11 1 0 -1.089112 2.444683 -0.013223 12 1 0 -1.087996 -2.444704 -0.011463 13 6 0 -0.792670 0.779654 1.416425 14 1 0 0.180657 1.184284 1.714968 15 1 0 -1.507963 1.142670 2.167522 16 6 0 -0.792522 -0.778505 1.416992 17 1 0 0.180733 -1.182714 1.716297 18 1 0 -1.508144 -1.141120 2.167958 19 8 0 1.815929 -1.147966 -0.185083 20 8 0 1.815796 1.148021 -0.186046 21 6 0 2.404469 0.000292 0.418527 22 1 0 3.487779 0.000308 0.239511 23 1 0 2.200931 0.000770 1.498168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100544 1.0126927 0.9486268 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5225525051 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Exo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000241 0.000191 -0.000056 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668955 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 0.000011512 0.000009567 -0.000000696 2 6 -0.000003996 0.000013230 0.000002459 3 6 0.000028506 -0.000004846 -0.000006310 4 6 -0.000015059 -0.000013487 -0.000006866 5 1 0.000000685 0.000000401 -0.000001613 6 1 -0.000000463 -0.000001336 -0.000000341 7 6 0.000021157 -0.000028412 0.000006743 8 1 -0.000003208 -0.000002152 0.000003487 9 6 -0.000026421 0.000032242 0.000022624 10 1 0.000008472 0.000001987 -0.000006693 11 1 -0.000007033 0.000001150 -0.000001184 12 1 0.000001966 0.000000457 -0.000006713 13 6 -0.000007165 0.000004741 0.000017161 14 1 0.000006907 0.000004903 -0.000010786 15 1 0.000003748 -0.000001718 0.000000654 16 6 -0.000006470 -0.000007042 0.000006717 17 1 0.000011730 -0.000005701 -0.000007747 18 1 0.000003177 0.000001014 0.000001735 19 8 0.000009252 0.000051161 0.000018908 20 8 0.000019129 -0.000052800 0.000015233 21 6 -0.000044934 -0.000001616 -0.000039576 22 1 -0.000001093 -0.000001783 -0.000003397 23 1 -0.000010399 0.000000040 -0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052800 RMS 0.000015550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045313 RMS 0.000006298 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 --- -0.03930 0.00055 0.00118 0.00209 0.00369 Eigenvalues --- 0.00513 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02900 0.03107 0.03312 0.03319 0.03725 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16201 Eigenvalues --- 0.16906 0.18893 0.23008 0.23904 0.25516 Eigenvalues --- 0.26021 0.27563 0.28224 0.29803 0.30385 Eigenvalues --- 0.30981 0.32065 0.33288 0.33982 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56690 0.56321 -0.17236 0.17085 0.14908 D67 R13 D56 D54 D3 1 -0.14766 -0.13152 -0.11652 0.11469 -0.10638 RFO step: Lambda0=1.106734083D-08 Lambda=-1.30276737D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044922 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62039 0.00000 0.00000 -0.00022 -0.00022 2.62018 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R4 4.37466 -0.00001 0.00000 0.00319 0.00319 4.37785 R5 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R6 2.86319 0.00000 0.00000 -0.00012 -0.00012 2.86307 R7 2.62027 0.00001 0.00000 0.00015 0.00015 2.62042 R8 4.37663 -0.00001 0.00000 -0.00276 -0.00276 4.37387 R9 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R10 2.86311 0.00000 0.00000 0.00014 0.00014 2.86325 R11 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R12 2.03577 0.00000 0.00000 -0.00007 -0.00007 2.03570 R13 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R14 2.63234 -0.00002 0.00000 -0.00036 -0.00036 2.63198 R15 2.03572 0.00000 0.00000 0.00007 0.00007 2.03579 R16 2.63213 -0.00001 0.00000 0.00028 0.00028 2.63241 R17 2.07028 0.00000 0.00000 -0.00002 -0.00002 2.07026 R18 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R19 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R20 4.44355 0.00000 0.00000 -0.00093 -0.00093 4.44263 R21 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R22 2.07660 0.00000 0.00000 0.00002 0.00002 2.07661 R23 4.44363 -0.00001 0.00000 -0.00122 -0.00122 4.44241 R24 2.69193 -0.00005 0.00000 -0.00006 -0.00006 2.69187 R25 2.69200 -0.00004 0.00000 -0.00027 -0.00027 2.69172 R26 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R27 2.07616 0.00000 0.00000 0.00000 0.00000 2.07617 A1 2.06733 0.00000 0.00000 0.00023 0.00023 2.06756 A2 2.09942 0.00000 0.00000 -0.00010 -0.00010 2.09932 A3 2.09055 0.00000 0.00000 -0.00003 -0.00003 2.09052 A4 1.72756 0.00000 0.00000 -0.00062 -0.00062 1.72694 A5 2.08082 0.00000 0.00000 0.00007 0.00007 2.08089 A6 2.09857 0.00001 0.00000 0.00040 0.00040 2.09897 A7 1.73927 0.00000 0.00000 -0.00004 -0.00004 1.73923 A8 1.63612 0.00000 0.00000 -0.00076 -0.00076 1.63536 A9 2.01637 0.00000 0.00000 0.00016 0.00016 2.01653 A10 1.72717 0.00000 0.00000 0.00057 0.00057 1.72774 A11 2.08089 0.00000 0.00000 -0.00014 -0.00014 2.08075 A12 2.09879 0.00000 0.00000 -0.00024 -0.00024 2.09855 A13 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A14 1.63568 0.00000 0.00000 0.00057 0.00057 1.63625 A15 2.01646 0.00000 0.00000 -0.00013 -0.00013 2.01634 A16 2.06748 -0.00001 0.00000 -0.00021 -0.00021 2.06726 A17 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A18 2.09936 0.00000 0.00000 0.00009 0.00009 2.09945 A19 1.54450 0.00000 0.00000 -0.00102 -0.00102 1.54348 A20 1.86453 0.00000 0.00000 -0.00068 -0.00068 1.86385 A21 1.86561 0.00001 0.00000 -0.00017 -0.00017 1.86543 A22 2.21828 0.00000 0.00000 0.00058 0.00058 2.21886 A23 1.99442 0.00000 0.00000 0.00032 0.00032 1.99474 A24 1.90222 -0.00001 0.00000 0.00028 0.00028 1.90250 A25 1.86409 0.00000 0.00000 0.00065 0.00065 1.86474 A26 1.54384 0.00000 0.00000 0.00096 0.00096 1.54480 A27 1.86550 0.00001 0.00000 0.00015 0.00015 1.86565 A28 2.21861 0.00000 0.00000 -0.00042 -0.00042 2.21819 A29 1.90244 -0.00001 0.00000 -0.00036 -0.00036 1.90207 A30 1.99463 0.00001 0.00000 -0.00031 -0.00031 1.99432 A31 1.91111 -0.00001 0.00000 -0.00006 -0.00006 1.91104 A32 1.87944 0.00000 0.00000 -0.00008 -0.00008 1.87937 A33 1.96751 0.00000 0.00000 0.00003 0.00003 1.96754 A34 1.84423 0.00000 0.00000 0.00009 0.00009 1.84431 A35 1.94890 0.00000 0.00000 0.00000 0.00000 1.94890 A36 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A37 2.15592 -0.00001 0.00000 -0.00025 -0.00025 2.15567 A38 1.96754 0.00000 0.00000 -0.00005 -0.00005 1.96749 A39 1.91111 -0.00001 0.00000 -0.00008 -0.00008 1.91103 A40 1.87936 0.00000 0.00000 0.00017 0.00017 1.87953 A41 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A42 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A43 1.84427 0.00000 0.00000 -0.00006 -0.00006 1.84421 A44 2.15579 -0.00001 0.00000 0.00017 0.00017 2.15595 A45 1.86548 0.00000 0.00000 -0.00005 -0.00005 1.86543 A46 1.86544 0.00001 0.00000 0.00007 0.00007 1.86551 A47 1.87431 0.00001 0.00000 0.00002 0.00002 1.87434 A48 1.91617 0.00000 0.00000 -0.00008 -0.00008 1.91610 A49 1.91793 0.00000 0.00000 -0.00011 -0.00011 1.91782 A50 1.91612 0.00000 0.00000 0.00008 0.00008 1.91620 A51 1.91787 0.00000 0.00000 0.00009 0.00009 1.91795 A52 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A53 1.05484 0.00001 0.00000 0.00031 0.00031 1.05515 A54 1.82347 0.00000 0.00000 0.00029 0.00029 1.82375 A55 1.82358 0.00000 0.00000 -0.00004 -0.00004 1.82354 D1 -1.13884 0.00000 0.00000 0.00011 0.00011 -1.13873 D2 -2.99649 0.00000 0.00000 0.00053 0.00053 -2.99596 D3 0.60140 0.00000 0.00000 -0.00107 -0.00107 0.60033 D4 1.75980 0.00000 0.00000 0.00053 0.00053 1.76033 D5 -0.09785 0.00000 0.00000 0.00094 0.00094 -0.09690 D6 -2.78314 0.00000 0.00000 -0.00065 -0.00065 -2.78380 D7 -0.00027 0.00000 0.00000 0.00080 0.00080 0.00054 D8 2.89991 0.00000 0.00000 0.00041 0.00041 2.90032 D9 -2.90018 0.00000 0.00000 0.00040 0.00040 -2.89978 D10 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D11 -1.25609 0.00000 0.00000 -0.00023 -0.00023 -1.25632 D12 0.98655 0.00000 0.00000 -0.00012 -0.00012 0.98643 D13 3.02091 0.00000 0.00000 -0.00022 -0.00022 3.02069 D14 0.87123 0.00000 0.00000 -0.00035 -0.00035 0.87088 D15 3.11388 0.00000 0.00000 -0.00024 -0.00024 3.11363 D16 -1.13495 -0.00001 0.00000 -0.00034 -0.00034 -1.13529 D17 2.90793 -0.00001 0.00000 -0.00036 -0.00036 2.90756 D18 -1.13261 0.00000 0.00000 -0.00026 -0.00026 -1.13287 D19 0.90174 -0.00001 0.00000 -0.00036 -0.00036 0.90139 D20 -0.56980 0.00000 0.00000 0.00144 0.00144 -0.56836 D21 -2.75068 0.00000 0.00000 0.00148 0.00148 -2.74919 D22 1.53533 0.00000 0.00000 0.00151 0.00151 1.53683 D23 1.22203 0.00000 0.00000 0.00032 0.00032 1.22235 D24 -0.95885 0.00000 0.00000 0.00037 0.00037 -0.95848 D25 -2.95603 0.00000 0.00000 0.00039 0.00039 -2.95564 D26 3.01203 0.00000 0.00000 -0.00007 -0.00007 3.01196 D27 0.83116 0.00000 0.00000 -0.00003 -0.00003 0.83112 D28 -1.16603 0.00000 0.00000 -0.00001 -0.00001 -1.16603 D29 1.13874 0.00000 0.00000 0.00018 0.00018 1.13892 D30 -1.76017 0.00000 0.00000 0.00058 0.00058 -1.75959 D31 2.99615 0.00000 0.00000 0.00050 0.00050 2.99665 D32 0.09723 0.00000 0.00000 0.00091 0.00091 0.09814 D33 -0.60078 0.00000 0.00000 -0.00079 -0.00079 -0.60157 D34 2.78349 0.00000 0.00000 -0.00038 -0.00038 2.78310 D35 -0.98646 0.00000 0.00000 -0.00014 -0.00014 -0.98660 D36 1.25621 0.00000 0.00000 -0.00011 -0.00011 1.25610 D37 -3.02079 0.00001 0.00000 -0.00012 -0.00012 -3.02091 D38 -3.11374 0.00000 0.00000 -0.00017 -0.00017 -3.11390 D39 -0.87107 0.00000 0.00000 -0.00014 -0.00014 -0.87120 D40 1.13511 0.00001 0.00000 -0.00014 -0.00014 1.13497 D41 1.13276 0.00000 0.00000 -0.00016 -0.00016 1.13260 D42 -2.90776 0.00000 0.00000 -0.00013 -0.00013 -2.90789 D43 -0.90158 0.00001 0.00000 -0.00014 -0.00014 -0.90171 D44 2.74981 0.00000 0.00000 0.00114 0.00114 2.75095 D45 -1.53621 0.00000 0.00000 0.00117 0.00117 -1.53504 D46 0.56894 0.00000 0.00000 0.00117 0.00117 0.57011 D47 0.95867 0.00000 0.00000 0.00017 0.00017 0.95884 D48 2.95584 0.00000 0.00000 0.00020 0.00020 2.95604 D49 -1.22220 0.00000 0.00000 0.00020 0.00020 -1.22200 D50 -0.83111 0.00000 0.00000 -0.00011 -0.00011 -0.83121 D51 1.16606 0.00000 0.00000 -0.00008 -0.00008 1.16598 D52 -3.01198 0.00000 0.00000 -0.00008 -0.00008 -3.01206 D53 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00004 D54 -1.76529 0.00000 0.00000 -0.00155 -0.00155 -1.76684 D55 2.00962 0.00001 0.00000 0.00040 0.00040 2.01002 D56 1.76632 0.00000 0.00000 -0.00159 -0.00159 1.76473 D57 0.00106 -0.00001 0.00000 -0.00321 -0.00321 -0.00215 D58 -2.50721 0.00000 0.00000 -0.00126 -0.00126 -2.50847 D59 -2.00992 0.00000 0.00000 0.00049 0.00049 -2.00943 D60 2.50801 -0.00001 0.00000 -0.00114 -0.00113 2.50687 D61 -0.00027 0.00000 0.00000 0.00082 0.00082 0.00055 D62 -1.91051 0.00000 0.00000 0.00022 0.00022 -1.91028 D63 2.69490 0.00000 0.00000 0.00136 0.00136 2.69626 D64 0.09869 0.00000 0.00000 -0.00052 -0.00052 0.09817 D65 1.91048 0.00000 0.00000 -0.00013 -0.00013 1.91035 D66 -0.09826 0.00000 0.00000 -0.00078 -0.00078 -0.09904 D67 -2.69566 0.00001 0.00000 0.00093 0.00093 -2.69472 D68 -1.77106 0.00000 0.00000 0.00074 0.00074 -1.77032 D69 2.49242 0.00000 0.00000 0.00081 0.00081 2.49322 D70 0.42056 0.00000 0.00000 0.00073 0.00073 0.42128 D71 0.00047 0.00000 0.00000 -0.00141 -0.00141 -0.00094 D72 2.16059 -0.00001 0.00000 -0.00152 -0.00152 2.15907 D73 -2.08860 0.00000 0.00000 -0.00158 -0.00158 -2.09018 D74 -2.15965 0.00001 0.00000 -0.00135 -0.00135 -2.16100 D75 0.00048 0.00000 0.00000 -0.00146 -0.00146 -0.00098 D76 2.03447 0.00000 0.00000 -0.00152 -0.00152 2.03295 D77 2.08961 0.00000 0.00000 -0.00147 -0.00147 2.08814 D78 -2.03345 0.00000 0.00000 -0.00158 -0.00158 -2.03503 D79 0.00054 0.00000 0.00000 -0.00164 -0.00164 -0.00110 D80 -0.45484 0.00000 0.00000 -0.00012 -0.00012 -0.45496 D81 1.26705 0.00000 0.00000 -0.00026 -0.00026 1.26678 D82 1.77036 0.00000 0.00000 0.00138 0.00138 1.77173 D83 -0.42129 0.00000 0.00000 0.00147 0.00147 -0.41981 D84 -2.49318 0.00000 0.00000 0.00150 0.00150 -2.49168 D85 0.45516 0.00000 0.00000 -0.00085 -0.00085 0.45431 D86 -1.26654 0.00000 0.00000 -0.00126 -0.00126 -1.26780 D87 -0.15775 0.00000 0.00000 0.00004 0.00004 -0.15771 D88 -2.24025 0.00000 0.00000 -0.00004 -0.00004 -2.24028 D89 1.92784 0.00000 0.00000 0.00009 0.00009 1.92793 D90 0.15758 0.00000 0.00000 0.00046 0.00046 0.15804 D91 2.24011 0.00000 0.00000 0.00043 0.00043 2.24055 D92 -1.92805 0.00000 0.00000 0.00054 0.00054 -1.92752 D93 -1.57603 -0.00001 0.00000 -0.00022 -0.00022 -1.57625 D94 -0.48275 0.00000 0.00000 0.00015 0.00015 -0.48260 D95 0.48276 0.00000 0.00000 -0.00021 -0.00021 0.48255 D96 1.57604 0.00001 0.00000 0.00016 0.00016 1.57620 D97 2.59491 0.00000 0.00000 -0.00005 -0.00005 2.59486 D98 -2.59500 0.00000 0.00000 0.00032 0.00032 -2.59469 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001878 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-5.960473D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118646 -0.703170 -0.657359 2 6 0 -1.176952 -1.364584 0.116099 3 6 0 -1.175299 1.364466 0.116749 4 6 0 -2.118129 0.704585 -0.656863 5 1 0 -2.684375 -1.243190 -1.414153 6 1 0 -2.683444 1.245587 -1.413248 7 6 0 0.740007 -0.694121 -0.998646 8 1 0 0.459454 -1.343898 -1.810764 9 6 0 0.739676 0.695097 -0.997686 10 1 0 0.460400 1.345318 -1.809956 11 1 0 -1.072794 2.444673 0.023322 12 1 0 -1.074877 -2.444713 0.021402 13 6 0 -0.729350 0.778360 1.440885 14 1 0 0.253488 1.182521 1.707124 15 1 0 -1.419187 1.140978 2.215592 16 6 0 -0.729591 -0.779818 1.440244 17 1 0 0.253391 -1.184541 1.705191 18 1 0 -1.418706 -1.142842 2.215427 19 8 0 1.823046 -1.147946 -0.249701 20 8 0 1.823241 1.147917 -0.248474 21 6 0 2.431670 -0.000332 0.334836 22 1 0 3.508359 -0.000365 0.119535 23 1 0 2.264512 -0.000972 1.420705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386539 0.000000 3 C 2.400888 2.729051 0.000000 4 C 1.407755 2.400989 1.386668 0.000000 5 H 1.088305 2.151448 3.379473 2.165167 0.000000 6 H 2.165184 3.379558 2.151633 1.088293 2.488777 7 C 2.878968 2.316659 3.024943 3.200334 3.492924 8 H 2.896114 2.528053 3.704451 3.488797 3.170348 9 C 3.200152 3.025932 2.314551 2.878072 3.956579 10 H 3.489450 3.705965 2.527463 2.896373 4.092266 11 H 3.386155 3.811810 1.089074 2.140861 4.273624 12 H 2.140827 1.089066 3.811696 3.386222 2.468797 13 C 2.920223 2.558831 1.515166 2.516883 4.007496 14 H 3.843647 3.326449 2.145654 3.382518 4.925188 15 H 3.484819 3.277863 2.124752 2.988303 4.523273 16 C 2.516999 1.515073 2.558955 2.920505 3.490483 17 H 3.382295 2.145580 3.325920 3.843463 4.285349 18 H 2.989335 2.124804 3.278763 3.486005 3.845235 19 O 3.987598 3.029972 3.928941 4.373844 4.656378 20 O 4.374035 3.930233 3.028452 3.987195 5.234004 21 C 4.709969 3.864089 3.862702 4.709676 5.547754 22 H 5.723695 4.879882 4.878465 5.723384 6.499751 23 H 4.901377 3.924935 3.923904 4.901188 5.837037 6 7 8 9 10 6 H 0.000000 7 C 3.956561 0.000000 8 H 4.091608 1.077245 0.000000 9 C 3.491916 1.389218 2.212943 0.000000 10 H 3.170343 2.212627 2.689217 1.077296 0.000000 11 H 2.468954 3.765992 4.479389 2.718183 2.630622 12 H 4.273643 2.720087 2.631120 3.766901 4.480545 13 C 3.490396 3.206013 4.060844 2.848087 3.507837 14 H 4.285588 3.328614 4.335982 2.791049 3.526920 15 H 3.844186 4.284977 5.090720 3.896749 4.447430 16 C 4.007771 2.848727 3.507288 3.205873 4.061537 17 H 4.924955 2.790706 3.525591 3.327920 4.335816 18 H 4.524537 3.897647 4.447260 4.284941 5.091727 19 O 5.233669 1.392784 2.081993 2.264946 3.241538 20 O 4.655797 2.264786 3.241883 1.393010 2.081953 21 C 5.547297 2.263015 3.209112 2.263202 3.208865 22 H 6.499249 3.065191 3.850578 3.065527 3.850176 23 H 5.836734 2.942418 3.937521 2.942491 3.937574 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214506 3.538718 0.000000 14 H 2.487416 4.214622 1.095537 0.000000 15 H 2.574035 4.217843 1.098879 1.748744 0.000000 16 C 3.538757 2.214546 1.558178 2.210983 2.183154 17 H 4.214100 2.487464 2.211022 2.367062 2.909650 18 H 4.218440 2.574264 2.183149 2.908938 2.283819 19 O 4.622482 3.186386 3.617107 3.423997 4.672142 20 O 3.184724 4.623733 3.083217 2.507924 4.072469 21 C 4.284432 4.285920 3.438278 2.833159 4.434967 22 H 5.193691 5.195240 4.506724 3.809703 5.475110 23 H 4.367089 4.368231 3.093699 2.350938 3.937706 16 17 18 19 20 16 C 0.000000 17 H 1.095560 0.000000 18 H 1.098897 1.748711 0.000000 19 O 3.083406 2.507341 4.072572 0.000000 20 O 3.617303 3.423681 4.672109 2.295864 0.000000 21 C 3.438473 2.832864 4.434789 1.424474 1.424399 22 H 4.506888 3.809382 5.474851 2.072091 2.072102 23 H 3.093806 2.350824 3.937201 2.073813 2.073843 21 22 23 21 C 0.000000 22 H 1.098004 0.000000 23 H 1.098660 1.800055 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 -2.109885 -0.702868 -0.727225 2 6 0 -1.194928 -1.364568 0.077447 3 6 0 -1.193173 1.364482 0.078981 4 6 0 -2.109322 0.704887 -0.726286 5 1 0 -2.649712 -1.242627 -1.502890 6 1 0 -2.648698 1.246149 -1.501199 7 6 0 0.758678 -0.693875 -0.971602 8 1 0 0.505731 -1.343391 -1.792944 9 6 0 0.758378 0.695342 -0.970232 10 1 0 0.506772 1.345825 -1.791288 11 1 0 -1.087517 2.444711 -0.010595 12 1 0 -1.089757 -2.444674 -0.014071 13 6 0 -0.792304 0.777951 1.417269 14 1 0 0.180983 1.181976 1.716729 15 1 0 -1.507939 1.140373 2.168304 16 6 0 -0.792594 -0.780227 1.416147 17 1 0 0.180844 -1.185085 1.714075 18 1 0 -1.507557 -1.143446 2.167462 19 8 0 1.815738 -1.147987 -0.186583 20 8 0 1.815996 1.147876 -0.184653 21 6 0 2.404291 -0.000584 0.418559 22 1 0 3.487647 -0.000611 0.239807 23 1 0 2.200491 -0.001542 1.498150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100686 1.0127126 0.9486538 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5293354057 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Exo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000590 -0.000013 0.000137 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668938 A.U. after 7 cycles NFock= 7 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 -0.000027706 0.000005194 -0.000005582 2 6 0.000035612 -0.000007960 -0.000008197 3 6 -0.000029505 -0.000008941 0.000009596 4 6 0.000025647 0.000002921 0.000006368 5 1 -0.000000806 0.000001130 0.000000982 6 1 0.000001477 0.000000648 -0.000001507 7 6 -0.000051008 -0.000007525 0.000015872 8 1 0.000011219 0.000000009 -0.000010565 9 6 0.000044513 0.000000659 -0.000016151 10 1 -0.000012138 0.000000165 0.000009690 11 1 0.000008278 -0.000001678 -0.000006459 12 1 -0.000009649 -0.000001737 0.000004586 13 6 0.000000457 0.000002773 -0.000006972 14 1 0.000006305 0.000001726 -0.000001449 15 1 0.000000243 0.000000373 0.000001738 16 6 -0.000000955 0.000002080 0.000013645 17 1 -0.000003057 -0.000000282 -0.000007361 18 1 0.000001186 0.000000875 -0.000000497 19 8 0.000011527 0.000001250 -0.000003174 20 8 -0.000008698 0.000001945 0.000003330 21 6 0.000000728 0.000002931 -0.000000005 22 1 -0.000000115 0.000003532 -0.000000412 23 1 -0.000003555 -0.000000088 0.000002524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051008 RMS 0.000012325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016751 RMS 0.000003323 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03901 0.00090 0.00117 0.00218 0.00464 Eigenvalues --- 0.00512 0.01369 0.01412 0.01472 0.01492 Eigenvalues --- 0.01791 0.01983 0.02296 0.02351 0.02519 Eigenvalues --- 0.02899 0.03112 0.03310 0.03328 0.03728 Eigenvalues --- 0.04109 0.04285 0.04726 0.04991 0.05274 Eigenvalues --- 0.05288 0.05447 0.05457 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08879 0.09346 0.11185 Eigenvalues --- 0.11771 0.12152 0.12715 0.15479 0.16202 Eigenvalues --- 0.16906 0.18909 0.23045 0.23905 0.25519 Eigenvalues --- 0.26020 0.27569 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32066 0.33292 0.33992 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40709 0.40981 0.43196 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56608 0.56445 0.17128 -0.17099 -0.14926 D63 R13 D54 D56 D33 1 0.14891 -0.13132 0.11578 -0.11557 0.10634 RFO step: Lambda0=2.290540188D-10 Lambda=-1.16279651D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032175 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62018 0.00002 0.00000 0.00012 0.00012 2.62030 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 4.37785 -0.00001 0.00000 -0.00200 -0.00200 4.37586 R5 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R6 2.86307 0.00001 0.00000 0.00009 0.00009 2.86316 R7 2.62042 -0.00002 0.00000 -0.00012 -0.00012 2.62030 R8 4.37387 0.00000 0.00000 0.00206 0.00206 4.37593 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 2.86325 0.00000 0.00000 -0.00009 -0.00009 2.86316 R11 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R12 2.03570 0.00000 0.00000 0.00005 0.00005 2.03575 R13 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63198 0.00001 0.00000 0.00022 0.00022 2.63220 R15 2.03579 0.00000 0.00000 -0.00005 -0.00005 2.03575 R16 2.63241 0.00000 0.00000 -0.00021 -0.00021 2.63219 R17 2.07026 0.00000 0.00000 0.00002 0.00002 2.07029 R18 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R19 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R20 4.44263 0.00000 0.00000 -0.00117 -0.00117 4.44145 R21 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07029 R22 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R23 4.44241 0.00000 0.00000 -0.00087 -0.00087 4.44154 R24 2.69187 0.00000 0.00000 -0.00008 -0.00009 2.69178 R25 2.69172 0.00000 0.00000 0.00006 0.00006 2.69178 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 A1 2.06756 -0.00001 0.00000 -0.00015 -0.00015 2.06741 A2 2.09932 0.00000 0.00000 0.00007 0.00007 2.09939 A3 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A4 1.72694 0.00000 0.00000 0.00041 0.00041 1.72736 A5 2.08089 0.00000 0.00000 -0.00007 -0.00007 2.08082 A6 2.09897 0.00000 0.00000 -0.00021 -0.00021 2.09877 A7 1.73923 0.00000 0.00000 0.00002 0.00002 1.73925 A8 1.63536 0.00000 0.00000 0.00043 0.00043 1.63578 A9 2.01653 0.00000 0.00000 -0.00010 -0.00010 2.01643 A10 1.72774 0.00000 0.00000 -0.00040 -0.00040 1.72735 A11 2.08075 0.00000 0.00000 0.00006 0.00006 2.08082 A12 2.09855 0.00000 0.00000 0.00023 0.00023 2.09878 A13 1.73926 0.00000 0.00000 0.00001 0.00001 1.73927 A14 1.63625 0.00000 0.00000 -0.00050 -0.00050 1.63575 A15 2.01634 0.00000 0.00000 0.00010 0.00010 2.01643 A16 2.06726 0.00001 0.00000 0.00015 0.00015 2.06741 A17 2.09056 0.00000 0.00000 -0.00002 -0.00002 2.09054 A18 2.09945 0.00000 0.00000 -0.00007 -0.00007 2.09938 A19 1.54348 0.00000 0.00000 0.00068 0.00068 1.54416 A20 1.86385 0.00000 0.00000 0.00045 0.00045 1.86430 A21 1.86543 0.00000 0.00000 0.00010 0.00010 1.86554 A22 2.21886 0.00000 0.00000 -0.00033 -0.00033 2.21853 A23 1.99474 0.00000 0.00000 -0.00022 -0.00022 1.99453 A24 1.90250 -0.00001 0.00000 -0.00022 -0.00022 1.90228 A25 1.86474 0.00000 0.00000 -0.00045 -0.00045 1.86429 A26 1.54480 0.00000 0.00000 -0.00064 -0.00064 1.54415 A27 1.86565 0.00000 0.00000 -0.00011 -0.00011 1.86554 A28 2.21819 0.00000 0.00000 0.00034 0.00034 2.21853 A29 1.90207 0.00001 0.00000 0.00020 0.00020 1.90228 A30 1.99432 0.00000 0.00000 0.00021 0.00021 1.99453 A31 1.91104 0.00000 0.00000 -0.00005 -0.00005 1.91100 A32 1.87937 0.00000 0.00000 0.00010 0.00010 1.87947 A33 1.96754 0.00000 0.00000 -0.00003 -0.00003 1.96752 A34 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A35 1.94890 0.00000 0.00000 0.00002 0.00002 1.94892 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A37 2.15567 0.00000 0.00000 0.00009 0.00009 2.15576 A38 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A39 1.91103 0.00000 0.00000 -0.00002 -0.00002 1.91101 A40 1.87953 0.00000 0.00000 -0.00007 -0.00007 1.87946 A41 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A42 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84421 0.00000 0.00000 0.00006 0.00006 1.84427 A44 2.15595 0.00000 0.00000 -0.00024 -0.00024 2.15572 A45 1.86543 0.00000 0.00000 0.00002 0.00002 1.86546 A46 1.86551 0.00000 0.00000 -0.00005 -0.00005 1.86546 A47 1.87434 0.00000 0.00000 -0.00001 -0.00001 1.87433 A48 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A49 1.91782 0.00000 0.00000 0.00007 0.00007 1.91789 A50 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A51 1.91795 0.00000 0.00000 -0.00007 -0.00007 1.91789 A52 1.92090 0.00000 0.00000 0.00001 0.00001 1.92091 A53 1.05515 0.00000 0.00000 0.00028 0.00028 1.05543 A54 1.82375 0.00000 0.00000 0.00007 0.00007 1.82382 A55 1.82354 0.00000 0.00000 0.00031 0.00031 1.82385 D1 -1.13873 0.00000 0.00000 -0.00010 -0.00010 -1.13883 D2 -2.99596 0.00000 0.00000 -0.00036 -0.00036 -2.99632 D3 0.60033 0.00000 0.00000 0.00060 0.00060 0.60094 D4 1.76033 0.00000 0.00000 -0.00037 -0.00037 1.75996 D5 -0.09690 0.00000 0.00000 -0.00063 -0.00063 -0.09753 D6 -2.78380 0.00000 0.00000 0.00034 0.00033 -2.78346 D7 0.00054 -0.00001 0.00000 -0.00053 -0.00053 0.00000 D8 2.90032 0.00000 0.00000 -0.00026 -0.00026 2.90006 D9 -2.89978 0.00000 0.00000 -0.00027 -0.00027 -2.90005 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -1.25632 0.00000 0.00000 0.00010 0.00010 -1.25622 D12 0.98643 0.00000 0.00000 0.00009 0.00009 0.98652 D13 3.02069 0.00000 0.00000 0.00010 0.00010 3.02079 D14 0.87088 0.00000 0.00000 0.00015 0.00015 0.87104 D15 3.11363 0.00000 0.00000 0.00014 0.00014 3.11377 D16 -1.13529 0.00000 0.00000 0.00015 0.00015 -1.13514 D17 2.90756 0.00000 0.00000 0.00015 0.00015 2.90771 D18 -1.13287 0.00000 0.00000 0.00013 0.00013 -1.13274 D19 0.90139 0.00000 0.00000 0.00015 0.00015 0.90153 D20 -0.56836 0.00000 0.00000 -0.00089 -0.00089 -0.56925 D21 -2.74919 0.00000 0.00000 -0.00088 -0.00088 -2.75007 D22 1.53683 0.00000 0.00000 -0.00090 -0.00090 1.53593 D23 1.22235 0.00000 0.00000 -0.00018 -0.00018 1.22217 D24 -0.95848 0.00000 0.00000 -0.00017 -0.00017 -0.95866 D25 -2.95564 0.00000 0.00000 -0.00019 -0.00019 -2.95584 D26 3.01196 0.00000 0.00000 0.00004 0.00004 3.01200 D27 0.83112 0.00000 0.00000 0.00004 0.00004 0.83117 D28 -1.16603 0.00000 0.00000 0.00002 0.00002 -1.16601 D29 1.13892 0.00000 0.00000 -0.00011 -0.00011 1.13881 D30 -1.75959 0.00000 0.00000 -0.00040 -0.00040 -1.75999 D31 2.99665 0.00000 0.00000 -0.00034 -0.00034 2.99631 D32 0.09814 0.00000 0.00000 -0.00062 -0.00062 0.09752 D33 -0.60157 0.00000 0.00000 0.00066 0.00066 -0.60091 D34 2.78310 0.00000 0.00000 0.00037 0.00037 2.78348 D35 -0.98660 0.00000 0.00000 0.00010 0.00010 -0.98650 D36 1.25610 0.00000 0.00000 0.00014 0.00014 1.25624 D37 -3.02091 0.00000 0.00000 0.00014 0.00014 -3.02077 D38 -3.11390 0.00000 0.00000 0.00015 0.00015 -3.11376 D39 -0.87120 0.00000 0.00000 0.00019 0.00019 -0.87102 D40 1.13497 0.00000 0.00000 0.00019 0.00019 1.13516 D41 1.13260 0.00000 0.00000 0.00016 0.00016 1.13275 D42 -2.90789 0.00000 0.00000 0.00020 0.00020 -2.90769 D43 -0.90171 0.00000 0.00000 0.00020 0.00020 -0.90151 D44 2.75095 0.00000 0.00000 -0.00096 -0.00096 2.74999 D45 -1.53504 0.00000 0.00000 -0.00098 -0.00098 -1.53602 D46 0.57011 0.00000 0.00000 -0.00094 -0.00094 0.56917 D47 0.95884 0.00000 0.00000 -0.00024 -0.00024 0.95860 D48 2.95604 0.00000 0.00000 -0.00026 -0.00026 2.95578 D49 -1.22200 0.00000 0.00000 -0.00022 -0.00022 -1.22222 D50 -0.83121 0.00000 0.00000 -0.00001 -0.00001 -0.83123 D51 1.16598 0.00000 0.00000 -0.00003 -0.00003 1.16595 D52 -3.01206 0.00000 0.00000 0.00001 0.00001 -3.01205 D53 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00000 D54 -1.76684 0.00000 0.00000 0.00103 0.00103 -1.76581 D55 2.01002 0.00000 0.00000 -0.00030 -0.00030 2.00972 D56 1.76473 0.00001 0.00000 0.00108 0.00108 1.76582 D57 -0.00215 0.00001 0.00000 0.00216 0.00216 0.00001 D58 -2.50847 0.00000 0.00000 0.00083 0.00083 -2.50765 D59 -2.00943 0.00000 0.00000 -0.00029 -0.00029 -2.00972 D60 2.50687 0.00000 0.00000 0.00079 0.00079 2.50766 D61 0.00055 -0.00001 0.00000 -0.00054 -0.00054 0.00000 D62 -1.91028 0.00000 0.00000 0.00016 0.00016 -1.91012 D63 2.69626 0.00000 0.00000 -0.00059 -0.00059 2.69567 D64 0.09817 0.00001 0.00000 0.00063 0.00063 0.09880 D65 1.91035 0.00000 0.00000 -0.00024 -0.00024 1.91011 D66 -0.09904 0.00000 0.00000 0.00024 0.00024 -0.09880 D67 -2.69472 0.00000 0.00000 -0.00096 -0.00096 -2.69568 D68 -1.77032 0.00000 0.00000 -0.00095 -0.00095 -1.77127 D69 2.49322 0.00000 0.00000 -0.00102 -0.00102 2.49220 D70 0.42128 0.00000 0.00000 -0.00100 -0.00100 0.42028 D71 -0.00094 0.00000 0.00000 0.00099 0.00099 0.00005 D72 2.15907 0.00000 0.00000 0.00098 0.00098 2.16005 D73 -2.09018 0.00000 0.00000 0.00106 0.00106 -2.08912 D74 -2.16100 0.00000 0.00000 0.00106 0.00106 -2.15994 D75 -0.00098 0.00000 0.00000 0.00105 0.00105 0.00007 D76 2.03295 0.00000 0.00000 0.00112 0.00112 2.03407 D77 2.08814 0.00000 0.00000 0.00110 0.00110 2.08924 D78 -2.03503 0.00000 0.00000 0.00109 0.00109 -2.03394 D79 -0.00110 0.00000 0.00000 0.00116 0.00116 0.00007 D80 -0.45496 0.00000 0.00000 0.00055 0.00055 -0.45441 D81 1.26678 0.00000 0.00000 0.00092 0.00092 1.26771 D82 1.77173 0.00000 0.00000 -0.00054 -0.00054 1.77120 D83 -0.41981 0.00000 0.00000 -0.00056 -0.00056 -0.42037 D84 -2.49168 0.00000 0.00000 -0.00060 -0.00060 -2.49228 D85 0.45431 0.00000 0.00000 0.00014 0.00014 0.45444 D86 -1.26780 0.00000 0.00000 0.00018 0.00018 -1.26762 D87 -0.15771 0.00000 0.00000 -0.00048 -0.00048 -0.15819 D88 -2.24028 0.00000 0.00000 -0.00044 -0.00044 -2.24072 D89 1.92793 0.00000 0.00000 -0.00053 -0.00053 1.92741 D90 0.15804 0.00000 0.00000 0.00015 0.00015 0.15819 D91 2.24055 0.00000 0.00000 0.00017 0.00017 2.24072 D92 -1.92752 0.00000 0.00000 0.00011 0.00011 -1.92741 D93 -1.57625 0.00000 0.00000 -0.00015 -0.00015 -1.57639 D94 -0.48260 0.00000 0.00000 0.00020 0.00020 -0.48240 D95 0.48255 0.00000 0.00000 -0.00016 -0.00016 0.48240 D96 1.57620 0.00000 0.00000 0.00019 0.00019 1.57639 D97 2.59486 0.00000 0.00000 -0.00026 -0.00026 2.59459 D98 -2.59469 0.00000 0.00000 0.00009 0.00009 -2.59460 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001240 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-5.802509D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3865 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3167 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3867 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3146 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5152 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0772 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3928 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,20) 1.393 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,23) 2.3509 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0956 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,23) 2.3508 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4623 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2821 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7778 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9465 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2264 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2624 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6505 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.6991 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5385 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9923 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2182 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2379 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6523 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.75 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5275 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4454 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7803 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2896 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.435 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.7909 -DE/DX = 0.0 ! ! A21 A(2,7,19) 106.8815 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1312 -DE/DX = 0.0 ! ! A23 A(8,7,19) 114.2904 -DE/DX = 0.0 ! ! A24 A(9,7,19) 109.0053 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8418 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5103 -DE/DX = 0.0 ! ! A27 A(3,9,20) 106.8938 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.0929 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9808 -DE/DX = 0.0 ! ! A30 A(10,9,20) 114.266 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4948 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6798 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.732 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6713 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6635 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2798 -DE/DX = 0.0 ! ! A37 A(13,14,23) 123.5107 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7289 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.494 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6892 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6652 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2785 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6656 -DE/DX = 0.0 ! ! A44 A(16,17,23) 123.5269 -DE/DX = 0.0 ! ! A45 A(7,19,21) 106.8814 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.8859 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3916 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7843 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.883 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7904 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8906 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0594 -DE/DX = 0.0 ! ! A53 A(14,23,17) 60.4559 -DE/DX = 0.0 ! ! A54 A(14,23,21) 104.4934 -DE/DX = 0.0 ! ! A55 A(17,23,21) 104.4811 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2443 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6559 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.3965 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8595 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5521 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4997 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0307 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1759 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.145 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9819 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5182 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 173.0725 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.898 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.3981 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.0476 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5912 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9087 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 51.6456 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.5647 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5172 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0541 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0355 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.917 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3457 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5724 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6199 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8088 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2555 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8169 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6953 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.623 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4676 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4601 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5281 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9692 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -173.0853 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4136 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9163 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.0293 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.8929 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.6098 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -51.6642 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.6179 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.9513 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6647 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9376 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3684 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0155 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.625 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8058 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5781 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0024 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.2324 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 115.1657 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1119 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.123 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -143.7248 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -115.1321 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 143.6331 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0312 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -109.4512 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 154.4843 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 5.6247 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 109.4551 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -5.6747 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -154.3963 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -101.432 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 142.8512 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 24.1378 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.054 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7059 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7585 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.8159 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.056 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.4796 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.6416 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5985 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0629 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -26.0671 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 72.5812 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 101.5129 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -24.0535 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -142.7627 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 26.0299 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -72.6394 -DE/DX = 0.0 ! ! D87 D(7,19,21,20) -9.0361 -DE/DX = 0.0 ! ! D88 D(7,19,21,22) -128.3587 -DE/DX = 0.0 ! ! D89 D(7,19,21,23) 110.4625 -DE/DX = 0.0 ! ! D90 D(9,20,21,19) 9.0552 -DE/DX = 0.0 ! ! D91 D(9,20,21,22) 128.3739 -DE/DX = 0.0 ! ! D92 D(9,20,21,23) -110.4385 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) -90.3122 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) -27.651 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) 27.6484 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) 90.3095 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.6743 -DE/DX = 0.0 ! ! D98 D(22,21,23,17) -148.6645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118646 -0.703170 -0.657359 2 6 0 -1.176952 -1.364584 0.116099 3 6 0 -1.175299 1.364466 0.116749 4 6 0 -2.118129 0.704585 -0.656863 5 1 0 -2.684375 -1.243190 -1.414153 6 1 0 -2.683444 1.245587 -1.413248 7 6 0 0.740007 -0.694121 -0.998646 8 1 0 0.459454 -1.343898 -1.810764 9 6 0 0.739676 0.695097 -0.997686 10 1 0 0.460400 1.345318 -1.809956 11 1 0 -1.072794 2.444673 0.023322 12 1 0 -1.074877 -2.444713 0.021402 13 6 0 -0.729350 0.778360 1.440885 14 1 0 0.253488 1.182521 1.707124 15 1 0 -1.419187 1.140978 2.215592 16 6 0 -0.729591 -0.779818 1.440244 17 1 0 0.253391 -1.184541 1.705191 18 1 0 -1.418706 -1.142842 2.215427 19 8 0 1.823046 -1.147946 -0.249701 20 8 0 1.823241 1.147917 -0.248474 21 6 0 2.431670 -0.000332 0.334836 22 1 0 3.508359 -0.000365 0.119535 23 1 0 2.264512 -0.000972 1.420705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386539 0.000000 3 C 2.400888 2.729051 0.000000 4 C 1.407755 2.400989 1.386668 0.000000 5 H 1.088305 2.151448 3.379473 2.165167 0.000000 6 H 2.165184 3.379558 2.151633 1.088293 2.488777 7 C 2.878968 2.316659 3.024943 3.200334 3.492924 8 H 2.896114 2.528053 3.704451 3.488797 3.170348 9 C 3.200152 3.025932 2.314551 2.878072 3.956579 10 H 3.489450 3.705965 2.527463 2.896373 4.092266 11 H 3.386155 3.811810 1.089074 2.140861 4.273624 12 H 2.140827 1.089066 3.811696 3.386222 2.468797 13 C 2.920223 2.558831 1.515166 2.516883 4.007496 14 H 3.843647 3.326449 2.145654 3.382518 4.925188 15 H 3.484819 3.277863 2.124752 2.988303 4.523273 16 C 2.516999 1.515073 2.558955 2.920505 3.490483 17 H 3.382295 2.145580 3.325920 3.843463 4.285349 18 H 2.989335 2.124804 3.278763 3.486005 3.845235 19 O 3.987598 3.029972 3.928941 4.373844 4.656378 20 O 4.374035 3.930233 3.028452 3.987195 5.234004 21 C 4.709969 3.864089 3.862702 4.709676 5.547754 22 H 5.723695 4.879882 4.878465 5.723384 6.499751 23 H 4.901377 3.924935 3.923904 4.901188 5.837037 6 7 8 9 10 6 H 0.000000 7 C 3.956561 0.000000 8 H 4.091608 1.077245 0.000000 9 C 3.491916 1.389218 2.212943 0.000000 10 H 3.170343 2.212627 2.689217 1.077296 0.000000 11 H 2.468954 3.765992 4.479389 2.718183 2.630622 12 H 4.273643 2.720087 2.631120 3.766901 4.480545 13 C 3.490396 3.206013 4.060844 2.848087 3.507837 14 H 4.285588 3.328614 4.335982 2.791049 3.526920 15 H 3.844186 4.284977 5.090720 3.896749 4.447430 16 C 4.007771 2.848727 3.507288 3.205873 4.061537 17 H 4.924955 2.790706 3.525591 3.327920 4.335816 18 H 4.524537 3.897647 4.447260 4.284941 5.091727 19 O 5.233669 1.392784 2.081993 2.264946 3.241538 20 O 4.655797 2.264786 3.241883 1.393010 2.081953 21 C 5.547297 2.263015 3.209112 2.263202 3.208865 22 H 6.499249 3.065191 3.850578 3.065527 3.850176 23 H 5.836734 2.942418 3.937521 2.942491 3.937574 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214506 3.538718 0.000000 14 H 2.487416 4.214622 1.095537 0.000000 15 H 2.574035 4.217843 1.098879 1.748744 0.000000 16 C 3.538757 2.214546 1.558178 2.210983 2.183154 17 H 4.214100 2.487464 2.211022 2.367062 2.909650 18 H 4.218440 2.574264 2.183149 2.908938 2.283819 19 O 4.622482 3.186386 3.617107 3.423997 4.672142 20 O 3.184724 4.623733 3.083217 2.507924 4.072469 21 C 4.284432 4.285920 3.438278 2.833159 4.434967 22 H 5.193691 5.195240 4.506724 3.809703 5.475110 23 H 4.367089 4.368231 3.093699 2.350938 3.937706 16 17 18 19 20 16 C 0.000000 17 H 1.095560 0.000000 18 H 1.098897 1.748711 0.000000 19 O 3.083406 2.507341 4.072572 0.000000 20 O 3.617303 3.423681 4.672109 2.295864 0.000000 21 C 3.438473 2.832864 4.434789 1.424474 1.424399 22 H 4.506888 3.809382 5.474851 2.072091 2.072102 23 H 3.093806 2.350824 3.937201 2.073813 2.073843 21 22 23 21 C 0.000000 22 H 1.098004 0.000000 23 H 1.098660 1.800055 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 -2.109885 -0.702868 -0.727225 2 6 0 -1.194928 -1.364568 0.077447 3 6 0 -1.193173 1.364482 0.078981 4 6 0 -2.109322 0.704887 -0.726286 5 1 0 -2.649712 -1.242627 -1.502890 6 1 0 -2.648698 1.246149 -1.501199 7 6 0 0.758678 -0.693875 -0.971602 8 1 0 0.505731 -1.343391 -1.792944 9 6 0 0.758378 0.695342 -0.970232 10 1 0 0.506772 1.345825 -1.791288 11 1 0 -1.087517 2.444711 -0.010595 12 1 0 -1.089757 -2.444674 -0.014071 13 6 0 -0.792304 0.777951 1.417269 14 1 0 0.180983 1.181976 1.716729 15 1 0 -1.507939 1.140373 2.168304 16 6 0 -0.792594 -0.780227 1.416147 17 1 0 0.180844 -1.185085 1.714075 18 1 0 -1.507557 -1.143446 2.167462 19 8 0 1.815738 -1.147987 -0.186583 20 8 0 1.815996 1.147876 -0.184653 21 6 0 2.404291 -0.000584 0.418559 22 1 0 3.487647 -0.000611 0.239807 23 1 0 2.200491 -0.001542 1.498150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100686 1.0127126 0.9486538 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84205 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02722 1.09207 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42711 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93560 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16026 2.23009 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27985 2.29195 2.30957 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52228 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00111 0.00037 0.00019 0.00040 0.00110 7 3PX -0.00043 0.00016 0.00024 -0.00002 0.00054 8 3PY -0.00010 0.00025 0.00025 -0.00018 0.00035 9 3PZ -0.00024 0.00015 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 11 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00002 0.00000 0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 17 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 18 2PX 0.00002 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00109 -0.00038 -0.00079 0.00151 -0.00367 22 3PX -0.00008 -0.00010 -0.00019 0.00091 -0.00075 23 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 24 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 25 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 4ZZ 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170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00072 0.00011 0.00087 173 2PX 0.00181 0.00001 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00074 175 2PZ 0.00188 -0.00009 0.00043 0.00002 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00000 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00092 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00005 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42801 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42492 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08853 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03334 0.09739 0.00000 0.00387 187 2S -0.00112 0.01681 0.05687 0.00000 0.00315 188 23 H 1S -0.00189 0.03298 0.00486 0.00000 0.09574 189 2S -0.00105 0.01599 0.00407 0.00000 0.05687 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06206 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04872 0.00000 0.00027 0.00896 187 2S 0.02109 0.04009 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00167 0.00000 0.04187 -0.00142 189 2S 0.03017 0.00183 0.00000 0.02578 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11455 0.16576 188 23 H 1S -0.00073 -0.01186 0.22401 189 2S -0.01284 -0.04733 0.12137 0.19873 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70503 3 2PX 0.64891 4 2PY 0.74799 5 2PZ 0.68315 6 3S 0.50001 7 3PX 0.32206 8 3PY 0.20197 9 3PZ 0.30107 10 4XX -0.01177 11 4YY 0.00154 12 4ZZ -0.00526 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70384 18 2PX 0.61233 19 2PY 0.72538 20 2PZ 0.68249 21 3S 0.59607 22 3PX 0.32779 23 3PY 0.24306 24 3PZ 0.25794 25 4XX -0.01516 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00661 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70382 33 2PX 0.61237 34 2PY 0.72532 35 2PZ 0.68242 36 3S 0.59632 37 3PX 0.32759 38 3PY 0.24315 39 3PZ 0.25793 40 4XX -0.01514 41 4YY 0.01156 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70499 48 2PX 0.64897 49 2PY 0.74791 50 2PZ 0.68318 51 3S 0.50004 52 3PX 0.32191 53 3PY 0.20210 54 3PZ 0.30109 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35111 65 7 C 1S 1.99219 66 2S 0.70396 67 2PX 0.59320 68 2PY 0.75705 69 2PZ 0.65435 70 3S 0.49486 71 3PX 0.25387 72 3PY 0.17394 73 3PZ 0.26765 74 4XX -0.00743 75 4YY 0.00525 76 4ZZ -0.00002 77 4XY 0.01113 78 4XZ 0.01090 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30211 82 9 C 1S 1.99219 83 2S 0.70392 84 2PX 0.59315 85 2PY 0.75713 86 2PZ 0.65424 87 3S 0.49510 88 3PX 0.25387 89 3PY 0.17404 90 3PZ 0.26757 91 4XX -0.00742 92 4YY 0.00528 93 4ZZ -0.00003 94 4XY 0.01111 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52971 98 2S 0.30215 99 11 H 1S 0.53359 100 2S 0.34360 101 12 H 1S 0.53358 102 2S 0.34362 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72500 106 2PY 0.68459 107 2PZ 0.69613 108 3S 0.58933 109 3PX 0.33283 110 3PY 0.27006 111 3PZ 0.28728 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32148 120 15 H 1S 0.52953 121 2S 0.32408 122 16 C 1S 1.99220 123 2S 0.68131 124 2PX 0.72497 125 2PY 0.68461 126 2PZ 0.69615 127 3S 0.58935 128 3PX 0.33284 129 3PY 0.27014 130 3PZ 0.28726 131 4XX 0.00504 132 4YY -0.00216 133 4ZZ -0.00062 134 4XY 0.00717 135 4XZ 0.00968 136 4YZ 0.00761 137 17 H 1S 0.53198 138 2S 0.32147 139 18 H 1S 0.52953 140 2S 0.32410 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93698 144 2PY 0.96368 145 2PZ 1.01224 146 3S 1.00624 147 3PX 0.52120 148 3PY 0.55968 149 3PZ 0.56867 150 4XX 0.00128 151 4YY -0.00123 152 4ZZ -0.00483 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89931 158 2PX 0.93692 159 2PY 0.96344 160 2PZ 1.01253 161 3S 1.00627 162 3PX 0.52120 163 3PY 0.55953 164 3PZ 0.56896 165 4XX 0.00129 166 4YY -0.00121 167 4ZZ -0.00485 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.72997 174 2PY 0.53059 175 2PZ 0.72497 176 3S 0.45533 177 3PX 0.24760 178 3PY 0.09849 179 3PZ 0.23705 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54013 187 2S 0.30935 188 23 H 1S 0.54161 189 2S 0.31782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905917 0.553587 -0.043921 0.509928 0.367123 -0.051738 2 C 0.553587 4.999132 -0.022709 -0.043971 -0.052125 0.006076 3 C -0.043921 -0.022709 4.999408 0.553246 0.006078 -0.052129 4 C 0.509928 -0.043971 0.553246 4.906566 -0.051763 0.367139 5 H 0.367123 -0.052125 0.006078 -0.051763 0.624233 -0.007408 6 H -0.051738 0.006076 -0.052129 0.367139 -0.007408 0.624207 7 C -0.016795 0.109538 -0.006331 -0.022862 0.000632 -0.000075 8 H -0.004212 -0.018581 0.001040 0.002110 0.000297 0.000020 9 C -0.022809 -0.006315 0.109780 -0.016999 -0.000073 0.000629 10 H 0.002103 0.001041 -0.018680 -0.004217 0.000020 0.000299 11 H 0.007381 0.000138 0.361910 -0.042418 -0.000145 -0.007993 12 H -0.042415 0.361917 0.000136 0.007378 -0.007996 -0.000145 13 C -0.031233 -0.033030 0.374444 -0.023506 -0.000156 0.005697 14 H 0.001072 0.001393 -0.033814 0.003497 0.000017 -0.000199 15 H 0.001692 0.002378 -0.039432 -0.005873 -0.000001 -0.000050 16 C -0.023533 0.374513 -0.033018 -0.031227 0.005699 -0.000155 17 H 0.003489 -0.033809 0.001384 0.001075 -0.000199 0.000017 18 H -0.005855 -0.039440 0.002390 0.001684 -0.000050 -0.000001 19 O 0.000577 -0.010786 -0.000390 0.000475 -0.000014 0.000001 20 O 0.000473 -0.000387 -0.010807 0.000583 0.000001 -0.000014 21 C -0.000126 0.000262 0.000260 -0.000127 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000061 0.000712 0.000715 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016795 -0.004212 -0.022809 0.002103 0.007381 -0.042415 2 C 0.109538 -0.018581 -0.006315 0.001041 0.000138 0.361917 3 C -0.006331 0.001040 0.109780 -0.018680 0.361910 0.000136 4 C -0.022862 0.002110 -0.016999 -0.004217 -0.042418 0.007378 5 H 0.000632 0.000297 -0.000073 0.000020 -0.000145 -0.007996 6 H -0.000075 0.000020 0.000629 0.000299 -0.007993 -0.000145 7 C 4.923591 0.381024 0.490225 -0.042174 0.001103 -0.008886 8 H 0.381024 0.540627 -0.042183 -0.000191 -0.000034 -0.000376 9 C 0.490225 -0.042183 4.923834 0.381031 -0.008920 0.001096 10 H -0.042174 -0.000191 0.381031 0.540783 -0.000384 -0.000033 11 H 0.001103 -0.000034 -0.008920 -0.000384 0.613636 -0.000004 12 H -0.008886 -0.000376 0.001096 -0.000033 -0.000004 0.613632 13 C -0.014440 0.000286 -0.004162 0.000466 -0.051194 0.005215 14 H 0.000554 -0.000050 -0.010485 0.000522 -0.000667 -0.000156 15 H 0.000341 0.000003 0.002067 -0.000059 -0.000657 -0.000112 16 C -0.004078 0.000456 -0.014398 0.000285 0.005215 -0.051204 17 H -0.010525 0.000522 0.000553 -0.000050 -0.000156 -0.000665 18 H 0.002062 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O 0.230704 -0.036727 -0.039175 0.002500 -0.000011 0.000523 20 O -0.039170 0.002501 0.230583 -0.036739 0.000524 -0.000011 21 C -0.058168 0.005651 -0.058184 0.005647 -0.000038 -0.000038 22 H 0.003978 0.000081 0.003985 0.000082 0.000000 0.000000 23 H 0.004893 -0.000393 0.004881 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031233 0.001072 0.001692 -0.023533 0.003489 -0.005855 2 C -0.033030 0.001393 0.002378 0.374513 -0.033809 -0.039440 3 C 0.374444 -0.033814 -0.039432 -0.033018 0.001384 0.002390 4 C -0.023506 0.003497 -0.005873 -0.031227 0.001075 0.001684 5 H -0.000156 0.000017 -0.000001 0.005699 -0.000199 -0.000050 6 H 0.005697 -0.000199 -0.000050 -0.000155 0.000017 -0.000001 7 C -0.014440 0.000554 0.000341 -0.004078 -0.010525 0.002062 8 H 0.000286 -0.000050 0.000003 0.000456 0.000522 -0.000059 9 C -0.004162 -0.010485 0.002067 -0.014398 0.000553 0.000341 10 H 0.000466 0.000522 -0.000059 0.000285 -0.000050 0.000003 11 H -0.051194 -0.000667 -0.000657 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051204 -0.000665 -0.000656 13 C 5.060597 0.352762 0.375813 0.333674 -0.027668 -0.034070 14 H 0.352762 0.605917 -0.042558 -0.027678 -0.012410 0.004403 15 H 0.375813 -0.042558 0.602083 -0.034052 0.004407 -0.012448 16 C 0.333674 -0.027678 -0.034052 5.060547 0.352735 0.375832 17 H -0.027668 -0.012410 0.004407 0.352735 0.605961 -0.042582 18 H -0.034070 0.004403 -0.012448 0.375832 -0.042582 0.602111 19 O 0.000323 0.000123 -0.000028 -0.004501 0.013091 0.000029 20 O -0.004490 0.013062 0.000029 0.000317 0.000124 -0.000028 21 C -0.000444 -0.000290 -0.000014 -0.000448 -0.000292 -0.000014 22 H 0.000065 0.000258 -0.000002 0.000065 0.000259 -0.000002 23 H 0.000520 -0.001798 0.000088 0.000525 -0.001805 0.000088 19 20 21 22 23 1 C 0.000577 0.000473 -0.000126 0.000006 -0.000061 2 C -0.010786 -0.000387 0.000262 -0.000074 0.000712 3 C -0.000390 -0.010807 0.000260 -0.000074 0.000715 4 C 0.000475 0.000583 -0.000127 0.000006 -0.000062 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230704 -0.039170 -0.058168 0.003978 0.004893 8 H -0.036727 0.002501 0.005651 0.000081 -0.000393 9 C -0.039175 0.230583 -0.058184 0.003985 0.004881 10 H 0.002500 -0.036739 0.005647 0.000082 -0.000394 11 H -0.000011 0.000524 -0.000038 0.000000 0.000009 12 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 13 C 0.000323 -0.004490 -0.000444 0.000065 0.000520 14 H 0.000123 0.013062 -0.000290 0.000258 -0.001798 15 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 16 C -0.004501 0.000317 -0.000448 0.000065 0.000525 17 H 0.013091 0.000124 -0.000292 0.000259 -0.001805 18 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 19 O 8.190467 -0.042482 0.255605 -0.035476 -0.050926 20 O -0.042482 8.190668 0.255706 -0.035485 -0.050929 21 C 0.255605 0.255706 4.669041 0.366212 0.360633 22 H -0.035476 -0.035485 0.366212 0.618351 -0.072757 23 H -0.050926 -0.050929 0.360633 -0.072757 0.665482 Mulliken charges: 1 1 C -0.110649 2 C -0.149458 3 C -0.149486 4 C -0.110663 5 H 0.115830 6 H 0.115821 7 C 0.074858 8 H 0.168186 9 C 0.074698 10 H 0.168141 11 H 0.122817 12 H 0.122792 13 C -0.285468 14 H 0.146524 15 H 0.146384 16 C -0.285571 17 H 0.146546 18 H 0.146374 19 O -0.473901 20 O -0.474029 21 C 0.199165 22 H 0.150519 23 H 0.140570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005181 2 C -0.026666 3 C -0.026669 4 C 0.005158 7 C 0.243045 9 C 0.242839 13 C 0.007440 16 C 0.007348 19 O -0.473901 20 O -0.474029 21 C 0.490255 Electronic spatial extent (au): = 1462.9089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2915 Y= -0.0009 Z= -0.2506 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0608 YY= -66.2576 ZZ= -61.0978 XY= -0.0027 XZ= 2.5913 YZ= -0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5887 YY= -1.7855 ZZ= 3.3743 XY= -0.0027 XZ= 2.5913 YZ= -0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3372 YYY= 0.0084 ZZZ= -4.5879 XYY= -4.5856 XXY= -0.0132 XXZ= 2.3231 XZZ= 4.2932 YZZ= -0.0047 YYZ= -4.6297 XYZ= -0.0094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3928 YYYY= -454.0222 ZZZZ= -400.8089 XXXY= -0.0311 XXXZ= 25.2359 YYYX= 0.0021 YYYZ= -0.0027 ZZZX= -1.4164 ZZZY= 0.0192 XXYY= -270.3154 XXZZ= -230.4638 YYZZ= -137.0173 XXYZ= -0.0193 YYXZ= 2.4748 ZZXY= 0.0051 N-N= 6.505293354057D+02 E-N=-2.466027263189D+03 KE= 4.958566989968D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176872 29.026248 2 O -19.176793 29.026255 3 O -10.292298 15.888379 4 O -10.238598 15.880971 5 O -10.238016 15.892083 6 O -10.186444 15.888648 7 O -10.186402 15.885867 8 O -10.180368 15.882765 9 O -10.180192 15.889177 10 O -10.169362 15.876097 11 O -10.168859 15.885780 12 O -1.107167 2.296514 13 O -1.013194 2.785726 14 O -0.829083 1.400527 15 O -0.765909 1.721693 16 O -0.733693 1.473749 17 O -0.728676 1.513930 18 O -0.643758 1.895226 19 O -0.614530 1.756571 20 O -0.603986 1.457176 21 O -0.584675 1.408521 22 O -0.532372 1.336104 23 O -0.511529 1.178852 24 O -0.494177 0.996016 25 O -0.470195 1.352497 26 O -0.446715 1.573901 27 O -0.443553 1.142408 28 O -0.441056 1.574301 29 O -0.405579 1.357448 30 O -0.397902 1.212972 31 O -0.389632 1.719225 32 O -0.384145 1.292257 33 O -0.373277 1.574790 34 O -0.355256 2.367166 35 O -0.348813 1.413614 36 O -0.328582 1.796816 37 O -0.319425 1.469994 38 O -0.317077 1.391314 39 O -0.286256 1.368486 40 O -0.198003 1.279576 41 O -0.185595 1.798712 42 V -0.006984 1.479551 43 V 0.010187 1.673683 44 V 0.083777 0.939956 45 V 0.112321 0.984378 46 V 0.119130 1.770334 47 V 0.122479 1.842311 48 V 0.123162 1.000517 49 V 0.135171 1.073482 50 V 0.144247 1.535403 51 V 0.145257 1.041240 52 V 0.163939 1.653310 53 V 0.171446 1.388472 54 V 0.177646 1.367724 55 V 0.192701 1.270983 56 V 0.197765 2.353183 57 V 0.203003 1.219662 58 V 0.228848 1.314875 59 V 0.236117 1.143509 60 V 0.242709 1.412253 61 V 0.249119 1.439821 62 V 0.304392 1.683467 63 V 0.313626 1.479590 64 V 0.326620 1.752164 65 V 0.370134 2.525736 66 V 0.432160 1.929594 67 V 0.473977 1.814288 68 V 0.477968 1.842633 69 V 0.491398 1.615946 70 V 0.508291 2.036185 71 V 0.523166 2.095721 72 V 0.546526 2.522331 73 V 0.547875 1.756178 74 V 0.548670 2.108256 75 V 0.568901 2.371447 76 V 0.579349 2.171834 77 V 0.607435 2.323781 78 V 0.613357 1.950970 79 V 0.618231 1.942507 80 V 0.636311 2.358933 81 V 0.663093 2.521654 82 V 0.678634 2.531998 83 V 0.712836 2.399541 84 V 0.722931 2.418543 85 V 0.740945 2.512554 86 V 0.751906 2.579637 87 V 0.775357 2.174207 88 V 0.795756 2.393665 89 V 0.798768 2.614790 90 V 0.810681 2.533363 91 V 0.828475 2.500817 92 V 0.842052 2.285612 93 V 0.854433 2.766086 94 V 0.864511 2.706376 95 V 0.880609 2.597141 96 V 0.884456 2.489831 97 V 0.885201 2.710195 98 V 0.887091 2.868275 99 V 0.898058 2.577299 100 V 0.913822 2.700626 101 V 0.937170 2.656058 102 V 0.940293 2.589345 103 V 0.951224 2.714889 104 V 1.007940 2.256274 105 V 1.014399 2.335868 106 V 1.022971 2.836224 107 V 1.027218 2.465377 108 V 1.092066 3.076144 109 V 1.099191 2.654692 110 V 1.114149 2.823042 111 V 1.149197 2.615992 112 V 1.151833 2.999901 113 V 1.189423 2.470839 114 V 1.204055 2.548081 115 V 1.251287 2.394802 116 V 1.264410 2.522651 117 V 1.367264 2.620218 118 V 1.370431 2.851720 119 V 1.398330 2.557533 120 V 1.427112 2.655545 121 V 1.432158 2.569742 122 V 1.438582 2.643563 123 V 1.475733 2.604511 124 V 1.492049 2.727394 125 V 1.526430 2.731794 126 V 1.585294 2.729146 127 V 1.639979 2.848182 128 V 1.661072 2.867786 129 V 1.720432 2.847694 130 V 1.723418 2.956044 131 V 1.758449 2.890026 132 V 1.770892 3.084059 133 V 1.794195 3.089677 134 V 1.860004 3.080331 135 V 1.877767 3.223104 136 V 1.885336 3.369051 137 V 1.908418 3.243850 138 V 1.935595 3.247680 139 V 1.958248 3.419615 140 V 1.976511 3.549566 141 V 1.978370 3.699556 142 V 1.981025 3.551322 143 V 2.000547 3.502605 144 V 2.019373 3.666206 145 V 2.041564 3.521413 146 V 2.088886 3.490908 147 V 2.120238 3.689727 148 V 2.140802 3.517742 149 V 2.160256 3.640842 150 V 2.230087 3.505903 151 V 2.254874 3.549594 152 V 2.262042 3.557654 153 V 2.279847 3.600136 154 V 2.291949 3.680110 155 V 2.309569 3.817508 156 V 2.318538 3.601924 157 V 2.371176 3.779126 158 V 2.401507 3.844962 159 V 2.434364 3.875141 160 V 2.448093 3.771410 161 V 2.451441 3.854178 162 V 2.484074 3.927508 163 V 2.522283 3.909396 164 V 2.545393 4.007187 165 V 2.598895 4.362562 166 V 2.627399 4.427842 167 V 2.645173 4.262167 168 V 2.675695 4.223217 169 V 2.692957 4.304549 170 V 2.694420 4.369010 171 V 2.736156 4.291627 172 V 2.765948 4.303100 173 V 2.803874 4.577593 174 V 2.866860 4.485897 175 V 2.879931 4.651873 176 V 2.944565 4.768113 177 V 3.105781 4.916600 178 V 3.131185 4.838722 179 V 4.006248 10.862546 180 V 4.105741 10.794550 181 V 4.127668 10.147715 182 V 4.252016 10.394787 183 V 4.268095 10.250060 184 V 4.362050 10.479293 185 V 4.370185 10.258827 186 V 4.448559 10.340497 187 V 4.489352 10.367761 188 V 4.649644 10.705340 189 V 4.874500 11.552508 Total kinetic energy from orbitals= 4.958566989968D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C9H12O2|TYY15|20-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,-2.1186457766,-0.70316993,-0.6573585802|C,-1.176952146,-1.364584033 9,0.1160985146|C,-1.1752990233,1.3644662778,0.1167486489|C,-2.11812942 23,0.7045851825,-0.656863495|H,-2.6843751313,-1.2431896494,-1.41415268 01|H,-2.6834436645,1.2455873986,-1.4132483842|C,0.7400072428,-0.694120 6495,-0.9986456772|H,0.4594540042,-1.3438977745,-1.8107635214|C,0.7396 755034,0.6950966428,-0.9976860333|H,0.4603997694,1.3453184748,-1.80995 62726|H,-1.0727938099,2.4446730252,0.0233223525|H,-1.0748767556,-2.444 713126,0.0214015589|C,-0.7293502087,0.7783597249,1.4408854138|H,0.2534 881381,1.1825209475,1.7071236044|H,-1.4191868702,1.14097766,2.21559162 85|C,-0.7295912673,-0.7798180161,1.4402441699|H,0.2533914723,-1.184540 73,1.7051907794|H,-1.4187064385,-1.1428417601,2.2154266026|O,1.8230456 489,-1.1479463452,-0.2497014022|O,1.8232407242,1.1479171088,-0.2484744 367|C,2.4316700928,-0.0003321933,0.3348358091|H,3.5083589468,-0.000364 5629,0.1195347395|H,2.2645119713,-0.0009716719,1.4207046608||Version=E M64W-G09RevD.01|State=1-A|HF=-500.4886689|RMSD=9.859e-009|RMSF=1.233e- 005|Dipole=0.1112752,-0.0003609,-0.1024115|Quadrupole=-1.0466878,-1.32 7497,2.3741848,-0.0014446,2.0469467,-0.0014645|PG=C01 [X(C9H12O2)]||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 18 minutes 12.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:21:45 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Exo_ts_reopt_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1186457766,-0.70316993,-0.6573585802 C,0,-1.176952146,-1.3645840339,0.1160985146 C,0,-1.1752990233,1.3644662778,0.1167486489 C,0,-2.1181294223,0.7045851825,-0.656863495 H,0,-2.6843751313,-1.2431896494,-1.4141526801 H,0,-2.6834436645,1.2455873986,-1.4132483842 C,0,0.7400072428,-0.6941206495,-0.9986456772 H,0,0.4594540042,-1.3438977745,-1.8107635214 C,0,0.7396755034,0.6950966428,-0.9976860333 H,0,0.4603997694,1.3453184748,-1.8099562726 H,0,-1.0727938099,2.4446730252,0.0233223525 H,0,-1.0748767556,-2.444713126,0.0214015589 C,0,-0.7293502087,0.7783597249,1.4408854138 H,0,0.2534881381,1.1825209475,1.7071236044 H,0,-1.4191868702,1.14097766,2.2155916285 C,0,-0.7295912673,-0.7798180161,1.4402441699 H,0,0.2533914723,-1.18454073,1.7051907794 H,0,-1.4187064385,-1.1428417601,2.2154266026 O,0,1.8230456489,-1.1479463452,-0.2497014022 O,0,1.8232407242,1.1479171088,-0.2484744367 C,0,2.4316700928,-0.0003321933,0.3348358091 H,0,3.5083589468,-0.0003645629,0.1195347395 H,0,2.2645119713,-0.0009716719,1.4207046608 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3865 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3167 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3867 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3146 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5152 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0772 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3928 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.393 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.3509 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0956 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.3508 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4623 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2821 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7778 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9465 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2264 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2624 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6505 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.6991 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5385 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9923 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2182 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2379 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6523 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.75 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5275 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4454 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7803 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2896 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.435 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.7909 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 106.8815 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1312 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 114.2904 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.0053 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8418 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5103 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 106.8938 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.0929 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9808 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 114.266 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4948 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6798 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.732 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6713 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6635 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2798 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 123.5107 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7289 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.494 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6892 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6652 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2785 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6656 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 123.5269 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 106.8814 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 106.8859 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3916 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7843 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.883 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7904 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8906 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0594 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 60.4559 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 104.4934 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 104.4811 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2443 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6559 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.3965 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8595 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5521 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4997 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0307 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1759 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.145 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0002 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9819 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5182 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.0725 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.898 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.3981 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -65.0476 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.5912 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9087 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 51.6456 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.5647 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5172 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.0541 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0355 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.917 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3457 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5724 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6199 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8088 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2555 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8169 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6953 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.623 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4676 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4601 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5281 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9692 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.0853 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4136 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9163 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 65.0293 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.8929 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.6098 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -51.6642 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.6179 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.9513 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6647 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9376 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3684 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0155 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.625 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.8058 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5781 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0024 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.2324 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 115.1657 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1119 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.123 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -143.7248 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -115.1321 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 143.6331 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0312 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -109.4512 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 154.4843 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 5.6247 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 109.4551 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -5.6747 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -154.3963 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -101.432 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 142.8512 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 24.1378 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.054 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7059 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.7585 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.8159 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.056 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.4796 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.6416 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5985 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0629 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -26.0671 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 72.5812 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 101.5129 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -24.0535 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -142.7627 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 26.0299 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -72.6394 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,20) -9.0361 calculate D2E/DX2 analytically ! ! D88 D(7,19,21,22) -128.3587 calculate D2E/DX2 analytically ! ! D89 D(7,19,21,23) 110.4625 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 9.0552 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) 128.3739 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) -110.4385 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) -90.3122 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) -27.651 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) 27.6484 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) 90.3095 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.6743 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.6645 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 -2.118646 -0.703170 -0.657359 2 6 0 -1.176952 -1.364584 0.116099 3 6 0 -1.175299 1.364466 0.116749 4 6 0 -2.118129 0.704585 -0.656863 5 1 0 -2.684375 -1.243190 -1.414153 6 1 0 -2.683444 1.245587 -1.413248 7 6 0 0.740007 -0.694121 -0.998646 8 1 0 0.459454 -1.343898 -1.810764 9 6 0 0.739676 0.695097 -0.997686 10 1 0 0.460400 1.345318 -1.809956 11 1 0 -1.072794 2.444673 0.023322 12 1 0 -1.074877 -2.444713 0.021402 13 6 0 -0.729350 0.778360 1.440885 14 1 0 0.253488 1.182521 1.707124 15 1 0 -1.419187 1.140978 2.215592 16 6 0 -0.729591 -0.779818 1.440244 17 1 0 0.253391 -1.184541 1.705191 18 1 0 -1.418706 -1.142842 2.215427 19 8 0 1.823046 -1.147946 -0.249701 20 8 0 1.823241 1.147917 -0.248474 21 6 0 2.431670 -0.000332 0.334836 22 1 0 3.508359 -0.000365 0.119535 23 1 0 2.264512 -0.000972 1.420705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386539 0.000000 3 C 2.400888 2.729051 0.000000 4 C 1.407755 2.400989 1.386668 0.000000 5 H 1.088305 2.151448 3.379473 2.165167 0.000000 6 H 2.165184 3.379558 2.151633 1.088293 2.488777 7 C 2.878968 2.316659 3.024943 3.200334 3.492924 8 H 2.896114 2.528053 3.704451 3.488797 3.170348 9 C 3.200152 3.025932 2.314551 2.878072 3.956579 10 H 3.489450 3.705965 2.527463 2.896373 4.092266 11 H 3.386155 3.811810 1.089074 2.140861 4.273624 12 H 2.140827 1.089066 3.811696 3.386222 2.468797 13 C 2.920223 2.558831 1.515166 2.516883 4.007496 14 H 3.843647 3.326449 2.145654 3.382518 4.925188 15 H 3.484819 3.277863 2.124752 2.988303 4.523273 16 C 2.516999 1.515073 2.558955 2.920505 3.490483 17 H 3.382295 2.145580 3.325920 3.843463 4.285349 18 H 2.989335 2.124804 3.278763 3.486005 3.845235 19 O 3.987598 3.029972 3.928941 4.373844 4.656378 20 O 4.374035 3.930233 3.028452 3.987195 5.234004 21 C 4.709969 3.864089 3.862702 4.709676 5.547754 22 H 5.723695 4.879882 4.878465 5.723384 6.499751 23 H 4.901377 3.924935 3.923904 4.901188 5.837037 6 7 8 9 10 6 H 0.000000 7 C 3.956561 0.000000 8 H 4.091608 1.077245 0.000000 9 C 3.491916 1.389218 2.212943 0.000000 10 H 3.170343 2.212627 2.689217 1.077296 0.000000 11 H 2.468954 3.765992 4.479389 2.718183 2.630622 12 H 4.273643 2.720087 2.631120 3.766901 4.480545 13 C 3.490396 3.206013 4.060844 2.848087 3.507837 14 H 4.285588 3.328614 4.335982 2.791049 3.526920 15 H 3.844186 4.284977 5.090720 3.896749 4.447430 16 C 4.007771 2.848727 3.507288 3.205873 4.061537 17 H 4.924955 2.790706 3.525591 3.327920 4.335816 18 H 4.524537 3.897647 4.447260 4.284941 5.091727 19 O 5.233669 1.392784 2.081993 2.264946 3.241538 20 O 4.655797 2.264786 3.241883 1.393010 2.081953 21 C 5.547297 2.263015 3.209112 2.263202 3.208865 22 H 6.499249 3.065191 3.850578 3.065527 3.850176 23 H 5.836734 2.942418 3.937521 2.942491 3.937574 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214506 3.538718 0.000000 14 H 2.487416 4.214622 1.095537 0.000000 15 H 2.574035 4.217843 1.098879 1.748744 0.000000 16 C 3.538757 2.214546 1.558178 2.210983 2.183154 17 H 4.214100 2.487464 2.211022 2.367062 2.909650 18 H 4.218440 2.574264 2.183149 2.908938 2.283819 19 O 4.622482 3.186386 3.617107 3.423997 4.672142 20 O 3.184724 4.623733 3.083217 2.507924 4.072469 21 C 4.284432 4.285920 3.438278 2.833159 4.434967 22 H 5.193691 5.195240 4.506724 3.809703 5.475110 23 H 4.367089 4.368231 3.093699 2.350938 3.937706 16 17 18 19 20 16 C 0.000000 17 H 1.095560 0.000000 18 H 1.098897 1.748711 0.000000 19 O 3.083406 2.507341 4.072572 0.000000 20 O 3.617303 3.423681 4.672109 2.295864 0.000000 21 C 3.438473 2.832864 4.434789 1.424474 1.424399 22 H 4.506888 3.809382 5.474851 2.072091 2.072102 23 H 3.093806 2.350824 3.937201 2.073813 2.073843 21 22 23 21 C 0.000000 22 H 1.098004 0.000000 23 H 1.098660 1.800055 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 -2.109885 -0.702868 -0.727225 2 6 0 -1.194928 -1.364568 0.077447 3 6 0 -1.193173 1.364482 0.078981 4 6 0 -2.109322 0.704887 -0.726286 5 1 0 -2.649712 -1.242627 -1.502890 6 1 0 -2.648698 1.246149 -1.501199 7 6 0 0.758678 -0.693875 -0.971602 8 1 0 0.505731 -1.343391 -1.792944 9 6 0 0.758378 0.695342 -0.970232 10 1 0 0.506772 1.345825 -1.791288 11 1 0 -1.087517 2.444711 -0.010595 12 1 0 -1.089757 -2.444674 -0.014071 13 6 0 -0.792304 0.777951 1.417269 14 1 0 0.180983 1.181976 1.716729 15 1 0 -1.507939 1.140373 2.168304 16 6 0 -0.792594 -0.780227 1.416147 17 1 0 0.180844 -1.185085 1.714075 18 1 0 -1.507557 -1.143446 2.167462 19 8 0 1.815738 -1.147987 -0.186583 20 8 0 1.815996 1.147876 -0.184653 21 6 0 2.404291 -0.000584 0.418559 22 1 0 3.487647 -0.000611 0.239807 23 1 0 2.200491 -0.001542 1.498150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100686 1.0127126 0.9486538 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.987104955866 -1.328227576747 -1.374257029937 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 -3.987104955866 -1.328227576747 -1.374257029937 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 -3.987104955866 -1.328227576747 -1.374257029937 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.987104955866 -1.328227576747 -1.374257029937 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.258086585675 -2.578659860056 0.146353379041 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.258086585675 -2.578659860056 0.146353379041 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.258086585675 -2.578659860056 0.146353379041 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.258086585675 -2.578659860056 0.146353379041 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.254770769766 2.578497043267 0.149253294003 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 -2.254770769766 2.578497043267 0.149253294003 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 -2.254770769766 2.578497043267 0.149253294003 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.254770769766 2.578497043267 0.149253294003 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986040062181 1.332043585593 -1.372480988991 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.986040062181 1.332043585593 -1.372480988991 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.986040062181 1.332043585593 -1.372480988991 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986040062181 1.332043585593 -1.372480988991 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.007229377308 -2.348225275418 -2.840050245516 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.007229377308 -2.348225275418 -2.840050245516 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.005313471216 2.354880914864 -2.836854353173 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.005313471216 2.354880914864 -2.836854353173 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433694018099 -1.311233897425 -1.836061245699 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.433694018099 -1.311233897425 -1.836061245699 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.433694018099 -1.311233897425 -1.836061245699 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433694018099 -1.311233897425 -1.836061245699 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.955693378566 -2.538641553168 -3.388172340182 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.955693378566 -2.538641553168 -3.388172340182 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.433125866110 1.314005687639 -1.833472679269 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.433125866110 1.314005687639 -1.833472679269 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.433125866110 1.314005687639 -1.833472679269 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.433125866110 1.314005687639 -1.833472679269 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.957659769892 2.543239869860 -3.385043777760 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.957659769892 2.543239869860 -3.385043777760 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.055108804146 4.619834365435 -0.020022351377 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.055108804146 4.619834365435 -0.020022351377 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.059341368207 -4.619764666366 -0.026589506933 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.059341368207 -4.619764666366 -0.026589506933 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.497237838187 1.470113451714 2.678250780186 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.497237838187 1.470113451714 2.678250780186 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.497237838187 1.470113451714 2.678250780186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.497237838187 1.470113451714 2.678250780186 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.342007840908 2.233611746806 3.244147185342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.342007840908 2.233611746806 3.244147185342 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.849591539630 2.154992692919 4.097500455910 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.849591539630 2.154992692919 4.097500455910 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.497786416980 -1.474415214914 2.676129961843 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.497786416980 -1.474415214914 2.676129961843 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.497786416980 -1.474415214914 2.676129961843 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.497786416980 -1.474415214914 2.676129961843 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.341744824060 -2.239485239072 3.239131997295 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.341744824060 -2.239485239072 3.239131997295 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.848870469361 -2.160800301185 4.095908684198 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.848870469361 -2.160800301185 4.095908684198 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431247456392 -2.169381889995 -0.352591178113 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.431247456392 -2.169381889995 -0.352591178113 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.431247456392 -2.169381889995 -0.352591178113 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431247456392 -2.169381889995 -0.352591178113 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431735324329 2.169170351119 -0.348943680740 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.431735324329 2.169170351119 -0.348943680740 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.431735324329 2.169170351119 -0.348943680740 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431735324329 2.169170351119 -0.348943680740 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543450614260 -0.001103387062 0.790961169721 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.543450614260 -0.001103387062 0.790961169721 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.543450614260 -0.001103387062 0.790961169721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543450614260 -0.001103387062 0.790961169721 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.590697654094 -0.001155336835 0.453169308063 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.590697654094 -0.001155336835 0.453169308063 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.158326097692 -0.002913898879 2.831093969574 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.158326097692 -0.002913898879 2.831093969574 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5293354057 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Exo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668938 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.71D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22885 0.23612 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77536 0.79576 0.79877 0.81068 0.82848 Alpha virt. eigenvalues -- 0.84205 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91382 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02722 1.09207 1.09919 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15183 1.18942 1.20406 1.25129 1.26441 Alpha virt. eigenvalues -- 1.36726 1.37043 1.39833 1.42711 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66107 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93560 1.95825 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01937 2.04156 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14080 2.16026 2.23009 2.25487 Alpha virt. eigenvalues -- 2.26204 2.27985 2.29195 2.30957 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52228 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87993 2.94456 Alpha virt. eigenvalues -- 3.10578 3.13118 4.00625 4.10574 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36205 4.37019 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17687 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00111 0.00037 0.00019 0.00040 0.00111 7 3PX -0.00043 0.00016 0.00024 -0.00002 0.00054 8 3PY -0.00010 0.00025 0.00025 -0.00018 0.00035 9 3PZ -0.00024 0.00015 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 11 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00002 0.00000 0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 17 2S -0.00015 0.00003 0.00012 -0.00042 0.00084 18 2PX 0.00002 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00109 -0.00038 -0.00079 0.00151 -0.00367 22 3PX -0.00008 -0.00010 -0.00019 0.00091 -0.00075 23 3PY 0.00044 -0.00022 -0.00067 0.00038 -0.00136 24 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 25 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 29 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00011 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 32 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00085 33 2PX 0.00002 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00002 -0.00010 36 3S -0.00043 0.00106 -0.00080 0.00145 0.00370 37 3PX -0.00010 -0.00009 -0.00019 0.00090 0.00077 38 3PY 0.00024 -0.00043 0.00067 -0.00035 -0.00137 39 3PZ -0.00017 -0.00016 -0.00037 0.00000 -0.00002 40 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00000 -0.00002 0.00004 -0.00019 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 43 4XY 0.00001 0.00002 0.00002 -0.00007 -0.00010 44 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 45 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 46 4 C 1S 0.00000 0.00002 -0.00002 -0.00008 -0.00004 47 2S 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170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00072 0.00011 0.00087 173 2PX 0.00181 0.00001 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00074 175 2PZ 0.00188 -0.00009 0.00043 0.00002 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00000 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00092 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00005 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42801 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42492 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08853 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03334 0.09739 0.00000 0.00387 187 2S -0.00112 0.01681 0.05687 0.00000 0.00315 188 23 H 1S -0.00189 0.03298 0.00486 0.00000 0.09574 189 2S -0.00105 0.01599 0.00407 0.00000 0.05687 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06206 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03985 0.04872 0.00000 0.00027 0.00896 187 2S 0.02109 0.04009 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00167 0.00000 0.04187 -0.00142 189 2S 0.03017 0.00183 0.00000 0.02578 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11455 0.16576 188 23 H 1S -0.00073 -0.01186 0.22401 189 2S -0.01284 -0.04733 0.12137 0.19873 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70503 3 2PX 0.64891 4 2PY 0.74799 5 2PZ 0.68315 6 3S 0.50001 7 3PX 0.32206 8 3PY 0.20197 9 3PZ 0.30107 10 4XX -0.01177 11 4YY 0.00154 12 4ZZ -0.00526 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70384 18 2PX 0.61232 19 2PY 0.72538 20 2PZ 0.68249 21 3S 0.59607 22 3PX 0.32779 23 3PY 0.24306 24 3PZ 0.25794 25 4XX -0.01516 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00661 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70382 33 2PX 0.61237 34 2PY 0.72532 35 2PZ 0.68242 36 3S 0.59632 37 3PX 0.32759 38 3PY 0.24315 39 3PZ 0.25793 40 4XX -0.01514 41 4YY 0.01156 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70499 48 2PX 0.64897 49 2PY 0.74791 50 2PZ 0.68318 51 3S 0.50004 52 3PX 0.32191 53 3PY 0.20210 54 3PZ 0.30109 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35111 65 7 C 1S 1.99219 66 2S 0.70396 67 2PX 0.59320 68 2PY 0.75705 69 2PZ 0.65435 70 3S 0.49486 71 3PX 0.25387 72 3PY 0.17394 73 3PZ 0.26765 74 4XX -0.00743 75 4YY 0.00525 76 4ZZ -0.00002 77 4XY 0.01113 78 4XZ 0.01090 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30211 82 9 C 1S 1.99219 83 2S 0.70392 84 2PX 0.59315 85 2PY 0.75713 86 2PZ 0.65424 87 3S 0.49510 88 3PX 0.25387 89 3PY 0.17404 90 3PZ 0.26757 91 4XX -0.00742 92 4YY 0.00528 93 4ZZ -0.00003 94 4XY 0.01111 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52971 98 2S 0.30215 99 11 H 1S 0.53359 100 2S 0.34360 101 12 H 1S 0.53358 102 2S 0.34362 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72500 106 2PY 0.68459 107 2PZ 0.69613 108 3S 0.58933 109 3PX 0.33283 110 3PY 0.27006 111 3PZ 0.28728 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32148 120 15 H 1S 0.52953 121 2S 0.32408 122 16 C 1S 1.99220 123 2S 0.68131 124 2PX 0.72497 125 2PY 0.68461 126 2PZ 0.69615 127 3S 0.58935 128 3PX 0.33284 129 3PY 0.27014 130 3PZ 0.28726 131 4XX 0.00504 132 4YY -0.00216 133 4ZZ -0.00062 134 4XY 0.00717 135 4XZ 0.00968 136 4YZ 0.00761 137 17 H 1S 0.53198 138 2S 0.32147 139 18 H 1S 0.52952 140 2S 0.32410 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93698 144 2PY 0.96368 145 2PZ 1.01224 146 3S 1.00624 147 3PX 0.52120 148 3PY 0.55968 149 3PZ 0.56867 150 4XX 0.00128 151 4YY -0.00123 152 4ZZ -0.00483 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89931 158 2PX 0.93692 159 2PY 0.96344 160 2PZ 1.01253 161 3S 1.00627 162 3PX 0.52120 163 3PY 0.55953 164 3PZ 0.56896 165 4XX 0.00129 166 4YY -0.00121 167 4ZZ -0.00485 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.72997 174 2PY 0.53059 175 2PZ 0.72497 176 3S 0.45533 177 3PX 0.24760 178 3PY 0.09849 179 3PZ 0.23705 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54013 187 2S 0.30935 188 23 H 1S 0.54161 189 2S 0.31782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905917 0.553587 -0.043921 0.509928 0.367123 -0.051738 2 C 0.553587 4.999131 -0.022709 -0.043971 -0.052125 0.006076 3 C -0.043921 -0.022709 4.999410 0.553246 0.006078 -0.052129 4 C 0.509928 -0.043971 0.553246 4.906566 -0.051763 0.367139 5 H 0.367123 -0.052125 0.006078 -0.051763 0.624233 -0.007408 6 H -0.051738 0.006076 -0.052129 0.367139 -0.007408 0.624207 7 C -0.016795 0.109538 -0.006331 -0.022862 0.000632 -0.000075 8 H -0.004212 -0.018581 0.001040 0.002110 0.000297 0.000020 9 C -0.022809 -0.006315 0.109780 -0.016999 -0.000073 0.000629 10 H 0.002103 0.001041 -0.018680 -0.004217 0.000020 0.000299 11 H 0.007381 0.000138 0.361910 -0.042418 -0.000145 -0.007993 12 H -0.042415 0.361917 0.000136 0.007378 -0.007996 -0.000145 13 C -0.031233 -0.033030 0.374444 -0.023506 -0.000156 0.005697 14 H 0.001072 0.001393 -0.033814 0.003497 0.000017 -0.000199 15 H 0.001692 0.002378 -0.039432 -0.005873 -0.000001 -0.000050 16 C -0.023533 0.374513 -0.033018 -0.031227 0.005699 -0.000155 17 H 0.003489 -0.033809 0.001384 0.001075 -0.000199 0.000017 18 H -0.005855 -0.039440 0.002390 0.001684 -0.000050 -0.000001 19 O 0.000577 -0.010786 -0.000390 0.000475 -0.000014 0.000001 20 O 0.000473 -0.000387 -0.010807 0.000583 0.000001 -0.000014 21 C -0.000126 0.000262 0.000260 -0.000127 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000061 0.000712 0.000715 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016795 -0.004212 -0.022809 0.002103 0.007381 -0.042415 2 C 0.109538 -0.018581 -0.006315 0.001041 0.000138 0.361917 3 C -0.006331 0.001040 0.109780 -0.018680 0.361910 0.000136 4 C -0.022862 0.002110 -0.016999 -0.004217 -0.042418 0.007378 5 H 0.000632 0.000297 -0.000073 0.000020 -0.000145 -0.007996 6 H -0.000075 0.000020 0.000629 0.000299 -0.007993 -0.000145 7 C 4.923593 0.381024 0.490225 -0.042174 0.001103 -0.008886 8 H 0.381024 0.540627 -0.042183 -0.000191 -0.000034 -0.000376 9 C 0.490225 -0.042183 4.923832 0.381031 -0.008920 0.001096 10 H -0.042174 -0.000191 0.381031 0.540783 -0.000384 -0.000033 11 H 0.001103 -0.000034 -0.008920 -0.000384 0.613636 -0.000004 12 H -0.008886 -0.000376 0.001096 -0.000033 -0.000004 0.613632 13 C -0.014440 0.000286 -0.004162 0.000466 -0.051194 0.005215 14 H 0.000554 -0.000050 -0.010485 0.000522 -0.000667 -0.000156 15 H 0.000341 0.000003 0.002067 -0.000059 -0.000657 -0.000112 16 C -0.004078 0.000456 -0.014398 0.000285 0.005215 -0.051204 17 H -0.010525 0.000522 0.000553 -0.000050 -0.000156 -0.000665 18 H 0.002062 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O 0.230704 -0.036727 -0.039175 0.002500 -0.000011 0.000523 20 O -0.039170 0.002501 0.230583 -0.036739 0.000524 -0.000011 21 C -0.058168 0.005651 -0.058183 0.005647 -0.000038 -0.000038 22 H 0.003978 0.000081 0.003985 0.000082 0.000000 0.000000 23 H 0.004893 -0.000393 0.004881 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031233 0.001072 0.001692 -0.023533 0.003489 -0.005855 2 C -0.033030 0.001393 0.002378 0.374513 -0.033809 -0.039440 3 C 0.374444 -0.033814 -0.039432 -0.033018 0.001384 0.002390 4 C -0.023506 0.003497 -0.005873 -0.031227 0.001075 0.001684 5 H -0.000156 0.000017 -0.000001 0.005699 -0.000199 -0.000050 6 H 0.005697 -0.000199 -0.000050 -0.000155 0.000017 -0.000001 7 C -0.014440 0.000554 0.000341 -0.004078 -0.010525 0.002062 8 H 0.000286 -0.000050 0.000003 0.000456 0.000522 -0.000059 9 C -0.004162 -0.010485 0.002067 -0.014398 0.000553 0.000341 10 H 0.000466 0.000522 -0.000059 0.000285 -0.000050 0.000003 11 H -0.051194 -0.000667 -0.000657 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051204 -0.000665 -0.000656 13 C 5.060597 0.352762 0.375813 0.333674 -0.027668 -0.034070 14 H 0.352762 0.605917 -0.042558 -0.027678 -0.012410 0.004403 15 H 0.375813 -0.042558 0.602083 -0.034052 0.004407 -0.012448 16 C 0.333674 -0.027678 -0.034052 5.060546 0.352735 0.375832 17 H -0.027668 -0.012410 0.004407 0.352735 0.605961 -0.042582 18 H -0.034070 0.004403 -0.012448 0.375832 -0.042582 0.602111 19 O 0.000323 0.000123 -0.000028 -0.004501 0.013091 0.000029 20 O -0.004490 0.013062 0.000029 0.000317 0.000124 -0.000028 21 C -0.000444 -0.000290 -0.000014 -0.000448 -0.000292 -0.000014 22 H 0.000065 0.000258 -0.000002 0.000065 0.000259 -0.000002 23 H 0.000520 -0.001798 0.000088 0.000525 -0.001805 0.000088 19 20 21 22 23 1 C 0.000577 0.000473 -0.000126 0.000006 -0.000061 2 C -0.010786 -0.000387 0.000262 -0.000074 0.000712 3 C -0.000390 -0.010807 0.000260 -0.000074 0.000715 4 C 0.000475 0.000583 -0.000127 0.000006 -0.000062 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230704 -0.039170 -0.058168 0.003978 0.004893 8 H -0.036727 0.002501 0.005651 0.000081 -0.000393 9 C -0.039175 0.230583 -0.058183 0.003985 0.004881 10 H 0.002500 -0.036739 0.005647 0.000082 -0.000394 11 H -0.000011 0.000524 -0.000038 0.000000 0.000009 12 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 13 C 0.000323 -0.004490 -0.000444 0.000065 0.000520 14 H 0.000123 0.013062 -0.000290 0.000258 -0.001798 15 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 16 C -0.004501 0.000317 -0.000448 0.000065 0.000525 17 H 0.013091 0.000124 -0.000292 0.000259 -0.001805 18 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 19 O 8.190468 -0.042482 0.255605 -0.035476 -0.050926 20 O -0.042482 8.190668 0.255706 -0.035485 -0.050929 21 C 0.255605 0.255706 4.669041 0.366212 0.360633 22 H -0.035476 -0.035485 0.366212 0.618351 -0.072757 23 H -0.050926 -0.050929 0.360633 -0.072757 0.665482 Mulliken charges: 1 1 C -0.110648 2 C -0.149457 3 C -0.149487 4 C -0.110663 5 H 0.115830 6 H 0.115821 7 C 0.074857 8 H 0.168186 9 C 0.074699 10 H 0.168141 11 H 0.122817 12 H 0.122792 13 C -0.285468 14 H 0.146524 15 H 0.146384 16 C -0.285571 17 H 0.146546 18 H 0.146374 19 O -0.473901 20 O -0.474029 21 C 0.199165 22 H 0.150520 23 H 0.140570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005182 2 C -0.026665 3 C -0.026671 4 C 0.005158 7 C 0.243043 9 C 0.242840 13 C 0.007440 16 C 0.007348 19 O -0.473901 20 O -0.474029 21 C 0.490255 APT charges: 1 1 C -0.098673 2 C 0.123180 3 C 0.123856 4 C -0.099713 5 H 0.001888 6 H 0.001935 7 C 0.346067 8 H 0.008217 9 C 0.345427 10 H 0.008095 11 H -0.027084 12 H -0.027101 13 C 0.068950 14 H -0.021303 15 H -0.041885 16 C 0.068939 17 H -0.021288 18 H -0.041905 19 O -0.678807 20 O -0.678190 21 C 0.788493 22 H -0.078399 23 H -0.070698 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.096785 2 C 0.096079 3 C 0.096772 4 C -0.097778 7 C 0.354284 9 C 0.353523 13 C 0.005762 16 C 0.005746 19 O -0.678807 20 O -0.678190 21 C 0.639396 Electronic spatial extent (au): = 1462.9089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2915 Y= -0.0009 Z= -0.2506 Tot= 0.3844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0608 YY= -66.2576 ZZ= -61.0978 XY= -0.0026 XZ= 2.5913 YZ= -0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5887 YY= -1.7855 ZZ= 3.3743 XY= -0.0026 XZ= 2.5913 YZ= -0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3372 YYY= 0.0084 ZZZ= -4.5879 XYY= -4.5856 XXY= -0.0132 XXZ= 2.3231 XZZ= 4.2932 YZZ= -0.0047 YYZ= -4.6297 XYZ= -0.0094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3926 YYYY= -454.0222 ZZZZ= -400.8088 XXXY= -0.0311 XXXZ= 25.2359 YYYX= 0.0021 YYYZ= -0.0027 ZZZX= -1.4164 ZZZY= 0.0192 XXYY= -270.3154 XXZZ= -230.4637 YYZZ= -137.0173 XXYZ= -0.0193 YYXZ= 2.4748 ZZXY= 0.0051 N-N= 6.505293354057D+02 E-N=-2.466027270173D+03 KE= 4.958567009426D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176872 29.026248 2 O -19.176793 29.026255 3 O -10.292298 15.888379 4 O -10.238598 15.880971 5 O -10.238017 15.892083 6 O -10.186445 15.888630 7 O -10.186401 15.885884 8 O -10.180368 15.882765 9 O -10.180192 15.889177 10 O -10.169362 15.876097 11 O -10.168859 15.885780 12 O -1.107167 2.296514 13 O -1.013194 2.785726 14 O -0.829083 1.400527 15 O -0.765909 1.721693 16 O -0.733693 1.473749 17 O -0.728676 1.513930 18 O -0.643758 1.895226 19 O -0.614530 1.756572 20 O -0.603986 1.457176 21 O -0.584675 1.408521 22 O -0.532372 1.336104 23 O -0.511529 1.178853 24 O -0.494177 0.996015 25 O -0.470195 1.352498 26 O -0.446715 1.573901 27 O -0.443553 1.142414 28 O -0.441056 1.574295 29 O -0.405579 1.357448 30 O -0.397902 1.212972 31 O -0.389632 1.719229 32 O -0.384145 1.292253 33 O -0.373277 1.574793 34 O -0.355256 2.367166 35 O -0.348813 1.413614 36 O -0.328582 1.796816 37 O -0.319425 1.469992 38 O -0.317077 1.391313 39 O -0.286256 1.368486 40 O -0.198003 1.279576 41 O -0.185595 1.798712 42 V -0.006984 1.479551 43 V 0.010187 1.673683 44 V 0.083777 0.939956 45 V 0.112321 0.984379 46 V 0.119130 1.770337 47 V 0.122479 1.842310 48 V 0.123162 1.000517 49 V 0.135171 1.073482 50 V 0.144247 1.535404 51 V 0.145257 1.041240 52 V 0.163939 1.653308 53 V 0.171446 1.388473 54 V 0.177646 1.367724 55 V 0.192701 1.270984 56 V 0.197765 2.353182 57 V 0.203003 1.219661 58 V 0.228848 1.314875 59 V 0.236117 1.143509 60 V 0.242709 1.412253 61 V 0.249119 1.439821 62 V 0.304392 1.683467 63 V 0.313626 1.479590 64 V 0.326619 1.752164 65 V 0.370134 2.525736 66 V 0.432160 1.929594 67 V 0.473977 1.814288 68 V 0.477968 1.842633 69 V 0.491398 1.615946 70 V 0.508291 2.036185 71 V 0.523166 2.095721 72 V 0.546526 2.522332 73 V 0.547875 1.756177 74 V 0.548670 2.108256 75 V 0.568901 2.371447 76 V 0.579349 2.171834 77 V 0.607435 2.323781 78 V 0.613357 1.950970 79 V 0.618231 1.942507 80 V 0.636311 2.358933 81 V 0.663093 2.521654 82 V 0.678634 2.531998 83 V 0.712836 2.399541 84 V 0.722931 2.418543 85 V 0.740945 2.512554 86 V 0.751906 2.579636 87 V 0.775357 2.174207 88 V 0.795756 2.393666 89 V 0.798768 2.614790 90 V 0.810681 2.533363 91 V 0.828475 2.500817 92 V 0.842052 2.285612 93 V 0.854433 2.766086 94 V 0.864511 2.706376 95 V 0.880609 2.597141 96 V 0.884456 2.489830 97 V 0.885201 2.710196 98 V 0.887091 2.868276 99 V 0.898058 2.577299 100 V 0.913822 2.700626 101 V 0.937170 2.656059 102 V 0.940293 2.589345 103 V 0.951224 2.714889 104 V 1.007940 2.256274 105 V 1.014399 2.335868 106 V 1.022971 2.836224 107 V 1.027218 2.465377 108 V 1.092066 3.076144 109 V 1.099191 2.654693 110 V 1.114149 2.823041 111 V 1.149197 2.615992 112 V 1.151833 2.999901 113 V 1.189423 2.470839 114 V 1.204055 2.548081 115 V 1.251287 2.394802 116 V 1.264410 2.522651 117 V 1.367264 2.620218 118 V 1.370431 2.851720 119 V 1.398329 2.557533 120 V 1.427112 2.655544 121 V 1.432158 2.569742 122 V 1.438582 2.643564 123 V 1.475733 2.604511 124 V 1.492049 2.727394 125 V 1.526430 2.731794 126 V 1.585294 2.729146 127 V 1.639979 2.848182 128 V 1.661072 2.867786 129 V 1.720432 2.847694 130 V 1.723418 2.956044 131 V 1.758449 2.890026 132 V 1.770892 3.084059 133 V 1.794195 3.089677 134 V 1.860004 3.080331 135 V 1.877767 3.223105 136 V 1.885336 3.369051 137 V 1.908418 3.243850 138 V 1.935595 3.247680 139 V 1.958248 3.419616 140 V 1.976511 3.549567 141 V 1.978370 3.699563 142 V 1.981025 3.551314 143 V 2.000547 3.502605 144 V 2.019373 3.666206 145 V 2.041564 3.521413 146 V 2.088886 3.490908 147 V 2.120238 3.689727 148 V 2.140802 3.517742 149 V 2.160256 3.640842 150 V 2.230087 3.505903 151 V 2.254874 3.549594 152 V 2.262042 3.557654 153 V 2.279847 3.600136 154 V 2.291949 3.680111 155 V 2.309568 3.817507 156 V 2.318538 3.601924 157 V 2.371176 3.779126 158 V 2.401507 3.844962 159 V 2.434364 3.875141 160 V 2.448093 3.771410 161 V 2.451441 3.854179 162 V 2.484074 3.927508 163 V 2.522282 3.909396 164 V 2.545393 4.007187 165 V 2.598895 4.362562 166 V 2.627399 4.427842 167 V 2.645173 4.262167 168 V 2.675695 4.223217 169 V 2.692957 4.304548 170 V 2.694420 4.369010 171 V 2.736156 4.291627 172 V 2.765947 4.303100 173 V 2.803873 4.577593 174 V 2.866859 4.485897 175 V 2.879930 4.651873 176 V 2.944565 4.768113 177 V 3.105781 4.916600 178 V 3.131185 4.838722 179 V 4.006248 10.862546 180 V 4.105741 10.794550 181 V 4.127668 10.147715 182 V 4.252016 10.394787 183 V 4.268095 10.250060 184 V 4.362050 10.479293 185 V 4.370185 10.258827 186 V 4.448559 10.340497 187 V 4.489352 10.367762 188 V 4.649644 10.705340 189 V 4.874500 11.552508 Total kinetic energy from orbitals= 4.958567009426D+02 Exact polarizability: 121.190 -0.011 96.577 6.401 -0.005 86.091 Approx polarizability: 204.012 -0.055 180.116 8.214 0.012 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8339 -6.5884 -0.0010 -0.0010 0.0007 1.4350 Low frequencies --- 12.4845 98.4919 123.0551 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6329778 5.1134643 9.0300841 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8338 98.4871 123.0515 Red. masses -- 6.9479 4.2689 2.4714 Frc consts -- 1.1448 0.0244 0.0220 IR Inten -- 0.4128 0.0098 10.0912 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 6 0.33 0.08 -0.14 0.19 0.06 0.02 0.01 0.00 0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 6 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 7 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 8 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 9 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 11 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.01 0.00 0.03 12 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 13 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 14 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 15 1 -0.11 0.02 -0.11 -0.07 0.10 0.02 -0.05 -0.01 0.02 16 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 17 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 18 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 19 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 20 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 23 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1248 172.9977 200.0103 Red. masses -- 4.5133 4.0390 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4467 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 5 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 6 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 7 6 -0.06 -0.07 0.09 0.02 0.01 -0.09 0.01 0.02 0.00 8 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 9 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 11 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 12 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 14 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 15 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 16 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 17 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 18 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 19 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 20 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 21 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2497 278.3648 369.6418 Red. masses -- 6.9584 4.5425 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3915 0.2560 0.6292 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 6 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 8 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 10 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 11 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 14 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 15 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 16 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 17 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 18 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8349 539.4767 592.9186 Red. masses -- 4.7172 4.0279 3.8966 Frc consts -- 0.7168 0.6907 0.8071 IR Inten -- 6.5688 0.8392 0.0396 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.07 0.16 2 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.10 0.04 0.01 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.11 0.03 -0.01 4 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.03 0.06 -0.17 5 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 6 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.03 -0.34 7 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.20 0.00 -0.19 8 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 9 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 10 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.23 0.04 0.22 11 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.01 0.02 12 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.03 -0.02 13 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.07 -0.04 14 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.06 -0.08 -0.25 15 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.12 16 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.05 17 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 18 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 19 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 20 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6449 707.3973 745.7550 Red. masses -- 5.4296 1.2350 5.6453 Frc consts -- 1.1350 0.3641 1.8498 IR Inten -- 0.8932 31.6072 1.8720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 3 6 -0.01 -0.31 0.02 0.02 -0.05 -0.01 -0.01 0.01 0.01 4 6 -0.14 -0.03 -0.16 -0.04 0.02 0.04 -0.03 0.01 0.04 5 1 -0.02 -0.21 -0.09 0.31 0.03 -0.24 0.27 0.07 -0.22 6 1 -0.04 0.21 -0.06 0.31 -0.03 -0.24 0.27 -0.07 -0.22 7 6 0.04 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 8 1 0.19 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 9 6 0.06 0.02 -0.08 0.01 -0.02 0.03 -0.09 -0.02 -0.09 10 1 0.21 0.00 -0.15 -0.26 0.06 0.19 0.14 0.22 0.04 11 1 -0.05 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 12 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 13 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 14 1 0.09 0.04 -0.03 0.00 0.02 -0.02 0.03 -0.04 -0.07 15 1 0.13 0.11 0.19 -0.01 -0.01 -0.02 0.05 0.04 0.05 16 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 17 1 0.09 -0.04 -0.05 0.00 -0.02 -0.02 0.03 0.04 -0.07 18 1 0.15 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 19 8 0.01 0.01 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 22 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 23 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.8978 811.9939 834.9245 Red. masses -- 1.2027 1.8122 1.4813 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7247 0.0034 19.2681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.07 0.01 -0.02 -0.02 0.01 4 6 -0.03 0.00 0.03 -0.10 0.04 0.03 -0.06 0.01 0.00 5 1 0.22 0.09 -0.21 -0.15 0.00 0.18 -0.14 -0.04 0.18 6 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.05 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 8 1 0.37 0.21 -0.32 0.17 0.05 -0.21 -0.36 -0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 10 1 0.36 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 11 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.11 12 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 13 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 14 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.02 -0.06 15 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.01 0.15 16 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 17 1 0.07 0.09 -0.16 0.00 0.04 0.11 -0.02 -0.01 0.05 18 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 19 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 20 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 23 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 840.1725 855.6441 875.8244 Red. masses -- 2.2455 1.4314 3.2611 Frc consts -- 0.9339 0.6175 1.4738 IR Inten -- 0.0201 0.2019 20.3596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.01 -0.01 -0.04 0.04 0.02 -0.03 2 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 3 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 5 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.14 0.01 0.10 6 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.15 0.13 0.01 -0.09 7 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.17 0.08 8 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.34 0.38 -0.19 9 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 10 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 11 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 12 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 13 6 0.11 0.14 0.10 -0.04 0.06 0.08 -0.02 0.01 -0.01 14 1 -0.08 0.41 0.35 0.13 -0.17 -0.17 -0.01 0.03 -0.06 15 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 16 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 17 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 18 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8050 948.6927 961.8725 Red. masses -- 2.2213 3.1666 1.2951 Frc consts -- 1.1193 1.6792 0.7060 IR Inten -- 0.6113 48.4098 1.6038 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.02 -0.04 2 6 -0.01 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 3 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.00 0.06 4 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.05 5 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.23 -0.09 0.19 6 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.26 0.10 0.21 7 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 8 1 0.01 0.10 -0.11 -0.39 0.19 -0.06 0.12 0.20 -0.15 9 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 10 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.13 -0.20 -0.15 11 1 0.05 0.11 -0.26 -0.06 -0.02 0.08 0.50 -0.07 -0.15 12 1 -0.05 0.11 0.25 0.05 -0.02 -0.08 0.49 0.07 -0.16 13 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 14 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.02 0.01 15 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.01 -0.15 0.02 16 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 17 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 18 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.01 19 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 20 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 962.4946 1007.0659 1012.0979 Red. masses -- 1.7850 5.4120 1.7601 Frc consts -- 0.9743 3.2339 1.0623 IR Inten -- 12.9562 19.6525 7.3902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.00 0.03 -0.08 -0.06 -0.05 2 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 0.05 0.09 -0.04 3 6 -0.01 -0.10 0.01 0.02 -0.03 -0.04 -0.05 0.09 0.04 4 6 0.03 0.04 -0.12 0.00 -0.01 0.03 0.08 -0.06 0.05 5 1 0.52 0.14 -0.34 0.09 0.01 -0.04 0.15 0.02 -0.27 6 1 -0.50 0.13 0.32 0.08 -0.01 -0.03 -0.15 0.03 0.27 7 6 -0.01 0.01 0.01 0.21 0.06 0.18 0.02 0.02 -0.01 8 1 -0.08 0.03 0.02 0.15 0.24 0.08 -0.08 -0.01 0.05 9 6 0.01 0.02 -0.01 0.21 -0.06 0.19 -0.02 0.02 0.01 10 1 0.07 0.05 0.00 0.15 -0.24 0.08 0.08 -0.01 -0.05 11 1 0.11 -0.11 0.01 -0.23 0.01 0.02 0.49 0.00 -0.33 12 1 -0.15 -0.12 0.00 -0.24 0.00 0.03 -0.48 0.00 0.33 13 6 -0.02 0.04 0.06 -0.01 0.02 0.00 -0.02 -0.03 -0.08 14 1 0.02 0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 -0.05 15 1 0.06 0.08 0.12 0.04 0.12 0.00 -0.01 -0.05 -0.06 16 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 0.02 -0.03 0.08 17 1 -0.02 0.06 0.09 0.02 0.04 0.00 0.04 -0.01 0.05 18 1 -0.06 0.07 -0.12 0.04 -0.12 0.00 0.01 -0.05 0.06 19 8 0.00 -0.03 0.00 -0.05 0.17 -0.02 -0.01 -0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 0.01 -0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 22 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 0.02 0.00 23 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2389 1053.6275 1071.1444 Red. masses -- 2.7683 1.9942 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1879 5.9492 96.9825 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 2 6 -0.05 0.14 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 3 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 4 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 6 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 7 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 8 1 0.01 0.13 -0.08 0.06 0.00 0.03 0.29 -0.50 0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 10 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.17 11 1 -0.15 -0.16 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 12 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 13 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 14 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 15 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 16 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 17 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 18 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 19 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.07 0.00 0.06 20 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 23 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.3108 1111.4540 1158.1785 Red. masses -- 3.1548 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6404 0.6258 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 -0.04 0.01 -0.06 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 6 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 7 6 0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 8 1 0.58 0.12 -0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 9 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 10 1 -0.59 0.11 0.04 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 11 1 -0.04 0.03 0.02 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 12 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 13 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 15 1 0.05 0.01 0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 16 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 17 1 -0.01 -0.04 0.09 0.01 0.16 0.12 0.01 0.03 0.02 18 1 -0.05 0.01 -0.08 0.03 0.24 0.12 -0.01 -0.03 -0.02 19 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 0.05 20 8 0.10 -0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 22 1 0.00 -0.16 0.00 0.01 0.00 0.01 0.27 0.00 0.65 23 1 0.00 -0.19 0.00 0.01 0.00 0.01 -0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5347 1184.7896 1206.2029 Red. masses -- 1.1418 1.1713 1.8406 Frc consts -- 0.9439 0.9688 1.5778 IR Inten -- 45.5042 1.4917 208.3081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.02 0.04 -0.02 0.00 0.01 0.00 2 6 0.01 0.00 0.00 0.05 -0.04 0.05 -0.01 0.01 0.00 3 6 0.03 0.01 0.02 -0.04 -0.03 -0.05 -0.01 -0.01 0.00 4 6 -0.02 -0.02 -0.02 0.02 0.03 0.01 0.00 -0.01 0.00 5 1 -0.14 0.31 -0.13 -0.19 0.42 -0.17 -0.10 0.23 -0.09 6 1 -0.20 -0.43 -0.18 0.13 0.28 0.12 -0.10 -0.23 -0.09 7 6 0.03 -0.01 0.01 0.01 0.00 0.00 -0.06 0.05 -0.05 8 1 0.00 -0.03 0.04 0.00 -0.01 0.01 -0.31 0.31 -0.18 9 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 10 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.31 -0.31 -0.18 11 1 0.23 0.03 0.44 -0.26 -0.04 -0.38 0.10 0.00 0.18 12 1 0.13 -0.01 0.28 0.32 -0.05 0.52 0.10 0.00 0.18 13 6 -0.01 0.02 0.00 0.00 -0.01 0.01 0.02 0.00 0.01 14 1 -0.06 0.29 -0.19 0.00 -0.01 0.00 0.02 -0.01 0.02 15 1 0.01 -0.01 0.04 0.01 -0.11 0.05 -0.07 0.27 -0.20 16 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 17 1 -0.06 -0.27 -0.18 -0.02 -0.11 -0.07 0.02 0.01 0.02 18 1 0.02 0.04 0.06 0.00 -0.10 -0.04 -0.07 -0.27 -0.20 19 8 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.10 0.02 0.08 20 8 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.10 -0.02 0.08 21 6 0.04 0.00 0.01 0.01 0.00 0.00 -0.09 0.00 -0.06 22 1 0.04 0.00 0.06 0.01 0.02 0.01 -0.09 0.00 -0.09 23 1 -0.05 0.00 -0.01 -0.01 -0.02 0.00 0.03 0.00 -0.03 37 38 39 A A A Frequencies -- 1208.0907 1236.3033 1298.8918 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0165 22.2958 3.1953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 7 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 8 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 9 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 10 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 11 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 12 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 15 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 17 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 18 1 0.00 0.01 0.00 -0.11 -0.41 -0.33 0.04 0.51 0.21 19 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 20 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2780 1318.7103 1371.3547 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2742 1.9947 1.4551 IR Inten -- 0.0002 6.0260 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 0.10 -0.02 0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 7 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 10 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 13 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 14 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 15 1 -0.01 0.05 -0.03 0.07 -0.23 0.18 -0.08 0.24 -0.18 16 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 17 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 18 1 0.01 0.05 0.03 0.07 0.22 0.17 0.08 0.24 0.19 19 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 43 44 45 A A A Frequencies -- 1403.4403 1453.8239 1464.5469 Red. masses -- 1.5892 2.5660 1.3329 Frc consts -- 1.8442 3.1955 1.6845 IR Inten -- 2.7749 81.0588 4.2240 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 3 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 -0.01 -0.06 0.00 0.04 0.06 0.03 0.00 0.00 0.00 5 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 6 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 -0.06 0.21 -0.01 0.04 -0.03 0.03 8 1 0.01 0.00 -0.01 0.38 -0.15 0.17 -0.10 0.14 -0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 10 1 -0.01 0.00 0.01 0.39 0.15 0.17 0.10 0.13 0.05 11 1 0.21 0.05 0.30 0.04 -0.03 0.27 -0.01 0.00 -0.01 12 1 -0.21 0.05 -0.30 0.04 0.03 0.27 0.01 0.00 0.00 13 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 14 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 15 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 16 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 17 1 0.01 0.24 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 18 1 0.07 0.16 0.11 0.02 0.24 0.17 0.02 -0.02 0.01 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 0.04 0.00 -0.02 0.01 0.01 0.00 0.64 0.00 23 1 0.00 0.04 0.00 0.02 0.01 -0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.8103 1521.1394 1540.2783 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8109 IR Inten -- 17.0361 1.3319 6.2124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 2 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 5 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 -0.03 0.05 -0.02 6 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 7 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 8 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 9 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 10 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 11 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 14 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 15 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 16 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 17 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 18 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 23 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 49 50 51 A A A Frequencies -- 1559.5841 1583.0538 1601.7096 Red. masses -- 2.9915 1.0961 3.6476 Frc consts -- 4.2871 1.6184 5.5134 IR Inten -- 8.0810 7.1337 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.15 0.08 -0.17 3 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.15 -0.12 -0.16 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 6 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.44 0.04 7 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 9 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 11 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 13 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 14 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 15 1 -0.28 -0.09 -0.22 -0.04 -0.03 -0.03 -0.11 -0.06 -0.09 16 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 17 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 18 1 -0.28 0.08 -0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 19 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4044 3020.9576 3036.3293 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8095 IR Inten -- 20.5777 106.8400 72.4684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 14 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 15 1 -0.46 0.22 0.47 0.02 -0.01 -0.02 0.45 -0.21 -0.46 16 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 17 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 18 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 -0.12 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 55 56 57 A A A Frequencies -- 3061.1735 3069.0906 3087.3672 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1578 6.0494 6.1417 IR Inten -- 86.3874 7.6599 35.9306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 -0.02 0.62 0.24 0.18 0.61 0.24 0.18 15 1 0.00 0.00 0.00 0.06 -0.04 -0.08 0.12 -0.07 -0.14 16 6 0.01 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 -0.02 -0.63 0.25 -0.18 0.60 -0.24 0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 0.09 0.12 0.07 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 23 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 58 59 60 A A A Frequencies -- 3153.4875 3159.2490 3171.8824 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9191 5.7983 49.5603 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 5 1 -0.25 -0.25 -0.35 0.15 0.15 0.22 0.25 0.25 0.36 6 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.48 -0.04 12 1 -0.05 0.50 0.05 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8062 3290.8961 3307.6487 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0986 IR Inten -- 30.7693 0.0868 1.5882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 -0.18 -0.42 -0.52 0.18 0.44 0.54 9 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.04 10 1 0.00 0.00 0.00 0.18 -0.44 0.54 0.17 -0.43 0.52 11 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.856761782.086241902.42341 X 0.99987 0.00000 0.01598 Y 0.00001 1.00000 -0.00021 Z -0.01598 0.00021 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01271 0.94865 1 imaginary frequencies ignored. Zero-point vibrational energy 509185.9 (Joules/Mol) 121.69834 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.70 177.04 194.41 248.90 287.77 (Kelvin) 351.42 400.50 531.83 730.66 776.19 853.08 857.00 1017.79 1072.97 1126.41 1168.28 1201.27 1208.82 1231.08 1260.11 1330.59 1364.96 1383.92 1384.81 1448.94 1456.18 1470.77 1515.93 1541.14 1575.91 1599.13 1666.36 1704.28 1704.65 1735.45 1738.17 1778.76 1868.81 1880.88 1897.33 1973.07 2019.24 2091.73 2107.15 2133.43 2188.58 2216.11 2243.89 2277.66 2304.50 4341.37 4346.48 4368.60 4404.34 4415.73 4442.03 4537.16 4545.45 4563.63 4583.66 4734.86 4758.96 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159502 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329167 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.084 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.566 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.052 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.403 Vibration 5 0.638 1.840 2.133 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431037D-73 -73.365485 -168.930273 Total V=0 0.691693D+16 15.839914 36.472749 Vib (Bot) 0.912616D-87 -87.039712 -200.416343 Vib (Bot) 1 0.208441D+01 0.318983 0.734485 Vib (Bot) 2 0.165956D+01 0.219993 0.506552 Vib (Bot) 3 0.150675D+01 0.178040 0.409952 Vib (Bot) 4 0.116376D+01 0.065862 0.151654 Vib (Bot) 5 0.996921D+00 -0.001339 -0.003083 Vib (Bot) 6 0.801222D+00 -0.096247 -0.221617 Vib (Bot) 7 0.691277D+00 -0.160348 -0.369214 Vib (Bot) 8 0.492649D+00 -0.307463 -0.707959 Vib (Bot) 9 0.321378D+00 -0.492984 -1.135138 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224761 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371717 Vib (Bot) 12 0.251808D+00 -0.598930 -1.379088 Vib (V=0) 0.146449D+03 2.165687 4.986678 Vib (V=0) 1 0.264354D+01 0.422186 0.972118 Vib (V=0) 2 0.223325D+01 0.348936 0.803456 Vib (V=0) 3 0.208754D+01 0.319635 0.735986 Vib (V=0) 4 0.176662D+01 0.247144 0.569069 Vib (V=0) 5 0.161528D+01 0.208248 0.479509 Vib (V=0) 6 0.144443D+01 0.159698 0.367718 Vib (V=0) 7 0.135315D+01 0.131346 0.302435 Vib (V=0) 8 0.120193D+01 0.079878 0.183927 Vib (V=0) 9 0.109438D+01 0.039167 0.090185 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025235 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640689D+06 5.806647 13.370300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027562 0.000005178 -0.000005514 2 6 0.000035415 -0.000007930 -0.000008234 3 6 -0.000029509 -0.000008953 0.000009572 4 6 0.000025593 0.000002786 0.000006326 5 1 -0.000000790 0.000001162 0.000001003 6 1 0.000001500 0.000000662 -0.000001488 7 6 -0.000051267 -0.000007462 0.000015794 8 1 0.000011236 -0.000000042 -0.000010613 9 6 0.000044663 0.000000836 -0.000016147 10 1 -0.000012152 0.000000128 0.000009719 11 1 0.000008286 -0.000001627 -0.000006459 12 1 -0.000009635 -0.000001695 0.000004589 13 6 0.000000431 0.000002721 -0.000006902 14 1 0.000006344 0.000001748 -0.000001452 15 1 0.000000249 0.000000383 0.000001732 16 6 -0.000001037 0.000002051 0.000013596 17 1 -0.000003018 -0.000000281 -0.000007342 18 1 0.000001223 0.000000893 -0.000000520 19 8 0.000011743 0.000001093 -0.000003059 20 8 -0.000008789 0.000001883 0.000003275 21 6 0.000000772 0.000003084 -0.000000004 22 1 -0.000000117 0.000003504 -0.000000417 23 1 -0.000003577 -0.000000124 0.000002544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051267 RMS 0.000012334 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016606 RMS 0.000003323 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15482 0.16307 Eigenvalues --- 0.18371 0.18746 0.23372 0.24268 0.26918 Eigenvalues --- 0.27588 0.29673 0.30157 0.30787 0.32285 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56590 0.56485 0.16961 -0.16957 -0.14504 D63 D54 D56 R13 D33 1 0.14489 0.11842 -0.11836 -0.11436 0.11060 Angle between quadratic step and forces= 67.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031714 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62018 0.00002 0.00000 0.00011 0.00011 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 4.37785 -0.00001 0.00000 -0.00190 -0.00190 4.37595 R5 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R6 2.86307 0.00001 0.00000 0.00009 0.00009 2.86316 R7 2.62042 -0.00002 0.00000 -0.00013 -0.00013 2.62030 R8 4.37387 0.00000 0.00000 0.00197 0.00197 4.37584 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 2.86325 0.00000 0.00000 -0.00008 -0.00008 2.86317 R11 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R12 2.03570 0.00000 0.00000 0.00005 0.00005 2.03574 R13 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R14 2.63198 0.00001 0.00000 0.00022 0.00022 2.63220 R15 2.03579 0.00000 0.00000 -0.00005 -0.00005 2.03575 R16 2.63241 0.00000 0.00000 -0.00020 -0.00020 2.63220 R17 2.07026 0.00000 0.00000 0.00002 0.00002 2.07029 R18 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 4.44263 0.00000 0.00000 -0.00148 -0.00148 4.44114 R21 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07029 R22 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R23 4.44241 0.00000 0.00000 -0.00125 -0.00125 4.44116 R24 2.69187 0.00000 0.00000 -0.00007 -0.00007 2.69180 R25 2.69172 0.00000 0.00000 0.00007 0.00007 2.69179 R26 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 A1 2.06756 -0.00001 0.00000 -0.00014 -0.00014 2.06741 A2 2.09932 0.00000 0.00000 0.00006 0.00006 2.09938 A3 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A4 1.72694 0.00000 0.00000 0.00038 0.00038 1.72733 A5 2.08089 0.00000 0.00000 -0.00008 -0.00008 2.08082 A6 2.09897 0.00000 0.00000 -0.00019 -0.00019 2.09878 A7 1.73923 0.00000 0.00000 0.00001 0.00001 1.73924 A8 1.63536 0.00000 0.00000 0.00041 0.00041 1.63577 A9 2.01653 0.00000 0.00000 -0.00009 -0.00009 2.01644 A10 1.72774 0.00000 0.00000 -0.00040 -0.00040 1.72735 A11 2.08075 0.00000 0.00000 0.00006 0.00006 2.08081 A12 2.09855 0.00000 0.00000 0.00022 0.00022 2.09877 A13 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73923 A14 1.63625 0.00000 0.00000 -0.00045 -0.00045 1.63580 A15 2.01634 0.00000 0.00000 0.00010 0.00010 2.01644 A16 2.06726 0.00001 0.00000 0.00015 0.00015 2.06741 A17 2.09056 0.00000 0.00000 -0.00003 -0.00003 2.09054 A18 2.09945 0.00000 0.00000 -0.00007 -0.00007 2.09938 A19 1.54348 0.00000 0.00000 0.00064 0.00065 1.54413 A20 1.86385 0.00000 0.00000 0.00043 0.00043 1.86429 A21 1.86543 0.00000 0.00000 0.00014 0.00014 1.86558 A22 2.21886 0.00000 0.00000 -0.00032 -0.00032 2.21854 A23 1.99474 0.00000 0.00000 -0.00022 -0.00022 1.99452 A24 1.90250 -0.00001 0.00000 -0.00022 -0.00022 1.90228 A25 1.86474 0.00000 0.00000 -0.00044 -0.00044 1.86430 A26 1.54480 0.00000 0.00000 -0.00065 -0.00065 1.54415 A27 1.86565 0.00000 0.00000 -0.00008 -0.00008 1.86557 A28 2.21819 0.00000 0.00000 0.00034 0.00034 2.21853 A29 1.90207 0.00001 0.00000 0.00020 0.00020 1.90228 A30 1.99432 0.00000 0.00000 0.00020 0.00020 1.99452 A31 1.91104 0.00000 0.00000 -0.00005 -0.00005 1.91100 A32 1.87937 0.00000 0.00000 0.00010 0.00010 1.87947 A33 1.96754 0.00000 0.00000 -0.00003 -0.00003 1.96752 A34 1.84431 0.00000 0.00000 -0.00004 -0.00004 1.84427 A35 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A36 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A37 2.15567 0.00000 0.00000 0.00001 0.00001 2.15568 A38 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A39 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A40 1.87953 0.00000 0.00000 -0.00006 -0.00006 1.87947 A41 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A42 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84421 0.00000 0.00000 0.00006 0.00006 1.84427 A44 2.15595 0.00000 0.00000 -0.00027 -0.00027 2.15568 A45 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A46 1.86551 0.00000 0.00000 -0.00007 -0.00007 1.86544 A47 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A48 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A49 1.91782 0.00000 0.00000 0.00007 0.00007 1.91788 A50 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A51 1.91795 0.00000 0.00000 -0.00007 -0.00007 1.91789 A52 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A53 1.05515 0.00000 0.00000 0.00038 0.00038 1.05553 A54 1.82375 0.00000 0.00000 0.00024 0.00024 1.82399 A55 1.82354 0.00000 0.00000 0.00044 0.00044 1.82398 D1 -1.13873 0.00000 0.00000 -0.00010 -0.00010 -1.13882 D2 -2.99596 0.00000 0.00000 -0.00033 -0.00033 -2.99629 D3 0.60033 0.00000 0.00000 0.00058 0.00058 0.60091 D4 1.76033 0.00000 0.00000 -0.00039 -0.00039 1.75994 D5 -0.09690 0.00000 0.00000 -0.00062 -0.00062 -0.09752 D6 -2.78380 0.00000 0.00000 0.00029 0.00029 -2.78351 D7 0.00054 -0.00001 0.00000 -0.00053 -0.00053 0.00001 D8 2.90032 0.00000 0.00000 -0.00029 -0.00029 2.90003 D9 -2.89978 0.00000 0.00000 -0.00024 -0.00024 -2.90002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25632 0.00000 0.00000 0.00010 0.00010 -1.25622 D12 0.98643 0.00000 0.00000 0.00008 0.00008 0.98651 D13 3.02069 0.00000 0.00000 0.00011 0.00011 3.02079 D14 0.87088 0.00000 0.00000 0.00013 0.00013 0.87102 D15 3.11363 0.00000 0.00000 0.00012 0.00012 3.11375 D16 -1.13529 0.00000 0.00000 0.00014 0.00014 -1.13515 D17 2.90756 0.00000 0.00000 0.00014 0.00014 2.90770 D18 -1.13287 0.00000 0.00000 0.00012 0.00012 -1.13275 D19 0.90139 0.00000 0.00000 0.00015 0.00015 0.90154 D20 -0.56836 0.00000 0.00000 -0.00082 -0.00082 -0.56918 D21 -2.74919 0.00000 0.00000 -0.00082 -0.00082 -2.75001 D22 1.53683 0.00000 0.00000 -0.00083 -0.00083 1.53600 D23 1.22235 0.00000 0.00000 -0.00016 -0.00016 1.22219 D24 -0.95848 0.00000 0.00000 -0.00015 -0.00015 -0.95863 D25 -2.95564 0.00000 0.00000 -0.00017 -0.00017 -2.95581 D26 3.01196 0.00000 0.00000 0.00005 0.00005 3.01201 D27 0.83112 0.00000 0.00000 0.00006 0.00006 0.83118 D28 -1.16603 0.00000 0.00000 0.00004 0.00004 -1.16599 D29 1.13892 0.00000 0.00000 -0.00008 -0.00008 1.13884 D30 -1.75959 0.00000 0.00000 -0.00033 -0.00033 -1.75991 D31 2.99665 0.00000 0.00000 -0.00035 -0.00035 2.99630 D32 0.09814 0.00000 0.00000 -0.00059 -0.00059 0.09755 D33 -0.60157 0.00000 0.00000 0.00063 0.00063 -0.60094 D34 2.78310 0.00000 0.00000 0.00039 0.00039 2.78349 D35 -0.98660 0.00000 0.00000 0.00008 0.00008 -0.98653 D36 1.25610 0.00000 0.00000 0.00011 0.00011 1.25621 D37 -3.02091 0.00000 0.00000 0.00010 0.00010 -3.02081 D38 -3.11390 0.00000 0.00000 0.00014 0.00014 -3.11377 D39 -0.87120 0.00000 0.00000 0.00017 0.00017 -0.87103 D40 1.13497 0.00000 0.00000 0.00016 0.00016 1.13513 D41 1.13260 0.00000 0.00000 0.00014 0.00014 1.13273 D42 -2.90789 0.00000 0.00000 0.00017 0.00017 -2.90772 D43 -0.90171 0.00000 0.00000 0.00016 0.00016 -0.90155 D44 2.75095 0.00000 0.00000 -0.00089 -0.00089 2.75006 D45 -1.53504 0.00000 0.00000 -0.00091 -0.00091 -1.53595 D46 0.57011 0.00000 0.00000 -0.00088 -0.00088 0.56923 D47 0.95884 0.00000 0.00000 -0.00020 -0.00020 0.95864 D48 2.95604 0.00000 0.00000 -0.00021 -0.00021 2.95582 D49 -1.22200 0.00000 0.00000 -0.00018 -0.00018 -1.22218 D50 -0.83121 0.00000 0.00000 0.00004 0.00004 -0.83117 D51 1.16598 0.00000 0.00000 0.00002 0.00002 1.16601 D52 -3.01206 0.00000 0.00000 0.00006 0.00006 -3.01200 D53 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D54 -1.76684 0.00000 0.00000 0.00104 0.00104 -1.76580 D55 2.01002 0.00000 0.00000 -0.00026 -0.00026 2.00976 D56 1.76473 0.00001 0.00000 0.00104 0.00104 1.76577 D57 -0.00215 0.00001 0.00000 0.00212 0.00212 -0.00003 D58 -2.50847 0.00000 0.00000 0.00082 0.00082 -2.50765 D59 -2.00943 0.00000 0.00000 -0.00032 -0.00032 -2.00975 D60 2.50687 0.00000 0.00000 0.00076 0.00076 2.50763 D61 0.00055 -0.00001 0.00000 -0.00054 -0.00054 0.00001 D62 -1.91028 0.00000 0.00000 0.00028 0.00028 -1.91000 D63 2.69626 0.00000 0.00000 -0.00045 -0.00045 2.69581 D64 0.09817 0.00001 0.00000 0.00075 0.00075 0.09892 D65 1.91035 0.00000 0.00000 -0.00034 -0.00034 1.91001 D66 -0.09904 0.00000 0.00000 0.00011 0.00011 -0.09893 D67 -2.69472 0.00000 0.00000 -0.00106 -0.00106 -2.69579 D68 -1.77032 0.00000 0.00000 -0.00089 -0.00089 -1.77122 D69 2.49322 0.00000 0.00000 -0.00096 -0.00096 2.49226 D70 0.42128 0.00000 0.00000 -0.00094 -0.00094 0.42034 D71 -0.00094 0.00000 0.00000 0.00092 0.00092 -0.00003 D72 2.15907 0.00000 0.00000 0.00089 0.00089 2.15996 D73 -2.09018 0.00000 0.00000 0.00097 0.00097 -2.08921 D74 -2.16100 0.00000 0.00000 0.00098 0.00098 -2.16002 D75 -0.00098 0.00000 0.00000 0.00095 0.00095 -0.00003 D76 2.03295 0.00000 0.00000 0.00103 0.00103 2.03398 D77 2.08814 0.00000 0.00000 0.00101 0.00101 2.08915 D78 -2.03503 0.00000 0.00000 0.00098 0.00098 -2.03404 D79 -0.00110 0.00000 0.00000 0.00106 0.00106 -0.00003 D80 -0.45496 0.00000 0.00000 0.00052 0.00052 -0.45444 D81 1.26678 0.00000 0.00000 0.00097 0.00097 1.26775 D82 1.77173 0.00000 0.00000 -0.00047 -0.00047 1.77126 D83 -0.41981 0.00000 0.00000 -0.00048 -0.00048 -0.42029 D84 -2.49168 0.00000 0.00000 -0.00053 -0.00053 -2.49221 D85 0.45431 0.00000 0.00000 0.00011 0.00011 0.45442 D86 -1.26780 0.00000 0.00000 0.00001 0.00001 -1.26779 D87 -0.15771 0.00000 0.00000 -0.00068 -0.00068 -0.15839 D88 -2.24028 0.00000 0.00000 -0.00063 -0.00063 -2.24092 D89 1.92793 0.00000 0.00000 -0.00073 -0.00073 1.92720 D90 0.15804 0.00000 0.00000 0.00035 0.00035 0.15839 D91 2.24055 0.00000 0.00000 0.00037 0.00037 2.24092 D92 -1.92752 0.00000 0.00000 0.00032 0.00032 -1.92720 D93 -1.57625 0.00000 0.00000 -0.00022 -0.00022 -1.57646 D94 -0.48260 0.00000 0.00000 0.00028 0.00028 -0.48232 D95 0.48255 0.00000 0.00000 -0.00024 -0.00024 0.48232 D96 1.57620 0.00000 0.00000 0.00026 0.00026 1.57646 D97 2.59486 0.00000 0.00000 -0.00033 -0.00033 2.59452 D98 -2.59469 0.00000 0.00000 0.00017 0.00017 -2.59452 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001300 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-5.819558D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3865 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3167 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3867 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3146 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5152 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0772 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3928 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,20) 1.393 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,23) 2.3509 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0956 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,23) 2.3508 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4623 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2821 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7778 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9465 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2264 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2624 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6505 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.6991 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5385 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9923 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2182 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2379 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6523 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.75 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5275 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4454 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7803 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2896 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.435 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.7909 -DE/DX = 0.0 ! ! A21 A(2,7,19) 106.8815 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1312 -DE/DX = 0.0 ! ! A23 A(8,7,19) 114.2904 -DE/DX = 0.0 ! ! A24 A(9,7,19) 109.0053 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8418 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5103 -DE/DX = 0.0 ! ! A27 A(3,9,20) 106.8938 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.0929 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9808 -DE/DX = 0.0 ! ! A30 A(10,9,20) 114.266 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4948 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6798 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.732 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6713 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6635 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2798 -DE/DX = 0.0 ! ! A37 A(13,14,23) 123.5107 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7289 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.494 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6892 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6652 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2785 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6656 -DE/DX = 0.0 ! ! A44 A(16,17,23) 123.5269 -DE/DX = 0.0 ! ! A45 A(7,19,21) 106.8814 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.8859 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3916 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7843 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.883 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7904 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8906 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0594 -DE/DX = 0.0 ! ! A53 A(14,23,17) 60.4559 -DE/DX = 0.0 ! ! A54 A(14,23,21) 104.4934 -DE/DX = 0.0 ! ! A55 A(17,23,21) 104.4811 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2443 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6559 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.3965 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8595 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5521 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4997 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0307 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1759 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.145 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9819 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5182 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 173.0725 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.898 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.3981 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.0476 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5912 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9087 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 51.6456 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.5647 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5172 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0541 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0355 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.917 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3457 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5724 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6199 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8088 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2555 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8169 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6953 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.623 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4676 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4601 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5281 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9692 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -173.0853 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4136 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9163 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.0293 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.8929 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.6098 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -51.6642 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.6179 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.9513 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6647 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9376 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3684 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0155 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.625 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8058 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5781 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0024 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.2324 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 115.1657 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1119 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.123 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -143.7248 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -115.1321 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 143.6331 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0312 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -109.4512 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 154.4843 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 5.6247 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 109.4551 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -5.6747 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -154.3963 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -101.432 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 142.8512 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 24.1378 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.054 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7059 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7585 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.8159 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.056 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.4796 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.6416 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5985 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0629 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -26.0671 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 72.5812 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 101.5129 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -24.0535 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -142.7627 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 26.0299 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -72.6394 -DE/DX = 0.0 ! ! D87 D(7,19,21,20) -9.0361 -DE/DX = 0.0 ! ! D88 D(7,19,21,22) -128.3587 -DE/DX = 0.0 ! ! D89 D(7,19,21,23) 110.4625 -DE/DX = 0.0 ! ! D90 D(9,20,21,19) 9.0552 -DE/DX = 0.0 ! ! D91 D(9,20,21,22) 128.3739 -DE/DX = 0.0 ! ! D92 D(9,20,21,23) -110.4385 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) -90.3122 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) -27.651 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) 27.6484 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) 90.3095 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.6743 -DE/DX = 0.0 ! ! 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00000012,-0.00000254|||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 9 minutes 31.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:31:16 2018.