Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4312. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 2\exo_full_molecule_B3 LYP_transitionstate.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -2.0237 -0.7022 -0.703 C -1.09488 -1.35481 0.10025 C -1.09339 1.35483 0.10184 C -2.02306 0.70412 -0.70212 H -2.61857 -1.24656 -1.42949 H -2.61749 1.24997 -1.42783 C 0.62812 -0.69969 -0.99688 H 0.36755 -1.41533 -1.75329 H -0.93377 2.42874 0.00983 H -0.93581 -2.42863 0.00657 C -0.70282 0.76946 1.43497 H 0.28866 1.15876 1.7422 H -1.4215 1.14101 2.19513 C -0.7034 -0.7715 1.43396 H 0.28792 -1.16193 1.7403 H -1.42204 -1.14351 2.19392 C 0.62832 0.70118 -0.99572 H 0.36853 1.41781 -1.75154 C 2.36126 -0.00071 0.35912 H 2.21827 -0.00148 1.44734 H 3.40322 -0.00078 0.01222 O 1.69692 -1.16516 -0.19959 O 1.69763 1.1649 -0.1979 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H20 and H12 Dist= 4.29D+00. Add virtual bond connecting atoms H20 and H15 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) 2.1451 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5075 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.1439 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(7,17) 1.4009 calculate D2E/DX2 analytically ! ! R14 R(7,22) 1.4123 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1086 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.541 calculate D2E/DX2 analytically ! ! R18 R(12,20) 2.2708 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.1086 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.1101 calculate D2E/DX2 analytically ! ! R21 R(15,20) 2.2713 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0735 calculate D2E/DX2 analytically ! ! R23 R(17,23) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0976 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.4524 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9456 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1538 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.147 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6085 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.6876 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.1935 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 98.0335 calculate D2E/DX2 analytically ! ! A8 A(7,2,14) 97.2236 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 114.8046 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 120.6823 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1817 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 95.6379 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 114.7996 calculate D2E/DX2 analytically ! ! A14 A(9,3,17) 98.0262 calculate D2E/DX2 analytically ! ! A15 A(11,3,17) 97.2547 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9412 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1501 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1541 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8122 calculate D2E/DX2 analytically ! ! A20 A(2,7,17) 107.7638 calculate D2E/DX2 analytically ! ! A21 A(2,7,22) 102.619 calculate D2E/DX2 analytically ! ! A22 A(8,7,17) 131.8607 calculate D2E/DX2 analytically ! ! A23 A(8,7,22) 111.2102 calculate D2E/DX2 analytically ! ! A24 A(17,7,22) 109.2075 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 109.904 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 107.931 calculate D2E/DX2 analytically ! ! A27 A(3,11,14) 112.8077 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 105.7649 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 110.5898 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.5662 calculate D2E/DX2 analytically ! ! A31 A(11,12,20) 122.9957 calculate D2E/DX2 analytically ! ! A32 A(2,14,11) 112.8075 calculate D2E/DX2 analytically ! ! A33 A(2,14,15) 109.9036 calculate D2E/DX2 analytically ! ! A34 A(2,14,16) 107.9323 calculate D2E/DX2 analytically ! ! A35 A(11,14,15) 110.5894 calculate D2E/DX2 analytically ! ! A36 A(11,14,16) 109.5662 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 105.7646 calculate D2E/DX2 analytically ! ! A38 A(14,15,20) 122.9839 calculate D2E/DX2 analytically ! ! A39 A(3,17,7) 107.7702 calculate D2E/DX2 analytically ! ! A40 A(3,17,18) 87.8543 calculate D2E/DX2 analytically ! ! A41 A(3,17,23) 102.6333 calculate D2E/DX2 analytically ! ! A42 A(7,17,18) 131.8334 calculate D2E/DX2 analytically ! ! A43 A(7,17,23) 109.2019 calculate D2E/DX2 analytically ! ! A44 A(18,17,23) 111.2081 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 115.8996 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 108.7389 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 108.7413 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 108.2053 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 108.2064 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 106.6729 calculate D2E/DX2 analytically ! ! A51 A(12,20,15) 61.4517 calculate D2E/DX2 analytically ! ! A52 A(12,20,19) 103.8327 calculate D2E/DX2 analytically ! ! A53 A(15,20,19) 103.8256 calculate D2E/DX2 analytically ! ! A54 A(7,22,19) 107.4027 calculate D2E/DX2 analytically ! ! A55 A(17,23,19) 107.4019 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4519 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -169.2532 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 35.2791 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.6161 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 0.8148 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -154.6528 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0119 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1777 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1601 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0057 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2876 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,17) 58.2637 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,22) 173.4608 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,8) 46.8365 calculate D2E/DX2 analytically ! ! D15 D(10,2,7,17) -179.6122 calculate D2E/DX2 analytically ! ! D16 D(10,2,7,22) -64.4151 calculate D2E/DX2 analytically ! ! D17 D(14,2,7,8) 163.2573 calculate D2E/DX2 analytically ! ! D18 D(14,2,7,17) -63.1914 calculate D2E/DX2 analytically ! ! D19 D(14,2,7,22) 52.0057 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -33.6013 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -157.518 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 87.5926 calculate D2E/DX2 analytically ! ! D23 D(7,2,14,11) 67.2188 calculate D2E/DX2 analytically ! ! D24 D(7,2,14,15) -56.6979 calculate D2E/DX2 analytically ! ! D25 D(7,2,14,16) -171.5872 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 169.5619 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 45.6452 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -69.2442 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 169.2871 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -0.775 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -35.306 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 154.6319 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,1) 66.4772 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,6) -103.5849 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) 157.5565 calculate D2E/DX2 analytically ! ! D36 D(4,3,11,13) -87.5542 calculate D2E/DX2 analytically ! ! D37 D(4,3,11,14) 33.6389 calculate D2E/DX2 analytically ! ! D38 D(9,3,11,12) -45.664 calculate D2E/DX2 analytically ! ! D39 D(9,3,11,13) 69.2253 calculate D2E/DX2 analytically ! ! D40 D(9,3,11,14) -169.5816 calculate D2E/DX2 analytically ! ! D41 D(17,3,11,12) 56.6853 calculate D2E/DX2 analytically ! ! D42 D(17,3,11,13) 171.5746 calculate D2E/DX2 analytically ! ! D43 D(17,3,11,14) -67.2323 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,7) -58.2655 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,18) 75.2749 calculate D2E/DX2 analytically ! ! D46 D(4,3,17,23) -173.4655 calculate D2E/DX2 analytically ! ! D47 D(9,3,17,7) 179.6107 calculate D2E/DX2 analytically ! ! D48 D(9,3,17,18) -46.8489 calculate D2E/DX2 analytically ! ! D49 D(9,3,17,23) 64.4107 calculate D2E/DX2 analytically ! ! D50 D(11,3,17,7) 63.1897 calculate D2E/DX2 analytically ! ! D51 D(11,3,17,18) -163.2699 calculate D2E/DX2 analytically ! ! D52 D(11,3,17,23) -52.0103 calculate D2E/DX2 analytically ! ! D53 D(2,7,17,3) 0.0005 calculate D2E/DX2 analytically ! ! D54 D(2,7,17,18) -103.5392 calculate D2E/DX2 analytically ! ! D55 D(2,7,17,23) 110.7827 calculate D2E/DX2 analytically ! ! D56 D(8,7,17,3) 103.4878 calculate D2E/DX2 analytically ! ! D57 D(8,7,17,18) -0.052 calculate D2E/DX2 analytically ! ! D58 D(8,7,17,23) -145.73 calculate D2E/DX2 analytically ! ! D59 D(22,7,17,3) -110.7646 calculate D2E/DX2 analytically ! ! D60 D(22,7,17,18) 145.6957 calculate D2E/DX2 analytically ! ! D61 D(22,7,17,23) 0.0176 calculate D2E/DX2 analytically ! ! D62 D(2,7,22,19) -112.0886 calculate D2E/DX2 analytically ! ! D63 D(8,7,22,19) 155.3369 calculate D2E/DX2 analytically ! ! D64 D(17,7,22,19) 2.0577 calculate D2E/DX2 analytically ! ! D65 D(3,11,12,20) -98.63 calculate D2E/DX2 analytically ! ! D66 D(13,11,12,20) 145.11 calculate D2E/DX2 analytically ! ! D67 D(14,11,12,20) 26.5691 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) -0.0212 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 123.5165 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -120.2821 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -123.56 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) -0.0222 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 116.1792 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 120.238 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -116.2242 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) -0.0229 calculate D2E/DX2 analytically ! ! D77 D(11,12,20,15) -29.1338 calculate D2E/DX2 analytically ! ! D78 D(11,12,20,19) 69.2735 calculate D2E/DX2 analytically ! ! D79 D(2,14,15,20) 98.6755 calculate D2E/DX2 analytically ! ! D80 D(11,14,15,20) -26.5227 calculate D2E/DX2 analytically ! ! D81 D(16,14,15,20) -145.0633 calculate D2E/DX2 analytically ! ! D82 D(14,15,20,12) 29.1125 calculate D2E/DX2 analytically ! ! D83 D(14,15,20,19) -69.3066 calculate D2E/DX2 analytically ! ! D84 D(3,17,23,19) 112.0725 calculate D2E/DX2 analytically ! ! D85 D(7,17,23,19) -2.0858 calculate D2E/DX2 analytically ! ! D86 D(18,17,23,19) -155.3015 calculate D2E/DX2 analytically ! ! D87 D(21,19,20,12) 148.2629 calculate D2E/DX2 analytically ! ! D88 D(21,19,20,15) -148.2412 calculate D2E/DX2 analytically ! ! D89 D(22,19,20,12) -89.6323 calculate D2E/DX2 analytically ! ! D90 D(22,19,20,15) -26.1364 calculate D2E/DX2 analytically ! ! D91 D(23,19,20,12) 26.1548 calculate D2E/DX2 analytically ! ! D92 D(23,19,20,15) 89.6507 calculate D2E/DX2 analytically ! ! D93 D(20,19,22,7) 113.8422 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,7) -119.4938 calculate D2E/DX2 analytically ! ! D95 D(23,19,22,7) -3.2724 calculate D2E/DX2 analytically ! ! D96 D(20,19,23,17) -113.8302 calculate D2E/DX2 analytically ! ! D97 D(21,19,23,17) 119.5035 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,17) 3.2828 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 -2.023697 -0.702201 -0.702998 2 6 0 -1.094876 -1.354814 0.100251 3 6 0 -1.093390 1.354829 0.101838 4 6 0 -2.023062 0.704116 -0.702117 5 1 0 -2.618569 -1.246564 -1.429491 6 1 0 -2.617487 1.249970 -1.427834 7 6 0 0.628115 -0.699692 -0.996882 8 1 0 0.367547 -1.415329 -1.753294 9 1 0 -0.933772 2.428737 0.009829 10 1 0 -0.935813 -2.428626 0.006572 11 6 0 -0.702824 0.769461 1.434969 12 1 0 0.288656 1.158756 1.742201 13 1 0 -1.421497 1.141006 2.195129 14 6 0 -0.703395 -0.771504 1.433961 15 1 0 0.287923 -1.161930 1.740301 16 1 0 -1.422042 -1.143513 2.193923 17 6 0 0.628323 0.701179 -0.995716 18 1 0 0.368528 1.417808 -1.751536 19 6 0 2.361257 -0.000711 0.359122 20 1 0 2.218271 -0.001482 1.447335 21 1 0 3.403218 -0.000782 0.012222 22 8 0 1.696917 -1.165156 -0.199594 23 8 0 1.697625 1.164902 -0.197896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390619 0.000000 3 C 2.396790 2.709644 0.000000 4 C 1.406317 2.396772 1.390705 0.000000 5 H 1.085355 2.161821 3.382068 2.165376 0.000000 6 H 2.165397 3.382054 2.161889 1.085340 2.496535 7 C 2.668048 2.145130 2.896864 3.014349 3.320719 8 H 2.707346 2.361773 3.640004 3.363336 3.008358 9 H 3.390993 3.788059 1.089597 2.160495 4.291622 10 H 2.160445 1.089564 3.787933 3.390932 2.508230 11 C 2.912284 2.539236 1.507460 2.512854 3.992439 12 H 3.845665 3.305782 2.153900 3.394912 4.929214 13 H 3.487004 3.274800 2.129611 2.991118 4.502371 14 C 2.512886 1.507412 2.539279 2.912354 3.477489 15 H 3.394797 2.153857 3.305550 3.845541 4.301446 16 H 2.991471 2.129589 3.275140 3.487407 3.817254 17 C 3.014692 2.897873 2.143870 2.667593 3.811059 18 H 3.364017 3.641167 2.361391 2.707460 4.015637 19 C 4.565962 3.720949 3.719982 4.565661 5.435987 20 H 4.807206 3.824014 3.823224 4.806966 5.763799 21 H 5.518599 4.698298 4.697361 5.518304 6.316045 22 O 3.782950 2.814247 3.771869 4.193441 4.488061 23 O 4.193977 3.773052 2.813481 3.782866 5.095245 6 7 8 9 10 6 H 0.000000 7 C 3.810621 0.000000 8 H 4.014993 1.073402 0.000000 9 H 2.508239 3.638685 4.424803 0.000000 10 H 4.291575 2.538110 2.413016 4.857365 0.000000 11 C 3.477422 3.137468 4.010489 2.199445 3.510322 12 H 4.301524 3.327407 4.341730 2.471496 4.169058 13 H 3.816821 4.216398 5.032452 2.582956 4.215204 14 C 3.992490 2.772557 3.423452 3.510380 2.199434 15 H 4.929072 2.796706 3.503678 4.168928 2.471409 16 H 4.502774 3.818554 4.342469 4.215406 2.583106 17 C 3.320117 1.400872 2.263081 2.536872 3.639613 18 H 3.008195 2.262895 2.833138 2.412544 4.425755 19 C 5.435559 2.308918 3.230840 4.108703 4.109712 20 H 5.763444 2.998381 3.958304 4.231756 4.232620 21 H 6.315618 3.034463 3.785933 4.971122 4.972087 22 O 5.094653 1.412325 2.060047 4.458750 2.927478 23 O 4.487781 2.293238 3.293321 2.926547 4.459848 11 12 13 14 15 11 C 0.000000 12 H 1.108591 0.000000 13 H 1.110126 1.769204 0.000000 14 C 1.540965 2.192049 2.180078 0.000000 15 H 2.192049 2.320687 2.903877 1.108597 0.000000 16 H 2.180081 2.903615 2.284519 1.110129 1.769207 17 C 2.772155 2.796594 3.817945 3.137770 3.327587 18 H 3.423735 3.504238 4.342462 4.011172 4.342174 19 C 3.337545 2.748262 4.357025 3.337887 2.748599 20 H 3.021143 2.270796 3.887465 3.021464 2.271280 21 H 4.413283 3.746712 5.417254 4.413573 3.746943 22 O 3.489025 3.339810 4.558244 2.930011 2.397596 23 O 2.929979 2.397751 3.931420 3.489631 3.340361 16 17 18 19 20 16 H 0.000000 17 C 4.216715 0.000000 18 H 5.033205 1.073459 0.000000 19 C 4.357275 2.308960 3.230796 0.000000 20 H 3.887609 2.998360 3.958372 1.097567 0.000000 21 H 5.417452 3.034589 3.785840 1.098190 1.861088 22 O 3.931577 2.293231 3.293151 1.452392 2.082864 23 O 4.558717 1.412431 2.060160 1.452353 2.082861 21 22 23 21 H 0.000000 22 O 2.076559 0.000000 23 O 2.076539 2.330059 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 -2.023697 -0.702201 -0.702998 2 6 0 -1.094876 -1.354814 0.100251 3 6 0 -1.093390 1.354829 0.101838 4 6 0 -2.023062 0.704116 -0.702117 5 1 0 -2.618569 -1.246564 -1.429491 6 1 0 -2.617487 1.249970 -1.427834 7 6 0 0.628115 -0.699692 -0.996882 8 1 0 0.367547 -1.415329 -1.753294 9 1 0 -0.933772 2.428737 0.009829 10 1 0 -0.935813 -2.428626 0.006572 11 6 0 -0.702824 0.769461 1.434969 12 1 0 0.288656 1.158756 1.742201 13 1 0 -1.421497 1.141006 2.195129 14 6 0 -0.703395 -0.771504 1.433961 15 1 0 0.287923 -1.161930 1.740301 16 1 0 -1.422042 -1.143513 2.193923 17 6 0 0.628323 0.701179 -0.995716 18 1 0 0.368528 1.417808 -1.751536 19 6 0 2.361257 -0.000711 0.359122 20 1 0 2.218271 -0.001482 1.447335 21 1 0 3.403218 -0.000782 0.012222 22 8 0 1.696917 -1.165156 -0.199594 23 8 0 1.697625 1.164902 -0.197896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999772 1.0978453 1.0232327 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.824233069500 -1.326967948205 -1.328473807194 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 -3.824233069500 -1.326967948205 -1.328473807194 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 -3.824233069500 -1.326967948205 -1.328473807194 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.824233069500 -1.326967948205 -1.328473807194 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.069015612067 -2.560227588348 0.189446819321 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 -2.069015612067 -2.560227588348 0.189446819321 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 -2.069015612067 -2.560227588348 0.189446819321 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.069015612067 -2.560227588348 0.189446819321 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.066208064295 2.560255599864 0.192445814694 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 -2.066208064295 2.560255599864 0.192445814694 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 -2.066208064295 2.560255599864 0.192445814694 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.066208064295 2.560255599864 0.192445814694 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.823033397159 1.330586037954 -1.326808958470 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 -3.823033397159 1.330586037954 -1.326808958470 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 -3.823033397159 1.330586037954 -1.326808958470 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.823033397159 1.330586037954 -1.326808958470 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.948378116043 -2.355665063569 -2.701346614652 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 -4.948378116043 -2.355665063569 -2.701346614652 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.946333971599 2.362100478103 -2.698215338450 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 -4.946333971599 2.362100478103 -2.698215338450 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.186965365858 -1.322226052567 -1.883834082031 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 1.186965365858 -1.322226052567 -1.883834082031 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 1.186965365858 -1.322226052567 -1.883834082031 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.186965365858 -1.322226052567 -1.883834082031 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.694563361436 -2.674584049407 -3.313245605659 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 0.694563361436 -2.674584049407 -3.313245605659 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -1.764573990372 4.589647646255 0.018574002933 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -1.764573990372 4.589647646255 0.018574002933 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -1.768429872257 -4.589438152197 0.012419164918 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -1.768429872257 -4.589438152197 0.012419164918 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -1.328145161044 1.454070477268 2.711698303954 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 -1.328145161044 1.454070477268 2.711698303954 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 -1.328145161044 1.454070477268 2.711698303954 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -1.328145161044 1.454070477268 2.711698303954 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.545480421105 2.189731626322 3.292282643212 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 0.545480421105 2.189731626322 3.292282643212 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.686240390394 2.156188618083 4.148192521128 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.686240390394 2.156188618083 4.148192521128 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 39 S 6 bf 105 - 105 -1.329223861829 -1.457931353217 2.709793460012 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 40 SP 3 bf 106 - 109 -1.329223861829 -1.457931353217 2.709793460012 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 41 SP 1 bf 110 - 113 -1.329223861829 -1.457931353217 2.709793460012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 42 D 1 bf 114 - 119 -1.329223861829 -1.457931353217 2.709793460012 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 0.544095753099 -2.195729354258 3.288692163560 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 0.544095753099 -2.195729354258 3.288692163560 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -2.687269797698 -2.160926637408 4.145913511412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -2.687269797698 -2.160926637408 4.145913511412 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.187358126317 1.325036484980 -1.881630661360 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 1.187358126317 1.325036484980 -1.881630661360 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 1.187358126317 1.325036484980 -1.881630661360 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.187358126317 1.325036484980 -1.881630661360 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.696416570837 2.679268977750 -3.309923467117 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 0.696416570837 2.679268977750 -3.309923467117 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.462128944285 -0.001343016131 0.678642113067 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 C19 Shell 54 SP 3 bf 142 - 145 4.462128944285 -0.001343016131 0.678642113067 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 C19 Shell 55 SP 1 bf 146 - 149 4.462128944285 -0.001343016131 0.678642113067 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.462128944285 -0.001343016131 0.678642113067 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 4.191924563615 -0.002800025863 2.735066657313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 4.191924563615 -0.002800025863 2.735066657313 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.431149875448 -0.001476961631 0.023096117569 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.431149875448 -0.001476961631 0.023096117569 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.206708536675 -2.201825306431 -0.377178112994 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.206708536675 -2.201825306431 -0.377178112994 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.206708536675 -2.201825306431 -0.377178112994 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.206708536675 -2.201825306431 -0.377178112994 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.208045959503 2.201346187461 -0.373969358021 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.208045959503 2.201346187461 -0.373969358021 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.208045959503 2.201346187461 -0.373969358021 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.208045959503 2.201346187461 -0.373969358021 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4945808661 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481855524 A.U. after 15 cycles NFock= 15 Conv=0.42D-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 1.66D-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. 58 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= 2.87D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 391 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 -- -10.18821 -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 -0.39956 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 -- -0.18387 Alpha virt. eigenvalues -- 0.00072 0.01776 0.08054 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16839 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 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47592 0.49325 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60549 0.61900 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85169 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 1.09772 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18869 1.22328 1.23681 1.28179 1.29235 Alpha virt. eigenvalues -- 1.37841 1.37962 1.42829 1.44448 1.45100 Alpha virt. eigenvalues -- 1.48261 1.50281 1.51874 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64706 1.66558 1.71389 1.73664 1.77196 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85594 1.86279 1.89939 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98778 1.99394 Alpha virt. eigenvalues -- 2.00537 2.02754 2.03242 2.05748 2.10421 Alpha virt. eigenvalues -- 2.12864 2.15874 2.16380 2.21804 2.24014 Alpha virt. eigenvalues -- 2.25826 2.27019 2.30436 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38543 2.40985 2.41150 2.44511 2.45768 Alpha virt. eigenvalues -- 2.48412 2.52544 2.54762 2.59563 2.62921 Alpha virt. eigenvalues -- 2.67333 2.69128 2.69856 2.70413 2.73701 Alpha virt. eigenvalues -- 2.75654 2.83400 2.84920 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11853 3.14240 4.01455 4.14540 4.14963 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41239 4.46801 Alpha virt. eigenvalues -- 4.51208 4.67790 4.94103 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 -0.00139 0.00035 0.00029 0.00049 -0.00133 7 3PX -0.00056 0.00020 0.00030 0.00005 -0.00070 8 3PY -0.00006 0.00023 0.00026 -0.00011 -0.00045 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 -0.00022 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 0.00135 -0.00041 -0.00117 0.00179 0.00517 22 3PX -0.00023 -0.00011 -0.00025 0.00101 0.00112 23 3PY 0.00062 -0.00020 -0.00082 0.00042 0.00184 24 3PZ -0.00030 -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 -0.00022 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 -0.00048 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 -0.00006 0.00017 36 3S -0.00060 0.00127 -0.00118 0.00196 -0.00511 37 3PX -0.00008 -0.00025 -0.00025 0.00104 -0.00109 38 3PY 0.00029 -0.00058 0.00082 -0.00048 0.00183 39 3PZ -0.00014 -0.00032 -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 0.00014 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 0.00055 -0.00132 0.00030 0.00044 0.00134 52 3PX 0.00027 -0.00053 0.00030 0.00003 0.00070 53 3PY -0.00024 0.00003 -0.00026 0.00012 -0.00044 54 3PZ 0.00021 -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 0.00000 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 0.69111 0.71325 66 2S 0.00025 0.00009 -0.00042 0.03414 0.03646 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 0.00073 70 3S -0.00216 0.00000 0.00097 -0.00760 -0.02213 71 3PX -0.00101 0.00030 0.00065 0.00012 -0.00052 72 3PY 0.00071 0.00006 0.00051 0.00075 -0.00571 73 3PZ -0.00085 0.00030 0.00076 -0.00105 -0.00436 74 4XX 0.00014 -0.00002 0.00006 -0.00626 -0.00616 75 4YY 0.00010 -0.00009 -0.00004 -0.00629 -0.00581 76 4ZZ 0.00007 -0.00002 -0.00005 -0.00622 -0.00606 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 0.00007 0.00010 0.00033 0.00145 0.00020 82 9 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 83 2S -0.00006 0.00012 -0.00027 -0.00006 -0.00003 84 10 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 85 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00002 86 11 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 87 2S -0.00009 0.00001 -0.00010 -0.00016 0.00035 88 2PX -0.00003 0.00004 -0.00009 -0.00014 0.00014 89 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 90 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 91 3S 0.00073 -0.00016 0.00078 -0.00015 -0.00023 92 3PX 0.00011 0.00005 0.00010 0.00064 -0.00158 93 3PY -0.00020 0.00033 -0.00001 -0.00022 0.00097 94 3PZ -0.00037 0.00048 -0.00057 -0.00027 0.00039 95 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 96 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 97 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 98 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 99 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 100 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 101 12 H 1S -0.00006 0.00010 -0.00008 -0.00004 0.00016 102 2S 0.00002 -0.00047 0.00006 -0.00041 0.00042 103 13 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 104 2S 0.00011 -0.00016 0.00018 0.00053 -0.00086 105 14 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 106 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 107 2PX 0.00004 -0.00003 -0.00009 -0.00013 -0.00014 108 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 109 2PZ -0.00006 0.00000 0.00002 0.00020 0.00029 110 3S -0.00027 0.00070 0.00077 -0.00016 0.00023 111 3PX 0.00003 0.00012 0.00010 0.00059 0.00160 112 3PY -0.00036 0.00015 0.00001 0.00019 0.00098 113 3PZ 0.00052 -0.00029 -0.00057 -0.00026 -0.00040 114 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 115 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 116 4ZZ 0.00000 -0.00002 -0.00001 -0.00010 -0.00017 117 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 118 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 119 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 120 15 H 1S 0.00011 -0.00004 -0.00008 -0.00003 -0.00016 121 2S -0.00047 -0.00005 0.00006 -0.00039 -0.00043 122 16 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 123 2S -0.00017 0.00008 0.00017 0.00051 0.00088 124 17 C 1S 0.00000 0.00001 -0.00014 0.71288 -0.69150 125 2S 0.00006 0.00026 -0.00042 0.03526 -0.03538 126 2PX -0.00006 0.00025 0.00001 0.00033 -0.00026 127 2PY 0.00000 0.00015 0.00013 0.00017 0.00017 128 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00071 129 3S 0.00031 -0.00214 0.00098 -0.00830 0.02189 130 3PX 0.00045 -0.00095 0.00065 0.00010 0.00052 131 3PY 0.00004 -0.00071 -0.00051 -0.00057 -0.00573 132 3PZ 0.00042 -0.00080 0.00076 -0.00119 0.00432 133 4XX -0.00004 0.00014 0.00006 -0.00645 0.00597 134 4YY -0.00010 0.00009 -0.00004 -0.00647 0.00562 135 4ZZ -0.00003 0.00006 -0.00005 -0.00640 0.00586 136 4XY 0.00001 0.00009 -0.00004 0.00008 0.00006 137 4XZ -0.00003 0.00009 0.00016 0.00016 -0.00012 138 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 139 18 H 1S 0.00004 0.00012 0.00006 -0.00023 0.00016 140 2S 0.00008 0.00008 0.00033 0.00146 -0.00015 141 19 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 142 2S 0.00017 0.00020 0.04855 -0.00060 -0.00001 143 2PX -0.00011 -0.00013 -0.00076 -0.00005 0.00000 144 2PY -0.00029 0.00025 0.00000 0.00000 0.00013 145 2PZ -0.00011 -0.00013 -0.00052 -0.00005 0.00000 146 3S -0.00182 -0.00210 -0.01409 0.00255 0.00004 147 3PX 0.00033 0.00038 0.00091 -0.00117 -0.00002 148 3PY 0.00079 -0.00068 0.00000 0.00000 0.00010 149 3PZ 0.00031 0.00035 0.00027 -0.00089 -0.00001 150 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 151 4YY 0.00028 0.00033 -0.00878 -0.00001 0.00000 152 4ZZ 0.00007 0.00009 -0.00871 -0.00004 0.00000 153 4XY 0.00014 -0.00012 0.00000 0.00000 0.00000 154 4XZ 0.00008 0.00009 -0.00003 0.00022 0.00000 155 4YZ 0.00013 -0.00011 0.00000 0.00000 0.00002 156 20 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 157 2S 0.00015 0.00017 0.00274 0.00000 0.00000 158 21 H 1S 0.00011 0.00013 -0.00018 -0.00010 0.00000 159 2S 0.00007 0.00008 0.00246 0.00002 0.00000 160 22 O 1S 0.99004 0.07282 -0.00008 -0.00005 -0.00016 161 2S 0.02564 0.00195 -0.00007 -0.00002 -0.00050 162 2PX -0.00020 -0.00001 -0.00008 0.00008 0.00004 163 2PY 0.00086 0.00005 0.00000 0.00003 -0.00003 164 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 165 3S 0.01304 0.00078 0.00167 0.00062 0.00467 166 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V Eigenvalues -- 4.14963 4.25176 4.27632 4.37383 4.41239 1 1 C 1S -0.16521 -0.26669 -0.14271 -0.05010 0.24980 2 2S 1.16608 1.46516 0.80504 0.30002 -1.44732 3 2PX -0.00258 -0.10446 -0.04655 0.00681 0.06345 4 2PY 0.04802 0.05344 0.04290 -0.00585 0.17235 5 2PZ 0.02038 -0.06997 -0.01528 0.03087 0.01507 6 3S 0.20131 1.09057 0.62853 -0.08098 -0.73454 7 3PX -0.08122 0.24341 0.09326 -0.06658 0.15454 8 3PY -0.02881 -0.00109 -0.08780 0.03555 -0.25373 9 3PZ -0.09204 0.15959 0.01046 -0.09005 0.30354 10 4XX -0.66272 -1.04141 -0.53249 -0.15084 0.94111 11 4YY -0.61755 -0.90907 -0.50095 -0.17709 1.18077 12 4ZZ -0.65166 -1.04296 -0.57163 -0.19751 0.94710 13 4XY -0.00589 0.02347 0.01501 -0.02129 -0.03233 14 4XZ -0.00864 -0.03379 -0.02607 -0.00584 0.00376 15 4YZ -0.01010 0.03079 0.00134 -0.04177 0.01231 16 2 C 1S -0.12002 0.06032 0.01035 -0.11762 0.19362 17 2S 0.71660 -0.30093 -0.16366 0.48097 -0.57246 18 2PX -0.04439 -0.09116 -0.04962 0.00733 0.09509 19 2PY 0.03288 0.05420 0.02794 -0.02061 0.05266 20 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0.29537 0.11959 -0.35101 -0.58947 41 4YY -0.48469 0.24763 0.06127 -0.44079 -0.58281 42 4ZZ -0.35929 0.19167 0.13355 -0.35358 -0.51757 43 4XY 0.01567 0.08478 -0.00095 -0.02915 0.04472 44 4XZ 0.05858 0.04981 0.05091 -0.03203 0.13065 45 4YZ -0.01742 0.09867 -0.00036 0.00202 0.02002 46 4 C 1S -0.16520 -0.26662 -0.14248 -0.04926 -0.25012 47 2S 1.15707 1.46473 0.80383 0.29470 1.44912 48 2PX -0.00177 -0.10448 -0.04661 0.00698 -0.06340 49 2PY -0.04845 -0.05327 -0.04301 0.00513 0.17233 50 2PZ 0.02120 -0.06998 -0.01537 0.03084 -0.01483 51 3S 0.24577 1.09038 0.62685 -0.08111 0.73524 52 3PX -0.06315 0.24349 0.09317 -0.06522 -0.15493 53 3PY 0.01485 0.00047 0.08855 -0.03497 -0.25318 54 3PZ -0.07791 0.15953 0.01043 -0.08828 -0.30398 55 4XX -0.65943 -1.04120 -0.53173 -0.14753 -0.94230 56 4YY -0.61321 -0.90863 -0.49996 -0.17312 -1.18190 57 4ZZ -0.64977 -1.04273 -0.57083 -0.19421 -0.94836 58 4XY 0.00667 -0.02326 -0.01496 0.02135 -0.03258 59 4XZ -0.00686 -0.03381 -0.02616 -0.00582 -0.00390 60 4YZ 0.01105 -0.03053 -0.00122 0.04171 0.01209 61 5 H 1S 0.07469 0.10951 0.05154 0.04737 -0.06816 62 2S -0.17025 -0.14072 -0.14129 -0.09003 0.26266 63 6 H 1S 0.07491 0.10950 0.05146 0.04715 0.06838 64 2S -0.16410 -0.14063 -0.14126 -0.08890 -0.26313 65 7 C 1S -0.18818 0.00952 0.16118 0.26377 0.07743 66 2S 1.21767 -0.14357 -0.73684 -1.30349 -0.69098 67 2PX -0.03722 -0.01754 0.01354 0.00281 -0.00560 68 2PY 0.07072 -0.04598 -0.01045 -0.02865 0.05588 69 2PZ -0.03766 -0.01632 0.05517 0.08786 0.01931 70 3S 0.46257 0.09556 -0.38990 -1.36034 -0.27428 71 3PX 0.02879 0.23501 0.10072 0.03403 -0.48422 72 3PY -0.06994 0.10174 -0.17108 0.10458 0.02199 73 3PZ -0.02581 0.24872 -0.09072 -0.30544 -0.06044 74 4XX -0.77995 0.05071 0.57009 1.00967 0.40705 75 4YY -0.68604 0.05301 0.51157 0.89259 0.43727 76 4ZZ -0.75490 0.08278 0.59959 0.99451 0.36384 77 4XY 0.02160 -0.00478 -0.02678 -0.04816 -0.02537 78 4XZ -0.01979 0.03977 0.01222 0.06434 -0.02333 79 4YZ -0.00366 -0.02461 0.00513 0.00500 0.01843 80 8 H 1S 0.08860 0.03301 -0.08397 -0.06469 -0.08297 81 2S -0.21084 0.12894 0.05818 0.20550 0.08538 82 9 H 1S 0.07151 -0.03246 0.00762 0.04328 0.06648 83 2S -0.10247 -0.00037 0.03316 -0.08663 0.06194 84 10 H 1S 0.07169 -0.03247 0.00770 0.04358 -0.06639 85 2S -0.09572 -0.00034 0.03276 -0.08649 -0.06198 86 11 C 1S -0.18521 0.21836 -0.07488 -0.13004 -0.14279 87 2S 1.12927 -1.11042 0.45458 0.57976 0.91637 88 2PX -0.00307 -0.02282 -0.01282 -0.04631 -0.02453 89 2PY -0.02808 0.00536 -0.01963 0.01617 0.05125 90 2PZ -0.01186 -0.04206 0.03403 0.03886 0.03595 91 3S 0.64129 -0.91418 0.19072 0.55908 0.14463 92 3PX 0.01295 0.03391 0.07233 0.20255 0.26902 93 3PY 0.08318 -0.06061 0.00381 0.03048 0.09471 94 3PZ 0.07603 0.04562 0.02552 -0.07939 0.23291 95 4XX -0.72859 0.83376 -0.28992 -0.47287 -0.56430 96 4YY -0.63296 0.71399 -0.26815 -0.41608 -0.65946 97 4ZZ -0.72197 0.81454 -0.32513 -0.44631 -0.55254 98 4XY -0.00512 -0.00322 0.00024 0.00283 -0.02287 99 4XZ 0.00925 -0.01367 -0.02201 0.00064 0.03388 100 4YZ -0.01923 0.01076 0.01287 -0.04203 -0.03439 101 12 H 1S 0.06549 -0.06230 0.02063 0.02510 0.01995 102 2S -0.20388 0.19561 -0.11098 -0.28453 -0.22979 103 13 H 1S 0.06546 -0.05770 0.02665 0.04814 0.08868 104 2S -0.21035 0.22647 -0.03156 -0.00434 -0.13224 105 14 C 1S -0.18565 0.21837 -0.07484 -0.13074 0.14210 106 2S 1.13805 -1.11051 0.45398 0.58443 -0.91323 107 2PX -0.00164 -0.02281 -0.01290 -0.04636 0.02441 108 2PY 0.02818 -0.00529 0.01958 -0.01643 0.05124 109 2PZ -0.01117 -0.04207 0.03403 0.03897 -0.03562 110 3S 0.61812 -0.91427 0.19126 0.55946 -0.14108 111 3PX 0.01178 0.03373 0.07279 0.20335 -0.26834 112 3PY -0.09092 0.06064 -0.00371 -0.03111 0.09498 113 3PZ 0.08992 0.04581 0.02485 -0.07801 -0.23331 114 4XX -0.73089 0.83381 -0.28974 -0.47564 0.56173 115 4YY -0.63747 0.71405 -0.26781 -0.41951 0.65733 116 4ZZ -0.72634 0.81457 -0.32480 -0.44897 0.54993 117 4XY 0.00521 0.00314 -0.00018 -0.00271 -0.02279 118 4XZ 0.00765 -0.01370 -0.02190 0.00084 -0.03397 119 4YZ 0.01910 -0.01092 -0.01270 0.04224 -0.03414 120 15 H 1S 0.06842 -0.06226 0.02048 0.02529 -0.01984 121 2S -0.20775 0.19567 -0.11094 -0.28562 0.22855 122 16 H 1S 0.06514 -0.05776 0.02673 0.04852 -0.08847 123 2S -0.21385 0.22644 -0.03128 -0.00523 0.13206 124 17 C 1S -0.18629 0.00952 0.16110 0.26397 -0.07627 125 2S 1.19602 -0.14334 -0.73634 -1.30591 0.68527 126 2PX -0.03380 -0.01752 0.01345 0.00288 0.00566 127 2PY -0.07297 0.04601 0.01041 0.02831 0.05593 128 2PZ -0.03636 -0.01623 0.05512 0.08790 -0.01882 129 3S 0.52596 0.09490 -0.39105 -1.35887 0.26868 130 3PX 0.05402 0.23451 0.10000 0.03292 0.48459 131 3PY 0.05592 -0.10185 0.17118 -0.10465 0.02200 132 3PZ 0.00811 0.24824 -0.09140 -0.30452 0.05896 133 4XX -0.76935 0.05061 0.56979 1.01094 -0.40263 134 4YY -0.67294 0.05290 0.51120 0.89381 -0.43338 135 4ZZ -0.74508 0.08279 0.59927 0.99559 -0.35938 136 4XY -0.02184 0.00470 0.02676 0.04811 -0.02535 137 4XZ -0.01698 0.03975 0.01218 0.06433 0.02352 138 4YZ 0.00315 0.02448 -0.00531 -0.00537 0.01831 139 18 H 1S 0.08681 0.03292 -0.08398 -0.06501 0.08253 140 2S -0.20041 0.12883 0.05804 0.20602 -0.08479 141 19 C 1S 0.05877 0.12902 -0.37507 0.21328 0.00035 142 2S -0.20932 -0.77583 2.06324 -1.32272 -0.00219 143 2PX 0.00011 -0.04789 0.09134 -0.03573 -0.00006 144 2PY 0.00090 0.00006 -0.00013 0.00004 0.01329 145 2PZ 0.00058 -0.06314 0.07424 -0.01729 0.00002 146 3S -0.53394 -0.27081 2.12064 -1.47783 -0.00260 147 3PX 0.10345 -0.11503 -0.14687 0.07380 0.00028 148 3PY 0.00351 0.00007 0.00001 -0.00023 0.16130 149 3PZ 0.07206 0.00281 -0.10984 -0.01800 -0.00010 150 4XX 0.18383 0.50274 -1.41959 0.88567 0.00149 151 4YY 0.19070 0.55767 -1.59541 0.95680 0.00153 152 4ZZ 0.19509 0.52185 -1.42993 0.83495 0.00137 153 4XY 0.00053 -0.00001 -0.00005 -0.00002 0.00470 154 4XZ -0.03939 0.02729 -0.01471 0.06240 0.00012 155 4YZ 0.00096 0.00003 -0.00015 0.00009 0.01031 156 20 H 1S -0.00810 -0.06396 0.06685 -0.01005 0.00003 157 2S 0.12216 0.05095 -0.41667 0.35694 0.00075 158 21 H 1S -0.00028 -0.04374 0.06499 -0.02097 -0.00006 159 2S 0.06438 0.15783 -0.41771 0.25080 0.00035 160 22 O 1S -0.00643 0.02904 0.09021 -0.12518 -0.08688 161 2S -0.03744 0.12676 0.02146 -0.11063 -0.10945 162 2PX -0.03641 0.00211 0.03243 0.03991 0.03096 163 2PY 0.00412 0.00231 0.04559 -0.07625 -0.04514 164 2PZ -0.02597 -0.00957 0.02174 0.01995 0.01542 165 3S 0.14404 -0.58958 -1.08565 1.73191 1.12386 166 3PX -0.01241 0.06086 0.08103 -0.11347 -0.06462 167 3PY 0.08058 -0.21582 -0.04404 0.17562 0.15003 168 3PZ -0.00268 0.02841 0.09743 0.00893 -0.06087 169 4XX 0.03220 0.07541 0.25203 -0.48737 -0.29982 170 4YY -0.02394 0.00064 0.47384 -0.47312 -0.29071 171 4ZZ 0.01196 0.10063 0.25523 -0.46583 -0.30791 172 4XY -0.05033 -0.02691 0.14960 -0.02446 0.00881 173 4XZ 0.07599 -0.04947 -0.01354 -0.12183 -0.00985 174 4YZ -0.03653 -0.03356 0.12843 -0.00694 0.01208 175 23 O 1S 0.00202 0.02907 0.08996 -0.12530 0.08645 176 2S -0.02424 0.12671 0.02107 -0.11061 0.10900 177 2PX -0.03817 0.00207 0.03246 0.03998 -0.03082 178 2PY -0.00760 -0.00231 -0.04556 0.07628 -0.04480 179 2PZ -0.02609 -0.00957 0.02167 0.02006 -0.01543 180 3S 0.03018 -0.58945 -1.08237 1.73291 -1.11768 181 3PX 0.00707 0.06092 0.08052 -0.11324 0.06438 182 3PY -0.06248 0.21571 0.04332 -0.17570 0.14904 183 3PZ 0.00660 0.02858 0.09721 0.00868 0.06134 184 4XX 0.05695 0.07554 0.25115 -0.48790 0.29807 185 4YY 0.00274 0.00060 0.47356 -0.47359 0.28915 186 4ZZ 0.04073 0.10083 0.25413 -0.46623 0.30630 187 4XY 0.04686 0.02694 -0.14935 0.02455 0.00886 188 4XZ 0.07096 -0.04940 -0.01367 -0.12185 0.00937 189 4YZ 0.03471 0.03345 -0.12801 0.00698 0.01203 186 187 188 189 V V V V Eigenvalues -- 4.46801 4.51208 4.67790 4.94103 1 1 C 1S 0.02542 0.24467 -0.02885 -0.09528 2 2S -0.11751 -1.14806 0.20888 0.22933 3 2PX 0.08928 0.09630 -0.01226 -0.03646 4 2PY -0.07215 0.10475 -0.01330 0.03245 5 2PZ 0.08051 0.07634 -0.01588 -0.05513 6 3S -0.55664 -2.57151 0.16274 4.59074 7 3PX -0.16732 -0.56685 -0.06748 1.58289 8 3PY 0.04228 -0.55590 -0.07365 0.90474 9 3PZ -0.13039 -0.46485 -0.05617 1.51546 10 4XX 0.15372 0.88006 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0.07187 -0.03465 0.04306 0.05817 60 4YZ 0.07982 -0.05923 -0.00122 0.10300 61 5 H 1S 0.01688 -0.08154 0.00036 0.05164 62 2S -0.00531 0.01355 -0.09846 0.42032 63 6 H 1S 0.01694 0.08159 -0.00032 -0.05161 64 2S -0.00533 -0.01354 0.09850 -0.42023 65 7 C 1S 0.02416 -0.13499 0.30041 -0.23002 66 2S 0.11173 0.72384 -1.06902 -0.01863 67 2PX 0.01041 0.02452 -0.01711 0.06020 68 2PY 0.00803 -0.06341 0.11918 -0.04028 69 2PZ -0.01396 -0.00672 0.13874 -0.05136 70 3S -0.50458 0.96154 -4.07323 6.14016 71 3PX 0.07829 -0.32701 -0.34575 0.42303 72 3PY 0.12356 -0.03447 -1.29746 1.48183 73 3PZ -0.12347 -0.20512 -1.13479 2.20187 74 4XX -0.02129 -0.52300 1.03447 -0.46092 75 4YY 0.02614 -0.64169 1.20056 -0.65570 76 4ZZ 0.03536 -0.52739 1.02444 -0.54473 77 4XY -0.01804 0.01247 0.01090 0.00294 78 4XZ 0.01683 -0.03460 -0.00667 0.01273 79 4YZ 0.01212 0.03547 -0.04736 0.02863 80 8 H 1S 0.02248 -0.04901 -0.09290 -0.00976 81 2S 0.07328 -0.26704 -0.15865 0.33364 82 9 H 1S 0.04909 -0.05150 0.02061 0.06450 83 2S -0.30579 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4YZ 0.00981 61 5 H 1S 0.53332 62 2S 0.35120 63 6 H 1S 0.53332 64 2S 0.35121 65 7 C 1S 1.99238 66 2S 0.70397 67 2PX 0.58747 68 2PY 0.75190 69 2PZ 0.65512 70 3S 0.50405 71 3PX 0.23758 72 3PY 0.17138 73 3PZ 0.27955 74 4XX -0.00694 75 4YY 0.00814 76 4ZZ -0.00342 77 4XY 0.01083 78 4XZ 0.01093 79 4YZ 0.01430 80 8 H 1S 0.53223 81 2S 0.29826 82 9 H 1S 0.53364 83 2S 0.33919 84 10 H 1S 0.53365 85 2S 0.33921 86 11 C 1S 1.99221 87 2S 0.68102 88 2PX 0.71911 89 2PY 0.68984 90 2PZ 0.69611 91 3S 0.58732 92 3PX 0.33866 93 3PY 0.26384 94 3PZ 0.28331 95 4XX 0.00486 96 4YY -0.00227 97 4ZZ -0.00063 98 4XY 0.00701 99 4XZ 0.00957 100 4YZ 0.00772 101 12 H 1S 0.52756 102 2S 0.32789 103 13 H 1S 0.52593 104 2S 0.33047 105 14 C 1S 1.99221 106 2S 0.68102 107 2PX 0.71909 108 2PY 0.68986 109 2PZ 0.69611 110 3S 0.58732 111 3PX 0.33865 112 3PY 0.26393 113 3PZ 0.28326 114 4XX 0.00485 115 4YY -0.00227 116 4ZZ -0.00063 117 4XY 0.00703 118 4XZ 0.00957 119 4YZ 0.00771 120 15 H 1S 0.52755 121 2S 0.32788 122 16 H 1S 0.52593 123 2S 0.33048 124 17 C 1S 1.99238 125 2S 0.70394 126 2PX 0.58742 127 2PY 0.75206 128 2PZ 0.65500 129 3S 0.50413 130 3PX 0.23747 131 3PY 0.17152 132 3PZ 0.27952 133 4XX -0.00692 134 4YY 0.00816 135 4ZZ -0.00343 136 4XY 0.01081 137 4XZ 0.01094 138 4YZ 0.01430 139 18 H 1S 0.53223 140 2S 0.29828 141 19 C 1S 1.99201 142 2S 0.71310 143 2PX 0.70870 144 2PY 0.51736 145 2PZ 0.73270 146 3S 0.47411 147 3PX 0.23615 148 3PY 0.10667 149 3PZ 0.25030 150 4XX 0.01193 151 4YY 0.00118 152 4ZZ 0.01379 153 4XY 0.01803 154 4XZ 0.00776 155 4YZ 0.01627 156 20 H 1S 0.53904 157 2S 0.31147 158 21 H 1S 0.53862 159 2S 0.30640 160 22 O 1S 1.99238 161 2S 0.89918 162 2PX 0.93244 163 2PY 0.94942 164 2PZ 1.01536 165 3S 1.02321 166 3PX 0.52033 167 3PY 0.56565 168 3PZ 0.58445 169 4XX 0.00086 170 4YY -0.00163 171 4ZZ -0.00653 172 4XY 0.00754 173 4XZ 0.00382 174 4YZ 0.00629 175 23 O 1S 1.99238 176 2S 0.89917 177 2PX 0.93243 178 2PY 0.94923 179 2PZ 1.01555 180 3S 1.02325 181 3PX 0.52036 182 3PY 0.56549 183 3PZ 0.58464 184 4XX 0.00086 185 4YY -0.00161 186 4ZZ -0.00654 187 4XY 0.00753 188 4XZ 0.00382 189 4YZ 0.00628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926457 0.511480 -0.044459 0.551171 0.368700 -0.050666 2 C 0.511480 5.029628 -0.023858 -0.044513 -0.053715 0.006255 3 C -0.044459 -0.023858 5.029800 0.511264 0.006255 -0.053715 4 C 0.551171 -0.044513 0.511264 4.926943 -0.050683 0.368710 5 H 0.368700 -0.053715 0.006255 -0.050683 0.622253 -0.007451 6 H -0.050666 0.006255 -0.053715 0.368710 -0.007451 0.622238 7 C -0.034375 0.159050 -0.011956 -0.033044 0.001183 -0.000002 8 H -0.006345 -0.031287 0.001795 0.002525 0.000552 0.000003 9 H 0.007152 0.000207 0.363139 -0.041424 -0.000136 -0.007466 10 H -0.041435 0.363146 0.000205 0.007152 -0.007466 -0.000137 11 C -0.030725 -0.035370 0.375266 -0.021543 -0.000188 0.005456 12 H 0.000942 0.001755 -0.034012 0.003920 0.000016 -0.000192 13 H 0.002115 0.002045 -0.038335 -0.006114 0.000006 -0.000043 14 C -0.021571 0.375327 -0.035361 -0.030721 0.005456 -0.000187 15 H 0.003916 -0.034002 0.001750 0.000944 -0.000192 0.000016 16 H -0.006109 -0.038355 0.002052 0.002112 -0.000043 0.000006 17 C -0.032968 -0.011944 0.159213 -0.034546 -0.000001 0.001181 18 H 0.002515 0.001796 -0.031362 -0.006346 0.000003 0.000554 19 C -0.000148 0.000316 0.000314 -0.000148 0.000000 0.000000 20 H -0.000069 0.000907 0.000910 -0.000070 0.000000 0.000000 21 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 22 O 0.001069 -0.021069 -0.000634 0.000995 -0.000032 0.000002 23 O 0.000992 -0.000629 -0.021090 0.001075 0.000002 -0.000032 7 8 9 10 11 12 1 C -0.034375 -0.006345 0.007152 -0.041435 -0.030725 0.000942 2 C 0.159050 -0.031287 0.000207 0.363146 -0.035370 0.001755 3 C -0.011956 0.001795 0.363139 0.000205 0.375266 -0.034012 4 C -0.033044 0.002525 -0.041424 0.007152 -0.021543 0.003920 5 H 0.001183 0.000552 -0.000136 -0.007466 -0.000188 0.000016 6 H -0.000002 0.000003 -0.007466 -0.000137 0.005456 -0.000192 7 C 4.956464 0.382441 0.001873 -0.014257 -0.018654 0.001400 8 H 0.382441 0.551206 -0.000049 -0.001365 0.000293 -0.000069 9 H 0.001873 -0.000049 0.610286 -0.000004 -0.049998 -0.000701 10 H -0.014257 -0.001365 -0.000004 0.610280 0.005445 -0.000175 11 C -0.018654 0.000293 -0.049998 0.005445 5.061558 0.352025 12 H 0.001400 -0.000069 -0.000701 -0.000175 0.352025 0.608708 13 H 0.000377 0.000006 -0.000813 -0.000125 0.372514 -0.040767 14 C -0.009625 0.001363 0.005444 -0.050006 0.339175 -0.030487 15 H -0.012463 0.000686 -0.000175 -0.000704 -0.030477 -0.014025 16 H 0.002672 -0.000098 -0.000125 -0.000809 -0.032927 0.004662 17 C 0.452974 -0.039911 -0.014295 0.001865 -0.009682 -0.012445 18 H -0.039911 -0.001043 -0.001376 -0.000048 0.001372 0.000686 19 C -0.052126 0.005573 -0.000094 -0.000093 -0.000418 -0.000780 20 H 0.005203 -0.000368 0.000011 0.000011 0.000553 -0.001633 21 H 0.003051 0.000111 0.000001 0.000001 0.000098 0.000316 22 O 0.209186 -0.037951 -0.000023 0.001399 0.001092 -0.000047 23 O -0.032235 0.002415 0.001401 -0.000023 -0.007168 0.016352 13 14 15 16 17 18 1 C 0.002115 -0.021571 0.003916 -0.006109 -0.032968 0.002515 2 C 0.002045 0.375327 -0.034002 -0.038355 -0.011944 0.001796 3 C -0.038335 -0.035361 0.001750 0.002052 0.159213 -0.031362 4 C -0.006114 -0.030721 0.000944 0.002112 -0.034546 -0.006346 5 H 0.000006 0.005456 -0.000192 -0.000043 -0.000001 0.000003 6 H -0.000043 -0.000187 0.000016 0.000006 0.001181 0.000554 7 C 0.000377 -0.009625 -0.012463 0.002672 0.452974 -0.039911 8 H 0.000006 0.001363 0.000686 -0.000098 -0.039911 -0.001043 9 H -0.000813 0.005444 -0.000175 -0.000125 -0.014295 -0.001376 10 H -0.000125 -0.050006 -0.000704 -0.000809 0.001865 -0.000048 11 C 0.372514 0.339175 -0.030477 -0.032927 -0.009682 0.001372 12 H -0.040767 -0.030487 -0.014025 0.004662 -0.012445 0.000686 13 H 0.604306 -0.032914 0.004663 -0.013179 0.002676 -0.000098 14 C -0.032914 5.061470 0.352016 0.372529 -0.018612 0.000291 15 H 0.004663 0.352016 0.608710 -0.040780 0.001400 -0.000069 16 H -0.013179 0.372529 -0.040780 0.604335 0.000376 0.000006 17 C 0.002676 -0.018612 0.001400 0.000376 4.956555 0.382446 18 H -0.000098 0.000291 -0.000069 0.000006 0.382446 0.551314 19 C -0.000022 -0.000422 -0.000780 -0.000022 -0.052126 0.005571 20 H 0.000047 0.000557 -0.001634 0.000046 0.005193 -0.000368 21 H -0.000002 0.000098 0.000316 -0.000002 0.003057 0.000111 22 O -0.000035 -0.007174 0.016365 0.000097 -0.032256 0.002415 23 O 0.000097 0.001084 -0.000046 -0.000035 0.209135 -0.037956 19 20 21 22 23 1 C -0.000148 -0.000069 0.000013 0.001069 0.000992 2 C 0.000316 0.000907 -0.000132 -0.021069 -0.000629 3 C 0.000314 0.000910 -0.000132 -0.000634 -0.021090 4 C -0.000148 -0.000070 0.000013 0.000995 0.001075 5 H 0.000000 0.000000 0.000000 -0.000032 0.000002 6 H 0.000000 0.000000 0.000000 0.000002 -0.000032 7 C -0.052126 0.005203 0.003051 0.209186 -0.032235 8 H 0.005573 -0.000368 0.000111 -0.037951 0.002415 9 H -0.000094 0.000011 0.000001 -0.000023 0.001401 10 H -0.000093 0.000011 0.000001 0.001399 -0.000023 11 C -0.000418 0.000553 0.000098 0.001092 -0.007168 12 H -0.000780 -0.001633 0.000316 -0.000047 0.016352 13 H -0.000022 0.000047 -0.000002 -0.000035 0.000097 14 C -0.000422 0.000557 0.000098 -0.007174 0.001084 15 H -0.000780 -0.001634 0.000316 0.016365 -0.000046 16 H -0.000022 0.000046 -0.000002 0.000097 -0.000035 17 C -0.052126 0.005193 0.003057 -0.032256 0.209135 18 H 0.005571 -0.000368 0.000111 0.002415 -0.037956 19 C 4.680553 0.357227 0.364829 0.246423 0.246449 20 H 0.357227 0.641506 -0.062046 -0.047735 -0.047740 21 H 0.364829 -0.062046 0.610368 -0.037520 -0.037526 22 O 0.246423 -0.047735 -0.037520 8.238445 -0.040234 23 O 0.246449 -0.047740 -0.037526 -0.040234 8.238552 Mulliken charges: 1 1 C -0.107651 2 C -0.157037 3 C -0.157051 4 C -0.107670 5 H 0.115481 6 H 0.115470 7 C 0.082773 8 H 0.169516 9 H 0.127165 10 H 0.127143 11 C -0.277696 12 H 0.144550 13 H 0.143593 14 C -0.277728 15 H 0.144564 16 H 0.143588 17 C 0.082713 18 H 0.169494 19 C 0.199925 20 H 0.149492 21 H 0.154981 22 O -0.492776 23 O -0.492841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007831 2 C -0.029894 3 C -0.029886 4 C 0.007800 7 C 0.252289 11 C 0.010448 14 C 0.010424 17 C 0.252207 19 C 0.504398 22 O -0.492776 23 O -0.492841 APT charges: 1 1 C -0.484218 2 C -0.592886 3 C -0.593032 4 C -0.484443 5 H 0.584575 6 H 0.584538 7 C -0.365243 8 H 0.517974 9 H 0.460234 10 H 0.460245 11 C -0.861174 12 H 0.334942 13 H 0.546142 14 C -0.861242 15 H 0.334910 16 H 0.546169 17 C -0.365217 18 H 0.518026 19 C -0.539851 20 H 0.319931 21 H 0.630598 22 O -0.345434 23 O -0.345545 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100358 2 C -0.132641 3 C -0.132798 4 C 0.100095 7 C 0.152731 11 C 0.019909 14 C 0.019838 17 C 0.152810 19 C 0.410678 22 O -0.345434 23 O -0.345545 Electronic spatial extent (au): = 1390.8184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3102 Y= -0.0003 Z= -0.2097 Tot= 0.3744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8588 YY= -66.1585 ZZ= -61.7275 XY= -0.0020 XZ= 2.6008 YZ= -0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2772 YY= -1.5769 ZZ= 2.8541 XY= -0.0020 XZ= 2.6008 YZ= -0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8772 YYY= 0.0118 ZZZ= -2.9509 XYY= -5.2693 XXY= -0.0163 XXZ= 1.4970 XZZ= 3.9423 YZZ= -0.0053 YYZ= -5.0901 XYZ= -0.0090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5477 YYYY= -454.7195 ZZZZ= -407.1671 XXXY= -0.0313 XXXZ= 19.5281 YYYX= 0.0049 YYYZ= -0.0054 ZZZX= -0.3733 ZZZY= 0.0211 XXYY= -253.5391 XXZZ= -216.4262 YYZZ= -137.9536 XXYZ= -0.0161 YYXZ= 3.5023 ZZXY= 0.0050 N-N= 6.604945808661D+02 E-N=-2.486043187628D+03 KE= 4.958094595206D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170441 29.026885 2 O -19.170417 29.026913 3 O -10.293252 15.889667 4 O -10.241239 15.882514 5 O -10.240711 15.893944 6 O -10.188206 15.890601 7 O -10.188171 15.885885 8 O -10.180509 15.882655 9 O -10.180312 15.889292 10 O -10.166790 15.876196 11 O -10.166277 15.886099 12 O -1.088068 2.283556 13 O -0.999380 2.767630 14 O -0.835082 1.394714 15 O -0.760556 1.677499 16 O -0.734137 1.497510 17 O -0.732312 1.513682 18 O -0.641311 1.900749 19 O -0.612376 1.610774 20 O -0.599428 1.542480 21 O -0.587122 1.401542 22 O -0.527541 1.247132 23 O -0.511451 1.103881 24 O -0.493560 1.049552 25 O -0.470948 1.359512 26 O -0.443152 1.027872 27 O -0.442928 1.608498 28 O -0.434988 1.690101 29 O -0.406476 1.392586 30 O -0.399564 1.219059 31 O -0.388385 1.811745 32 O -0.385878 1.223334 33 O -0.372180 1.422781 34 O -0.355790 1.385067 35 O -0.347155 2.473946 36 O -0.324461 1.482213 37 O -0.317520 1.405688 38 O -0.313652 1.774103 39 O -0.279436 1.502762 40 O -0.202596 1.352103 41 O -0.183872 1.752009 42 V 0.000722 1.510730 43 V 0.017758 1.637732 44 V 0.080536 0.954791 45 V 0.107049 1.041177 46 V 0.113917 1.991185 47 V 0.120987 0.961745 48 V 0.125970 1.514341 49 V 0.132782 1.334314 50 V 0.144510 1.273808 51 V 0.146388 1.254233 52 V 0.164475 1.925308 53 V 0.168395 1.646429 54 V 0.175841 1.299152 55 V 0.191583 1.262927 56 V 0.192285 1.997731 57 V 0.203073 1.233087 58 V 0.228777 1.228808 59 V 0.235373 1.167285 60 V 0.242941 1.427207 61 V 0.252968 1.464707 62 V 0.309578 1.689249 63 V 0.313854 1.508047 64 V 0.327893 1.919181 65 V 0.358489 2.545384 66 V 0.437478 1.981461 67 V 0.471551 1.808781 68 V 0.475921 1.813609 69 V 0.493249 1.677315 70 V 0.513324 2.067312 71 V 0.522673 1.954718 72 V 0.542357 2.475970 73 V 0.544418 1.920776 74 V 0.552827 1.951967 75 V 0.561826 2.276996 76 V 0.574673 2.142273 77 V 0.605494 2.269760 78 V 0.619000 1.980577 79 V 0.636769 1.989855 80 V 0.646217 2.490579 81 V 0.677820 2.473525 82 V 0.688268 2.500681 83 V 0.708614 2.479213 84 V 0.722638 2.480973 85 V 0.745056 2.569212 86 V 0.771357 2.526588 87 V 0.778571 2.228571 88 V 0.801056 2.668592 89 V 0.807656 2.458878 90 V 0.816154 2.575247 91 V 0.834046 2.514404 92 V 0.850855 2.703225 93 V 0.851691 2.261701 94 V 0.856991 2.778666 95 V 0.881764 2.806009 96 V 0.882711 2.627003 97 V 0.888647 2.727709 98 V 0.893908 2.460843 99 V 0.896012 2.577717 100 V 0.914010 2.683319 101 V 0.924717 2.583995 102 V 0.941922 2.582450 103 V 0.952611 2.695563 104 V 1.007919 2.239740 105 V 1.014823 2.432119 106 V 1.026738 2.835744 107 V 1.038025 2.336648 108 V 1.097715 3.175978 109 V 1.098682 2.941623 110 V 1.129616 2.461280 111 V 1.187419 2.702286 112 V 1.188685 3.036445 113 V 1.223280 2.411657 114 V 1.236813 2.496501 115 V 1.281790 2.619739 116 V 1.292353 2.575557 117 V 1.378406 2.658577 118 V 1.379624 2.833324 119 V 1.428293 2.612268 120 V 1.444476 2.590168 121 V 1.451005 2.632991 122 V 1.482611 2.611959 123 V 1.502809 2.854202 124 V 1.518737 2.815197 125 V 1.531069 2.760510 126 V 1.622118 2.793467 127 V 1.647062 2.764979 128 V 1.665575 2.877699 129 V 1.713888 2.911203 130 V 1.736636 2.905660 131 V 1.771957 2.929458 132 V 1.775578 3.074895 133 V 1.795635 3.099247 134 V 1.855935 3.224024 135 V 1.862790 3.107680 136 V 1.899389 3.317344 137 V 1.915598 3.229671 138 V 1.931433 3.860276 139 V 1.969220 3.391429 140 V 1.987785 3.402577 141 V 1.993944 3.617261 142 V 2.005372 3.415539 143 V 2.027544 3.666030 144 V 2.032416 3.533216 145 V 2.057484 3.452282 146 V 2.104215 3.470994 147 V 2.128640 3.540935 148 V 2.158736 3.709461 149 V 2.163801 3.695936 150 V 2.218042 3.479230 151 V 2.240144 3.497996 152 V 2.258260 3.596291 153 V 2.270195 3.522984 154 V 2.304356 3.965360 155 V 2.314274 3.629634 156 V 2.320759 3.612409 157 V 2.385428 3.744585 158 V 2.409846 3.826017 159 V 2.411504 3.714478 160 V 2.445111 3.898472 161 V 2.457684 3.856351 162 V 2.484119 3.901044 163 V 2.525436 3.951465 164 V 2.547619 4.030050 165 V 2.595626 4.300131 166 V 2.629213 4.423040 167 V 2.673328 4.227659 168 V 2.691277 4.250941 169 V 2.698564 4.367709 170 V 2.704129 4.335390 171 V 2.737014 4.261355 172 V 2.756536 4.301577 173 V 2.834003 4.415707 174 V 2.849201 4.641411 175 V 2.859951 4.635453 176 V 2.945404 4.770606 177 V 3.118528 4.888342 178 V 3.142401 4.867282 179 V 4.014552 10.856315 180 V 4.145397 10.684676 181 V 4.149626 10.153443 182 V 4.251757 10.325542 183 V 4.276320 10.302917 184 V 4.373827 10.564904 185 V 4.412387 10.414762 186 V 4.468010 10.422285 187 V 4.512077 10.458710 188 V 4.677898 10.784194 189 V 4.941031 11.865181 Total kinetic energy from orbitals= 4.958094595206D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.517 -0.012 175.146 1.189 0.011 128.430 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 -0.018760801 0.018695161 0.000428090 2 6 0.019816526 0.001097832 -0.007023195 3 6 0.019792313 -0.001090917 -0.007041270 4 6 -0.018783465 -0.018651000 0.000432503 5 1 0.000354895 -0.000820628 -0.002240723 6 1 0.000351565 0.000823659 -0.002245652 7 6 0.001357668 -0.021247188 0.022373644 8 1 0.003586201 0.005367162 -0.009569225 9 1 -0.004467748 0.000247808 0.000204178 10 1 -0.004465408 -0.000265426 0.000200452 11 6 0.000894992 0.008975396 0.012541797 12 1 -0.008484293 -0.000234718 -0.003087136 13 1 0.004646339 -0.001709311 -0.004550948 14 6 0.000894932 -0.008988842 0.012527543 15 1 -0.008484742 0.000244334 -0.003086617 16 1 0.004647153 0.001712115 -0.004543331 17 6 0.001331433 0.021200273 0.022373029 18 1 0.003598732 -0.005361836 -0.009547213 19 6 -0.021046696 0.000019338 -0.021556343 20 1 0.007453667 -0.000002725 -0.001846461 21 1 0.000673938 -0.000006646 0.008315547 22 8 0.007567373 0.017448708 -0.001512545 23 8 0.007525426 -0.017452549 -0.001546124 ------------------------------------------------------------------- Cartesian Forces: Max 0.022373644 RMS 0.010076756 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015334984 RMS 0.003645374 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 0.03726 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 0.08439 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16924 0.18887 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28274 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33256 0.33973 0.35162 Eigenvalues --- 0.35183 0.36042 0.36146 0.38801 0.38926 Eigenvalues --- 0.40718 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R10 R4 D60 D58 D86 1 0.55226 0.55187 0.18644 -0.18642 -0.13886 D63 R13 D54 D56 D32 1 0.13875 -0.13841 0.11766 -0.11761 0.11477 RFO step: Lambda0=4.431544741D-03 Lambda=-1.42282094D-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)= 0.03191630 RMS(Int)= 0.00050431 Iteration 2 RMS(Cart)= 0.00052625 RMS(Int)= 0.00021444 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62789 0.01533 0.00000 -0.00355 -0.00379 2.62410 R2 2.65755 -0.01365 0.00000 -0.00165 -0.00217 2.65538 R3 2.05102 0.00172 0.00000 0.00358 0.00358 2.05461 R4 4.05371 0.00079 0.00000 0.17490 0.17507 4.22878 R5 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R6 2.84860 0.00304 0.00000 0.00835 0.00847 2.85707 R7 2.62805 0.01531 0.00000 -0.00362 -0.00386 2.62419 R8 2.05904 -0.00043 0.00000 -0.00088 -0.00088 2.05816 R9 2.84869 0.00304 0.00000 0.00832 0.00845 2.85714 R10 4.05133 0.00080 0.00000 0.17528 0.17545 4.22678 R11 2.05100 0.00172 0.00000 0.00360 0.00360 2.05459 R12 2.02844 0.00229 0.00000 0.00380 0.00380 2.03224 R13 2.64726 0.00405 0.00000 -0.01759 -0.01704 2.63023 R14 2.66891 -0.00856 0.00000 -0.02607 -0.02626 2.64264 R15 2.09493 -0.00748 0.00000 -0.01618 -0.01602 2.07891 R16 2.09783 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R17 2.91200 0.00338 0.00000 0.02076 0.02069 2.93269 R18 4.29118 0.00203 0.00000 0.05770 0.05776 4.34894 R19 2.09495 -0.00748 0.00000 -0.01618 -0.01603 2.07892 R20 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R21 4.29210 0.00202 0.00000 0.05761 0.05767 4.34977 R22 2.02854 0.00227 0.00000 0.00375 0.00375 2.03229 R23 2.66911 -0.00857 0.00000 -0.02614 -0.02634 2.64277 R24 2.07410 -0.00234 0.00000 -0.00114 -0.00142 2.07268 R25 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R26 2.74462 -0.01322 0.00000 -0.03749 -0.03754 2.70708 R27 2.74455 -0.01321 0.00000 -0.03747 -0.03752 2.70703 A1 2.05854 -0.00022 0.00000 0.00588 0.00565 2.06419 A2 2.11453 -0.00009 0.00000 -0.00849 -0.00857 2.10596 A3 2.09696 -0.00005 0.00000 -0.00220 -0.00235 2.09461 A4 1.66868 0.00669 0.00000 0.03137 0.03114 1.69982 A5 2.10640 -0.00134 0.00000 -0.01238 -0.01280 2.09360 A6 2.09777 -0.00052 0.00000 0.00060 0.00110 2.09887 A7 1.71101 0.00003 0.00000 0.00501 0.00552 1.71653 A8 1.69687 -0.00309 0.00000 -0.03394 -0.03401 1.66287 A9 2.00372 0.00024 0.00000 0.01005 0.01000 2.01372 A10 2.10630 -0.00135 0.00000 -0.01236 -0.01278 2.09353 A11 2.09757 -0.00051 0.00000 0.00064 0.00114 2.09871 A12 1.66920 0.00669 0.00000 0.03128 0.03105 1.70025 A13 2.00363 0.00024 0.00000 0.01006 0.01001 2.01364 A14 1.71088 0.00004 0.00000 0.00500 0.00550 1.71638 A15 1.69742 -0.00310 0.00000 -0.03403 -0.03410 1.66332 A16 2.05846 -0.00023 0.00000 0.00588 0.00564 2.06410 A17 2.09702 -0.00005 0.00000 -0.00222 -0.00238 2.09464 A18 2.11454 -0.00008 0.00000 -0.00847 -0.00855 2.10599 A19 1.53261 0.00303 0.00000 0.00503 0.00436 1.53698 A20 1.88083 -0.00064 0.00000 -0.00870 -0.00865 1.87218 A21 1.79104 0.00539 0.00000 0.02001 0.01985 1.81089 A22 2.30140 -0.00511 0.00000 -0.03768 -0.03747 2.26394 A23 1.94098 0.00391 0.00000 0.03391 0.03381 1.97480 A24 1.90603 -0.00242 0.00000 -0.00154 -0.00170 1.90433 A25 1.91819 -0.00015 0.00000 0.00341 0.00380 1.92198 A26 1.88375 0.00037 0.00000 -0.00511 -0.00515 1.87860 A27 1.96887 -0.00115 0.00000 -0.00094 -0.00130 1.96757 A28 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84413 A29 1.93016 0.00092 0.00000 0.00722 0.00704 1.93719 A30 1.91229 0.00040 0.00000 -0.00330 -0.00302 1.90927 A31 2.14668 -0.00066 0.00000 0.00472 0.00486 2.15154 A32 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A33 1.91818 -0.00015 0.00000 0.00338 0.00377 1.92195 A34 1.88377 0.00038 0.00000 -0.00508 -0.00512 1.87865 A35 1.93015 0.00093 0.00000 0.00725 0.00707 1.93722 A36 1.91229 0.00039 0.00000 -0.00331 -0.00303 1.90926 A37 1.84594 -0.00035 0.00000 -0.00171 -0.00183 1.84411 A38 2.14647 -0.00067 0.00000 0.00472 0.00486 2.15133 A39 1.88094 -0.00062 0.00000 -0.00865 -0.00860 1.87234 A40 1.53335 0.00302 0.00000 0.00488 0.00422 1.53757 A41 1.79129 0.00538 0.00000 0.01991 0.01975 1.81104 A42 2.30093 -0.00510 0.00000 -0.03752 -0.03731 2.26361 A43 1.90593 -0.00243 0.00000 -0.00154 -0.00170 1.90423 A44 1.94095 0.00390 0.00000 0.03385 0.03375 1.97470 A45 2.02283 -0.00536 0.00000 -0.05674 -0.05654 1.96629 A46 1.89785 -0.00030 0.00000 0.00783 0.00759 1.90544 A47 1.89789 -0.00031 0.00000 0.00780 0.00757 1.90546 A48 1.88854 0.00114 0.00000 0.01768 0.01732 1.90586 A49 1.88856 0.00115 0.00000 0.01768 0.01732 1.90588 A50 1.86179 0.00452 0.00000 0.01073 0.01080 1.87259 A51 1.07253 -0.00008 0.00000 -0.00573 -0.00592 1.06662 A52 1.81222 -0.00010 0.00000 -0.00100 -0.00102 1.81120 A53 1.81210 -0.00011 0.00000 -0.00102 -0.00104 1.81106 A54 1.87453 0.00011 0.00000 -0.00454 -0.00454 1.86999 A55 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87000 D1 -1.15981 0.00333 0.00000 0.01114 0.01145 -1.14836 D2 -2.95403 -0.00061 0.00000 -0.01168 -0.01139 -2.96541 D3 0.61574 0.00369 0.00000 -0.00942 -0.00924 0.60650 D4 1.80844 0.00098 0.00000 -0.02041 -0.02027 1.78818 D5 0.01422 -0.00297 0.00000 -0.04323 -0.04310 -0.02888 D6 -2.69920 0.00134 0.00000 -0.04097 -0.04096 -2.74016 D7 0.00021 0.00000 0.00000 -0.00002 -0.00002 0.00019 D8 2.97016 -0.00234 0.00000 -0.03194 -0.03221 2.93795 D9 -2.96985 0.00234 0.00000 0.03186 0.03213 -2.93772 D10 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D11 -1.31402 0.00195 0.00000 0.02337 0.02344 -1.29058 D12 1.01689 -0.00249 0.00000 -0.01746 -0.01721 0.99968 D13 3.02746 -0.00299 0.00000 -0.01347 -0.01353 3.01394 D14 0.81745 0.00211 0.00000 0.01880 0.01893 0.83638 D15 -3.13482 -0.00234 0.00000 -0.02203 -0.02172 3.12664 D16 -1.12426 -0.00284 0.00000 -0.01804 -0.01803 -1.14229 D17 2.84938 0.00168 0.00000 0.02275 0.02296 2.87234 D18 -1.10290 -0.00277 0.00000 -0.01808 -0.01769 -1.12059 D19 0.90767 -0.00326 0.00000 -0.01409 -0.01400 0.89367 D20 -0.58645 -0.00322 0.00000 0.01118 0.01099 -0.57546 D21 -2.74921 -0.00349 0.00000 -0.00012 -0.00013 -2.74934 D22 1.52878 -0.00320 0.00000 0.00292 0.00288 1.53166 D23 1.17319 0.00265 0.00000 0.02746 0.02703 1.20022 D24 -0.98956 0.00239 0.00000 0.01616 0.01591 -0.97366 D25 -2.99476 0.00268 0.00000 0.01920 0.01892 -2.97584 D26 2.95941 0.00120 0.00000 0.01842 0.01828 2.97769 D27 0.79666 0.00093 0.00000 0.00713 0.00715 0.80381 D28 -1.20854 0.00122 0.00000 0.01017 0.01017 -1.19837 D29 2.95462 0.00061 0.00000 0.01148 0.01119 2.96581 D30 -0.01353 0.00297 0.00000 0.04308 0.04295 0.02943 D31 -0.61621 -0.00370 0.00000 0.00945 0.00927 -0.60693 D32 2.69884 -0.00133 0.00000 0.04105 0.04104 2.73987 D33 1.16025 -0.00335 0.00000 -0.01126 -0.01157 1.14868 D34 -1.80790 -0.00098 0.00000 0.02034 0.02019 -1.78770 D35 2.74988 0.00349 0.00000 0.00006 0.00007 2.74995 D36 -1.52811 0.00320 0.00000 -0.00297 -0.00294 -1.53105 D37 0.58711 0.00323 0.00000 -0.01123 -0.01104 0.57607 D38 -0.79699 -0.00093 0.00000 -0.00699 -0.00701 -0.80400 D39 1.20821 -0.00122 0.00000 -0.01002 -0.01001 1.19820 D40 -2.95976 -0.00120 0.00000 -0.01827 -0.01812 -2.97788 D41 0.98935 -0.00238 0.00000 -0.01608 -0.01583 0.97352 D42 2.99454 -0.00267 0.00000 -0.01911 -0.01883 2.97571 D43 -1.17342 -0.00265 0.00000 -0.02736 -0.02694 -1.20036 D44 -1.01693 0.00248 0.00000 0.01739 0.01714 -0.99978 D45 1.31379 -0.00196 0.00000 -0.02334 -0.02340 1.29039 D46 -3.02754 0.00298 0.00000 0.01342 0.01348 -3.01407 D47 3.13480 0.00233 0.00000 0.02196 0.02165 -3.12674 D48 -0.81767 -0.00210 0.00000 -0.01878 -0.01890 -0.83657 D49 1.12418 0.00283 0.00000 0.01799 0.01798 1.14216 D50 1.10287 0.00276 0.00000 0.01802 0.01763 1.12049 D51 -2.84960 -0.00168 0.00000 -0.02271 -0.02292 -2.87252 D52 -0.90775 0.00326 0.00000 0.01405 0.01396 -0.89379 D53 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D54 -1.80710 -0.00098 0.00000 0.02204 0.02173 -1.78537 D55 1.93352 0.00479 0.00000 0.01812 0.01787 1.95139 D56 1.80620 0.00098 0.00000 -0.02189 -0.02158 1.78463 D57 -0.00091 0.00000 0.00000 0.00013 0.00013 -0.00078 D58 -2.54347 0.00576 0.00000 -0.00379 -0.00373 -2.54720 D59 -1.93321 -0.00479 0.00000 -0.01816 -0.01791 -1.95112 D60 2.54287 -0.00576 0.00000 0.00386 0.00379 2.54666 D61 0.00031 0.00000 0.00000 -0.00007 -0.00007 0.00024 D62 -1.95632 -0.00008 0.00000 0.01353 0.01350 -1.94281 D63 2.71114 -0.00651 0.00000 -0.00816 -0.00842 2.70272 D64 0.03591 0.00082 0.00000 0.01270 0.01262 0.04853 D65 -1.72142 0.00040 0.00000 -0.02542 -0.02544 -1.74686 D66 2.53265 0.00023 0.00000 -0.02019 -0.02028 2.51237 D67 0.46372 -0.00052 0.00000 -0.01907 -0.01932 0.44439 D68 -0.00037 0.00000 0.00000 0.00004 0.00004 -0.00033 D69 2.15577 -0.00034 0.00000 0.00924 0.00939 2.16516 D70 -2.09932 0.00001 0.00000 0.00941 0.00946 -2.08986 D71 -2.15653 0.00034 0.00000 -0.00918 -0.00933 -2.16585 D72 -0.00039 0.00000 0.00000 0.00002 0.00002 -0.00037 D73 2.02771 0.00034 0.00000 0.00019 0.00009 2.02780 D74 2.09855 -0.00001 0.00000 -0.00935 -0.00940 2.08915 D75 -2.02850 -0.00035 0.00000 -0.00015 -0.00005 -2.02855 D76 -0.00040 0.00000 0.00000 0.00002 0.00002 -0.00038 D77 -0.50848 0.00079 0.00000 0.02370 0.02384 -0.48464 D78 1.20905 0.00071 0.00000 0.02208 0.02218 1.23123 D79 1.72221 -0.00041 0.00000 0.02535 0.02537 1.74759 D80 -0.46291 0.00052 0.00000 0.01901 0.01926 -0.44364 D81 -2.53183 -0.00023 0.00000 0.02013 0.02023 -2.51160 D82 0.50811 -0.00079 0.00000 -0.02369 -0.02382 0.48429 D83 -1.20963 -0.00071 0.00000 -0.02210 -0.02219 -1.23182 D84 1.95603 0.00010 0.00000 -0.01342 -0.01339 1.94265 D85 -0.03640 -0.00082 0.00000 -0.01259 -0.01251 -0.04891 D86 -2.71052 0.00651 0.00000 0.00809 0.00834 -2.70219 D87 2.58768 0.00006 0.00000 0.00309 0.00319 2.59086 D88 -2.58730 -0.00006 0.00000 -0.00318 -0.00328 -2.59058 D89 -1.56438 -0.00246 0.00000 -0.00750 -0.00745 -1.57183 D90 -0.45617 -0.00258 0.00000 -0.01377 -0.01392 -0.47008 D91 0.45649 0.00257 0.00000 0.01369 0.01384 0.47032 D92 1.56470 0.00245 0.00000 0.00742 0.00737 1.57207 D93 1.98692 0.00037 0.00000 -0.00160 -0.00170 1.98523 D94 -2.08556 -0.00575 0.00000 -0.05535 -0.05567 -2.14123 D95 -0.05711 -0.00152 0.00000 -0.02049 -0.02053 -0.07764 D96 -1.98671 -0.00038 0.00000 0.00155 0.00164 -1.98507 D97 2.08573 0.00575 0.00000 0.05531 0.05562 2.14135 D98 0.05730 0.00152 0.00000 0.02045 0.02049 0.07778 Item Value Threshold Converged? Maximum Force 0.015335 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121711 0.001800 NO RMS Displacement 0.031919 0.001200 NO Predicted change in Energy=-4.923346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072771 -0.701593 -0.678346 2 6 0 -1.135834 -1.360167 0.106940 3 6 0 -1.134467 1.360259 0.108595 4 6 0 -2.072181 0.703574 -0.677431 5 1 0 -2.657212 -1.244693 -1.416985 6 1 0 -2.656182 1.248149 -1.415321 7 6 0 0.689374 -0.695262 -1.003979 8 1 0 0.418714 -1.381740 -1.786287 9 1 0 -0.998178 2.436120 0.007808 10 1 0 -1.000185 -2.435942 0.004516 11 6 0 -0.709669 0.774954 1.436337 12 1 0 0.276117 1.168541 1.725402 13 1 0 -1.412565 1.140740 2.202800 14 6 0 -0.710204 -0.776960 1.435300 15 1 0 0.275412 -1.171639 1.723475 16 1 0 -1.413067 -1.143277 2.201546 17 6 0 0.689568 0.696593 -1.002864 18 1 0 0.419626 1.384149 -1.784512 19 6 0 2.384066 -0.000724 0.350392 20 1 0 2.236809 -0.001475 1.437279 21 1 0 3.445308 -0.000807 0.067139 22 8 0 1.746439 -1.153871 -0.211585 23 8 0 1.747038 1.153530 -0.209923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388613 0.000000 3 C 2.398108 2.720426 0.000000 4 C 1.405168 2.398126 1.388661 0.000000 5 H 1.087252 2.156449 3.381113 2.164474 0.000000 6 H 2.164485 3.381131 2.156503 1.087244 2.492843 7 C 2.781280 2.237771 2.964689 3.112806 3.416444 8 H 2.810272 2.449774 3.677160 3.432587 3.101046 9 H 3.386857 3.800075 1.089133 2.150523 4.281450 10 H 2.150513 1.089120 3.800000 3.386855 2.487062 11 C 2.917211 2.551010 1.511931 2.515860 4.001668 12 H 3.846126 3.317738 2.154198 3.391800 4.929779 13 H 3.482968 3.274713 2.123964 2.986962 4.510242 14 C 2.515903 1.511896 2.551049 2.917292 3.484988 15 H 3.391704 2.154146 3.317545 3.846033 4.297455 16 H 2.987319 2.123976 3.275019 3.483360 3.827787 17 C 3.112997 2.965471 2.236715 2.780865 3.891147 18 H 3.433070 3.678086 2.449414 2.810323 4.063598 19 C 4.627409 3.781143 3.780319 4.627158 5.485031 20 H 4.851651 3.871765 3.871075 4.851442 5.800333 21 H 5.612133 4.778734 4.777924 5.611882 6.402392 22 O 3.874117 2.907149 3.837054 4.271882 4.566550 23 O 4.272218 3.837971 2.906418 3.873946 5.158090 6 7 8 9 10 6 H 0.000000 7 C 3.890860 0.000000 8 H 4.063117 1.075414 0.000000 9 H 2.487076 3.698256 4.449991 0.000000 10 H 4.281447 2.627096 2.516265 4.872064 0.000000 11 C 3.484936 3.173956 4.038550 2.209843 3.527657 12 H 4.297541 3.330775 4.342376 2.486105 4.193172 13 H 3.827391 4.251174 5.062539 2.582192 4.218432 14 C 4.001742 2.813462 3.466819 3.527683 2.209853 15 H 4.929672 2.799519 3.518965 4.193027 2.486047 16 H 4.510652 3.859580 4.394895 4.218613 2.582324 17 C 3.415901 1.391855 2.237539 2.626005 3.699034 18 H 3.100870 2.237397 2.765890 2.515795 4.450795 19 C 5.484662 2.277868 3.214842 4.182720 4.183667 20 H 5.800021 2.972480 3.949934 4.295393 4.296227 21 H 6.402012 3.037224 3.808206 5.068205 5.069142 22 O 5.157689 1.398427 2.072309 4.524278 3.038807 23 O 4.566212 2.273150 3.267562 3.037871 4.525210 11 12 13 14 15 11 C 0.000000 12 H 1.100111 0.000000 13 H 1.102419 1.755087 0.000000 14 C 1.551914 2.200446 2.181729 0.000000 15 H 2.200467 2.340180 2.902777 1.100116 0.000000 16 H 2.181724 2.902508 2.284017 1.102423 1.755083 17 C 2.813131 2.799484 3.859081 3.174171 3.330877 18 H 3.467030 3.519458 4.394864 4.039072 4.342675 19 C 3.369295 2.775118 4.375930 3.369580 2.775395 20 H 3.047060 2.301361 3.899821 3.047338 2.301797 21 H 4.443010 3.763108 5.427993 4.443259 3.763314 22 O 3.531074 3.362642 4.590621 2.981507 2.430781 23 O 2.981427 2.430909 3.975486 3.531514 3.363052 16 17 18 19 20 16 H 0.000000 17 C 4.251404 0.000000 18 H 5.063132 1.075443 0.000000 19 C 4.376118 2.277910 3.214765 0.000000 20 H 3.899924 2.972465 3.949942 1.096817 0.000000 21 H 5.428142 3.037330 3.808079 1.098393 1.826952 22 O 3.975650 2.273173 3.267427 1.432527 2.070564 23 O 4.590944 1.398495 2.072327 1.432500 2.070552 21 22 23 21 H 0.000000 22 O 2.072051 0.000000 23 O 2.072046 2.307401 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 -2.068223 -0.701797 -0.708655 2 6 0 -1.142650 -1.360217 0.090120 3 6 0 -1.141470 1.360208 0.091461 4 6 0 -2.067730 0.703370 -0.707904 5 1 0 -2.641936 -1.245023 -1.455566 6 1 0 -2.641079 1.247820 -1.454193 7 6 0 0.698324 -0.695335 -0.994485 8 1 0 0.438997 -1.381925 -1.780525 9 1 0 -1.003809 2.436066 -0.007484 10 1 0 -1.005476 -2.435997 -0.010209 11 6 0 -0.735799 0.775091 1.425254 12 1 0 0.245700 1.168774 1.728435 13 1 0 -1.449679 1.140927 2.181472 14 6 0 -0.736226 -0.776823 1.424399 15 1 0 0.245163 -1.171406 1.726785 16 1 0 -1.450026 -1.143090 2.180491 17 6 0 0.698419 0.696520 -0.993537 18 1 0 0.439718 1.383965 -1.779076 19 6 0 2.373298 -0.000528 0.384061 20 1 0 2.210407 -0.001155 1.468715 21 1 0 3.438508 -0.000580 0.116118 22 8 0 1.743898 -1.153782 -0.186897 23 8 0 1.744335 1.153618 -0.185509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062985 1.0592475 0.9900012 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 656.3031411119 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:\3rd Year\Computational_Transition_States\Exercise 2\exo_full_molecule_B3LYP_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000062 0.006235 -0.000029 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486811516 A.U. after 13 cycles NFock= 13 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 -0.008260116 0.006052985 0.001197026 2 6 0.008651998 0.000591721 -0.003673496 3 6 0.008636156 -0.000581847 -0.003673014 4 6 -0.008268806 -0.006039174 0.001197944 5 1 0.000582591 -0.000239770 -0.001145438 6 1 0.000581659 0.000240889 -0.001147372 7 6 -0.000814853 -0.009568951 0.009126598 8 1 0.001634127 0.002793193 -0.004255992 9 1 -0.002387143 0.000223074 0.000482574 10 1 -0.002389313 -0.000229042 0.000481859 11 6 -0.000204066 0.002873456 0.004857694 12 1 -0.003326151 0.000544553 -0.001798364 13 1 0.001506121 -0.000582352 -0.001409964 14 6 -0.000205156 -0.002880223 0.004852631 15 1 -0.003325914 -0.000536909 -0.001798060 16 1 0.001506651 0.000582157 -0.001407574 17 6 -0.000816689 0.009542564 0.009120109 18 1 0.001634247 -0.002788384 -0.004248063 19 6 -0.007251311 0.000007181 -0.007836763 20 1 0.003958369 -0.000003883 0.000137659 21 1 0.000424691 -0.000002476 0.003741639 22 8 0.004074050 0.005748063 -0.001396362 23 8 0.004058857 -0.005746827 -0.001405270 ------------------------------------------------------------------- Cartesian Forces: Max 0.009568951 RMS 0.004103142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005759282 RMS 0.001409413 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 0.01582 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 --- 0.11790 0.12182 0.12728 0.15490 0.16236 Eigenvalues --- 0.16921 0.18899 0.23090 0.23912 0.25534 Eigenvalues --- 0.26075 0.27577 0.28270 0.29836 0.30386 Eigenvalues --- 0.31001 0.32081 0.33289 0.33984 0.35162 Eigenvalues --- 0.35184 0.36042 0.36146 0.38801 0.38925 Eigenvalues --- 0.40714 0.40995 0.43289 Eigenvectors required to have negative eigenvalues: R10 R4 D60 D58 D86 1 -0.55596 -0.55561 -0.18266 0.18264 0.14314 D63 R13 D54 D56 D32 1 -0.14306 0.13457 -0.11438 0.11435 -0.11013 RFO step: Lambda0=7.666448148D-04 Lambda=-3.69223873D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753125 RMS(Int)= 0.00035369 Iteration 2 RMS(Cart)= 0.00034751 RMS(Int)= 0.00016673 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62410 0.00576 0.00000 -0.00470 -0.00483 2.61926 R2 2.65538 -0.00454 0.00000 0.00384 0.00356 2.65895 R3 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R4 4.22878 0.00083 0.00000 0.12780 0.12793 4.35671 R5 2.05814 -0.00012 0.00000 -0.00019 -0.00019 2.05795 R6 2.85707 0.00125 0.00000 0.00511 0.00515 2.86222 R7 2.62419 0.00575 0.00000 -0.00478 -0.00491 2.61928 R8 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R9 2.85714 0.00125 0.00000 0.00506 0.00511 2.86224 R10 4.22678 0.00084 0.00000 0.12889 0.12903 4.35581 R11 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R12 2.03224 0.00090 0.00000 0.00293 0.00293 2.03517 R13 2.63023 0.00241 0.00000 -0.00819 -0.00776 2.62246 R14 2.64264 -0.00220 0.00000 -0.01141 -0.01141 2.63124 R15 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R16 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R17 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R18 4.34894 0.00153 0.00000 0.07412 0.07412 4.42307 R19 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R20 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R21 4.34977 0.00153 0.00000 0.07372 0.07372 4.42349 R22 2.03229 0.00089 0.00000 0.00288 0.00288 2.03517 R23 2.64277 -0.00220 0.00000 -0.01150 -0.01150 2.63127 R24 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 R25 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R26 2.70708 -0.00402 0.00000 -0.01497 -0.01508 2.69200 R27 2.70703 -0.00402 0.00000 -0.01494 -0.01506 2.69198 A1 2.06419 -0.00015 0.00000 0.00343 0.00331 2.06750 A2 2.10596 -0.00008 0.00000 -0.00658 -0.00680 2.09916 A3 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A4 1.69982 0.00292 0.00000 0.02276 0.02264 1.72246 A5 2.09360 -0.00069 0.00000 -0.01171 -0.01214 2.08146 A6 2.09887 -0.00030 0.00000 0.00089 0.00112 2.10000 A7 1.71653 0.00018 0.00000 0.01635 0.01658 1.73310 A8 1.66287 -0.00130 0.00000 -0.02525 -0.02522 1.63765 A9 2.01372 0.00020 0.00000 0.00480 0.00490 2.01862 A10 2.09353 -0.00069 0.00000 -0.01165 -0.01207 2.08146 A11 2.09871 -0.00030 0.00000 0.00097 0.00121 2.09992 A12 1.70025 0.00292 0.00000 0.02251 0.02238 1.72263 A13 2.01364 0.00020 0.00000 0.00485 0.00495 2.01859 A14 1.71638 0.00018 0.00000 0.01631 0.01654 1.73291 A15 1.66332 -0.00130 0.00000 -0.02546 -0.02542 1.63790 A16 2.06410 -0.00015 0.00000 0.00348 0.00336 2.06746 A17 2.09464 0.00001 0.00000 -0.00356 -0.00383 2.09080 A18 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A19 1.53698 0.00144 0.00000 0.00849 0.00799 1.54497 A20 1.87218 -0.00034 0.00000 -0.00648 -0.00646 1.86572 A21 1.81089 0.00234 0.00000 0.03148 0.03141 1.84230 A22 2.26394 -0.00235 0.00000 -0.03665 -0.03646 2.22747 A23 1.97480 0.00161 0.00000 0.02146 0.02097 1.99576 A24 1.90433 -0.00095 0.00000 -0.00066 -0.00091 1.90343 A25 1.92198 -0.00001 0.00000 -0.00740 -0.00715 1.91483 A26 1.87860 0.00009 0.00000 -0.00033 -0.00037 1.87823 A27 1.96757 -0.00039 0.00000 -0.00012 -0.00031 1.96726 A28 1.84413 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A29 1.93719 0.00030 0.00000 0.01026 0.01012 1.94731 A30 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90710 A31 2.15154 0.00000 0.00000 0.00506 0.00488 2.15642 A32 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A33 1.92195 -0.00001 0.00000 -0.00741 -0.00716 1.91479 A34 1.87865 0.00009 0.00000 -0.00033 -0.00037 1.87829 A35 1.93722 0.00030 0.00000 0.01026 0.01012 1.94734 A36 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A37 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A38 2.15133 0.00000 0.00000 0.00516 0.00499 2.15632 A39 1.87234 -0.00033 0.00000 -0.00657 -0.00656 1.86579 A40 1.53757 0.00144 0.00000 0.00811 0.00761 1.54518 A41 1.81104 0.00234 0.00000 0.03131 0.03124 1.84228 A42 2.26361 -0.00235 0.00000 -0.03640 -0.03622 2.22739 A43 1.90423 -0.00096 0.00000 -0.00060 -0.00083 1.90340 A44 1.97470 0.00161 0.00000 0.02149 0.02101 1.99571 A45 1.96629 -0.00221 0.00000 -0.04333 -0.04329 1.92299 A46 1.90544 -0.00011 0.00000 0.01091 0.01096 1.91640 A47 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91639 A48 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A49 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A50 1.87259 0.00166 0.00000 0.00327 0.00294 1.87553 A51 1.06662 -0.00019 0.00000 -0.00784 -0.00792 1.05870 A52 1.81120 -0.00015 0.00000 -0.00278 -0.00277 1.80843 A53 1.81106 -0.00015 0.00000 -0.00277 -0.00276 1.80830 A54 1.86999 0.00008 0.00000 -0.00301 -0.00316 1.86683 A55 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86684 D1 -1.14836 0.00144 0.00000 0.00810 0.00822 -1.14014 D2 -2.96541 -0.00042 0.00000 -0.02231 -0.02203 -2.98744 D3 0.60650 0.00163 0.00000 -0.00748 -0.00736 0.59913 D4 1.78818 0.00025 0.00000 -0.02893 -0.02892 1.75926 D5 -0.02888 -0.00160 0.00000 -0.05935 -0.05917 -0.08805 D6 -2.74016 0.00045 0.00000 -0.04452 -0.04450 -2.78466 D7 0.00019 0.00000 0.00000 -0.00013 -0.00013 0.00006 D8 2.93795 -0.00119 0.00000 -0.03724 -0.03740 2.90055 D9 -2.93772 0.00118 0.00000 0.03703 0.03719 -2.90052 D10 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D11 -1.29058 0.00100 0.00000 0.02570 0.02575 -1.26483 D12 0.99968 -0.00105 0.00000 -0.01179 -0.01165 0.98803 D13 3.01394 -0.00119 0.00000 -0.00075 -0.00084 3.01310 D14 0.83638 0.00107 0.00000 0.02328 0.02352 0.85990 D15 3.12664 -0.00098 0.00000 -0.01420 -0.01387 3.11277 D16 -1.14229 -0.00111 0.00000 -0.00317 -0.00306 -1.14535 D17 2.87234 0.00103 0.00000 0.02579 0.02593 2.89827 D18 -1.12059 -0.00101 0.00000 -0.01170 -0.01147 -1.13205 D19 0.89367 -0.00115 0.00000 -0.00067 -0.00066 0.89301 D20 -0.57546 -0.00147 0.00000 0.00823 0.00811 -0.56735 D21 -2.74934 -0.00157 0.00000 0.00054 0.00055 -2.74879 D22 1.53166 -0.00147 0.00000 0.00502 0.00497 1.53664 D23 1.20022 0.00110 0.00000 0.01970 0.01948 1.21970 D24 -0.97366 0.00100 0.00000 0.01201 0.01193 -0.96173 D25 -2.97584 0.00111 0.00000 0.01649 0.01634 -2.95950 D26 2.97769 0.00069 0.00000 0.02627 0.02626 3.00395 D27 0.80381 0.00059 0.00000 0.01858 0.01870 0.82252 D28 -1.19837 0.00070 0.00000 0.02306 0.02312 -1.17525 D29 2.96581 0.00041 0.00000 0.02199 0.02171 2.98752 D30 0.02943 0.00160 0.00000 0.05897 0.05879 0.08822 D31 -0.60693 -0.00163 0.00000 0.00773 0.00761 -0.59932 D32 2.73987 -0.00045 0.00000 0.04471 0.04469 2.78457 D33 1.14868 -0.00144 0.00000 -0.00824 -0.00835 1.14033 D34 -1.78770 -0.00026 0.00000 0.02874 0.02873 -1.75897 D35 2.74995 0.00157 0.00000 -0.00078 -0.00080 2.74915 D36 -1.53105 0.00147 0.00000 -0.00526 -0.00522 -1.53626 D37 0.57607 0.00147 0.00000 -0.00848 -0.00836 0.56770 D38 -0.80400 -0.00059 0.00000 -0.01828 -0.01841 -0.82240 D39 1.19820 -0.00070 0.00000 -0.02276 -0.02282 1.17537 D40 -2.97788 -0.00069 0.00000 -0.02598 -0.02597 -3.00385 D41 0.97352 -0.00100 0.00000 -0.01184 -0.01176 0.96176 D42 2.97571 -0.00111 0.00000 -0.01633 -0.01618 2.95953 D43 -1.20036 -0.00110 0.00000 -0.01955 -0.01933 -1.21969 D44 -0.99978 0.00104 0.00000 0.01175 0.01160 -0.98818 D45 1.29039 -0.00100 0.00000 -0.02566 -0.02570 1.26469 D46 -3.01407 0.00118 0.00000 0.00075 0.00083 -3.01324 D47 -3.12674 0.00097 0.00000 0.01416 0.01383 -3.11291 D48 -0.83657 -0.00107 0.00000 -0.02324 -0.02348 -0.86004 D49 1.14216 0.00111 0.00000 0.00316 0.00306 1.14522 D50 1.12049 0.00101 0.00000 0.01166 0.01142 1.13191 D51 -2.87252 -0.00103 0.00000 -0.02575 -0.02589 -2.89840 D52 -0.89379 0.00115 0.00000 0.00066 0.00064 -0.89314 D53 0.00003 0.00000 0.00000 0.00002 0.00003 0.00006 D54 -1.78537 -0.00053 0.00000 0.01294 0.01290 -1.77247 D55 1.95139 0.00209 0.00000 0.03277 0.03260 1.98399 D56 1.78463 0.00053 0.00000 -0.01237 -0.01234 1.77229 D57 -0.00078 0.00000 0.00000 0.00054 0.00054 -0.00024 D58 -2.54720 0.00262 0.00000 0.02038 0.02023 -2.52697 D59 -1.95112 -0.00209 0.00000 -0.03293 -0.03275 -1.98387 D60 2.54666 -0.00262 0.00000 -0.02002 -0.01988 2.52678 D61 0.00024 0.00000 0.00000 -0.00018 -0.00018 0.00006 D62 -1.94281 0.00021 0.00000 0.01927 0.01920 -1.92362 D63 2.70272 -0.00289 0.00000 -0.01013 -0.01066 2.69207 D64 0.04853 0.00057 0.00000 0.02700 0.02702 0.07555 D65 -1.74686 -0.00017 0.00000 -0.02747 -0.02750 -1.77436 D66 2.51237 -0.00020 0.00000 -0.02324 -0.02335 2.48902 D67 0.44439 -0.00046 0.00000 -0.02562 -0.02585 0.41855 D68 -0.00033 0.00000 0.00000 0.00013 0.00013 -0.00020 D69 2.16516 -0.00007 0.00000 -0.00187 -0.00178 2.16337 D70 -2.08986 0.00004 0.00000 0.00222 0.00226 -2.08760 D71 -2.16585 0.00007 0.00000 0.00211 0.00202 -2.16383 D72 -0.00037 0.00000 0.00000 0.00011 0.00011 -0.00026 D73 2.02780 0.00011 0.00000 0.00420 0.00416 2.03196 D74 2.08915 -0.00004 0.00000 -0.00197 -0.00201 2.08714 D75 -2.02855 -0.00011 0.00000 -0.00397 -0.00393 -2.03247 D76 -0.00038 0.00000 0.00000 0.00012 0.00012 -0.00026 D77 -0.48464 0.00060 0.00000 0.03155 0.03154 -0.45310 D78 1.23123 0.00047 0.00000 0.02849 0.02849 1.25972 D79 1.74759 0.00017 0.00000 0.02719 0.02722 1.77481 D80 -0.44364 0.00046 0.00000 0.02535 0.02558 -0.41806 D81 -2.51160 0.00020 0.00000 0.02296 0.02307 -2.48854 D82 0.48429 -0.00060 0.00000 -0.03143 -0.03141 0.45287 D83 -1.23182 -0.00048 0.00000 -0.02836 -0.02836 -1.26018 D84 1.94265 -0.00020 0.00000 -0.01914 -0.01907 1.92358 D85 -0.04891 -0.00057 0.00000 -0.02671 -0.02673 -0.07564 D86 -2.70219 0.00289 0.00000 0.00979 0.01029 -2.69189 D87 2.59086 0.00012 0.00000 0.00442 0.00445 2.59531 D88 -2.59058 -0.00012 0.00000 -0.00457 -0.00461 -2.59519 D89 -1.57183 -0.00082 0.00000 -0.00372 -0.00369 -1.57552 D90 -0.47008 -0.00106 0.00000 -0.01271 -0.01275 -0.48283 D91 0.47032 0.00105 0.00000 0.01258 0.01263 0.48295 D92 1.57207 0.00081 0.00000 0.00359 0.00357 1.57563 D93 1.98523 -0.00028 0.00000 -0.02247 -0.02249 1.96274 D94 -2.14123 -0.00278 0.00000 -0.06258 -0.06264 -2.20387 D95 -0.07764 -0.00102 0.00000 -0.04313 -0.04330 -0.12094 D96 -1.98507 0.00028 0.00000 0.02234 0.02236 -1.96271 D97 2.14135 0.00278 0.00000 0.06248 0.06254 2.20390 D98 0.07778 0.00102 0.00000 0.04302 0.04319 0.12097 Item Value Threshold Converged? Maximum Force 0.005759 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117963 0.001800 NO RMS Displacement 0.027490 0.001200 NO Predicted change in Energy=-1.625918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111822 -0.702504 -0.658991 2 6 0 -1.170523 -1.363871 0.114118 3 6 0 -1.169463 1.364131 0.115950 4 6 0 -2.111312 0.704550 -0.658026 5 1 0 -2.677543 -1.242519 -1.415728 6 1 0 -2.676615 1.246014 -1.414038 7 6 0 0.731286 -0.693331 -1.003332 8 1 0 0.454734 -1.350160 -1.810763 9 1 0 -1.060602 2.443176 0.017104 10 1 0 -1.062415 -2.442849 0.013722 11 6 0 -0.720939 0.778180 1.438675 12 1 0 0.262262 1.180552 1.706690 13 1 0 -1.410493 1.140454 2.213755 14 6 0 -0.721391 -0.780073 1.437577 15 1 0 0.261634 -1.183420 1.704771 16 1 0 -1.410958 -1.143037 2.212325 17 6 0 0.731573 0.694415 -1.002324 18 1 0 0.455469 1.352462 -1.808921 19 6 0 2.415252 -0.000795 0.342049 20 1 0 2.263281 -0.001521 1.429260 21 1 0 3.488911 -0.000890 0.109481 22 8 0 1.797543 -1.148769 -0.232342 23 8 0 1.798085 1.148264 -0.230717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386055 0.000000 3 C 2.399907 2.728003 0.000000 4 C 1.407054 2.399928 1.386061 0.000000 5 H 1.088259 2.150875 3.378604 2.164673 0.000000 6 H 2.164673 3.378620 2.150889 1.088258 2.488534 7 C 2.863899 2.305471 3.016420 3.186482 3.477326 8 H 2.886737 2.519289 3.703730 3.483566 3.158924 9 H 3.384888 3.809869 1.089018 2.140704 4.272219 10 H 2.140701 1.089018 3.809856 3.384900 2.468351 11 C 2.920134 2.558312 1.514633 2.516886 4.007386 12 H 3.844298 3.326146 2.148021 3.384127 4.925772 13 H 3.484398 3.276844 2.123420 2.988024 4.522956 14 C 2.516925 1.514623 2.558335 2.920195 3.490234 15 H 3.384073 2.147979 3.326020 3.844231 4.287163 16 H 2.988267 2.123453 3.277041 3.484679 3.844074 17 C 3.186559 3.016779 2.304994 2.863676 3.942676 18 H 3.483706 3.704105 2.519061 2.886644 4.087088 19 C 4.689230 3.842878 3.842438 4.689077 5.528853 20 H 4.898337 3.921302 3.920909 4.898200 5.834876 21 H 5.696580 4.854695 4.854254 5.696421 6.472485 22 O 3.957817 2.995950 3.903729 4.346854 4.629858 23 O 4.346968 3.904147 2.995517 3.957633 5.210695 6 7 8 9 10 6 H 0.000000 7 C 3.942528 0.000000 8 H 4.086913 1.076964 0.000000 9 H 2.468373 3.753642 4.475125 0.000000 10 H 4.272218 2.704177 2.612366 4.886026 0.000000 11 C 3.490202 3.199640 4.058434 2.215501 3.538661 12 H 4.287218 3.328008 4.337514 2.489757 4.213068 13 H 3.843839 4.277807 5.087139 2.577748 4.219166 14 C 4.007448 2.841801 3.501426 3.538664 2.215509 15 H 4.925691 2.791877 3.524779 4.212924 2.489762 16 H 4.523270 3.889973 4.439476 4.219321 2.577760 17 C 3.476999 1.387746 2.215965 2.703570 3.754087 18 H 3.158673 2.215924 2.702623 2.611990 4.475532 19 C 5.528607 2.263934 3.209208 4.261472 4.262111 20 H 5.834661 2.956876 3.948091 4.361070 4.361661 21 H 6.472217 3.053248 3.835896 5.165274 5.165937 22 O 5.210517 1.392391 2.082092 4.597095 3.148738 23 O 4.629551 2.264170 3.247039 3.148063 4.597641 11 12 13 14 15 11 C 0.000000 12 H 1.095637 0.000000 13 H 1.098852 1.748380 0.000000 14 C 1.558254 2.209988 2.183057 0.000000 15 H 2.210007 2.363973 2.907828 1.095637 0.000000 16 H 2.183057 2.907645 2.283492 1.098853 1.748372 17 C 2.841705 2.792014 3.889803 3.199741 3.327983 18 H 3.501516 3.525111 4.439446 4.058628 4.337545 19 C 3.412489 2.809482 4.409315 3.412622 2.809569 20 H 3.084411 2.340586 3.926341 3.084556 2.340808 21 H 4.482917 3.789214 5.452962 4.483037 3.789280 22 O 3.584436 3.397450 4.638472 3.044601 2.472371 23 O 3.044555 2.472517 4.033668 3.584613 3.397579 16 17 18 19 20 16 H 0.000000 17 C 4.277925 0.000000 18 H 5.087385 1.076967 0.000000 19 C 4.409368 2.263942 3.209164 0.000000 20 H 3.926357 2.956867 3.948073 1.097781 0.000000 21 H 5.452996 3.053272 3.835831 1.098559 1.801107 22 O 4.033721 2.264176 3.246987 1.424547 2.072199 23 O 4.638585 1.392409 2.082076 1.424533 2.072182 21 22 23 21 H 0.000000 22 O 2.072486 0.000000 23 O 2.072482 2.297034 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 -2.103713 -0.703116 -0.716643 2 6 0 -1.183824 -1.364004 0.082219 3 6 0 -1.183244 1.363999 0.082938 4 6 0 -2.103450 0.703938 -0.716253 5 1 0 -2.648423 -1.243540 -1.488355 6 1 0 -2.647933 1.244994 -1.487682 7 6 0 0.747754 -0.693606 -0.983035 8 1 0 0.493511 -1.350816 -1.797459 9 1 0 -1.071888 2.443021 -0.013343 10 1 0 -1.072839 -2.443005 -0.014728 11 6 0 -0.771002 0.778671 1.417690 12 1 0 0.204431 1.181320 1.712349 13 1 0 -1.481571 1.141150 2.173453 14 6 0 -0.771179 -0.779582 1.417232 15 1 0 0.204228 -1.182653 1.711402 16 1 0 -1.481637 -1.142342 2.172967 17 6 0 0.747795 0.694141 -0.982601 18 1 0 0.493769 1.351807 -1.796728 19 6 0 2.394154 -0.000229 0.407647 20 1 0 2.212480 -0.000530 1.490291 21 1 0 3.473777 -0.000239 0.204554 22 8 0 1.792579 -1.148545 -0.182957 23 8 0 1.792715 1.148489 -0.182280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097556 1.0248052 0.9593911 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 652.1179971142 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:\3rd Year\Computational_Transition_States\Exercise 2\exo_full_molecule_B3LYP_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000150 0.005303 -0.000046 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546512 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001318003 0.000250344 0.000002188 2 6 0.000987218 -0.000054437 -0.000515320 3 6 0.000990926 0.000062225 -0.000511386 4 6 -0.001325084 -0.000251375 -0.000004061 5 1 -0.000001320 0.000008949 -0.000053944 6 1 -0.000001859 -0.000008927 -0.000053358 7 6 -0.000531036 -0.001383220 0.001107200 8 1 0.000290654 0.000357410 -0.000551159 9 1 -0.000297239 0.000081938 0.000329112 10 1 -0.000294833 -0.000081606 0.000327697 11 6 -0.000469758 -0.000036989 0.000449380 12 1 -0.000233919 0.000225210 -0.000410372 13 1 0.000005386 -0.000013139 0.000041977 14 6 -0.000470506 0.000034897 0.000445820 15 1 -0.000232023 -0.000221934 -0.000408285 16 1 0.000004091 0.000012389 0.000041369 17 6 -0.000534333 0.001376065 0.001110729 18 1 0.000289107 -0.000356143 -0.000552963 19 6 0.000131870 -0.000000297 -0.000641644 20 1 0.000255292 -0.000002393 0.000345060 21 1 0.000049580 -0.000000333 0.000215674 22 8 0.001352587 0.000042351 -0.000355960 23 8 0.001353203 -0.000040987 -0.000357751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383220 RMS 0.000543201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015637 RMS 0.000249115 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00209 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 0.03318 0.03725 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 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 0.29812 0.30385 Eigenvalues --- 0.30983 0.32069 0.33290 0.33977 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40706 0.40978 0.43200 Eigenvectors required to have negative eigenvalues: R10 R4 D58 D60 D63 1 -0.55819 -0.55799 0.17999 -0.17996 -0.14542 D86 R13 D56 D54 D3 1 0.14542 0.13257 0.11201 -0.11196 0.10536 RFO step: Lambda0=3.108366928D-06 Lambda=-2.24156030D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856971 RMS(Int)= 0.00007644 Iteration 2 RMS(Cart)= 0.00006839 RMS(Int)= 0.00004340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61926 0.00101 0.00000 0.00048 0.00048 2.61975 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 4.35671 0.00064 0.00000 0.02285 0.02287 4.37958 R5 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R6 2.86222 0.00009 0.00000 0.00076 0.00073 2.86295 R7 2.61928 0.00102 0.00000 0.00045 0.00044 2.61972 R8 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R9 2.86224 0.00009 0.00000 0.00072 0.00069 2.86293 R10 4.35581 0.00064 0.00000 0.02399 0.02401 4.37982 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.03517 0.00012 0.00000 0.00059 0.00059 2.03575 R13 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R14 2.63124 0.00053 0.00000 0.00107 0.00114 2.63238 R15 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R16 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R17 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R18 4.42307 0.00052 0.00000 0.00023 0.00022 4.42328 R19 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R20 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R21 4.42349 0.00052 0.00000 -0.00011 -0.00012 4.42336 R22 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R23 2.63127 0.00053 0.00000 0.00099 0.00105 2.63233 R24 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R25 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R26 2.69200 -0.00013 0.00000 0.00077 0.00074 2.69274 R27 2.69198 -0.00013 0.00000 0.00081 0.00078 2.69276 A1 2.06750 -0.00010 0.00000 0.00023 0.00023 2.06773 A2 2.09916 0.00007 0.00000 0.00011 0.00011 2.09926 A3 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A4 1.72246 0.00058 0.00000 0.00452 0.00453 1.72699 A5 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A6 2.10000 -0.00011 0.00000 -0.00067 -0.00067 2.09932 A7 1.73310 0.00002 0.00000 0.00624 0.00623 1.73934 A8 1.63765 -0.00025 0.00000 -0.00348 -0.00349 1.63416 A9 2.01862 0.00000 0.00000 -0.00185 -0.00184 2.01678 A10 2.08146 -0.00005 0.00000 -0.00065 -0.00068 2.08077 A11 2.09992 -0.00011 0.00000 -0.00056 -0.00056 2.09936 A12 1.72263 0.00058 0.00000 0.00428 0.00430 1.72693 A13 2.01859 0.00000 0.00000 -0.00180 -0.00179 2.01681 A14 1.73291 0.00002 0.00000 0.00633 0.00633 1.73924 A15 1.63790 -0.00025 0.00000 -0.00375 -0.00377 1.63413 A16 2.06746 -0.00011 0.00000 0.00029 0.00029 2.06775 A17 2.09080 0.00001 0.00000 -0.00065 -0.00064 2.09016 A18 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A19 1.54497 0.00016 0.00000 0.00014 0.00010 1.54507 A20 1.86572 -0.00011 0.00000 -0.00137 -0.00137 1.86435 A21 1.84230 0.00054 0.00000 0.01952 0.01955 1.86185 A22 2.22747 -0.00024 0.00000 -0.00803 -0.00803 2.21945 A23 1.99576 0.00010 0.00000 -0.00083 -0.00090 1.99486 A24 1.90343 -0.00017 0.00000 -0.00084 -0.00095 1.90247 A25 1.91483 0.00000 0.00000 -0.00494 -0.00497 1.90987 A26 1.87823 -0.00003 0.00000 0.00162 0.00163 1.87987 A27 1.96726 0.00007 0.00000 0.00049 0.00049 1.96775 A28 1.84367 0.00003 0.00000 0.00026 0.00028 1.84395 A29 1.94731 -0.00006 0.00000 0.00254 0.00255 1.94986 A30 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A31 2.15642 0.00021 0.00000 -0.00160 -0.00163 2.15479 A32 1.96724 0.00007 0.00000 0.00051 0.00051 1.96775 A33 1.91479 0.00000 0.00000 -0.00490 -0.00492 1.90986 A34 1.87829 -0.00003 0.00000 0.00155 0.00157 1.87986 A35 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94986 A36 1.90710 0.00000 0.00000 0.00004 0.00003 1.90712 A37 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A38 2.15632 0.00021 0.00000 -0.00154 -0.00157 2.15476 A39 1.86579 -0.00010 0.00000 -0.00152 -0.00153 1.86426 A40 1.54518 0.00015 0.00000 -0.00021 -0.00025 1.54493 A41 1.84228 0.00054 0.00000 0.01948 0.01951 1.86179 A42 2.22739 -0.00024 0.00000 -0.00787 -0.00787 2.21952 A43 1.90340 -0.00017 0.00000 -0.00077 -0.00088 1.90252 A44 1.99571 0.00010 0.00000 -0.00074 -0.00080 1.99491 A45 1.92299 0.00018 0.00000 -0.00303 -0.00310 1.91990 A46 1.91640 -0.00023 0.00000 0.00260 0.00271 1.91911 A47 1.91639 -0.00023 0.00000 0.00259 0.00270 1.91909 A48 1.91597 -0.00005 0.00000 -0.00020 -0.00017 1.91580 A49 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91579 A50 1.87553 0.00038 0.00000 -0.00165 -0.00189 1.87364 A51 1.05870 -0.00018 0.00000 0.00259 0.00258 1.06128 A52 1.80843 0.00013 0.00000 0.01421 0.01417 1.82260 A53 1.80830 0.00013 0.00000 0.01434 0.01430 1.82260 A54 1.86683 -0.00004 0.00000 -0.00115 -0.00136 1.86547 A55 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 D1 -1.14014 0.00022 0.00000 0.00123 0.00124 -1.13890 D2 -2.98744 -0.00015 0.00000 -0.00881 -0.00880 -2.99625 D3 0.59913 0.00025 0.00000 -0.00027 -0.00028 0.59886 D4 1.75926 0.00012 0.00000 -0.00027 -0.00027 1.75899 D5 -0.08805 -0.00025 0.00000 -0.01031 -0.01031 -0.09835 D6 -2.78466 0.00015 0.00000 -0.00177 -0.00178 -2.78644 D7 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00007 D8 2.90055 -0.00009 0.00000 -0.00137 -0.00137 2.89918 D9 -2.90052 0.00009 0.00000 0.00125 0.00125 -2.89927 D10 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D11 -1.26483 0.00010 0.00000 0.00708 0.00708 -1.25775 D12 0.98803 -0.00011 0.00000 -0.00173 -0.00173 0.98631 D13 3.01310 -0.00010 0.00000 0.00594 0.00592 3.01902 D14 0.85990 0.00022 0.00000 0.00942 0.00945 0.86935 D15 3.11277 0.00001 0.00000 0.00062 0.00064 3.11341 D16 -1.14535 0.00002 0.00000 0.00829 0.00829 -1.13706 D17 2.89827 0.00017 0.00000 0.00775 0.00777 2.90604 D18 -1.13205 -0.00004 0.00000 -0.00105 -0.00104 -1.13309 D19 0.89301 -0.00003 0.00000 0.00662 0.00661 0.89963 D20 -0.56735 -0.00029 0.00000 0.00013 0.00013 -0.56722 D21 -2.74879 -0.00026 0.00000 0.00021 0.00022 -2.74857 D22 1.53664 -0.00027 0.00000 0.00154 0.00154 1.53818 D23 1.21970 0.00022 0.00000 0.00318 0.00319 1.22289 D24 -0.96173 0.00025 0.00000 0.00325 0.00327 -0.95847 D25 -2.95950 0.00023 0.00000 0.00458 0.00459 -2.95490 D26 3.00395 0.00011 0.00000 0.00810 0.00810 3.01205 D27 0.82252 0.00014 0.00000 0.00818 0.00818 0.83070 D28 -1.17525 0.00012 0.00000 0.00951 0.00951 -1.16574 D29 2.98752 0.00015 0.00000 0.00865 0.00864 2.99616 D30 0.08822 0.00025 0.00000 0.00999 0.00999 0.09821 D31 -0.59932 -0.00025 0.00000 0.00059 0.00059 -0.59873 D32 2.78457 -0.00015 0.00000 0.00193 0.00194 2.78650 D33 1.14033 -0.00022 0.00000 -0.00136 -0.00136 1.13896 D34 -1.75897 -0.00012 0.00000 -0.00002 -0.00002 -1.75899 D35 2.74915 0.00025 0.00000 -0.00067 -0.00068 2.74847 D36 -1.53626 0.00027 0.00000 -0.00202 -0.00202 -1.53828 D37 0.56770 0.00029 0.00000 -0.00058 -0.00059 0.56712 D38 -0.82240 -0.00014 0.00000 -0.00819 -0.00819 -0.83059 D39 1.17537 -0.00012 0.00000 -0.00953 -0.00953 1.16584 D40 -3.00385 -0.00011 0.00000 -0.00810 -0.00810 -3.01195 D41 0.96176 -0.00025 0.00000 -0.00329 -0.00331 0.95845 D42 2.95953 -0.00023 0.00000 -0.00463 -0.00464 2.95489 D43 -1.21969 -0.00022 0.00000 -0.00320 -0.00321 -1.22290 D44 -0.98818 0.00011 0.00000 0.00184 0.00184 -0.98634 D45 1.26469 -0.00010 0.00000 -0.00696 -0.00696 1.25773 D46 -3.01324 0.00010 0.00000 -0.00582 -0.00581 -3.01904 D47 -3.11291 -0.00001 0.00000 -0.00049 -0.00051 -3.11341 D48 -0.86004 -0.00022 0.00000 -0.00928 -0.00930 -0.86935 D49 1.14522 -0.00002 0.00000 -0.00815 -0.00815 1.13707 D50 1.13191 0.00004 0.00000 0.00117 0.00116 1.13308 D51 -2.89840 -0.00017 0.00000 -0.00762 -0.00764 -2.90604 D52 -0.89314 0.00003 0.00000 -0.00649 -0.00648 -0.89963 D53 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D54 -1.77247 -0.00001 0.00000 0.00521 0.00522 -1.76725 D55 1.98399 0.00049 0.00000 0.02146 0.02148 2.00546 D56 1.77229 0.00001 0.00000 -0.00477 -0.00478 1.76751 D57 -0.00024 0.00000 0.00000 0.00048 0.00048 0.00024 D58 -2.52697 0.00050 0.00000 0.01674 0.01674 -2.51023 D59 -1.98387 -0.00049 0.00000 -0.02164 -0.02165 -2.00552 D60 2.52678 -0.00050 0.00000 -0.01639 -0.01639 2.51040 D61 0.00006 0.00000 0.00000 -0.00013 -0.00013 -0.00007 D62 -1.92362 0.00006 0.00000 0.01617 0.01612 -1.90750 D63 2.69207 -0.00041 0.00000 0.00688 0.00685 2.69892 D64 0.07555 0.00013 0.00000 0.02410 0.02410 0.09965 D65 -1.77436 -0.00016 0.00000 -0.00511 -0.00508 -1.77944 D66 2.48902 -0.00013 0.00000 -0.00476 -0.00473 2.48428 D67 0.41855 -0.00011 0.00000 -0.00632 -0.00629 0.41225 D68 -0.00020 0.00000 0.00000 0.00024 0.00024 0.00004 D69 2.16337 0.00000 0.00000 -0.00391 -0.00394 2.15943 D70 -2.08760 0.00000 0.00000 -0.00206 -0.00208 -2.08967 D71 -2.16383 0.00000 0.00000 0.00445 0.00448 -2.15935 D72 -0.00026 0.00000 0.00000 0.00030 0.00030 0.00004 D73 2.03196 0.00000 0.00000 0.00215 0.00216 2.03412 D74 2.08714 0.00000 0.00000 0.00262 0.00263 2.08977 D75 -2.03247 0.00000 0.00000 -0.00154 -0.00155 -2.03403 D76 -0.00026 0.00000 0.00000 0.00031 0.00031 0.00005 D77 -0.45310 0.00014 0.00000 0.00687 0.00684 -0.44626 D78 1.25972 0.00019 0.00000 0.01633 0.01634 1.27607 D79 1.77481 0.00015 0.00000 0.00462 0.00458 1.77939 D80 -0.41806 0.00011 0.00000 0.00578 0.00576 -0.41230 D81 -2.48854 0.00013 0.00000 0.00422 0.00420 -2.48434 D82 0.45287 -0.00014 0.00000 -0.00662 -0.00659 0.44628 D83 -1.26018 -0.00019 0.00000 -0.01587 -0.01588 -1.27606 D84 1.92358 -0.00006 0.00000 -0.01613 -0.01607 1.90751 D85 -0.07564 -0.00013 0.00000 -0.02389 -0.02390 -0.09953 D86 -2.69189 0.00041 0.00000 -0.00722 -0.00719 -2.69908 D87 2.59531 0.00007 0.00000 -0.00352 -0.00359 2.59173 D88 -2.59519 -0.00007 0.00000 0.00337 0.00344 -2.59175 D89 -1.57552 -0.00002 0.00000 -0.00405 -0.00404 -1.57956 D90 -0.48283 -0.00017 0.00000 0.00285 0.00299 -0.47985 D91 0.48295 0.00017 0.00000 -0.00296 -0.00310 0.47985 D92 1.57563 0.00002 0.00000 0.00393 0.00393 1.57957 D93 1.96274 -0.00043 0.00000 -0.03484 -0.03480 1.92794 D94 -2.20387 -0.00038 0.00000 -0.03708 -0.03702 -2.24089 D95 -0.12094 -0.00025 0.00000 -0.03844 -0.03846 -0.15940 D96 -1.96271 0.00043 0.00000 0.03476 0.03472 -1.92799 D97 2.20390 0.00038 0.00000 0.03701 0.03696 2.24085 D98 0.12097 0.00025 0.00000 0.03836 0.03838 0.15935 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043413 0.001800 NO RMS Displacement 0.008556 0.001200 NO Predicted change in Energy=-1.123875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119240 -0.703014 -0.656605 2 6 0 -1.176983 -1.364725 0.115499 3 6 0 -1.176297 1.365139 0.117503 4 6 0 -2.118843 0.705038 -0.655597 5 1 0 -2.684930 -1.242473 -1.413838 6 1 0 -2.684221 1.245898 -1.412067 7 6 0 0.739722 -0.693937 -1.001389 8 1 0 0.460416 -1.344085 -1.813680 9 1 0 -1.073998 2.445336 0.023779 10 1 0 -1.075345 -2.444855 0.020283 11 6 0 -0.726173 0.778343 1.439727 12 1 0 0.257352 1.183282 1.702117 13 1 0 -1.412995 1.140629 2.217318 14 6 0 -0.726595 -0.780081 1.438598 15 1 0 0.256697 -1.185928 1.700441 16 1 0 -1.413652 -1.143125 2.215626 17 6 0 0.740140 0.694895 -1.000430 18 1 0 0.461050 1.346394 -1.811703 19 6 0 2.426977 -0.000918 0.339030 20 1 0 2.256793 -0.001639 1.424494 21 1 0 3.504561 -0.001041 0.127783 22 8 0 1.820461 -1.148381 -0.249117 23 8 0 1.821058 1.147706 -0.247478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386309 0.000000 3 C 2.401175 2.729865 0.000000 4 C 1.408052 2.401168 1.386294 0.000000 5 H 1.088312 2.151213 3.379441 2.165221 0.000000 6 H 2.165221 3.379434 2.151194 1.088314 2.488372 7 C 2.879691 2.317575 3.027019 3.201265 3.492742 8 H 2.899038 2.530461 3.707856 3.491796 3.172286 9 H 3.386378 3.812556 1.089071 2.140535 4.273381 10 H 2.140538 1.089072 3.812571 3.386374 2.468438 11 C 2.920558 2.559209 1.514997 2.517000 4.007900 12 H 3.843159 3.326712 2.144627 3.381396 4.924478 13 H 3.486723 3.278741 2.125007 2.990252 4.525736 14 C 2.516997 1.515008 2.559198 2.920546 3.490741 15 H 3.381412 2.144632 3.326726 3.843158 4.284285 16 H 2.990194 2.125006 3.278695 3.486678 3.846950 17 C 3.201315 3.026994 2.317700 2.879722 3.956691 18 H 3.491735 3.707752 2.530433 2.898925 4.093619 19 C 4.706625 3.859853 3.859893 4.706606 5.544871 20 H 4.896178 3.919476 3.919492 4.896159 5.832360 21 H 5.721465 4.876129 4.876165 5.721443 6.498272 22 O 3.985679 3.027279 3.928455 4.372472 4.654457 23 O 4.372470 3.928398 3.027313 3.985642 5.232330 6 7 8 9 10 6 H 0.000000 7 C 3.956640 0.000000 8 H 4.093659 1.077275 0.000000 9 H 2.468425 3.767703 4.482231 0.000000 10 H 4.273378 2.721028 2.633188 4.890192 0.000000 11 C 3.490743 3.205542 4.061693 2.214669 3.539174 12 H 4.284263 3.326496 4.334703 2.486382 4.215213 13 H 3.847016 4.284845 5.092388 2.574645 4.218609 14 C 4.007890 2.847989 3.507764 3.539169 2.214660 15 H 4.924477 2.788414 3.523572 4.215213 2.486396 16 H 4.525696 3.897175 4.448350 4.218603 2.574584 17 C 3.492749 1.388832 2.212930 2.721056 3.767740 18 H 3.172150 2.212966 2.690479 2.633066 4.482214 19 C 5.544839 2.263587 3.210236 4.282566 4.282603 20 H 5.832327 2.943754 3.938896 4.363927 4.363973 21 H 6.498231 3.065855 3.852254 5.192184 5.192236 22 O 5.232321 1.392993 2.082277 4.622464 3.184197 23 O 4.654401 2.264800 3.242431 3.184144 4.622482 11 12 13 14 15 11 C 0.000000 12 H 1.095511 0.000000 13 H 1.098919 1.748517 0.000000 14 C 1.558425 2.211874 2.183272 0.000000 15 H 2.211869 2.369210 2.909966 1.095507 0.000000 16 H 2.183274 2.910002 2.283754 1.098918 1.748517 17 C 2.848052 2.788434 3.897252 3.205576 3.326547 18 H 3.507702 3.523497 4.448303 4.061632 4.334694 19 C 3.429451 2.822696 4.424532 3.429455 2.822730 20 H 3.083292 2.340700 3.924371 3.083306 2.340742 21 H 4.497526 3.798094 5.463691 4.497534 3.798135 22 O 3.612451 3.418666 4.666702 3.077583 2.499508 23 O 3.077576 2.499473 4.066248 3.612444 3.418693 16 17 18 19 20 16 H 0.000000 17 C 4.284874 0.000000 18 H 5.092306 1.077268 0.000000 19 C 4.424554 2.263565 3.210261 0.000000 20 H 3.924416 2.943748 3.938891 1.098725 0.000000 21 H 5.463722 3.065813 3.852291 1.098094 1.799551 22 O 4.066260 2.264781 3.242465 1.424939 2.075182 23 O 4.666705 1.392967 2.082282 1.424945 2.075175 21 22 23 21 H 0.000000 22 O 2.072350 0.000000 23 O 2.072347 2.296089 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 -2.110586 -0.704039 -0.723620 2 6 0 -1.194014 -1.364929 0.079483 3 6 0 -1.194065 1.364937 0.079480 4 6 0 -2.110570 0.704013 -0.723646 5 1 0 -2.650988 -1.244208 -1.498609 6 1 0 -2.650949 1.244164 -1.498665 7 6 0 0.758148 -0.694443 -0.974398 8 1 0 0.505811 -1.345263 -1.794935 9 1 0 -1.089011 2.445092 -0.011639 10 1 0 -1.089041 -2.445101 -0.011544 11 6 0 -0.787433 0.779234 1.416200 12 1 0 0.186851 1.184630 1.710425 13 1 0 -1.499494 1.141905 2.170562 14 6 0 -0.787435 -0.779191 1.416215 15 1 0 0.186834 -1.184580 1.710489 16 1 0 -1.499533 -1.141850 2.170546 17 6 0 0.758193 0.694388 -0.974458 18 1 0 0.505718 1.345216 -1.794937 19 6 0 2.400333 0.000015 0.420156 20 1 0 2.194618 0.000046 1.499451 21 1 0 3.484269 0.000028 0.244388 22 8 0 1.813728 -1.148043 -0.186726 23 8 0 1.813707 1.148045 -0.186774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093579 1.0139469 0.9497360 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 650.6374983283 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:\3rd Year\Computational_Transition_States\Exercise 2\exo_full_molecule_B3LYP_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000163 0.002111 -0.000040 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665590 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 0.000045207 -0.000065164 0.000007245 2 6 -0.000357645 0.000048082 -0.000024044 3 6 -0.000348290 -0.000043803 -0.000028062 4 6 0.000035468 0.000063783 0.000006676 5 1 -0.000015644 -0.000007531 0.000024425 6 1 -0.000016058 0.000007061 0.000024878 7 6 0.000290128 0.000244261 0.000049202 8 1 -0.000053435 -0.000006784 0.000047972 9 1 0.000032635 -0.000005792 0.000012927 10 1 0.000036707 0.000006377 0.000009777 11 6 0.000000723 -0.000014346 0.000016883 12 1 0.000008713 -0.000089657 0.000076310 13 1 -0.000023472 -0.000003043 -0.000048535 14 6 0.000000126 0.000013955 0.000013692 15 1 0.000010714 0.000088901 0.000077332 16 1 -0.000023818 0.000003358 -0.000048129 17 6 0.000275274 -0.000245031 0.000056700 18 1 -0.000049324 0.000006426 0.000044406 19 6 0.000090357 -0.000000317 -0.000598576 20 1 -0.000194716 -0.000000084 -0.000110870 21 1 -0.000070164 -0.000000594 -0.000028797 22 8 0.000161274 0.000156836 0.000210595 23 8 0.000165238 -0.000156892 0.000207993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598576 RMS 0.000132600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322020 RMS 0.000061794 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 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 --- 0.35184 0.36041 0.36144 0.38801 0.38923 Eigenvalues --- 0.40704 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R10 R4 D60 D58 D86 1 -0.56366 -0.56308 -0.17302 0.17295 0.14703 D63 R13 D54 D56 D31 1 -0.14695 0.13294 -0.11390 0.11384 -0.10522 RFO step: Lambda0=2.382406158D-06 Lambda=-7.95268409D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186326 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61975 -0.00007 0.00000 0.00038 0.00038 2.62013 R2 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05659 R4 4.37958 0.00024 0.00000 -0.00176 -0.00175 4.37783 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R6 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86319 R7 2.61972 -0.00006 0.00000 0.00047 0.00047 2.62019 R8 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R9 2.86293 -0.00004 0.00000 0.00030 0.00030 2.86323 R10 4.37982 0.00024 0.00000 -0.00301 -0.00301 4.37681 R11 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R12 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R13 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R14 2.63238 -0.00001 0.00000 -0.00024 -0.00024 2.63213 R15 2.07022 0.00002 0.00000 0.00002 0.00002 2.07023 R16 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R17 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R18 4.42328 0.00003 0.00000 0.01174 0.01174 4.43502 R19 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R20 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R21 4.42336 0.00003 0.00000 0.01166 0.01166 4.43502 R22 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 R23 2.63233 -0.00001 0.00000 -0.00010 -0.00009 2.63223 R24 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R25 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R26 2.69274 -0.00032 0.00000 -0.00110 -0.00110 2.69165 R27 2.69276 -0.00032 0.00000 -0.00114 -0.00114 2.69161 A1 2.06773 -0.00002 0.00000 -0.00017 -0.00017 2.06755 A2 2.09926 0.00000 0.00000 0.00007 0.00007 2.09933 A3 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A4 1.72699 0.00007 0.00000 0.00032 0.00033 1.72732 A5 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A6 2.09932 0.00002 0.00000 -0.00026 -0.00026 2.09906 A7 1.73934 -0.00002 0.00000 0.00043 0.00043 1.73976 A8 1.63416 -0.00006 0.00000 0.00072 0.00072 1.63487 A9 2.01678 -0.00001 0.00000 -0.00037 -0.00037 2.01641 A10 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08070 A11 2.09936 0.00002 0.00000 -0.00039 -0.00039 2.09897 A12 1.72693 0.00007 0.00000 0.00059 0.00059 1.72752 A13 2.01681 -0.00001 0.00000 -0.00044 -0.00044 2.01636 A14 1.73924 -0.00002 0.00000 0.00050 0.00050 1.73974 A15 1.63413 -0.00007 0.00000 0.00097 0.00097 1.63510 A16 2.06775 -0.00002 0.00000 -0.00027 -0.00027 2.06748 A17 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A18 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A19 1.54507 -0.00007 0.00000 -0.00055 -0.00055 1.54452 A20 1.86435 -0.00002 0.00000 -0.00020 -0.00020 1.86414 A21 1.86185 0.00011 0.00000 0.00295 0.00295 1.86480 A22 2.21945 0.00003 0.00000 -0.00090 -0.00090 2.21855 A23 1.99486 -0.00001 0.00000 -0.00008 -0.00008 1.99478 A24 1.90247 -0.00002 0.00000 -0.00018 -0.00018 1.90229 A25 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A26 1.87987 -0.00001 0.00000 -0.00023 -0.00023 1.87964 A27 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A28 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A29 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A30 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A31 2.15479 0.00002 0.00000 0.00102 0.00101 2.15580 A32 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A33 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A34 1.87986 -0.00001 0.00000 -0.00018 -0.00018 1.87967 A35 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A36 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A37 1.84396 0.00003 0.00000 0.00035 0.00035 1.84431 A38 2.15476 0.00002 0.00000 0.00110 0.00109 2.15585 A39 1.86426 -0.00001 0.00000 0.00011 0.00011 1.86437 A40 1.54493 -0.00007 0.00000 -0.00009 -0.00009 1.54484 A41 1.86179 0.00011 0.00000 0.00305 0.00305 1.86484 A42 2.21952 0.00003 0.00000 -0.00113 -0.00113 2.21839 A43 1.90252 -0.00002 0.00000 -0.00034 -0.00034 1.90219 A44 1.99491 -0.00001 0.00000 -0.00023 -0.00023 1.99468 A45 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A46 1.91911 -0.00013 0.00000 -0.00114 -0.00114 1.91797 A47 1.91909 -0.00013 0.00000 -0.00108 -0.00108 1.91801 A48 1.91580 -0.00001 0.00000 0.00036 0.00036 1.91616 A49 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91618 A50 1.87364 0.00017 0.00000 0.00068 0.00067 1.87431 A51 1.06128 -0.00005 0.00000 -0.00404 -0.00403 1.05725 A52 1.82260 0.00011 0.00000 0.00109 0.00109 1.82369 A53 1.82260 0.00011 0.00000 0.00106 0.00106 1.82365 A54 1.86547 -0.00006 0.00000 -0.00002 -0.00002 1.86545 A55 1.86546 -0.00006 0.00000 0.00000 0.00001 1.86546 D1 -1.13890 0.00002 0.00000 0.00016 0.00016 -1.13874 D2 -2.99625 0.00000 0.00000 -0.00055 -0.00055 -2.99680 D3 0.59886 -0.00001 0.00000 0.00114 0.00114 0.60000 D4 1.75899 0.00003 0.00000 0.00104 0.00104 1.76003 D5 -0.09835 0.00001 0.00000 0.00033 0.00033 -0.09802 D6 -2.78644 0.00000 0.00000 0.00202 0.00202 -2.78442 D7 -0.00007 0.00000 0.00000 0.00020 0.00020 0.00012 D8 2.89918 0.00001 0.00000 0.00085 0.00085 2.90004 D9 -2.89927 -0.00001 0.00000 -0.00065 -0.00065 -2.89992 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.25775 0.00000 0.00000 0.00124 0.00124 -1.25651 D12 0.98631 0.00000 0.00000 0.00004 0.00004 0.98635 D13 3.01902 0.00002 0.00000 0.00117 0.00117 3.02020 D14 0.86935 0.00001 0.00000 0.00144 0.00144 0.87079 D15 3.11341 0.00001 0.00000 0.00025 0.00025 3.11365 D16 -1.13706 0.00003 0.00000 0.00137 0.00137 -1.13569 D17 2.90604 -0.00002 0.00000 0.00129 0.00129 2.90733 D18 -1.13309 -0.00002 0.00000 0.00009 0.00009 -1.13300 D19 0.89963 0.00000 0.00000 0.00122 0.00122 0.90085 D20 -0.56722 0.00000 0.00000 -0.00103 -0.00104 -0.56825 D21 -2.74857 0.00001 0.00000 -0.00031 -0.00031 -2.74888 D22 1.53818 -0.00002 0.00000 -0.00094 -0.00094 1.53724 D23 1.22289 0.00005 0.00000 -0.00027 -0.00026 1.22262 D24 -0.95847 0.00006 0.00000 0.00046 0.00046 -0.95801 D25 -2.95490 0.00003 0.00000 -0.00017 -0.00017 -2.95507 D26 3.01205 -0.00001 0.00000 0.00051 0.00051 3.01256 D27 0.83070 0.00000 0.00000 0.00123 0.00123 0.83193 D28 -1.16574 -0.00003 0.00000 0.00060 0.00060 -1.16514 D29 2.99616 0.00000 0.00000 0.00080 0.00079 2.99696 D30 0.09821 -0.00001 0.00000 0.00011 0.00011 0.09832 D31 -0.59873 0.00001 0.00000 -0.00156 -0.00156 -0.60029 D32 2.78650 0.00000 0.00000 -0.00225 -0.00225 2.78425 D33 1.13896 -0.00002 0.00000 -0.00015 -0.00015 1.13881 D34 -1.75899 -0.00003 0.00000 -0.00084 -0.00084 -1.75983 D35 2.74847 -0.00001 0.00000 0.00083 0.00082 2.74930 D36 -1.53828 0.00002 0.00000 0.00147 0.00147 -1.53681 D37 0.56712 0.00000 0.00000 0.00155 0.00155 0.56867 D38 -0.83059 -0.00001 0.00000 -0.00136 -0.00136 -0.83195 D39 1.16584 0.00002 0.00000 -0.00072 -0.00072 1.16512 D40 -3.01195 0.00001 0.00000 -0.00063 -0.00063 -3.01258 D41 0.95845 -0.00006 0.00000 -0.00038 -0.00038 0.95807 D42 2.95489 -0.00003 0.00000 0.00026 0.00026 2.95515 D43 -1.22290 -0.00005 0.00000 0.00035 0.00035 -1.22256 D44 -0.98634 0.00000 0.00000 -0.00006 -0.00006 -0.98640 D45 1.25773 0.00000 0.00000 -0.00128 -0.00128 1.25645 D46 -3.01904 -0.00002 0.00000 -0.00121 -0.00121 -3.02026 D47 -3.11341 -0.00001 0.00000 -0.00030 -0.00030 -3.11372 D48 -0.86935 -0.00001 0.00000 -0.00152 -0.00152 -0.87087 D49 1.13707 -0.00003 0.00000 -0.00145 -0.00146 1.13561 D50 1.13308 0.00002 0.00000 -0.00014 -0.00014 1.13293 D51 -2.90604 0.00002 0.00000 -0.00136 -0.00137 -2.90740 D52 -0.89963 0.00000 0.00000 -0.00129 -0.00130 -0.90092 D53 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D54 -1.76725 0.00010 0.00000 0.00055 0.00055 -1.76670 D55 2.00546 0.00011 0.00000 0.00345 0.00345 2.00891 D56 1.76751 -0.00010 0.00000 -0.00132 -0.00132 1.76619 D57 0.00024 0.00000 0.00000 -0.00076 -0.00076 -0.00052 D58 -2.51023 0.00001 0.00000 0.00214 0.00214 -2.50809 D59 -2.00552 -0.00011 0.00000 -0.00325 -0.00325 -2.00877 D60 2.51040 -0.00001 0.00000 -0.00269 -0.00269 2.50770 D61 -0.00007 0.00000 0.00000 0.00020 0.00020 0.00013 D62 -1.90750 -0.00008 0.00000 -0.00184 -0.00184 -1.90934 D63 2.69892 -0.00004 0.00000 -0.00262 -0.00262 2.69630 D64 0.09965 -0.00005 0.00000 -0.00063 -0.00063 0.09902 D65 -1.77944 0.00005 0.00000 0.00559 0.00559 -1.77385 D66 2.48428 0.00004 0.00000 0.00536 0.00535 2.48964 D67 0.41225 0.00004 0.00000 0.00524 0.00524 0.41749 D68 0.00004 0.00000 0.00000 -0.00027 -0.00027 -0.00023 D69 2.15943 -0.00001 0.00000 -0.00021 -0.00021 2.15922 D70 -2.08967 0.00001 0.00000 -0.00010 -0.00010 -2.08978 D71 -2.15935 0.00001 0.00000 -0.00032 -0.00032 -2.15967 D72 0.00004 0.00000 0.00000 -0.00027 -0.00027 -0.00022 D73 2.03412 0.00002 0.00000 -0.00015 -0.00015 2.03396 D74 2.08977 -0.00001 0.00000 -0.00047 -0.00047 2.08930 D75 -2.03403 -0.00002 0.00000 -0.00042 -0.00042 -2.03444 D76 0.00005 0.00000 0.00000 -0.00031 -0.00031 -0.00025 D77 -0.44626 -0.00004 0.00000 -0.00519 -0.00519 -0.45145 D78 1.27607 0.00002 0.00000 -0.00524 -0.00525 1.27082 D79 1.77939 -0.00005 0.00000 -0.00520 -0.00520 1.77420 D80 -0.41230 -0.00004 0.00000 -0.00484 -0.00484 -0.41714 D81 -2.48434 -0.00004 0.00000 -0.00493 -0.00493 -2.48927 D82 0.44628 0.00004 0.00000 0.00502 0.00501 0.45130 D83 -1.27606 -0.00002 0.00000 0.00501 0.00501 -1.27104 D84 1.90751 0.00008 0.00000 0.00186 0.00186 1.90937 D85 -0.09953 0.00005 0.00000 0.00031 0.00031 -0.09922 D86 -2.69908 0.00005 0.00000 0.00315 0.00315 -2.69592 D87 2.59173 0.00001 0.00000 0.00196 0.00196 2.59368 D88 -2.59175 -0.00001 0.00000 -0.00192 -0.00191 -2.59366 D89 -1.57956 -0.00001 0.00000 0.00218 0.00218 -1.57738 D90 -0.47985 -0.00003 0.00000 -0.00170 -0.00169 -0.48154 D91 0.47985 0.00003 0.00000 0.00166 0.00166 0.48151 D92 1.57957 0.00002 0.00000 -0.00221 -0.00221 1.57736 D93 1.92794 -0.00007 0.00000 -0.00082 -0.00082 1.92712 D94 -2.24089 -0.00002 0.00000 -0.00034 -0.00034 -2.24123 D95 -0.15940 0.00006 0.00000 0.00073 0.00073 -0.15867 D96 -1.92799 0.00007 0.00000 0.00097 0.00097 -1.92702 D97 2.24085 0.00002 0.00000 0.00044 0.00044 2.24129 D98 0.15935 -0.00006 0.00000 -0.00061 -0.00061 0.15874 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009830 0.001800 NO RMS Displacement 0.001863 0.001200 NO Predicted change in Energy=-2.785057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119027 -0.702873 -0.657349 2 6 0 -1.176999 -1.364489 0.115478 3 6 0 -1.175970 1.364790 0.117291 4 6 0 -2.118575 0.704917 -0.656378 5 1 0 -2.684860 -1.242597 -1.414273 6 1 0 -2.684053 1.246057 -1.412552 7 6 0 0.739938 -0.694055 -0.999295 8 1 0 0.460179 -1.343401 -1.812075 9 1 0 -1.073941 2.445078 0.024248 10 1 0 -1.075578 -2.444693 0.020826 11 6 0 -0.728273 0.778181 1.440602 12 1 0 0.255070 1.182287 1.704987 13 1 0 -1.416633 1.140748 2.216641 14 6 0 -0.728693 -0.780013 1.439501 15 1 0 0.254495 -1.185030 1.703094 16 1 0 -1.417055 -1.143299 2.215208 17 6 0 0.740162 0.695135 -0.998214 18 1 0 0.460995 1.345706 -1.810234 19 6 0 2.430307 -0.000846 0.336094 20 1 0 2.261582 -0.001632 1.421711 21 1 0 3.507354 -0.000955 0.122581 22 8 0 1.822493 -1.148128 -0.249652 23 8 0 1.823036 1.147574 -0.247946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386511 0.000000 3 C 2.400969 2.729279 0.000000 4 C 1.407790 2.400993 1.386543 0.000000 5 H 1.088303 2.151427 3.379483 2.165154 0.000000 6 H 2.165159 3.379503 2.151472 1.088300 2.488655 7 C 2.879355 2.316646 3.025939 3.200908 3.493186 8 H 2.897580 2.529082 3.705905 3.490159 3.171699 9 H 3.386203 3.812053 1.089078 2.140718 4.273564 10 H 2.140712 1.089076 3.812026 3.386221 2.468670 11 C 2.920465 2.558973 1.515155 2.517069 4.007753 12 H 3.843279 3.326173 2.145218 3.382029 4.924737 13 H 3.485988 3.278494 2.124943 2.989466 4.524629 14 C 2.517094 1.515133 2.558999 2.920531 3.490645 15 H 3.381978 2.145206 3.326046 3.843237 4.284986 16 H 2.989703 2.124951 3.278702 3.486264 3.845818 17 C 3.200871 3.026197 2.316106 2.879118 3.957106 18 H 3.490319 3.706285 2.528907 2.897615 4.092982 19 C 4.709163 3.862752 3.862392 4.709080 5.547132 20 H 4.899384 3.922686 3.922420 4.899331 5.835245 21 H 5.723385 4.878774 4.878402 5.723295 6.499778 22 O 3.987486 3.029370 3.929399 4.373924 4.656339 23 O 4.373971 3.929726 3.028963 3.987363 5.233963 6 7 8 9 10 6 H 0.000000 7 C 3.957087 0.000000 8 H 4.092812 1.077278 0.000000 9 H 2.468706 3.767221 4.480868 0.000000 10 H 4.273570 2.720566 2.632664 4.889773 0.000000 11 C 3.490626 3.205655 4.061211 2.214519 3.538827 12 H 4.285039 3.326995 4.334846 2.487126 4.214499 13 H 3.845579 4.284804 5.091558 2.573966 4.218211 14 C 4.007818 2.848156 3.507645 3.538835 2.214527 15 H 4.924683 2.789197 3.524741 4.214374 2.487141 16 H 4.524925 3.897111 4.447814 4.218351 2.574013 17 C 3.492913 1.389190 2.212779 2.720055 3.767476 18 H 3.171657 2.212703 2.689108 2.632484 4.481179 19 C 5.547001 2.262996 3.209127 4.284804 4.285209 20 H 5.835159 2.942128 3.937356 4.366349 4.366653 21 H 6.499631 3.065548 3.851018 5.194325 5.194755 22 O 5.233872 1.392864 2.082114 4.623362 3.186386 23 O 4.656164 2.264779 3.241734 3.185920 4.623698 11 12 13 14 15 11 C 0.000000 12 H 1.095521 0.000000 13 H 1.098877 1.748745 0.000000 14 C 1.558194 2.211084 2.183238 0.000000 15 H 2.211093 2.367317 2.909577 1.095527 0.000000 16 H 2.183236 2.909412 2.284047 1.098881 1.748738 17 C 2.847985 2.789251 3.896874 3.205628 3.326854 18 H 3.507760 3.525038 4.447833 4.061381 4.334829 19 C 3.435615 2.829368 4.431551 3.435679 2.829336 20 H 3.089935 2.346912 3.932710 3.089974 2.346914 21 H 4.503862 3.805446 5.471218 4.503921 3.805410 22 O 3.615803 3.421733 4.670491 3.081768 2.504635 23 O 3.081692 2.504729 4.070589 3.615853 3.421683 16 17 18 19 20 16 H 0.000000 17 C 4.284799 0.000000 18 H 5.091798 1.077290 0.000000 19 C 4.431531 2.263042 3.209068 0.000000 20 H 3.932609 2.942149 3.937373 1.098650 0.000000 21 H 5.471183 3.065628 3.850919 1.098006 1.799913 22 O 4.070654 2.264818 3.241651 1.424357 2.073814 23 O 4.670484 1.392918 2.082104 1.424341 2.073825 21 22 23 21 H 0.000000 22 O 2.072033 0.000000 23 O 2.072036 2.295702 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 -2.110274 -0.703633 -0.725879 2 6 0 -1.194512 -1.364650 0.078391 3 6 0 -1.194054 1.364629 0.078785 4 6 0 -2.110118 0.704157 -0.725642 5 1 0 -2.650361 -1.243871 -1.501026 6 1 0 -2.650077 1.244784 -1.500603 7 6 0 0.758530 -0.694410 -0.971967 8 1 0 0.506247 -1.344241 -1.793307 9 1 0 -1.089171 2.444889 -0.011366 10 1 0 -1.089779 -2.444883 -0.012238 11 6 0 -0.790782 0.778807 1.416649 12 1 0 0.183088 1.183254 1.713577 13 1 0 -1.504793 1.141641 2.169025 14 6 0 -0.790873 -0.779387 1.416364 15 1 0 0.183019 -1.184064 1.712926 16 1 0 -1.504740 -1.142406 2.168794 17 6 0 0.758458 0.694780 -0.971618 18 1 0 0.506499 1.344867 -1.792871 19 6 0 2.403136 -0.000153 0.418872 20 1 0 2.198177 -0.000403 1.498234 21 1 0 3.486725 -0.000154 0.241520 22 8 0 1.815478 -1.147867 -0.186276 23 8 0 1.815535 1.147835 -0.185774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100656 1.0129560 0.9488524 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 650.5601446535 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:\3rd Year\Computational_Transition_States\Exercise 2\exo_full_molecule_B3LYP_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 0.000345 0.000025 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668685 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027319 -0.000052027 0.000002792 2 6 -0.000096223 0.000008639 0.000021597 3 6 -0.000111910 -0.000011827 0.000024816 4 6 0.000039147 0.000053681 0.000006932 5 1 -0.000005052 -0.000004199 0.000008333 6 1 -0.000004672 0.000004647 0.000007824 7 6 0.000043055 0.000130012 -0.000030760 8 1 -0.000020761 -0.000017934 0.000029533 9 1 0.000030235 -0.000006153 -0.000015113 10 1 0.000026319 0.000005487 -0.000013133 11 6 0.000006529 0.000002773 -0.000038441 12 1 -0.000002131 -0.000010148 0.000047676 13 1 -0.000012343 0.000000543 -0.000006240 14 6 0.000006096 -0.000001835 -0.000033085 15 1 -0.000004434 0.000010310 0.000045883 16 1 -0.000011744 -0.000000145 -0.000006483 17 6 0.000065214 -0.000132316 -0.000038290 18 1 -0.000025763 0.000017745 0.000034084 19 6 0.000095562 0.000000972 -0.000003029 20 1 -0.000016730 0.000000265 0.000010708 21 1 -0.000003111 0.000000834 -0.000014812 22 8 -0.000010669 -0.000069730 -0.000021487 23 8 -0.000013935 0.000070407 -0.000019307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132316 RMS 0.000039630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049994 RMS 0.000012938 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 0.00053 0.00103 0.00209 0.00370 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 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 0.05478 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09330 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15476 0.16190 Eigenvalues --- 0.16905 0.18891 0.23025 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 0.38801 0.38923 Eigenvalues --- 0.40704 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R4 R10 D58 D60 D63 1 -0.56853 -0.56482 0.17015 -0.16831 -0.14681 D86 R13 D56 D54 D3 1 0.14509 0.13204 0.11908 -0.11657 0.10529 RFO step: Lambda0=2.269374206D-07 Lambda=-1.03165680D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125047 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62013 -0.00004 0.00000 0.00034 0.00034 2.62047 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R3 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R4 4.37783 0.00004 0.00000 -0.00437 -0.00437 4.37345 R5 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R6 2.86319 -0.00001 0.00000 0.00006 0.00006 2.86325 R7 2.62019 -0.00004 0.00000 0.00001 0.00001 2.62020 R8 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R9 2.86323 -0.00001 0.00000 -0.00018 -0.00018 2.86305 R10 4.37681 0.00004 0.00000 0.00108 0.00108 4.37788 R11 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R12 2.03576 -0.00001 0.00000 0.00004 0.00004 2.03580 R13 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R14 2.63213 0.00002 0.00000 0.00034 0.00034 2.63247 R15 2.07023 0.00002 0.00000 0.00006 0.00006 2.07029 R16 2.07658 0.00000 0.00000 0.00005 0.00005 2.07662 R17 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R18 4.43502 0.00001 0.00000 0.00880 0.00880 4.44382 R19 2.07025 0.00002 0.00000 0.00000 0.00000 2.07024 R20 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 R21 4.43502 0.00002 0.00000 0.00899 0.00899 4.44402 R22 2.03578 -0.00001 0.00000 -0.00009 -0.00009 2.03569 R23 2.63223 0.00002 0.00000 -0.00024 -0.00024 2.63199 R24 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 R25 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07493 R26 2.69165 0.00004 0.00000 0.00024 0.00024 2.69189 R27 2.69161 0.00003 0.00000 0.00043 0.00043 2.69204 A1 2.06755 -0.00001 0.00000 -0.00032 -0.00032 2.06724 A2 2.09933 0.00000 0.00000 0.00013 0.00013 2.09946 A3 2.09045 0.00001 0.00000 0.00012 0.00012 2.09056 A4 1.72732 0.00000 0.00000 0.00049 0.00049 1.72781 A5 2.08073 0.00000 0.00000 0.00004 0.00004 2.08078 A6 2.09906 0.00000 0.00000 -0.00062 -0.00062 2.09844 A7 1.73976 -0.00001 0.00000 -0.00048 -0.00048 1.73929 A8 1.63487 0.00000 0.00000 0.00152 0.00152 1.63639 A9 2.01641 0.00000 0.00000 -0.00010 -0.00010 2.01631 A10 2.08070 0.00000 0.00000 0.00024 0.00024 2.08094 A11 2.09897 0.00000 0.00000 -0.00005 -0.00005 2.09892 A12 1.72752 0.00000 0.00000 -0.00060 -0.00060 1.72692 A13 2.01636 0.00000 0.00000 0.00016 0.00016 2.01652 A14 1.73974 -0.00001 0.00000 -0.00050 -0.00050 1.73924 A15 1.63510 0.00000 0.00000 0.00031 0.00031 1.63540 A16 2.06748 0.00000 0.00000 0.00009 0.00009 2.06757 A17 2.09046 0.00000 0.00000 0.00005 0.00005 2.09051 A18 2.09936 0.00000 0.00000 -0.00005 -0.00005 2.09931 A19 1.54452 -0.00002 0.00000 0.00038 0.00038 1.54490 A20 1.86414 0.00000 0.00000 0.00066 0.00066 1.86481 A21 1.86480 0.00000 0.00000 0.00087 0.00087 1.86567 A22 2.21855 0.00001 0.00000 -0.00048 -0.00048 2.21807 A23 1.99478 -0.00002 0.00000 -0.00049 -0.00049 1.99429 A24 1.90229 0.00002 0.00000 -0.00020 -0.00020 1.90209 A25 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A26 1.87964 -0.00001 0.00000 -0.00015 -0.00015 1.87949 A27 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A28 1.84433 0.00000 0.00000 -0.00014 -0.00014 1.84419 A29 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A30 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A31 2.15580 0.00001 0.00000 0.00024 0.00023 2.15604 A32 1.96758 0.00000 0.00000 -0.00002 -0.00002 1.96756 A33 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A34 1.87967 -0.00001 0.00000 -0.00036 -0.00036 1.87931 A35 1.94904 -0.00001 0.00000 -0.00016 -0.00017 1.94887 A36 1.90738 0.00000 0.00000 -0.00009 -0.00009 1.90729 A37 1.84431 0.00000 0.00000 -0.00001 -0.00001 1.84430 A38 2.15585 0.00001 0.00000 -0.00011 -0.00011 2.15574 A39 1.86437 0.00000 0.00000 -0.00055 -0.00055 1.86382 A40 1.54484 -0.00002 0.00000 -0.00140 -0.00140 1.54343 A41 1.86484 0.00000 0.00000 0.00058 0.00058 1.86542 A42 2.21839 0.00001 0.00000 0.00043 0.00043 2.21882 A43 1.90219 0.00002 0.00000 0.00039 0.00039 1.90257 A44 1.99468 -0.00002 0.00000 0.00009 0.00009 1.99477 A45 1.92068 0.00002 0.00000 0.00021 0.00021 1.92090 A46 1.91797 -0.00001 0.00000 0.00000 0.00000 1.91797 A47 1.91801 -0.00001 0.00000 -0.00018 -0.00018 1.91782 A48 1.91616 0.00000 0.00000 0.00005 0.00005 1.91621 A49 1.91618 0.00000 0.00000 -0.00009 -0.00009 1.91609 A50 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A51 1.05725 -0.00001 0.00000 -0.00250 -0.00250 1.05475 A52 1.82369 0.00001 0.00000 -0.00037 -0.00037 1.82333 A53 1.82365 0.00001 0.00000 -0.00008 -0.00009 1.82357 A54 1.86545 -0.00001 0.00000 0.00006 0.00007 1.86551 A55 1.86546 -0.00002 0.00000 -0.00004 -0.00004 1.86542 D1 -1.13874 0.00000 0.00000 -0.00016 -0.00016 -1.13890 D2 -2.99680 0.00001 0.00000 0.00009 0.00009 -2.99671 D3 0.60000 0.00000 0.00000 0.00178 0.00178 0.60178 D4 1.76003 0.00000 0.00000 -0.00046 -0.00046 1.75957 D5 -0.09802 0.00001 0.00000 -0.00021 -0.00021 -0.09824 D6 -2.78442 0.00000 0.00000 0.00148 0.00148 -2.78294 D7 0.00012 0.00000 0.00000 -0.00072 -0.00072 -0.00060 D8 2.90004 0.00000 0.00000 -0.00030 -0.00030 2.89974 D9 -2.89992 0.00000 0.00000 -0.00043 -0.00043 -2.90034 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25651 0.00000 0.00000 0.00049 0.00049 -1.25602 D12 0.98635 0.00000 0.00000 0.00026 0.00026 0.98661 D13 3.02020 0.00002 0.00000 0.00078 0.00078 3.02098 D14 0.87079 -0.00001 0.00000 0.00054 0.00054 0.87134 D15 3.11365 0.00000 0.00000 0.00031 0.00031 3.11396 D16 -1.13569 0.00002 0.00000 0.00083 0.00083 -1.13485 D17 2.90733 0.00000 0.00000 0.00070 0.00070 2.90803 D18 -1.13300 0.00000 0.00000 0.00047 0.00047 -1.13253 D19 0.90085 0.00002 0.00000 0.00099 0.00100 0.90184 D20 -0.56825 0.00000 0.00000 -0.00208 -0.00208 -0.57033 D21 -2.74888 0.00000 0.00000 -0.00233 -0.00233 -2.75121 D22 1.53724 0.00000 0.00000 -0.00245 -0.00245 1.53478 D23 1.22262 0.00000 0.00000 -0.00070 -0.00070 1.22192 D24 -0.95801 0.00000 0.00000 -0.00095 -0.00095 -0.95896 D25 -2.95507 0.00000 0.00000 -0.00107 -0.00107 -2.95615 D26 3.01256 -0.00001 0.00000 -0.00049 -0.00049 3.01207 D27 0.83193 -0.00001 0.00000 -0.00074 -0.00074 0.83120 D28 -1.16514 -0.00001 0.00000 -0.00086 -0.00086 -1.16600 D29 2.99696 -0.00001 0.00000 -0.00102 -0.00102 2.99594 D30 0.09832 -0.00001 0.00000 -0.00146 -0.00146 0.09686 D31 -0.60029 0.00000 0.00000 -0.00011 -0.00011 -0.60040 D32 2.78425 0.00000 0.00000 -0.00055 -0.00055 2.78371 D33 1.13881 0.00000 0.00000 -0.00013 -0.00013 1.13869 D34 -1.75983 0.00000 0.00000 -0.00057 -0.00057 -1.76040 D35 2.74930 0.00000 0.00000 -0.00003 -0.00003 2.74927 D36 -1.53681 0.00000 0.00000 0.00005 0.00005 -1.53677 D37 0.56867 0.00000 0.00000 -0.00027 -0.00027 0.56840 D38 -0.83195 0.00001 0.00000 0.00087 0.00087 -0.83108 D39 1.16512 0.00001 0.00000 0.00095 0.00095 1.16607 D40 -3.01258 0.00001 0.00000 0.00063 0.00063 -3.01195 D41 0.95807 0.00000 0.00000 0.00050 0.00050 0.95857 D42 2.95515 0.00000 0.00000 0.00057 0.00057 2.95572 D43 -1.22256 0.00000 0.00000 0.00025 0.00026 -1.22230 D44 -0.98640 0.00000 0.00000 -0.00001 -0.00001 -0.98640 D45 1.25645 0.00000 0.00000 -0.00017 -0.00017 1.25628 D46 -3.02026 -0.00002 0.00000 -0.00047 -0.00047 -3.02072 D47 -3.11372 0.00000 0.00000 0.00006 0.00006 -3.11366 D48 -0.87087 0.00001 0.00000 -0.00011 -0.00011 -0.87098 D49 1.13561 -0.00002 0.00000 -0.00040 -0.00040 1.13521 D50 1.13293 0.00000 0.00000 -0.00009 -0.00009 1.13284 D51 -2.90740 0.00001 0.00000 -0.00026 -0.00026 -2.90766 D52 -0.90092 -0.00002 0.00000 -0.00055 -0.00055 -0.90148 D53 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D54 -1.76670 0.00002 0.00000 0.00207 0.00207 -1.76463 D55 2.00891 0.00001 0.00000 0.00052 0.00052 2.00943 D56 1.76619 -0.00002 0.00000 0.00078 0.00078 1.76697 D57 -0.00052 0.00000 0.00000 0.00291 0.00291 0.00239 D58 -2.50809 -0.00001 0.00000 0.00136 0.00136 -2.50673 D59 -2.00877 -0.00001 0.00000 -0.00133 -0.00133 -2.01010 D60 2.50770 0.00002 0.00000 0.00081 0.00081 2.50851 D61 0.00013 0.00000 0.00000 -0.00074 -0.00074 -0.00062 D62 -1.90934 -0.00001 0.00000 -0.00126 -0.00126 -1.91060 D63 2.69630 0.00002 0.00000 -0.00195 -0.00195 2.69435 D64 0.09902 0.00000 0.00000 -0.00013 -0.00013 0.09889 D65 -1.77385 0.00001 0.00000 0.00241 0.00241 -1.77145 D66 2.48964 0.00001 0.00000 0.00235 0.00235 2.49199 D67 0.41749 0.00001 0.00000 0.00266 0.00266 0.42015 D68 -0.00023 0.00000 0.00000 0.00127 0.00127 0.00104 D69 2.15922 0.00001 0.00000 0.00196 0.00196 2.16118 D70 -2.08978 0.00001 0.00000 0.00180 0.00180 -2.08798 D71 -2.15967 -0.00001 0.00000 0.00061 0.00060 -2.15907 D72 -0.00022 0.00000 0.00000 0.00130 0.00130 0.00108 D73 2.03396 0.00000 0.00000 0.00114 0.00114 2.03510 D74 2.08930 -0.00001 0.00000 0.00093 0.00093 2.09023 D75 -2.03444 0.00000 0.00000 0.00163 0.00163 -2.03281 D76 -0.00025 0.00000 0.00000 0.00146 0.00146 0.00121 D77 -0.45145 -0.00001 0.00000 -0.00322 -0.00322 -0.45468 D78 1.27082 -0.00001 0.00000 -0.00357 -0.00357 1.26725 D79 1.77420 -0.00001 0.00000 -0.00432 -0.00432 1.76988 D80 -0.41714 -0.00001 0.00000 -0.00464 -0.00464 -0.42178 D81 -2.48927 -0.00001 0.00000 -0.00443 -0.00443 -2.49370 D82 0.45130 0.00001 0.00000 0.00410 0.00410 0.45540 D83 -1.27104 0.00001 0.00000 0.00492 0.00492 -1.26612 D84 1.90937 0.00001 0.00000 0.00117 0.00117 1.91053 D85 -0.09922 0.00000 0.00000 0.00131 0.00131 -0.09791 D86 -2.69592 -0.00002 0.00000 -0.00014 -0.00014 -2.69606 D87 2.59368 0.00000 0.00000 0.00123 0.00123 2.59491 D88 -2.59366 0.00000 0.00000 -0.00146 -0.00146 -2.59511 D89 -1.57738 0.00001 0.00000 0.00143 0.00143 -1.57596 D90 -0.48154 0.00001 0.00000 -0.00126 -0.00126 -0.48280 D91 0.48151 -0.00001 0.00000 0.00132 0.00132 0.48284 D92 1.57736 -0.00001 0.00000 -0.00136 -0.00136 1.57600 D93 1.92712 -0.00002 0.00000 0.00072 0.00072 1.92783 D94 -2.24123 0.00000 0.00000 0.00101 0.00101 -2.24022 D95 -0.15867 0.00000 0.00000 0.00093 0.00093 -0.15773 D96 -1.92702 0.00002 0.00000 -0.00129 -0.00129 -1.92831 D97 2.24129 0.00000 0.00000 -0.00137 -0.00137 2.23992 D98 0.15874 0.00000 0.00000 -0.00139 -0.00139 0.15735 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006757 0.001800 NO RMS Displacement 0.001250 0.001200 NO Predicted change in Energy=-4.023567D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118405 -0.702918 -0.657708 2 6 0 -1.175791 -1.364105 0.115096 3 6 0 -1.176357 1.364950 0.117726 4 6 0 -2.118321 0.704839 -0.656529 5 1 0 -2.683958 -1.242783 -1.414725 6 1 0 -2.683828 1.245997 -1.412676 7 6 0 0.739312 -0.694317 -0.998412 8 1 0 0.459815 -1.343361 -1.811554 9 1 0 -1.073779 2.445142 0.024325 10 1 0 -1.073749 -2.444249 0.020457 11 6 0 -0.729379 0.778412 1.441204 12 1 0 0.253738 1.182357 1.706806 13 1 0 -1.418445 1.140822 2.216725 14 6 0 -0.729833 -0.779746 1.440002 15 1 0 0.252751 -1.184631 1.706034 16 1 0 -1.420027 -1.142972 2.214108 17 6 0 0.740330 0.694897 -0.997768 18 1 0 0.460015 1.345713 -1.809134 19 6 0 2.431914 -0.001228 0.334718 20 1 0 2.265158 -0.001780 1.420645 21 1 0 3.508523 -0.001425 0.119022 22 8 0 1.822711 -1.148574 -0.249770 23 8 0 1.823559 1.147418 -0.248298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386692 0.000000 3 C 2.401006 2.729055 0.000000 4 C 1.407758 2.400895 1.386548 0.000000 5 H 1.088292 2.151660 3.379577 2.165187 0.000000 6 H 2.165168 3.379482 2.151453 1.088306 2.488781 7 C 2.877968 2.314332 3.025910 3.200091 3.491834 8 H 2.896333 2.527373 3.705958 3.489410 3.170315 9 H 3.386251 3.811693 1.089065 2.140861 4.273679 10 H 2.140898 1.089073 3.811821 3.386177 2.469016 11 C 2.920473 2.558949 1.515061 2.516954 4.007735 12 H 3.843468 3.325892 2.145620 3.382313 4.924969 13 H 3.485927 3.278777 2.124767 2.989230 4.524436 14 C 2.516827 1.515166 2.558811 2.920160 3.490340 15 H 3.382559 2.145699 3.326474 3.843668 4.285648 16 H 2.988093 2.124712 3.277783 3.484620 3.843945 17 C 3.200297 3.024810 2.316676 2.878963 3.956540 18 H 3.488685 3.704272 2.528017 2.896038 4.091508 19 C 4.709850 3.862797 3.864343 4.710174 5.547446 20 H 4.901711 3.924349 3.925502 4.901923 5.837222 21 H 5.723436 4.878494 4.880069 5.723780 6.499244 22 O 3.987157 3.028299 3.930300 4.374051 4.655756 23 O 4.373837 3.928855 3.029982 3.987599 5.233672 6 7 8 9 10 6 H 0.000000 7 C 3.956554 0.000000 8 H 4.092233 1.077300 0.000000 9 H 2.468842 3.766894 4.480527 0.000000 10 H 4.273657 2.718004 2.630596 4.889393 0.000000 11 C 3.490436 3.205887 4.061593 2.214531 3.538736 12 H 4.285384 3.328046 4.335963 2.487502 4.214055 13 H 3.845102 4.284945 5.091763 2.574230 4.218428 14 C 4.007431 2.848078 3.507925 3.538692 2.214488 15 H 4.925221 2.791269 3.527250 4.214627 2.487451 16 H 4.523044 3.896707 4.447461 4.217772 2.573972 17 C 3.492953 1.389215 2.212563 2.720115 3.765887 18 H 3.170311 2.212916 2.689076 2.631129 4.479246 19 C 5.547952 2.263297 3.208891 4.286135 4.284482 20 H 5.837561 2.942729 3.937793 4.368711 4.367434 21 H 6.499798 3.065500 3.850005 5.195397 5.193681 22 O 5.234044 1.393043 2.081970 4.623806 3.184537 23 O 4.656397 2.265007 3.241535 3.186374 4.622413 11 12 13 14 15 11 C 0.000000 12 H 1.095553 0.000000 13 H 1.098902 1.748696 0.000000 14 C 1.558158 2.210982 2.183132 0.000000 15 H 2.210939 2.366988 2.908854 1.095526 0.000000 16 H 2.183137 2.909639 2.283796 1.098882 1.748732 17 C 2.848790 2.790898 3.897707 3.206037 3.328800 18 H 3.507305 3.525772 4.447261 4.060812 4.336128 19 C 3.438884 2.833363 4.435255 3.438660 2.833673 20 H 3.094572 2.351569 3.938047 3.094442 2.351673 21 H 4.507341 3.809989 5.475408 4.507153 3.810332 22 O 3.617434 3.423901 4.672261 3.083317 2.508235 23 O 3.083517 2.507586 4.072710 3.617199 3.424223 16 17 18 19 20 16 H 0.000000 17 C 4.284980 0.000000 18 H 5.090637 1.077243 0.000000 19 C 4.435441 2.263088 3.209164 0.000000 20 H 3.938590 2.942648 3.937733 1.098656 0.000000 21 H 5.475685 3.065122 3.850450 1.098003 1.800049 22 O 4.072601 2.264826 3.241917 1.424485 2.073929 23 O 4.672278 1.392791 2.082014 1.424567 2.073893 21 22 23 21 H 0.000000 22 O 2.072178 0.000000 23 O 2.072165 2.295993 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 -2.109252 -0.705011 -0.726297 2 6 0 -1.193027 -1.364480 0.079027 3 6 0 -1.194982 1.364575 0.077294 4 6 0 -2.109879 0.702746 -0.727356 5 1 0 -2.648594 -1.246366 -1.501168 6 1 0 -2.649720 1.242414 -1.503075 7 6 0 0.758357 -0.695430 -0.970072 8 1 0 0.506859 -1.345902 -1.791176 9 1 0 -1.089816 2.444673 -0.014299 10 1 0 -1.087325 -2.444717 -0.010385 11 6 0 -0.792789 0.780357 1.416078 12 1 0 0.180580 1.185241 1.714167 13 1 0 -1.507888 1.143622 2.167248 14 6 0 -0.792458 -0.777800 1.417339 15 1 0 0.180748 -1.181745 1.717128 16 1 0 -1.508292 -1.140173 2.168212 17 6 0 0.758691 0.693784 -0.971604 18 1 0 0.505696 1.343173 -1.793029 19 6 0 2.404524 0.000654 0.418493 20 1 0 2.201099 0.001722 1.498151 21 1 0 3.487818 0.000688 0.239369 22 8 0 1.816006 -1.147934 -0.184458 23 8 0 1.815709 1.148058 -0.186611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100575 1.0126822 0.9486159 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 650.5210781974 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:\3rd Year\Computational_Transition_States\Exercise 2\exo_full_molecule_B3LYP_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000540 0.000193 -0.000126 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668896 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028528 0.000006733 0.000003143 2 6 -0.000025611 0.000018383 0.000008788 3 6 0.000047876 0.000000703 -0.000010727 4 6 -0.000031762 -0.000015842 -0.000011068 5 1 0.000001414 -0.000000181 -0.000002387 6 1 -0.000001149 -0.000001884 0.000000445 7 6 0.000052178 -0.000025025 -0.000004016 8 1 -0.000010819 -0.000002633 0.000010332 9 1 -0.000012396 0.000002148 0.000001979 10 1 0.000007898 0.000001597 -0.000010407 11 6 -0.000007483 0.000003112 0.000023644 12 1 0.000004465 0.000004747 -0.000013292 13 1 0.000004154 -0.000002345 0.000000019 14 6 -0.000005812 -0.000008447 0.000000015 15 1 0.000015249 -0.000006423 -0.000006422 16 1 0.000002781 0.000000831 0.000002402 17 6 -0.000055455 0.000033288 0.000031983 18 1 0.000015392 0.000002484 -0.000012579 19 6 -0.000044741 -0.000003726 -0.000039352 20 1 -0.000011405 0.000000069 -0.000002260 21 1 -0.000000997 -0.000003990 -0.000003692 22 8 0.000002571 0.000050098 0.000020854 23 8 0.000025124 -0.000053696 0.000012598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055455 RMS 0.000019758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047074 RMS 0.000007103 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 --- -0.03924 0.00062 0.00119 0.00211 0.00368 Eigenvalues --- 0.00512 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01795 0.01978 0.02291 0.02353 0.02510 Eigenvalues --- 0.02900 0.03108 0.03312 0.03320 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12151 0.12714 0.15478 0.16200 Eigenvalues --- 0.16906 0.18892 0.23008 0.23904 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32065 0.33288 0.33982 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38923 Eigenvalues --- 0.40707 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R4 R10 D58 D60 D63 1 -0.56887 -0.56119 0.17311 -0.17009 -0.14974 D86 R13 D56 D54 D3 1 0.14684 0.13148 0.11769 -0.11397 0.10685 RFO step: Lambda0=9.803841069D-09 Lambda=-3.34160321D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070856 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62047 -0.00001 0.00000 -0.00034 -0.00034 2.62013 R2 2.66028 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R4 4.37345 -0.00001 0.00000 0.00513 0.00513 4.37858 R5 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R6 2.86325 -0.00001 0.00000 -0.00022 -0.00022 2.86302 R7 2.62020 0.00002 0.00000 0.00030 0.00030 2.62049 R8 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R9 2.86305 0.00001 0.00000 0.00023 0.00023 2.86328 R10 4.37788 -0.00001 0.00000 -0.00492 -0.00492 4.37296 R11 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R12 2.03580 0.00000 0.00000 -0.00013 -0.00013 2.03567 R13 2.62524 0.00000 0.00000 0.00000 0.00000 2.62523 R14 2.63247 -0.00002 0.00000 -0.00058 -0.00058 2.63189 R15 2.07029 0.00000 0.00000 -0.00004 -0.00004 2.07025 R16 2.07662 0.00000 0.00000 -0.00005 -0.00005 2.07658 R17 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R18 4.44382 0.00000 0.00000 0.00090 0.00090 4.44472 R19 2.07024 0.00000 0.00000 0.00008 0.00008 2.07032 R20 2.07659 0.00000 0.00000 0.00004 0.00004 2.07663 R21 4.44402 -0.00001 0.00000 0.00066 0.00066 4.44468 R22 2.03569 0.00001 0.00000 0.00012 0.00012 2.03582 R23 2.63199 -0.00001 0.00000 0.00052 0.00052 2.63251 R24 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07615 R25 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R26 2.69189 -0.00005 0.00000 0.00005 0.00005 2.69194 R27 2.69204 -0.00004 0.00000 -0.00030 -0.00030 2.69174 A1 2.06724 0.00001 0.00000 0.00038 0.00038 2.06761 A2 2.09946 0.00000 0.00000 -0.00017 -0.00017 2.09929 A3 2.09056 0.00000 0.00000 -0.00006 -0.00006 2.09051 A4 1.72781 0.00000 0.00000 -0.00105 -0.00105 1.72676 A5 2.08078 0.00000 0.00000 0.00017 0.00017 2.08095 A6 2.09844 0.00001 0.00000 0.00058 0.00058 2.09902 A7 1.73929 -0.00001 0.00000 -0.00013 -0.00013 1.73916 A8 1.63639 0.00000 0.00000 -0.00111 -0.00111 1.63528 A9 2.01631 0.00000 0.00000 0.00027 0.00027 2.01658 A10 2.08094 0.00000 0.00000 -0.00022 -0.00022 2.08072 A11 2.09892 0.00000 0.00000 -0.00048 -0.00048 2.09844 A12 1.72692 0.00000 0.00000 0.00097 0.00098 1.72790 A13 2.01652 0.00000 0.00000 -0.00023 -0.00023 2.01630 A14 1.73924 0.00000 0.00000 0.00002 0.00002 1.73927 A15 1.63540 0.00000 0.00000 0.00107 0.00107 1.63648 A16 2.06757 -0.00001 0.00000 -0.00038 -0.00038 2.06719 A17 2.09051 0.00000 0.00000 0.00006 0.00006 2.09057 A18 2.09931 0.00001 0.00000 0.00016 0.00016 2.09948 A19 1.54490 -0.00001 0.00000 -0.00176 -0.00176 1.54314 A20 1.86481 0.00000 0.00000 -0.00114 -0.00114 1.86366 A21 1.86567 0.00001 0.00000 -0.00030 -0.00030 1.86537 A22 2.21807 0.00000 0.00000 0.00093 0.00092 2.21899 A23 1.99429 0.00000 0.00000 0.00056 0.00056 1.99485 A24 1.90209 0.00000 0.00000 0.00053 0.00053 1.90263 A25 1.91111 -0.00001 0.00000 -0.00001 -0.00001 1.91110 A26 1.87949 0.00000 0.00000 -0.00017 -0.00017 1.87932 A27 1.96750 0.00000 0.00000 0.00005 0.00005 1.96755 A28 1.84419 0.00000 0.00000 0.00012 0.00012 1.84432 A29 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A30 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A31 2.15604 -0.00001 0.00000 -0.00021 -0.00021 2.15582 A32 1.96756 0.00000 0.00000 -0.00008 -0.00008 1.96748 A33 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A34 1.87931 0.00000 0.00000 0.00020 0.00020 1.87951 A35 1.94887 0.00000 0.00000 0.00004 0.00004 1.94891 A36 1.90729 0.00000 0.00000 -0.00004 -0.00004 1.90725 A37 1.84430 0.00000 0.00000 -0.00013 -0.00013 1.84418 A38 2.15574 -0.00001 0.00000 0.00036 0.00036 2.15610 A39 1.86382 0.00000 0.00000 0.00112 0.00112 1.86494 A40 1.54343 0.00000 0.00000 0.00162 0.00162 1.54505 A41 1.86542 0.00001 0.00000 0.00029 0.00029 1.86571 A42 2.21882 0.00000 0.00000 -0.00078 -0.00078 2.21803 A43 1.90257 -0.00002 0.00000 -0.00058 -0.00058 1.90199 A44 1.99477 0.00001 0.00000 -0.00054 -0.00054 1.99423 A45 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A46 1.91797 0.00000 0.00000 -0.00019 -0.00019 1.91778 A47 1.91782 0.00000 0.00000 0.00016 0.00016 1.91798 A48 1.91621 0.00000 0.00000 -0.00013 -0.00013 1.91607 A49 1.91609 0.00000 0.00000 0.00014 0.00014 1.91623 A50 1.87432 0.00001 0.00000 0.00004 0.00004 1.87436 A51 1.05475 0.00001 0.00000 -0.00019 -0.00019 1.05457 A52 1.82333 0.00000 0.00000 0.00003 0.00003 1.82335 A53 1.82357 0.00000 0.00000 -0.00044 -0.00044 1.82312 A54 1.86551 0.00000 0.00000 -0.00007 -0.00007 1.86544 A55 1.86542 0.00001 0.00000 0.00014 0.00014 1.86556 D1 -1.13890 -0.00001 0.00000 0.00017 0.00017 -1.13873 D2 -2.99671 0.00000 0.00000 0.00093 0.00093 -2.99577 D3 0.60178 0.00000 0.00000 -0.00164 -0.00164 0.60014 D4 1.75957 0.00000 0.00000 0.00087 0.00087 1.76044 D5 -0.09824 0.00000 0.00000 0.00163 0.00163 -0.09661 D6 -2.78294 0.00000 0.00000 -0.00095 -0.00095 -2.78388 D7 -0.00060 0.00001 0.00000 0.00140 0.00140 0.00080 D8 2.89974 0.00000 0.00000 0.00070 0.00070 2.90044 D9 -2.90034 0.00000 0.00000 0.00072 0.00072 -2.89962 D10 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002 D11 -1.25602 0.00000 0.00000 -0.00029 -0.00029 -1.25631 D12 0.98661 0.00000 0.00000 -0.00019 -0.00019 0.98642 D13 3.02098 0.00000 0.00000 -0.00028 -0.00028 3.02070 D14 0.87134 0.00000 0.00000 -0.00047 -0.00047 0.87087 D15 3.11396 0.00000 0.00000 -0.00036 -0.00036 3.11360 D16 -1.13485 -0.00001 0.00000 -0.00045 -0.00045 -1.13530 D17 2.90803 -0.00001 0.00000 -0.00046 -0.00046 2.90757 D18 -1.13253 -0.00001 0.00000 -0.00035 -0.00035 -1.13288 D19 0.90184 -0.00001 0.00000 -0.00044 -0.00044 0.90140 D20 -0.57033 0.00000 0.00000 0.00219 0.00219 -0.56814 D21 -2.75121 0.00000 0.00000 0.00219 0.00219 -2.74902 D22 1.53478 0.00000 0.00000 0.00223 0.00223 1.53702 D23 1.22192 0.00000 0.00000 0.00040 0.00040 1.22232 D24 -0.95896 0.00000 0.00000 0.00040 0.00040 -0.95856 D25 -2.95615 0.00000 0.00000 0.00044 0.00044 -2.95571 D26 3.01207 0.00000 0.00000 -0.00026 -0.00026 3.01181 D27 0.83120 0.00000 0.00000 -0.00026 -0.00026 0.83094 D28 -1.16600 0.00000 0.00000 -0.00022 -0.00022 -1.16622 D29 2.99594 0.00000 0.00000 0.00082 0.00082 2.99676 D30 0.09686 0.00000 0.00000 0.00153 0.00153 0.09839 D31 -0.60040 0.00000 0.00000 -0.00150 -0.00150 -0.60190 D32 2.78371 0.00000 0.00000 -0.00079 -0.00079 2.78292 D33 1.13869 0.00000 0.00000 0.00025 0.00025 1.13894 D34 -1.76040 0.00000 0.00000 0.00096 0.00096 -1.75943 D35 2.74927 0.00000 0.00000 0.00206 0.00206 2.75132 D36 -1.53677 0.00000 0.00000 0.00211 0.00211 -1.53466 D37 0.56840 0.00000 0.00000 0.00206 0.00206 0.57046 D38 -0.83108 -0.00001 0.00000 -0.00018 -0.00018 -0.83126 D39 1.16607 0.00000 0.00000 -0.00013 -0.00013 1.16594 D40 -3.01195 0.00000 0.00000 -0.00018 -0.00018 -3.01212 D41 0.95857 0.00000 0.00000 0.00035 0.00035 0.95892 D42 2.95572 0.00000 0.00000 0.00040 0.00040 2.95612 D43 -1.22230 0.00000 0.00000 0.00035 0.00035 -1.22195 D44 -0.98640 0.00000 0.00000 -0.00023 -0.00023 -0.98664 D45 1.25628 0.00000 0.00000 -0.00024 -0.00024 1.25603 D46 -3.02072 0.00001 0.00000 -0.00025 -0.00025 -3.02098 D47 -3.11366 0.00000 0.00000 -0.00030 -0.00030 -3.11396 D48 -0.87098 0.00000 0.00000 -0.00031 -0.00031 -0.87129 D49 1.13521 0.00001 0.00000 -0.00032 -0.00032 1.13489 D50 1.13284 0.00000 0.00000 -0.00031 -0.00031 1.13253 D51 -2.90766 0.00000 0.00000 -0.00032 -0.00032 -2.90799 D52 -0.90148 0.00001 0.00000 -0.00034 -0.00034 -0.90181 D53 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D54 -1.76463 0.00000 0.00000 -0.00264 -0.00264 -1.76726 D55 2.00943 0.00001 0.00000 0.00074 0.00074 2.01017 D56 1.76697 -0.00001 0.00000 -0.00278 -0.00278 1.76419 D57 0.00239 -0.00001 0.00000 -0.00551 -0.00551 -0.00312 D58 -2.50673 0.00000 0.00000 -0.00214 -0.00214 -2.50887 D59 -2.01010 0.00000 0.00000 0.00078 0.00078 -2.00931 D60 2.50851 -0.00001 0.00000 -0.00195 -0.00195 2.50656 D61 -0.00062 0.00001 0.00000 0.00142 0.00142 0.00080 D62 -1.91060 0.00000 0.00000 -0.00012 -0.00012 -1.91071 D63 2.69435 0.00000 0.00000 0.00186 0.00186 2.69621 D64 0.09889 -0.00001 0.00000 -0.00134 -0.00134 0.09755 D65 -1.77145 0.00000 0.00000 0.00177 0.00177 -1.76967 D66 2.49199 0.00000 0.00000 0.00191 0.00191 2.49390 D67 0.42015 0.00000 0.00000 0.00182 0.00182 0.42197 D68 0.00104 0.00000 0.00000 -0.00227 -0.00227 -0.00123 D69 2.16118 -0.00001 0.00000 -0.00230 -0.00229 2.15889 D70 -2.08798 0.00000 0.00000 -0.00245 -0.00245 -2.09043 D71 -2.15907 0.00001 0.00000 -0.00228 -0.00228 -2.16134 D72 0.00108 0.00000 0.00000 -0.00230 -0.00230 -0.00123 D73 2.03510 0.00000 0.00000 -0.00246 -0.00246 2.03264 D74 2.09023 0.00000 0.00000 -0.00243 -0.00243 2.08780 D75 -2.03281 0.00000 0.00000 -0.00246 -0.00246 -2.03527 D76 0.00121 0.00000 0.00000 -0.00261 -0.00261 -0.00140 D77 -0.45468 0.00000 0.00000 -0.00081 -0.00081 -0.45549 D78 1.26725 0.00000 0.00000 -0.00138 -0.00138 1.26588 D79 1.76988 0.00000 0.00000 0.00164 0.00164 1.77152 D80 -0.42178 0.00000 0.00000 0.00170 0.00170 -0.42008 D81 -2.49370 0.00000 0.00000 0.00180 0.00180 -2.49189 D82 0.45540 0.00000 0.00000 -0.00075 -0.00075 0.45465 D83 -1.26612 0.00000 0.00000 -0.00098 -0.00098 -1.26711 D84 1.91053 0.00000 0.00000 0.00025 0.00025 1.91079 D85 -0.09791 0.00000 0.00000 -0.00092 -0.00092 -0.09883 D86 -2.69606 0.00001 0.00000 0.00207 0.00207 -2.69399 D87 2.59491 0.00000 0.00000 0.00036 0.00036 2.59527 D88 -2.59511 0.00001 0.00000 0.00010 0.00010 -2.59502 D89 -1.57596 -0.00001 0.00000 0.00006 0.00006 -1.57590 D90 -0.48280 0.00000 0.00000 -0.00020 -0.00020 -0.48300 D91 0.48284 0.00000 0.00000 0.00009 0.00009 0.48293 D92 1.57600 0.00001 0.00000 -0.00017 -0.00017 1.57583 D93 1.92783 0.00001 0.00000 0.00088 0.00088 1.92871 D94 -2.24022 0.00000 0.00000 0.00066 0.00066 -2.23956 D95 -0.15773 0.00000 0.00000 0.00077 0.00077 -0.15696 D96 -1.92831 0.00000 0.00000 0.00021 0.00021 -1.92809 D97 2.23992 0.00000 0.00000 0.00004 0.00004 2.23996 D98 0.15735 0.00000 0.00000 0.00010 0.00010 0.15745 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002880 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-1.621799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118714 -0.702813 -0.657578 2 6 0 -1.177315 -1.364594 0.115877 3 6 0 -1.174976 1.364446 0.117001 4 6 0 -2.118004 0.704942 -0.656758 5 1 0 -2.684448 -1.242572 -1.414559 6 1 0 -2.683180 1.246207 -1.413054 7 6 0 0.740071 -0.693844 -0.998763 8 1 0 0.459213 -1.343458 -1.810890 9 1 0 -1.072361 2.444674 0.023921 10 1 0 -1.075256 -2.444690 0.020821 11 6 0 -0.729470 0.777968 1.441141 12 1 0 0.253323 1.181933 1.707816 13 1 0 -1.419529 1.140488 2.215692 14 6 0 -0.729892 -0.780206 1.440140 15 1 0 0.253028 -1.185092 1.705095 16 1 0 -1.419087 -1.143315 2.215220 17 6 0 0.739604 0.695368 -0.997292 18 1 0 0.460620 1.345735 -1.809562 19 6 0 2.432005 -0.000537 0.334623 20 1 0 2.265547 -0.001523 1.420589 21 1 0 3.508568 -0.000592 0.118642 22 8 0 1.822942 -1.147991 -0.249864 23 8 0 1.823267 1.147927 -0.247962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386513 0.000000 3 C 2.400870 2.729041 0.000000 4 C 1.407756 2.401008 1.386704 0.000000 5 H 1.088308 2.151412 3.379457 2.165164 0.000000 6 H 2.165189 3.379576 2.151680 1.088290 2.488780 7 C 2.879086 2.317044 3.024713 3.200338 3.493038 8 H 2.895904 2.528062 3.704063 3.488554 3.170151 9 H 3.386144 3.811823 1.089076 2.140878 4.273621 10 H 2.140833 1.089064 3.811655 3.386240 2.468786 11 C 2.920160 2.558800 1.515183 2.516851 4.007436 12 H 3.843685 3.326529 2.145704 3.382591 4.925236 13 H 3.484580 3.277701 2.124728 2.988065 4.523021 14 C 2.516990 1.515047 2.558971 2.920531 3.490469 15 H 3.382304 2.145627 3.325866 3.843484 4.285360 16 H 2.989396 2.124773 3.278869 3.486086 3.845294 17 C 3.200046 3.026080 2.314072 2.877843 3.956495 18 H 3.489495 3.706214 2.527285 2.896355 4.092287 19 C 4.710275 3.864672 3.862751 4.709895 5.548006 20 H 4.902278 3.926007 3.924590 4.902038 5.837869 21 H 5.723804 4.880369 4.878413 5.723402 6.499743 22 O 3.987614 3.030218 3.928669 4.373783 4.656396 23 O 4.374041 3.930474 3.028125 3.987100 5.234016 6 7 8 9 10 6 H 0.000000 7 C 3.956524 0.000000 8 H 4.091365 1.077232 0.000000 9 H 2.468999 3.765779 4.479084 0.000000 10 H 4.273656 2.720372 2.631059 4.889366 0.000000 11 C 3.490367 3.206075 4.060680 2.214498 3.538701 12 H 4.285675 3.328819 4.336044 2.487461 4.214673 13 H 3.843929 4.285016 5.090483 2.573964 4.217758 14 C 4.007792 2.848947 3.507195 3.538759 2.214554 15 H 4.924976 2.790947 3.525584 4.214049 2.487509 16 H 4.524612 3.897907 4.447205 4.218493 2.574332 17 C 3.491666 1.389213 2.213001 2.717750 3.766993 18 H 3.170269 2.212548 2.689193 2.630468 4.480685 19 C 5.547419 2.263014 3.209138 4.284411 4.286401 20 H 5.837487 2.942728 3.937777 4.367630 4.369140 21 H 6.499103 3.064925 3.850318 5.193574 5.195635 22 O 5.233577 1.392734 2.082010 4.622227 3.186574 23 O 4.655659 2.264760 3.241972 3.184358 4.623914 11 12 13 14 15 11 C 0.000000 12 H 1.095530 0.000000 13 H 1.098877 1.748740 0.000000 14 C 1.558174 2.210962 2.183150 0.000000 15 H 2.211013 2.367027 2.909721 1.095566 0.000000 16 H 2.183139 2.908813 2.283803 1.098903 1.748697 17 C 2.847975 2.791205 3.896569 3.205903 3.328030 18 H 3.507955 3.527287 4.447444 4.061713 4.336012 19 C 3.438805 2.833822 4.435614 3.439134 2.833603 20 H 3.094860 2.352044 3.939056 3.095058 2.352024 21 H 4.507341 3.810571 5.475930 4.507626 3.810304 22 O 3.617129 3.424144 4.672229 3.083560 2.507564 23 O 3.083246 2.508176 4.072514 3.617459 3.423896 16 17 18 19 20 16 H 0.000000 17 C 4.284967 0.000000 18 H 5.091910 1.077308 0.000000 19 C 4.435482 2.263294 3.208790 0.000000 20 H 3.938484 2.942840 3.937860 1.098650 0.000000 21 H 5.475695 3.065425 3.849747 1.098014 1.800046 22 O 4.072766 2.265003 3.241488 1.424511 2.073813 23 O 4.672250 1.393065 2.081954 1.424407 2.073863 21 22 23 21 H 0.000000 22 O 2.072114 0.000000 23 O 2.072132 2.295919 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 -2.109926 -0.702479 -0.727543 2 6 0 -1.195281 -1.364578 0.077110 3 6 0 -1.192840 1.364461 0.079231 4 6 0 -2.109171 0.705276 -0.726225 5 1 0 -2.649742 -1.241949 -1.503421 6 1 0 -2.648396 1.246829 -1.501036 7 6 0 0.758769 -0.693577 -0.971765 8 1 0 0.505527 -1.342901 -1.793151 9 1 0 -1.087077 2.444714 -0.009959 10 1 0 -1.090119 -2.444649 -0.014799 11 6 0 -0.792440 0.777512 1.417495 12 1 0 0.180785 1.181325 1.717419 13 1 0 -1.508301 1.139816 2.168367 14 6 0 -0.792908 -0.780662 1.415956 15 1 0 0.180459 -1.185699 1.713893 16 1 0 -1.507963 -1.143986 2.167142 17 6 0 0.758325 0.695635 -0.969843 18 1 0 0.507028 1.346291 -1.790872 19 6 0 2.404637 -0.000823 0.418359 20 1 0 2.201517 -0.002162 1.498068 21 1 0 3.487893 -0.000874 0.238942 22 8 0 1.815647 -1.148043 -0.186795 23 8 0 1.816027 1.147874 -0.184110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100824 1.0126631 0.9486024 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 650.5217410339 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:\3rd Year\Computational_Transition_States\Exercise 2\exo_full_molecule_B3LYP_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000984 0.000003 0.000230 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668847 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 -0.000044098 0.000012156 -0.000011729 2 6 0.000058457 -0.000012976 -0.000012114 3 6 -0.000041251 -0.000014169 0.000012596 4 6 0.000038390 0.000000927 0.000009433 5 1 -0.000001451 0.000001899 0.000001433 6 1 0.000002046 0.000000863 -0.000002455 7 6 -0.000077526 -0.000018740 0.000028423 8 1 0.000018704 -0.000000200 -0.000017287 9 1 0.000011371 -0.000002238 -0.000008680 10 1 -0.000016566 -0.000002971 0.000007722 11 6 -0.000000745 0.000004699 -0.000008493 12 1 0.000012692 0.000003087 -0.000005819 13 1 0.000000737 0.000000111 0.000002256 14 6 -0.000003434 0.000002995 0.000024595 15 1 -0.000001523 -0.000001005 -0.000017241 16 1 0.000003738 0.000001859 -0.000000115 17 6 0.000069088 0.000007866 -0.000020252 18 1 -0.000016186 -0.000000394 0.000013389 19 6 -0.000011814 0.000005151 -0.000007351 20 1 -0.000009097 0.000000133 0.000005116 21 1 0.000000014 0.000005456 -0.000000536 22 8 0.000019456 0.000016104 -0.000002378 23 8 -0.000011003 -0.000010613 0.000009488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077526 RMS 0.000019500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029421 RMS 0.000005426 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03901 0.00078 0.00120 0.00218 0.00465 Eigenvalues --- 0.00517 0.01369 0.01409 0.01471 0.01492 Eigenvalues --- 0.01791 0.01985 0.02298 0.02351 0.02522 Eigenvalues --- 0.02899 0.03113 0.03311 0.03332 0.03729 Eigenvalues --- 0.04110 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05288 0.05447 0.05457 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08878 0.09345 0.11186 Eigenvalues --- 0.11771 0.12153 0.12717 0.15481 0.16203 Eigenvalues --- 0.16907 0.18907 0.23038 0.23908 0.25522 Eigenvalues --- 0.26020 0.27569 0.28225 0.29803 0.30385 Eigenvalues --- 0.30980 0.32066 0.33292 0.33991 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38923 Eigenvalues --- 0.40719 0.40980 0.43197 Eigenvectors required to have negative eigenvalues: R10 R4 D58 D60 D63 1 -0.56537 -0.56464 0.17144 -0.17130 -0.14975 D86 R13 D56 D54 D3 1 0.14969 0.13130 0.11578 -0.11529 0.10625 RFO step: Lambda0=2.056681596D-09 Lambda=-3.02521055D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061621 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62013 0.00003 0.00000 0.00017 0.00017 2.62030 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R4 4.37858 -0.00001 0.00000 -0.00290 -0.00290 4.37568 R5 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R6 2.86302 0.00001 0.00000 0.00014 0.00014 2.86317 R7 2.62049 -0.00002 0.00000 -0.00019 -0.00018 2.62031 R8 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R9 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R10 4.37296 0.00000 0.00000 0.00312 0.00312 4.37608 R11 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R12 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R13 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R14 2.63189 0.00000 0.00000 0.00031 0.00031 2.63220 R15 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R16 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R17 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R18 4.44472 -0.00001 0.00000 -0.00399 -0.00399 4.44073 R19 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R20 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R21 4.44468 0.00000 0.00000 -0.00346 -0.00346 4.44122 R22 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R23 2.63251 -0.00001 0.00000 -0.00032 -0.00032 2.63219 R24 2.07615 0.00000 0.00000 0.00004 0.00004 2.07618 R25 2.07495 0.00000 0.00000 -0.00003 -0.00003 2.07491 R26 2.69194 0.00000 0.00000 -0.00016 -0.00016 2.69178 R27 2.69174 -0.00001 0.00000 0.00006 0.00006 2.69180 A1 2.06761 -0.00001 0.00000 -0.00021 -0.00021 2.06740 A2 2.09929 0.00001 0.00000 0.00010 0.00010 2.09939 A3 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A4 1.72676 0.00000 0.00000 0.00063 0.00063 1.72739 A5 2.08095 0.00000 0.00000 -0.00011 -0.00011 2.08083 A6 2.09902 0.00000 0.00000 -0.00029 -0.00029 2.09873 A7 1.73916 0.00001 0.00000 0.00005 0.00005 1.73920 A8 1.63528 0.00000 0.00000 0.00057 0.00057 1.63586 A9 2.01658 0.00000 0.00000 -0.00015 -0.00015 2.01642 A10 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A11 2.09844 0.00001 0.00000 0.00037 0.00037 2.09881 A12 1.72790 0.00000 0.00000 -0.00056 -0.00056 1.72733 A13 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A14 1.73927 -0.00001 0.00000 0.00006 0.00006 1.73932 A15 1.63648 0.00000 0.00000 -0.00082 -0.00082 1.63566 A16 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A17 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A18 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A19 1.54314 0.00001 0.00000 0.00105 0.00105 1.54419 A20 1.86366 0.00001 0.00000 0.00065 0.00065 1.86432 A21 1.86537 0.00001 0.00000 0.00014 0.00014 1.86551 A22 2.21899 0.00000 0.00000 -0.00048 -0.00048 2.21851 A23 1.99485 0.00000 0.00000 -0.00033 -0.00034 1.99452 A24 1.90263 -0.00001 0.00000 -0.00034 -0.00034 1.90229 A25 1.91110 0.00000 0.00000 -0.00014 -0.00014 1.91096 A26 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A27 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A28 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A29 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A30 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A31 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A32 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A33 1.91112 0.00000 0.00000 -0.00009 -0.00009 1.91103 A34 1.87951 0.00000 0.00000 -0.00009 -0.00009 1.87943 A35 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A36 1.90725 0.00000 0.00000 0.00002 0.00002 1.90728 A37 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A38 2.15610 0.00000 0.00000 -0.00053 -0.00053 2.15556 A39 1.86494 -0.00001 0.00000 -0.00067 -0.00067 1.86428 A40 1.54505 0.00000 0.00000 -0.00090 -0.00090 1.54415 A41 1.86571 0.00000 0.00000 -0.00015 -0.00015 1.86557 A42 2.21803 0.00000 0.00000 0.00051 0.00051 2.21855 A43 1.90199 0.00001 0.00000 0.00028 0.00027 1.90227 A44 1.99423 0.00000 0.00000 0.00029 0.00029 1.99453 A45 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A46 1.91778 0.00000 0.00000 0.00010 0.00010 1.91789 A47 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A48 1.91607 0.00000 0.00000 0.00008 0.00008 1.91615 A49 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A50 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87432 A51 1.05457 0.00000 0.00000 0.00100 0.00100 1.05557 A52 1.82335 0.00000 0.00000 0.00052 0.00051 1.82387 A53 1.82312 0.00000 0.00000 0.00091 0.00091 1.82403 A54 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A55 1.86556 0.00000 0.00000 -0.00011 -0.00011 1.86545 D1 -1.13873 0.00001 0.00000 -0.00016 -0.00016 -1.13888 D2 -2.99577 0.00000 0.00000 -0.00057 -0.00057 -2.99635 D3 0.60014 0.00000 0.00000 0.00084 0.00084 0.60098 D4 1.76044 0.00000 0.00000 -0.00052 -0.00052 1.75991 D5 -0.09661 -0.00001 0.00000 -0.00094 -0.00094 -0.09755 D6 -2.78388 0.00000 0.00000 0.00047 0.00047 -2.78341 D7 0.00080 -0.00001 0.00000 -0.00078 -0.00078 0.00002 D8 2.90044 0.00000 0.00000 -0.00034 -0.00034 2.90010 D9 -2.89962 0.00000 0.00000 -0.00042 -0.00042 -2.90004 D10 0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 D11 -1.25631 0.00000 0.00000 0.00012 0.00012 -1.25619 D12 0.98642 0.00000 0.00000 0.00012 0.00012 0.98654 D13 3.02070 -0.00001 0.00000 0.00012 0.00012 3.02082 D14 0.87087 0.00000 0.00000 0.00020 0.00020 0.87107 D15 3.11360 0.00000 0.00000 0.00020 0.00020 3.11381 D16 -1.13530 -0.00001 0.00000 0.00020 0.00020 -1.13510 D17 2.90757 0.00000 0.00000 0.00018 0.00018 2.90775 D18 -1.13288 0.00001 0.00000 0.00018 0.00018 -1.13270 D19 0.90140 0.00000 0.00000 0.00018 0.00018 0.90158 D20 -0.56814 0.00000 0.00000 -0.00129 -0.00129 -0.56943 D21 -2.74902 0.00000 0.00000 -0.00126 -0.00126 -2.75028 D22 1.53702 0.00000 0.00000 -0.00129 -0.00129 1.53573 D23 1.22232 0.00000 0.00000 -0.00025 -0.00025 1.22206 D24 -0.95856 0.00000 0.00000 -0.00022 -0.00022 -0.95878 D25 -2.95571 0.00000 0.00000 -0.00025 -0.00025 -2.95596 D26 3.01181 0.00001 0.00000 0.00006 0.00006 3.01188 D27 0.83094 0.00001 0.00000 0.00010 0.00010 0.83103 D28 -1.16622 0.00001 0.00000 0.00006 0.00006 -1.16615 D29 2.99676 0.00000 0.00000 -0.00046 -0.00046 2.99630 D30 0.09839 -0.00001 0.00000 -0.00090 -0.00090 0.09749 D31 -0.60190 0.00000 0.00000 0.00103 0.00103 -0.60087 D32 2.78292 0.00000 0.00000 0.00058 0.00058 2.78350 D33 1.13894 0.00001 0.00000 -0.00020 -0.00020 1.13874 D34 -1.75943 0.00000 0.00000 -0.00064 -0.00064 -1.76007 D35 2.75132 0.00000 0.00000 -0.00154 -0.00154 2.74979 D36 -1.53466 0.00000 0.00000 -0.00156 -0.00156 -1.53622 D37 0.57046 0.00000 0.00000 -0.00147 -0.00147 0.56899 D38 -0.83126 0.00001 0.00000 -0.00012 -0.00012 -0.83138 D39 1.16594 0.00000 0.00000 -0.00015 -0.00015 1.16580 D40 -3.01212 0.00001 0.00000 -0.00005 -0.00005 -3.01218 D41 0.95892 0.00000 0.00000 -0.00045 -0.00045 0.95847 D42 2.95612 0.00000 0.00000 -0.00047 -0.00047 2.95564 D43 -1.22195 0.00000 0.00000 -0.00038 -0.00038 -1.22233 D44 -0.98664 0.00000 0.00000 0.00017 0.00017 -0.98647 D45 1.25603 0.00000 0.00000 0.00025 0.00025 1.25628 D46 -3.02098 0.00000 0.00000 0.00025 0.00025 -3.02073 D47 -3.11396 0.00000 0.00000 0.00023 0.00023 -3.11373 D48 -0.87129 0.00000 0.00000 0.00031 0.00031 -0.87098 D49 1.13489 0.00000 0.00000 0.00031 0.00031 1.13520 D50 1.13253 0.00001 0.00000 0.00027 0.00027 1.13280 D51 -2.90799 0.00000 0.00000 0.00035 0.00035 -2.90764 D52 -0.90181 0.00000 0.00000 0.00035 0.00035 -0.90146 D53 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D54 -1.76726 0.00001 0.00000 0.00145 0.00145 -1.76582 D55 2.01017 -0.00001 0.00000 -0.00046 -0.00046 2.00971 D56 1.76419 0.00001 0.00000 0.00165 0.00165 1.76585 D57 -0.00312 0.00002 0.00000 0.00317 0.00317 0.00005 D58 -2.50887 0.00001 0.00000 0.00127 0.00127 -2.50761 D59 -2.00931 -0.00001 0.00000 -0.00041 -0.00041 -2.00972 D60 2.50656 0.00000 0.00000 0.00111 0.00111 2.50767 D61 0.00080 -0.00001 0.00000 -0.00080 -0.00080 0.00001 D62 -1.91071 0.00000 0.00000 0.00068 0.00068 -1.91003 D63 2.69621 -0.00001 0.00000 -0.00048 -0.00048 2.69574 D64 0.09755 0.00001 0.00000 0.00135 0.00135 0.09890 D65 -1.76967 0.00000 0.00000 -0.00185 -0.00185 -1.77152 D66 2.49390 0.00000 0.00000 -0.00198 -0.00198 2.49192 D67 0.42197 0.00000 0.00000 -0.00197 -0.00197 0.42000 D68 -0.00123 0.00000 0.00000 0.00151 0.00151 0.00028 D69 2.15889 0.00000 0.00000 0.00143 0.00143 2.16032 D70 -2.09043 0.00000 0.00000 0.00157 0.00157 -2.08886 D71 -2.16134 0.00000 0.00000 0.00169 0.00169 -2.15966 D72 -0.00123 0.00000 0.00000 0.00161 0.00161 0.00038 D73 2.03264 0.00000 0.00000 0.00175 0.00175 2.03439 D74 2.08780 0.00000 0.00000 0.00172 0.00172 2.08952 D75 -2.03527 0.00000 0.00000 0.00164 0.00164 -2.03363 D76 -0.00140 0.00000 0.00000 0.00178 0.00178 0.00038 D77 -0.45549 0.00000 0.00000 0.00124 0.00124 -0.45425 D78 1.26588 0.00000 0.00000 0.00219 0.00219 1.26807 D79 1.77152 0.00000 0.00000 -0.00041 -0.00041 1.77111 D80 -0.42008 0.00000 0.00000 -0.00041 -0.00041 -0.42049 D81 -2.49189 0.00000 0.00000 -0.00050 -0.00050 -2.49239 D82 0.45465 0.00000 0.00000 -0.00019 -0.00019 0.45445 D83 -1.26711 0.00000 0.00000 -0.00048 -0.00048 -1.26759 D84 1.91079 0.00000 0.00000 -0.00080 -0.00080 1.90999 D85 -0.09883 0.00001 0.00000 -0.00008 -0.00008 -0.09891 D86 -2.69399 0.00000 0.00000 -0.00181 -0.00181 -2.69580 D87 2.59527 -0.00001 0.00000 -0.00076 -0.00076 2.59450 D88 -2.59502 0.00000 0.00000 0.00051 0.00051 -2.59451 D89 -1.57590 -0.00001 0.00000 -0.00058 -0.00058 -1.57648 D90 -0.48300 0.00000 0.00000 0.00069 0.00069 -0.48231 D91 0.48293 0.00000 0.00000 -0.00063 -0.00063 0.48230 D92 1.57583 0.00000 0.00000 0.00065 0.00065 1.57647 D93 1.92871 0.00000 0.00000 -0.00147 -0.00147 1.92724 D94 -2.23956 0.00000 0.00000 -0.00132 -0.00132 -2.24088 D95 -0.15696 0.00000 0.00000 -0.00139 -0.00139 -0.15836 D96 -1.92809 0.00000 0.00000 0.00086 0.00086 -1.92723 D97 2.23996 0.00000 0.00000 0.00093 0.00093 2.24089 D98 0.15745 0.00000 0.00000 0.00091 0.00091 0.15836 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003336 0.001800 NO RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-1.502306D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118540 -0.702896 -0.657589 2 6 0 -1.176361 -1.364304 0.115392 3 6 0 -1.175817 1.364751 0.117434 4 6 0 -2.118265 0.704859 -0.656524 5 1 0 -2.684221 -1.242725 -1.414547 6 1 0 -2.683762 1.246054 -1.412642 7 6 0 0.739642 -0.694110 -0.998766 8 1 0 0.459562 -1.343433 -1.811444 9 1 0 -1.073342 2.444971 0.024163 10 1 0 -1.074304 -2.444425 0.020547 11 6 0 -0.729046 0.778243 1.441062 12 1 0 0.254078 1.182187 1.706611 13 1 0 -1.418158 1.140755 2.216473 14 6 0 -0.729571 -0.779934 1.439962 15 1 0 0.253190 -1.184895 1.705317 16 1 0 -1.419224 -1.143064 2.214603 17 6 0 0.740034 0.695111 -0.997766 18 1 0 0.460286 1.345794 -1.809472 19 6 0 2.431439 -0.000958 0.334983 20 1 0 2.263782 -0.001693 1.420785 21 1 0 3.508215 -0.001112 0.120159 22 8 0 1.822841 -1.148277 -0.250047 23 8 0 1.823501 1.147562 -0.248399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386601 0.000000 3 C 2.400948 2.729056 0.000000 4 C 1.407755 2.400931 1.386607 0.000000 5 H 1.088299 2.151542 3.379523 2.165175 0.000000 6 H 2.165176 3.379514 2.151539 1.088299 2.488779 7 C 2.878486 2.315508 3.025525 3.200294 3.492376 8 H 2.896252 2.527721 3.705306 3.489202 3.170337 9 H 3.386191 3.811760 1.089071 2.140839 4.273630 10 H 2.140847 1.089070 3.811761 3.386188 2.468889 11 C 2.920411 2.558906 1.515120 2.516979 4.007683 12 H 3.843474 3.326071 2.145557 3.382346 4.924979 13 H 3.485658 3.278464 2.124822 2.989024 4.524179 14 C 2.516921 1.515123 2.558885 2.920331 3.490423 15 H 3.382418 2.145616 3.326279 3.843601 4.285473 16 H 2.988692 2.124763 3.278186 3.485233 3.844591 17 C 3.200248 3.025372 2.315724 2.878613 3.956568 18 H 3.489170 3.705178 2.527877 2.896380 4.091982 19 C 4.709588 3.863050 3.863261 4.709679 5.547325 20 H 4.900619 3.923690 3.923867 4.900690 5.836265 21 H 5.723439 4.878890 4.879113 5.723540 6.499476 22 O 3.987347 3.029097 3.929670 4.373975 4.656027 23 O 4.373936 3.929502 3.029342 3.987489 5.233825 6 7 8 9 10 6 H 0.000000 7 C 3.956669 0.000000 8 H 4.092062 1.077270 0.000000 9 H 2.468859 3.766580 4.480095 0.000000 10 H 4.273643 2.719008 2.630802 4.889398 0.000000 11 C 3.490471 3.205875 4.061169 2.214525 3.538737 12 H 4.285409 3.327961 4.335630 2.487428 4.214228 13 H 3.844908 4.284926 5.091280 2.574121 4.218274 14 C 4.007598 2.848394 3.507593 3.538739 2.214523 15 H 4.925127 2.790981 3.526377 4.214486 2.487389 16 H 4.523699 3.897180 4.447363 4.218015 2.574178 17 C 3.492569 1.389221 2.212780 2.719316 3.766360 18 H 3.170562 2.212801 2.689227 2.631050 4.479921 19 C 5.547479 2.263079 3.209001 4.285168 4.284814 20 H 5.836384 2.942222 3.937357 4.367277 4.366969 21 H 6.499653 3.065491 3.850610 5.194536 5.194148 22 O 5.233920 1.392899 2.081964 4.623256 3.185384 23 O 4.656241 2.264852 3.241681 3.185790 4.622983 11 12 13 14 15 11 C 0.000000 12 H 1.095546 0.000000 13 H 1.098886 1.748728 0.000000 14 C 1.558178 2.211014 2.183155 0.000000 15 H 2.211003 2.367082 2.909180 1.095549 0.000000 16 H 2.183147 2.909431 2.283819 1.098888 1.748740 17 C 2.848331 2.790528 3.897143 3.205934 3.328378 18 H 3.507506 3.525922 4.447339 4.061194 4.336014 19 C 3.437911 2.832330 4.434288 3.437989 2.832718 20 H 3.092852 2.349931 3.936367 3.092925 2.350193 21 H 4.506280 3.808731 5.474262 4.506359 3.809102 22 O 3.617107 3.423534 4.671987 3.083280 2.507707 23 O 3.083208 2.507259 4.072344 3.617178 3.423922 16 17 18 19 20 16 H 0.000000 17 C 4.284927 0.000000 18 H 5.091184 1.077271 0.000000 19 C 4.434522 2.263092 3.209029 0.000000 20 H 3.936675 2.942232 3.937369 1.098669 0.000000 21 H 5.474523 3.065503 3.850649 1.097996 1.800067 22 O 4.072532 2.264869 3.241720 1.424427 2.073828 23 O 4.672110 1.392898 2.081970 1.424437 2.073839 21 22 23 21 H 0.000000 22 O 2.072082 0.000000 23 O 2.072088 2.295839 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 -2.109574 -0.704031 -0.726602 2 6 0 -1.193906 -1.364519 0.078363 3 6 0 -1.194149 1.364537 0.078118 4 6 0 -2.109706 0.703724 -0.726717 5 1 0 -2.649186 -1.244657 -1.501804 6 1 0 -2.649447 1.244123 -1.501986 7 6 0 0.758510 -0.694697 -0.970917 8 1 0 0.506248 -1.344780 -1.792055 9 1 0 -1.088862 2.444708 -0.012545 10 1 0 -1.088414 -2.444690 -0.012063 11 6 0 -0.792250 0.779264 1.416595 12 1 0 0.181224 1.183716 1.714903 13 1 0 -1.507290 1.142222 2.167947 14 6 0 -0.792327 -0.778913 1.416793 15 1 0 0.181003 -1.183366 1.715579 16 1 0 -1.507692 -1.141597 2.167971 17 6 0 0.758502 0.694524 -0.971077 18 1 0 0.506198 1.344447 -1.792329 19 6 0 2.404044 0.000061 0.418706 20 1 0 2.199757 0.000184 1.498216 21 1 0 3.487470 0.000042 0.240425 22 8 0 1.815884 -1.147923 -0.185606 23 8 0 1.815883 1.147916 -0.185874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127523 0.9486931 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 650.5348603557 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:\3rd Year\Computational_Transition_States\Exercise 2\exo_full_molecule_B3LYP_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000602 -0.000031 -0.000138 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 8 cycles NFock= 8 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 -0.000004258 0.000000564 -0.000001966 2 6 0.000004988 -0.000000517 0.000000984 3 6 -0.000003315 -0.000004126 -0.000001660 4 6 0.000004203 0.000001883 0.000005322 5 1 0.000000556 0.000000340 -0.000000236 6 1 0.000000772 -0.000000059 -0.000000700 7 6 -0.000009152 -0.000003080 0.000000979 8 1 -0.000000534 -0.000000756 -0.000000798 9 1 0.000001485 -0.000000346 -0.000001631 10 1 -0.000001544 -0.000000176 -0.000001270 11 6 0.000000331 0.000001270 -0.000001494 12 1 0.000000181 0.000000834 0.000002800 13 1 -0.000001447 0.000000518 -0.000000341 14 6 -0.000000538 -0.000000003 0.000004151 15 1 -0.000000905 -0.000000997 -0.000002358 16 1 0.000001537 -0.000000290 0.000001346 17 6 0.000002667 0.000001499 -0.000002352 18 1 -0.000001438 -0.000000758 0.000000946 19 6 0.000003230 0.000001511 0.000000292 20 1 0.000000405 0.000000570 -0.000001568 21 1 -0.000000338 0.000000620 -0.000000196 22 8 0.000002128 -0.000002487 -0.000002354 23 8 0.000000986 0.000003986 0.000002104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009152 RMS 0.000002257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004990 RMS 0.000000926 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03855 0.00092 0.00100 0.00219 0.00473 Eigenvalues --- 0.00513 0.01369 0.01410 0.01474 0.01492 Eigenvalues --- 0.01786 0.01985 0.02298 0.02350 0.02522 Eigenvalues --- 0.02898 0.03113 0.03308 0.03331 0.03729 Eigenvalues --- 0.04109 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05454 0.06142 0.06462 Eigenvalues --- 0.08226 0.08331 0.08880 0.09351 0.11186 Eigenvalues --- 0.11771 0.12153 0.12717 0.15482 0.16208 Eigenvalues --- 0.16907 0.18918 0.23063 0.23908 0.25523 Eigenvalues --- 0.26020 0.27572 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32067 0.33296 0.33998 0.35162 Eigenvalues --- 0.35185 0.36041 0.36145 0.38804 0.38923 Eigenvalues --- 0.40722 0.40984 0.43196 Eigenvectors required to have negative eigenvalues: R10 R4 D60 D58 D86 1 -0.56557 -0.56466 -0.17122 0.17092 0.14958 D63 R13 D54 D56 D31 1 -0.14928 0.13089 -0.11622 0.11579 -0.10667 RFO step: Lambda0=6.978817177D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010593 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R9 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R10 4.37608 0.00000 0.00000 -0.00019 -0.00019 4.37589 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R15 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R18 4.44073 0.00000 0.00000 0.00053 0.00053 4.44125 R19 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R20 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R21 4.44122 0.00000 0.00000 -0.00013 -0.00013 4.44109 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63219 0.00000 0.00000 0.00001 0.00001 2.63221 R24 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R25 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R26 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R27 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 A1 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A4 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A5 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A6 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A7 1.73920 0.00000 0.00000 0.00004 0.00004 1.73924 A8 1.63586 0.00000 0.00000 -0.00009 -0.00009 1.63577 A9 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A10 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A11 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A12 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A13 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A14 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A15 1.63566 0.00000 0.00000 0.00013 0.00013 1.63578 A16 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A20 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A21 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A22 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A25 1.91096 0.00000 0.00000 0.00005 0.00005 1.91100 A26 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A27 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A28 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A29 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A30 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A31 2.15582 0.00000 0.00000 -0.00017 -0.00017 2.15565 A32 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A33 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A34 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A35 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A36 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A37 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A38 2.15556 0.00000 0.00000 0.00016 0.00016 2.15572 A39 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A40 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A41 1.86557 0.00000 0.00000 -0.00001 -0.00001 1.86556 A42 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A43 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A44 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A46 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A47 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A50 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A51 1.05557 0.00000 0.00000 -0.00005 -0.00005 1.05552 A52 1.82387 0.00000 0.00000 0.00010 0.00010 1.82397 A53 1.82403 0.00000 0.00000 -0.00008 -0.00008 1.82395 A54 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 -1.13888 0.00000 0.00000 0.00006 0.00006 -1.13883 D2 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D3 0.60098 0.00000 0.00000 -0.00006 -0.00006 0.60092 D4 1.75991 0.00000 0.00000 0.00002 0.00002 1.75994 D5 -0.09755 0.00000 0.00000 0.00002 0.00002 -0.09753 D6 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.90010 0.00000 0.00000 -0.00007 -0.00007 2.90003 D9 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D10 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25622 D12 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D13 3.02082 0.00000 0.00000 -0.00001 -0.00001 3.02080 D14 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87102 D15 3.11381 0.00000 0.00000 -0.00005 -0.00005 3.11376 D16 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13515 D17 2.90775 0.00000 0.00000 -0.00005 -0.00005 2.90771 D18 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D19 0.90158 0.00000 0.00000 -0.00004 -0.00004 0.90154 D20 -0.56943 0.00000 0.00000 0.00025 0.00025 -0.56918 D21 -2.75028 0.00000 0.00000 0.00027 0.00027 -2.75000 D22 1.53573 0.00000 0.00000 0.00028 0.00028 1.53601 D23 1.22206 0.00000 0.00000 0.00015 0.00015 1.22221 D24 -0.95878 0.00000 0.00000 0.00017 0.00017 -0.95861 D25 -2.95596 0.00000 0.00000 0.00018 0.00018 -2.95578 D26 3.01188 0.00000 0.00000 0.00015 0.00015 3.01202 D27 0.83103 0.00000 0.00000 0.00017 0.00017 0.83121 D28 -1.16615 0.00000 0.00000 0.00018 0.00018 -1.16597 D29 2.99630 0.00000 0.00000 0.00000 0.00000 2.99631 D30 0.09749 0.00000 0.00000 0.00005 0.00005 0.09754 D31 -0.60087 0.00000 0.00000 -0.00007 -0.00007 -0.60094 D32 2.78350 0.00000 0.00000 -0.00002 -0.00002 2.78348 D33 1.13874 0.00000 0.00000 0.00008 0.00008 1.13882 D34 -1.76007 0.00000 0.00000 0.00013 0.00013 -1.75994 D35 2.74979 0.00000 0.00000 0.00029 0.00029 2.75007 D36 -1.53622 0.00000 0.00000 0.00029 0.00029 -1.53593 D37 0.56899 0.00000 0.00000 0.00025 0.00025 0.56924 D38 -0.83138 0.00000 0.00000 0.00022 0.00022 -0.83116 D39 1.16580 0.00000 0.00000 0.00023 0.00023 1.16602 D40 -3.01218 0.00000 0.00000 0.00019 0.00019 -3.01199 D41 0.95847 0.00000 0.00000 0.00020 0.00020 0.95866 D42 2.95564 0.00000 0.00000 0.00020 0.00020 2.95584 D43 -1.22233 0.00000 0.00000 0.00016 0.00016 -1.22217 D44 -0.98647 0.00000 0.00000 -0.00004 -0.00004 -0.98651 D45 1.25628 0.00000 0.00000 -0.00006 -0.00006 1.25622 D46 -3.02073 0.00000 0.00000 -0.00006 -0.00006 -3.02079 D47 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D48 -0.87098 0.00000 0.00000 -0.00005 -0.00005 -0.87103 D49 1.13520 0.00000 0.00000 -0.00005 -0.00005 1.13514 D50 1.13280 0.00000 0.00000 -0.00005 -0.00005 1.13274 D51 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D52 -0.90146 0.00000 0.00000 -0.00007 -0.00007 -0.90154 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -1.76582 0.00000 0.00000 0.00001 0.00001 -1.76580 D55 2.00971 0.00000 0.00000 0.00002 0.00002 2.00973 D56 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D57 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D58 -2.50761 0.00000 0.00000 -0.00005 -0.00005 -2.50766 D59 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D60 2.50767 0.00000 0.00000 -0.00003 -0.00003 2.50763 D61 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D62 -1.91003 0.00000 0.00000 0.00002 0.00002 -1.91001 D63 2.69574 0.00000 0.00000 0.00005 0.00005 2.69579 D64 0.09890 0.00000 0.00000 0.00002 0.00002 0.09892 D65 -1.77152 0.00000 0.00000 0.00029 0.00029 -1.77123 D66 2.49192 0.00000 0.00000 0.00033 0.00033 2.49225 D67 0.42000 0.00000 0.00000 0.00034 0.00034 0.42033 D68 0.00028 0.00000 0.00000 -0.00032 -0.00032 -0.00004 D69 2.16032 0.00000 0.00000 -0.00038 -0.00038 2.15994 D70 -2.08886 0.00000 0.00000 -0.00038 -0.00038 -2.08923 D71 -2.15966 0.00000 0.00000 -0.00038 -0.00038 -2.16004 D72 0.00038 0.00000 0.00000 -0.00044 -0.00044 -0.00006 D73 2.03439 0.00000 0.00000 -0.00044 -0.00044 2.03395 D74 2.08952 0.00000 0.00000 -0.00038 -0.00038 2.08913 D75 -2.03363 0.00000 0.00000 -0.00044 -0.00044 -2.03407 D76 0.00038 0.00000 0.00000 -0.00044 -0.00044 -0.00006 D77 -0.45425 0.00000 0.00000 -0.00018 -0.00018 -0.45443 D78 1.26807 0.00000 0.00000 -0.00033 -0.00033 1.26774 D79 1.77111 0.00000 0.00000 0.00016 0.00016 1.77127 D80 -0.42049 0.00000 0.00000 0.00021 0.00021 -0.42028 D81 -2.49239 0.00000 0.00000 0.00020 0.00020 -2.49219 D82 0.45445 0.00000 0.00000 -0.00005 -0.00005 0.45440 D83 -1.26759 0.00000 0.00000 -0.00020 -0.00020 -1.26779 D84 1.90999 0.00000 0.00000 0.00005 0.00005 1.91003 D85 -0.09891 0.00000 0.00000 0.00002 0.00002 -0.09889 D86 -2.69580 0.00000 0.00000 0.00004 0.00004 -2.69576 D87 2.59450 0.00000 0.00000 0.00002 0.00002 2.59452 D88 -2.59451 0.00000 0.00000 -0.00002 -0.00002 -2.59453 D89 -1.57648 0.00000 0.00000 0.00002 0.00002 -1.57646 D90 -0.48231 0.00000 0.00000 -0.00003 -0.00003 -0.48233 D91 0.48230 0.00000 0.00000 0.00002 0.00002 0.48232 D92 1.57647 0.00000 0.00000 -0.00003 -0.00003 1.57644 D93 1.92724 0.00000 0.00000 -0.00001 -0.00001 1.92723 D94 -2.24088 0.00000 0.00000 -0.00001 -0.00001 -2.24089 D95 -0.15836 0.00000 0.00000 -0.00001 -0.00001 -0.15836 D96 -1.92723 0.00000 0.00000 -0.00001 -0.00001 -1.92724 D97 2.24089 0.00000 0.00000 -0.00001 -0.00001 2.24087 D98 0.15836 0.00000 0.00000 -0.00001 -0.00001 0.15835 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-2.897047D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3155 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,17) 2.3157 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,17) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,22) 1.3929 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0955 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(11,14) 1.5582 -DE/DX = 0.0 ! ! R18 R(12,20) 2.3499 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0955 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0989 -DE/DX = 0.0 ! ! R21 R(15,20) 2.3502 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0987 -DE/DX = 0.0 ! ! R25 R(19,21) 1.098 -DE/DX = 0.0 ! ! R26 R(19,22) 1.4244 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4244 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4535 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2863 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9722 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.2229 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.2485 -DE/DX = 0.0 ! ! A7 A(7,2,10) 99.649 -DE/DX = 0.0 ! ! A8 A(7,2,14) 93.7277 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.5325 -DE/DX = 0.0 ! ! A10 A(4,3,9) 119.2216 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.2529 -DE/DX = 0.0 ! ! A12 A(4,3,17) 98.9688 -DE/DX = 0.0 ! ! A13 A(9,3,11) 115.5329 -DE/DX = 0.0 ! ! A14 A(9,3,17) 99.6559 -DE/DX = 0.0 ! ! A15 A(11,3,17) 93.7163 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4544 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7792 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2855 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4756 -DE/DX = 0.0 ! ! A20 A(2,7,17) 106.8175 -DE/DX = 0.0 ! ! A21 A(2,7,22) 106.886 -DE/DX = 0.0 ! ! A22 A(8,7,17) 127.1113 -DE/DX = 0.0 ! ! A23 A(8,7,22) 114.2774 -DE/DX = 0.0 ! ! A24 A(17,7,22) 108.993 -DE/DX = 0.0 ! ! A25 A(3,11,12) 109.4899 -DE/DX = 0.0 ! ! A26 A(3,11,13) 107.6879 -DE/DX = 0.0 ! ! A27 A(3,11,14) 112.7299 -DE/DX = 0.0 ! ! A28 A(12,11,13) 105.6688 -DE/DX = 0.0 ! ! A29 A(12,11,14) 111.6655 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.2795 -DE/DX = 0.0 ! ! A31 A(11,12,20) 123.5195 -DE/DX = 0.0 ! ! A32 A(2,14,11) 112.7312 -DE/DX = 0.0 ! ! A33 A(2,14,15) 109.4941 -DE/DX = 0.0 ! ! A34 A(2,14,16) 107.6832 -DE/DX = 0.0 ! ! A35 A(11,14,15) 111.6644 -DE/DX = 0.0 ! ! A36 A(11,14,16) 109.2788 -DE/DX = 0.0 ! ! A37 A(15,14,16) 105.6695 -DE/DX = 0.0 ! ! A38 A(14,15,20) 123.5047 -DE/DX = 0.0 ! ! A39 A(3,17,7) 106.8151 -DE/DX = 0.0 ! ! A40 A(3,17,18) 88.4733 -DE/DX = 0.0 ! ! A41 A(3,17,23) 106.889 -DE/DX = 0.0 ! ! A42 A(7,17,18) 127.1134 -DE/DX = 0.0 ! ! A43 A(7,17,23) 108.9919 -DE/DX = 0.0 ! ! A44 A(18,17,23) 114.2779 -DE/DX = 0.0 ! ! A45 A(20,19,21) 110.0604 -DE/DX = 0.0 ! ! A46 A(20,19,22) 109.8869 -DE/DX = 0.0 ! ! A47 A(20,19,23) 109.887 -DE/DX = 0.0 ! ! A48 A(21,19,22) 109.7874 -DE/DX = 0.0 ! ! A49 A(21,19,23) 109.7872 -DE/DX = 0.0 ! ! A50 A(22,19,23) 107.3904 -DE/DX = 0.0 ! ! A51 A(12,20,15) 60.4797 -DE/DX = 0.0 ! ! A52 A(12,20,19) 104.4998 -DE/DX = 0.0 ! ! A53 A(15,20,19) 104.5093 -DE/DX = 0.0 ! ! A54 A(7,22,19) 106.882 -DE/DX = 0.0 ! ! A55 A(17,23,19) 106.8825 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2533 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.6781 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 34.4337 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8355 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -5.5893 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -159.4775 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0012 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1633 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1601 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0021 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9746 -DE/DX = 0.0 ! ! D12 D(1,2,7,17) 56.5246 -DE/DX = 0.0 ! ! D13 D(1,2,7,22) 173.08 -DE/DX = 0.0 ! ! D14 D(10,2,7,8) 49.9088 -DE/DX = 0.0 ! ! D15 D(10,2,7,17) 178.4079 -DE/DX = 0.0 ! ! D16 D(10,2,7,22) -65.0366 -DE/DX = 0.0 ! ! D17 D(14,2,7,8) 166.602 -DE/DX = 0.0 ! ! D18 D(14,2,7,17) -64.8989 -DE/DX = 0.0 ! ! D19 D(14,2,7,22) 51.6565 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -32.6259 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -157.5792 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 87.9907 -DE/DX = 0.0 ! ! D23 D(7,2,14,11) 70.0192 -DE/DX = 0.0 ! ! D24 D(7,2,14,15) -54.9341 -DE/DX = 0.0 ! ! D25 D(7,2,14,16) -169.3642 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.5678 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.6146 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.8156 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 171.6755 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) 5.5857 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -34.4275 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 159.4827 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 65.245 -DE/DX = 0.0 ! ! D34 D(17,3,4,6) -100.8448 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 157.5511 -DE/DX = 0.0 ! ! D36 D(4,3,11,13) -88.0192 -DE/DX = 0.0 ! ! D37 D(4,3,11,14) 32.6007 -DE/DX = 0.0 ! ! D38 D(9,3,11,12) -47.6345 -DE/DX = 0.0 ! ! D39 D(9,3,11,13) 66.7952 -DE/DX = 0.0 ! ! D40 D(9,3,11,14) -172.585 -DE/DX = 0.0 ! ! D41 D(17,3,11,12) 54.9162 -DE/DX = 0.0 ! ! D42 D(17,3,11,13) 169.3459 -DE/DX = 0.0 ! ! D43 D(17,3,11,14) -70.0343 -DE/DX = 0.0 ! ! D44 D(4,3,17,7) -56.5205 -DE/DX = 0.0 ! ! D45 D(4,3,17,18) 71.9796 -DE/DX = 0.0 ! ! D46 D(4,3,17,23) -173.0749 -DE/DX = 0.0 ! ! D47 D(9,3,17,7) -178.4034 -DE/DX = 0.0 ! ! D48 D(9,3,17,18) -49.9034 -DE/DX = 0.0 ! ! D49 D(9,3,17,23) 65.0421 -DE/DX = 0.0 ! ! D50 D(11,3,17,7) 64.9044 -DE/DX = 0.0 ! ! D51 D(11,3,17,18) -166.5955 -DE/DX = 0.0 ! ! D52 D(11,3,17,23) -51.65 -DE/DX = 0.0 ! ! D53 D(2,7,17,3) -0.0012 -DE/DX = 0.0 ! ! D54 D(2,7,17,18) -101.1738 -DE/DX = 0.0 ! ! D55 D(2,7,17,23) 115.148 -DE/DX = 0.0 ! ! D56 D(8,7,17,3) 101.1755 -DE/DX = 0.0 ! ! D57 D(8,7,17,18) 0.0029 -DE/DX = 0.0 ! ! D58 D(8,7,17,23) -143.6753 -DE/DX = 0.0 ! ! D59 D(22,7,17,3) -115.1487 -DE/DX = 0.0 ! ! D60 D(22,7,17,18) 143.6786 -DE/DX = 0.0 ! ! D61 D(22,7,17,23) 0.0005 -DE/DX = 0.0 ! ! D62 D(2,7,22,19) -109.4367 -DE/DX = 0.0 ! ! D63 D(8,7,22,19) 154.4544 -DE/DX = 0.0 ! ! D64 D(17,7,22,19) 5.6666 -DE/DX = 0.0 ! ! D65 D(3,11,12,20) -101.5009 -DE/DX = 0.0 ! ! D66 D(13,11,12,20) 142.7765 -DE/DX = 0.0 ! ! D67 D(14,11,12,20) 24.0639 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.0161 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 123.7772 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -119.6826 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -123.7393 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0219 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 116.562 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 119.7204 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -116.5185 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0217 -DE/DX = 0.0 ! ! D77 D(11,12,20,15) -26.0266 -DE/DX = 0.0 ! ! D78 D(11,12,20,19) 72.6553 -DE/DX = 0.0 ! ! D79 D(2,14,15,20) 101.4769 -DE/DX = 0.0 ! ! D80 D(11,14,15,20) -24.092 -DE/DX = 0.0 ! ! D81 D(16,14,15,20) -142.8036 -DE/DX = 0.0 ! ! D82 D(14,15,20,12) 26.0383 -DE/DX = 0.0 ! ! D83 D(14,15,20,19) -72.6275 -DE/DX = 0.0 ! ! D84 D(3,17,23,19) 109.4342 -DE/DX = 0.0 ! ! D85 D(7,17,23,19) -5.6673 -DE/DX = 0.0 ! ! D86 D(18,17,23,19) -154.4579 -DE/DX = 0.0 ! ! D87 D(21,19,20,12) 148.654 -DE/DX = 0.0 ! ! D88 D(21,19,20,15) -148.6545 -DE/DX = 0.0 ! ! D89 D(22,19,20,12) -90.3256 -DE/DX = 0.0 ! ! D90 D(22,19,20,15) -27.6341 -DE/DX = 0.0 ! ! D91 D(23,19,20,12) 27.6338 -DE/DX = 0.0 ! ! D92 D(23,19,20,15) 90.3253 -DE/DX = 0.0 ! ! D93 D(20,19,22,7) 110.4227 -DE/DX = 0.0 ! ! D94 D(21,19,22,7) -128.3929 -DE/DX = 0.0 ! ! D95 D(23,19,22,7) -9.0732 -DE/DX = 0.0 ! ! D96 D(20,19,23,17) -110.4222 -DE/DX = 0.0 ! ! D97 D(21,19,23,17) 128.3934 -DE/DX = 0.0 ! ! D98 D(22,19,23,17) 9.0735 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118540 -0.702896 -0.657589 2 6 0 -1.176361 -1.364304 0.115392 3 6 0 -1.175817 1.364751 0.117434 4 6 0 -2.118265 0.704859 -0.656524 5 1 0 -2.684221 -1.242725 -1.414547 6 1 0 -2.683762 1.246054 -1.412642 7 6 0 0.739642 -0.694110 -0.998766 8 1 0 0.459562 -1.343433 -1.811444 9 1 0 -1.073342 2.444971 0.024163 10 1 0 -1.074304 -2.444425 0.020547 11 6 0 -0.729046 0.778243 1.441062 12 1 0 0.254078 1.182187 1.706611 13 1 0 -1.418158 1.140755 2.216473 14 6 0 -0.729571 -0.779934 1.439962 15 1 0 0.253190 -1.184895 1.705317 16 1 0 -1.419224 -1.143064 2.214603 17 6 0 0.740034 0.695111 -0.997766 18 1 0 0.460286 1.345794 -1.809472 19 6 0 2.431439 -0.000958 0.334983 20 1 0 2.263782 -0.001693 1.420785 21 1 0 3.508215 -0.001112 0.120159 22 8 0 1.822841 -1.148277 -0.250047 23 8 0 1.823501 1.147562 -0.248399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386601 0.000000 3 C 2.400948 2.729056 0.000000 4 C 1.407755 2.400931 1.386607 0.000000 5 H 1.088299 2.151542 3.379523 2.165175 0.000000 6 H 2.165176 3.379514 2.151539 1.088299 2.488779 7 C 2.878486 2.315508 3.025525 3.200294 3.492376 8 H 2.896252 2.527721 3.705306 3.489202 3.170337 9 H 3.386191 3.811760 1.089071 2.140839 4.273630 10 H 2.140847 1.089070 3.811761 3.386188 2.468889 11 C 2.920411 2.558906 1.515120 2.516979 4.007683 12 H 3.843474 3.326071 2.145557 3.382346 4.924979 13 H 3.485658 3.278464 2.124822 2.989024 4.524179 14 C 2.516921 1.515123 2.558885 2.920331 3.490423 15 H 3.382418 2.145616 3.326279 3.843601 4.285473 16 H 2.988692 2.124763 3.278186 3.485233 3.844591 17 C 3.200248 3.025372 2.315724 2.878613 3.956568 18 H 3.489170 3.705178 2.527877 2.896380 4.091982 19 C 4.709588 3.863050 3.863261 4.709679 5.547325 20 H 4.900619 3.923690 3.923867 4.900690 5.836265 21 H 5.723439 4.878890 4.879113 5.723540 6.499476 22 O 3.987347 3.029097 3.929670 4.373975 4.656027 23 O 4.373936 3.929502 3.029342 3.987489 5.233825 6 7 8 9 10 6 H 0.000000 7 C 3.956669 0.000000 8 H 4.092062 1.077270 0.000000 9 H 2.468859 3.766580 4.480095 0.000000 10 H 4.273643 2.719008 2.630802 4.889398 0.000000 11 C 3.490471 3.205875 4.061169 2.214525 3.538737 12 H 4.285409 3.327961 4.335630 2.487428 4.214228 13 H 3.844908 4.284926 5.091280 2.574121 4.218274 14 C 4.007598 2.848394 3.507593 3.538739 2.214523 15 H 4.925127 2.790981 3.526377 4.214486 2.487389 16 H 4.523699 3.897180 4.447363 4.218015 2.574178 17 C 3.492569 1.389221 2.212780 2.719316 3.766360 18 H 3.170562 2.212801 2.689227 2.631050 4.479921 19 C 5.547479 2.263079 3.209001 4.285168 4.284814 20 H 5.836384 2.942222 3.937357 4.367277 4.366969 21 H 6.499653 3.065491 3.850610 5.194536 5.194148 22 O 5.233920 1.392899 2.081964 4.623256 3.185384 23 O 4.656241 2.264852 3.241681 3.185790 4.622983 11 12 13 14 15 11 C 0.000000 12 H 1.095546 0.000000 13 H 1.098886 1.748728 0.000000 14 C 1.558178 2.211014 2.183155 0.000000 15 H 2.211003 2.367082 2.909180 1.095549 0.000000 16 H 2.183147 2.909431 2.283819 1.098888 1.748740 17 C 2.848331 2.790528 3.897143 3.205934 3.328378 18 H 3.507506 3.525922 4.447339 4.061194 4.336014 19 C 3.437911 2.832330 4.434288 3.437989 2.832718 20 H 3.092852 2.349931 3.936367 3.092925 2.350193 21 H 4.506280 3.808731 5.474262 4.506359 3.809102 22 O 3.617107 3.423534 4.671987 3.083280 2.507707 23 O 3.083208 2.507259 4.072344 3.617178 3.423922 16 17 18 19 20 16 H 0.000000 17 C 4.284927 0.000000 18 H 5.091184 1.077271 0.000000 19 C 4.434522 2.263092 3.209029 0.000000 20 H 3.936675 2.942232 3.937369 1.098669 0.000000 21 H 5.474523 3.065503 3.850649 1.097996 1.800067 22 O 4.072532 2.264869 3.241720 1.424427 2.073828 23 O 4.672110 1.392898 2.081970 1.424437 2.073839 21 22 23 21 H 0.000000 22 O 2.072082 0.000000 23 O 2.072088 2.295839 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 -2.109574 -0.704031 -0.726602 2 6 0 -1.193906 -1.364519 0.078363 3 6 0 -1.194149 1.364537 0.078118 4 6 0 -2.109706 0.703724 -0.726717 5 1 0 -2.649186 -1.244657 -1.501804 6 1 0 -2.649447 1.244123 -1.501986 7 6 0 0.758510 -0.694697 -0.970917 8 1 0 0.506248 -1.344780 -1.792055 9 1 0 -1.088862 2.444708 -0.012545 10 1 0 -1.088414 -2.444690 -0.012063 11 6 0 -0.792250 0.779264 1.416595 12 1 0 0.181224 1.183716 1.714903 13 1 0 -1.507290 1.142222 2.167947 14 6 0 -0.792327 -0.778913 1.416793 15 1 0 0.181003 -1.183366 1.715579 16 1 0 -1.507692 -1.141597 2.167971 17 6 0 0.758502 0.694524 -0.971077 18 1 0 0.506198 1.344447 -1.792329 19 6 0 2.404044 0.000061 0.418706 20 1 0 2.199757 0.000184 1.498216 21 1 0 3.487470 0.000042 0.240425 22 8 0 1.815884 -1.147923 -0.185606 23 8 0 1.815883 1.147916 -0.185874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127523 0.9486931 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86450 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15188 1.18947 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52224 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00082 -0.00084 0.00019 0.00040 0.00110 7 3PX 0.00034 -0.00032 0.00024 -0.00002 0.00054 8 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 9 3PZ 0.00024 -0.00016 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00081 0.00081 -0.00079 0.00149 -0.00368 22 3PX -0.00006 -0.00012 -0.00019 0.00090 -0.00075 23 3PY -0.00039 0.00030 -0.00067 0.00037 -0.00137 24 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 32 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00115 0.00007 -0.00079 0.00147 0.00369 37 3PX -0.00003 -0.00012 -0.00019 0.00090 0.00076 38 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 39 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 47 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 49 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 51 3S -0.00117 -0.00009 0.00019 0.00041 -0.00110 52 3PX -0.00046 -0.00002 0.00024 -0.00002 -0.00054 53 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 54 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 55 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 60 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 62 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 64 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 65 7 C 1S -0.00001 0.00001 -0.00012 0.70406 -0.70034 66 2S -0.00007 0.00030 -0.00038 0.03470 -0.03550 67 2PX 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0.00000 0.00000 0.00000 0.00001 -0.00008 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00063 0.00000 0.00000 0.00000 177 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00629 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00014 0.00000 0.00000 180 3S 0.00000 -0.00516 0.00000 -0.00002 -0.00029 181 3PX 0.00052 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02518 0.00000 -0.00006 0.00002 183 3PZ 0.00000 0.00000 0.00163 0.00000 0.00000 184 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00079 172 4XY 0.00000 0.00161 173 4XZ 0.00000 0.00000 0.00045 174 4YZ 0.00000 0.00000 0.00000 0.00151 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07557 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04159 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04102 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00047 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50359 177 2PX 0.00000 0.64791 178 2PY 0.00000 0.00000 0.66562 179 2PZ 0.00000 0.00000 0.00000 0.71650 180 3S 0.45246 0.00000 0.00000 0.00000 0.75617 181 3PX 0.00000 0.20361 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21182 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23210 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26577 182 3PY 0.00000 0.26980 183 3PZ 0.00000 0.00000 0.30849 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32195 8 3PY 0.20204 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61237 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68244 36 3S 0.59618 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25796 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74796 50 2PZ 0.68314 51 3S 0.50002 52 3PX 0.32197 53 3PY 0.20202 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00154 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59316 68 2PY 0.75710 69 2PZ 0.65429 70 3S 0.49499 71 3PX 0.25385 72 3PY 0.17400 73 3PZ 0.26763 74 4XX -0.00742 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52971 81 2S 0.30213 82 9 H 1S 0.53359 83 2S 0.34361 84 10 H 1S 0.53359 85 2S 0.34361 86 11 C 1S 1.99220 87 2S 0.68132 88 2PX 0.72499 89 2PY 0.68460 90 2PZ 0.69614 91 3S 0.58935 92 3PX 0.33284 93 3PY 0.27010 94 3PZ 0.28727 95 4XX 0.00505 96 4YY -0.00217 97 4ZZ -0.00062 98 4XY 0.00716 99 4XZ 0.00968 100 4YZ 0.00762 101 12 H 1S 0.53199 102 2S 0.32146 103 13 H 1S 0.52953 104 2S 0.32410 105 14 C 1S 1.99220 106 2S 0.68132 107 2PX 0.72499 108 2PY 0.68460 109 2PZ 0.69614 110 3S 0.58935 111 3PX 0.33283 112 3PY 0.27009 113 3PZ 0.28728 114 4XX 0.00505 115 4YY -0.00217 116 4ZZ -0.00062 117 4XY 0.00716 118 4XZ 0.00969 119 4YZ 0.00762 120 15 H 1S 0.53199 121 2S 0.32148 122 16 H 1S 0.52953 123 2S 0.32409 124 17 C 1S 1.99219 125 2S 0.70394 126 2PX 0.59317 127 2PY 0.75708 128 2PZ 0.65431 129 3S 0.49498 130 3PX 0.25386 131 3PY 0.17399 132 3PZ 0.26763 133 4XX -0.00743 134 4YY 0.00526 135 4ZZ -0.00003 136 4XY 0.01112 137 4XZ 0.01091 138 4YZ 0.01425 139 18 H 1S 0.52970 140 2S 0.30213 141 19 C 1S 1.99193 142 2S 0.70992 143 2PX 0.73003 144 2PY 0.53059 145 2PZ 0.72491 146 3S 0.45533 147 3PX 0.24767 148 3PY 0.09849 149 3PZ 0.23699 150 4XX 0.01406 151 4YY 0.00335 152 4ZZ 0.01373 153 4XY 0.01768 154 4XZ 0.00681 155 4YZ 0.01937 156 20 H 1S 0.54161 157 2S 0.31784 158 21 H 1S 0.54013 159 2S 0.30933 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93698 163 2PY 0.96356 164 2PZ 1.01236 165 3S 1.00625 166 3PX 0.52123 167 3PY 0.55959 168 3PZ 0.56879 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93697 178 2PY 0.96358 179 2PZ 1.01233 180 3S 1.00625 181 3PX 0.52123 182 3PY 0.55961 183 3PZ 0.56877 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906266 0.553401 -0.043943 0.509928 0.367132 -0.051752 2 C 0.553401 4.999290 -0.022711 -0.043944 -0.052128 0.006077 3 C -0.043943 -0.022711 4.999247 0.553435 0.006077 -0.052126 4 C 0.509928 -0.043944 0.553435 4.906196 -0.051750 0.367130 5 H 0.367132 -0.052128 0.006077 -0.051750 0.624218 -0.007408 6 H -0.051752 0.006077 -0.052126 0.367130 -0.007408 0.624219 7 C -0.016904 0.109667 -0.006325 -0.022830 0.000631 -0.000074 8 H -0.004215 -0.018631 0.001041 0.002106 0.000298 0.000020 9 H 0.007379 0.000137 0.361913 -0.042415 -0.000145 -0.007995 10 H -0.042416 0.361915 0.000137 0.007379 -0.007994 -0.000145 11 C -0.031232 -0.033020 0.374478 -0.023519 -0.000156 0.005698 12 H 0.001074 0.001387 -0.033822 0.003492 0.000017 -0.000199 13 H 0.001687 0.002385 -0.039429 -0.005860 -0.000001 -0.000050 14 C -0.023518 0.374473 -0.033027 -0.031229 0.005698 -0.000156 15 H 0.003494 -0.033811 0.001390 0.001073 -0.000199 0.000017 16 H -0.005866 -0.039439 0.002383 0.001689 -0.000050 -0.000001 17 C -0.022839 -0.006325 0.109650 -0.016884 -0.000074 0.000631 18 H 0.002107 0.001041 -0.018621 -0.004214 0.000020 0.000298 19 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 20 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 21 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 22 O 0.000580 -0.010800 -0.000388 0.000474 -0.000014 0.000001 23 O 0.000474 -0.000389 -0.010793 0.000580 0.000001 -0.000014 7 8 9 10 11 12 1 C -0.016904 -0.004215 0.007379 -0.042416 -0.031232 0.001074 2 C 0.109667 -0.018631 0.000137 0.361915 -0.033020 0.001387 3 C -0.006325 0.001041 0.361913 0.000137 0.374478 -0.033822 4 C -0.022830 0.002106 -0.042415 0.007379 -0.023519 0.003492 5 H 0.000631 0.000298 -0.000145 -0.007994 -0.000156 0.000017 6 H -0.000074 0.000020 -0.007995 -0.000145 0.005698 -0.000199 7 C 4.923714 0.381034 0.001099 -0.008905 -0.014419 0.000553 8 H 0.381034 0.540699 -0.000034 -0.000381 0.000286 -0.000050 9 H 0.001099 -0.000034 0.613634 -0.000004 -0.051200 -0.000664 10 H -0.008905 -0.000381 -0.000004 0.613631 0.005215 -0.000156 11 C -0.014419 0.000286 -0.051200 0.005215 5.060602 0.352741 12 H 0.000553 -0.000050 -0.000664 -0.000156 0.352741 0.605955 13 H 0.000341 0.000003 -0.000657 -0.000112 0.375817 -0.042571 14 C -0.004126 0.000462 0.005215 -0.051199 0.333679 -0.027675 15 H -0.010500 0.000522 -0.000156 -0.000667 -0.027677 -0.012412 16 H 0.002065 -0.000059 -0.000112 -0.000655 -0.034060 0.004406 17 C 0.490221 -0.042178 -0.008899 0.001100 -0.004115 -0.010515 18 H -0.042177 -0.000192 -0.000379 -0.000034 0.000460 0.000523 19 C -0.058176 0.005649 -0.000038 -0.000038 -0.000449 -0.000292 20 H 0.004888 -0.000394 0.000009 0.000009 0.000523 -0.001806 21 H 0.003982 0.000081 0.000000 0.000000 0.000065 0.000259 22 O 0.230648 -0.036732 -0.000011 0.000524 0.000320 0.000124 23 O -0.039178 0.002500 0.000523 -0.000011 -0.004502 0.013086 13 14 15 16 17 18 1 C 0.001687 -0.023518 0.003494 -0.005866 -0.022839 0.002107 2 C 0.002385 0.374473 -0.033811 -0.039439 -0.006325 0.001041 3 C -0.039429 -0.033027 0.001390 0.002383 0.109650 -0.018621 4 C -0.005860 -0.031229 0.001073 0.001689 -0.016884 -0.004214 5 H -0.000001 0.005698 -0.000199 -0.000050 -0.000074 0.000020 6 H -0.000050 -0.000156 0.000017 -0.000001 0.000631 0.000298 7 C 0.000341 -0.004126 -0.010500 0.002065 0.490221 -0.042177 8 H 0.000003 0.000462 0.000522 -0.000059 -0.042178 -0.000192 9 H -0.000657 0.005215 -0.000156 -0.000112 -0.008899 -0.000379 10 H -0.000112 -0.051199 -0.000667 -0.000655 0.001100 -0.000034 11 C 0.375817 0.333679 -0.027677 -0.034060 -0.004115 0.000460 12 H -0.042571 -0.027675 -0.012412 0.004406 -0.010515 0.000523 13 H 0.602096 -0.034061 0.004404 -0.012447 0.002064 -0.000059 14 C -0.034061 5.060580 0.352752 0.375820 -0.014423 0.000286 15 H 0.004404 0.352752 0.605942 -0.042566 0.000554 -0.000050 16 H -0.012447 0.375820 -0.042566 0.602092 0.000341 0.000003 17 C 0.002064 -0.014423 0.000554 0.000341 4.923717 0.381031 18 H -0.000059 0.000286 -0.000050 0.000003 0.381031 0.540689 19 C -0.000014 -0.000449 -0.000291 -0.000014 -0.058174 0.005649 20 H 0.000088 0.000521 -0.001802 0.000088 0.004888 -0.000394 21 H -0.000002 0.000066 0.000259 -0.000002 0.003983 0.000081 22 O -0.000028 -0.004492 0.013071 0.000029 -0.039177 0.002500 23 O 0.000029 0.000321 0.000123 -0.000028 0.230651 -0.036732 19 20 21 22 23 1 C -0.000126 -0.000062 0.000006 0.000580 0.000474 2 C 0.000260 0.000715 -0.000074 -0.010800 -0.000389 3 C 0.000260 0.000715 -0.000074 -0.000388 -0.010793 4 C -0.000126 -0.000062 0.000006 0.000474 0.000580 5 H 0.000000 0.000000 0.000000 -0.000014 0.000001 6 H 0.000000 0.000000 0.000000 0.000001 -0.000014 7 C -0.058176 0.004888 0.003982 0.230648 -0.039178 8 H 0.005649 -0.000394 0.000081 -0.036732 0.002500 9 H -0.000038 0.000009 0.000000 -0.000011 0.000523 10 H -0.000038 0.000009 0.000000 0.000524 -0.000011 11 C -0.000449 0.000523 0.000065 0.000320 -0.004502 12 H -0.000292 -0.001806 0.000259 0.000124 0.013086 13 H -0.000014 0.000088 -0.000002 -0.000028 0.000029 14 C -0.000449 0.000521 0.000066 -0.004492 0.000321 15 H -0.000291 -0.001802 0.000259 0.013071 0.000123 16 H -0.000014 0.000088 -0.000002 0.000029 -0.000028 17 C -0.058174 0.004888 0.003983 -0.039177 0.230651 18 H 0.005649 -0.000394 0.000081 0.002500 -0.036732 19 C 4.669072 0.360618 0.366229 0.255656 0.255653 20 H 0.360618 0.665555 -0.072751 -0.050950 -0.050948 21 H 0.366229 -0.072751 0.618285 -0.035469 -0.035468 22 O 0.255656 -0.050950 -0.035469 8.190573 -0.042487 23 O 0.255653 -0.050948 -0.035468 -0.042487 8.190558 Mulliken charges: 1 1 C -0.110652 2 C -0.149478 3 C -0.149465 4 C -0.110655 5 H 0.115826 6 H 0.115828 7 C 0.074772 8 H 0.168165 9 H 0.122802 10 H 0.122809 11 C -0.285535 12 H 0.146546 13 H 0.146374 14 C -0.285516 15 H 0.146531 16 H 0.146382 17 C 0.074773 18 H 0.168164 19 C 0.199142 20 H 0.140551 21 H 0.150538 22 O -0.473953 23 O -0.473950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026670 3 C -0.026663 4 C 0.005174 7 C 0.242937 11 C 0.007385 14 C 0.007397 17 C 0.242937 19 C 0.490231 22 O -0.473953 23 O -0.473950 Electronic spatial extent (au): = 1462.8652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= -0.0001 XZ= 2.5926 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5896 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5926 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3305 YYY= -0.0014 ZZZ= -4.5903 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3297 YYYY= -454.0201 ZZZZ= -400.8120 XXXY= 0.0009 XXXZ= 25.2477 YYYX= -0.0023 YYYZ= 0.0012 ZZZX= -1.4232 ZZZY= -0.0020 XXYY= -270.3030 XXZZ= -230.4580 YYZZ= -137.0173 XXYZ= 0.0021 YYXZ= 2.4754 ZZXY= -0.0009 N-N= 6.505348603557D+02 E-N=-2.466038221128D+03 KE= 4.958567394776D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176831 29.026284 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890007 7 O -10.186414 15.884507 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107170 2.296507 13 O -1.013195 2.785728 14 O -0.829085 1.400527 15 O -0.765909 1.721683 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756533 20 O -0.603989 1.457207 21 O -0.584677 1.408521 22 O -0.532375 1.336076 23 O -0.511542 1.178823 24 O -0.494177 0.996032 25 O -0.470196 1.352490 26 O -0.446711 1.573918 27 O -0.443553 1.143053 28 O -0.441043 1.573737 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719105 32 O -0.384147 1.292317 33 O -0.373292 1.575208 34 O -0.355257 2.366470 35 O -0.348820 1.413680 36 O -0.328580 1.796963 37 O -0.319425 1.470152 38 O -0.317080 1.391307 39 O -0.286259 1.368459 40 O -0.198006 1.279521 41 O -0.185597 1.798740 42 V -0.006986 1.479529 43 V 0.010188 1.673713 44 V 0.083787 0.940085 45 V 0.112325 0.984518 46 V 0.119134 1.770371 47 V 0.122466 1.842654 48 V 0.123157 0.999986 49 V 0.135170 1.073434 50 V 0.144243 1.535423 51 V 0.145258 1.041201 52 V 0.163943 1.653373 53 V 0.171442 1.388380 54 V 0.177647 1.367808 55 V 0.192701 1.270980 56 V 0.197772 2.353390 57 V 0.203001 1.219662 58 V 0.228889 1.314343 59 V 0.236117 1.143585 60 V 0.242722 1.412690 61 V 0.249114 1.439826 62 V 0.304389 1.683473 63 V 0.313625 1.479593 64 V 0.326617 1.752315 65 V 0.370133 2.525629 66 V 0.432158 1.929583 67 V 0.473980 1.814294 68 V 0.477971 1.842659 69 V 0.491401 1.616046 70 V 0.508307 2.036392 71 V 0.523167 2.095516 72 V 0.546532 2.522545 73 V 0.547871 1.755756 74 V 0.548668 2.108095 75 V 0.568907 2.371585 76 V 0.579344 2.171923 77 V 0.607434 2.323820 78 V 0.613354 1.950982 79 V 0.618225 1.942444 80 V 0.636305 2.358906 81 V 0.663089 2.521669 82 V 0.678634 2.532044 83 V 0.712830 2.399499 84 V 0.722927 2.418487 85 V 0.740942 2.512550 86 V 0.751900 2.579566 87 V 0.775363 2.174659 88 V 0.795746 2.393704 89 V 0.798773 2.614823 90 V 0.810711 2.532981 91 V 0.828473 2.500811 92 V 0.842111 2.285815 93 V 0.854432 2.766061 94 V 0.864505 2.706409 95 V 0.880606 2.597066 96 V 0.884448 2.489282 97 V 0.885197 2.710955 98 V 0.887089 2.868301 99 V 0.898056 2.577238 100 V 0.913856 2.700552 101 V 0.937165 2.656039 102 V 0.940304 2.589414 103 V 0.951236 2.714937 104 V 1.007936 2.256276 105 V 1.014390 2.336384 106 V 1.022948 2.836204 107 V 1.027251 2.464851 108 V 1.092089 3.076118 109 V 1.099206 2.654188 110 V 1.114140 2.823584 111 V 1.149206 2.616014 112 V 1.151875 2.999891 113 V 1.189465 2.470873 114 V 1.204054 2.548158 115 V 1.251268 2.394756 116 V 1.264387 2.522643 117 V 1.367263 2.620158 118 V 1.370461 2.851772 119 V 1.398334 2.557559 120 V 1.427036 2.655104 121 V 1.432163 2.569741 122 V 1.438601 2.643868 123 V 1.475739 2.604535 124 V 1.492041 2.727374 125 V 1.526425 2.731802 126 V 1.585296 2.729111 127 V 1.639989 2.848131 128 V 1.661094 2.867851 129 V 1.720443 2.847288 130 V 1.723417 2.956504 131 V 1.758449 2.890034 132 V 1.770892 3.084049 133 V 1.794189 3.089684 134 V 1.860007 3.080341 135 V 1.877783 3.223053 136 V 1.885342 3.369063 137 V 1.908422 3.243956 138 V 1.935621 3.247707 139 V 1.958247 3.419424 140 V 1.976522 3.549612 141 V 1.978381 3.699320 142 V 1.981013 3.551751 143 V 2.000535 3.502406 144 V 2.019366 3.666500 145 V 2.041610 3.521289 146 V 2.088900 3.490911 147 V 2.120238 3.689762 148 V 2.140827 3.517963 149 V 2.160187 3.640529 150 V 2.230131 3.506003 151 V 2.254877 3.549653 152 V 2.262026 3.557636 153 V 2.279916 3.600192 154 V 2.291931 3.680241 155 V 2.309615 3.817477 156 V 2.318551 3.601923 157 V 2.371169 3.779161 158 V 2.401507 3.844964 159 V 2.434357 3.875076 160 V 2.448087 3.771401 161 V 2.451442 3.854188 162 V 2.484078 3.927508 163 V 2.522244 3.909223 164 V 2.545379 4.007372 165 V 2.598900 4.362535 166 V 2.627405 4.427866 167 V 2.645181 4.262202 168 V 2.675686 4.223224 169 V 2.692959 4.304452 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765915 4.303024 173 V 2.803899 4.577679 174 V 2.866864 4.485886 175 V 2.879953 4.651926 176 V 2.944564 4.768118 177 V 3.105760 4.916551 178 V 3.131189 4.838726 179 V 4.006221 10.862461 180 V 4.105777 10.794557 181 V 4.127667 10.147716 182 V 4.252022 10.394597 183 V 4.268090 10.250249 184 V 4.362069 10.479365 185 V 4.370178 10.258845 186 V 4.448584 10.340603 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874520 11.552621 Total kinetic energy from orbitals= 4.958567394776D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RB3LYP|6-31G(d)|C9H12O2|FD915|08-Ma r-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity inte gral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.11 85399,-0.7028955357,-0.6575891826|C,-1.1763611771,-1.364304053,0.11539 15725|C,-1.1758173886,1.3647513508,0.1174339543|C,-2.118265393,0.70485 86369,-0.6565241847|H,-2.6842209969,-1.2427245524,-1.4145468451|H,-2.6 837624098,1.2460540884,-1.4126423314|C,0.7396422044,-0.6941099809,-0.9 987664164|H,0.459561637,-1.3434328438,-1.8114439704|H,-1.0733419512,2. 4449709105,0.0241632917|H,-1.0743035937,-2.4444252986,0.020547358|C,-0 .7290464883,0.7782433363,1.4410621606|H,0.2540782351,1.1821865425,1.70 66106772|H,-1.4181580217,1.1407546915,2.2164726347|C,-0.7295712565,-0. 7799338166,1.4399619333|H,0.2531897711,-1.184895283,1.7053174697|H,-1. 4192244777,-1.143063528,2.2146033085|C,0.7400338072,0.695110707,-0.997 7660144|H,0.4602864637,1.3457935717,-1.8094716986|C,2.4314389082,-0.00 09581654,0.3349834939|H,2.2637816236,-0.001693182,1.420784883|H,3.5082 147609,-0.0011124218,0.1201589134|O,1.8228409487,-1.1482768548,-0.2500 472265|O,1.8235006945,1.1475616803,-0.2483987806||Version=EM64W-G09Rev D.01|State=1-A|HF=-500.488669|RMSD=4.718e-009|RMSF=2.257e-006|Dipole=0 .1110811,0.0000283,-0.1022974|Quadrupole=-1.0473275,-1.327001,2.374328 5,-0.0018174,2.0478488,-0.0032003|PG=C01 [X(C9H12O2)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 1 hours 17 minutes 47.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 11:16:32 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\exo_full_molecule_B3LYP_transitionstate.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1185399,-0.7028955357,-0.6575891826 C,0,-1.1763611771,-1.364304053,0.1153915725 C,0,-1.1758173886,1.3647513508,0.1174339543 C,0,-2.118265393,0.7048586369,-0.6565241847 H,0,-2.6842209969,-1.2427245524,-1.4145468451 H,0,-2.6837624098,1.2460540884,-1.4126423314 C,0,0.7396422044,-0.6941099809,-0.9987664164 H,0,0.459561637,-1.3434328438,-1.8114439704 H,0,-1.0733419512,2.4449709105,0.0241632917 H,0,-1.0743035937,-2.4444252986,0.020547358 C,0,-0.7290464883,0.7782433363,1.4410621606 H,0,0.2540782351,1.1821865425,1.7066106772 H,0,-1.4181580217,1.1407546915,2.2164726347 C,0,-0.7295712565,-0.7799338166,1.4399619333 H,0,0.2531897711,-1.184895283,1.7053174697 H,0,-1.4192244777,-1.143063528,2.2146033085 C,0,0.7400338072,0.695110707,-0.9977660144 H,0,0.4602864637,1.3457935717,-1.8094716986 C,0,2.4314389082,-0.0009581654,0.3349834939 H,0,2.2637816236,-0.001693182,1.420784883 H,0,3.5082147609,-0.0011124218,0.1201589134 O,0,1.8228409487,-1.1482768548,-0.2500472265 O,0,1.8235006945,1.1475616803,-0.2483987806 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3155 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(3,17) 2.3157 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,17) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,22) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.5582 calculate D2E/DX2 analytically ! ! R18 R(12,20) 2.3499 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! R21 R(15,20) 2.3502 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.098 calculate D2E/DX2 analytically ! ! R26 R(19,22) 1.4244 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4535 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2863 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9722 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.2229 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.2485 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 99.649 calculate D2E/DX2 analytically ! ! A8 A(7,2,14) 93.7277 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.5325 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 119.2216 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.2529 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 98.9688 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 115.5329 calculate D2E/DX2 analytically ! ! A14 A(9,3,17) 99.6559 calculate D2E/DX2 analytically ! ! A15 A(11,3,17) 93.7163 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4544 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7792 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2855 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4756 calculate D2E/DX2 analytically ! ! A20 A(2,7,17) 106.8175 calculate D2E/DX2 analytically ! ! A21 A(2,7,22) 106.886 calculate D2E/DX2 analytically ! ! A22 A(8,7,17) 127.1113 calculate D2E/DX2 analytically ! ! A23 A(8,7,22) 114.2774 calculate D2E/DX2 analytically ! ! A24 A(17,7,22) 108.993 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 109.4899 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 107.6879 calculate D2E/DX2 analytically ! ! A27 A(3,11,14) 112.7299 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 105.6688 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 111.6655 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.2795 calculate D2E/DX2 analytically ! ! A31 A(11,12,20) 123.5195 calculate D2E/DX2 analytically ! ! A32 A(2,14,11) 112.7312 calculate D2E/DX2 analytically ! ! A33 A(2,14,15) 109.4941 calculate D2E/DX2 analytically ! ! A34 A(2,14,16) 107.6832 calculate D2E/DX2 analytically ! ! A35 A(11,14,15) 111.6644 calculate D2E/DX2 analytically ! ! A36 A(11,14,16) 109.2788 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 105.6695 calculate D2E/DX2 analytically ! ! A38 A(14,15,20) 123.5047 calculate D2E/DX2 analytically ! ! A39 A(3,17,7) 106.8151 calculate D2E/DX2 analytically ! ! A40 A(3,17,18) 88.4733 calculate D2E/DX2 analytically ! ! A41 A(3,17,23) 106.889 calculate D2E/DX2 analytically ! ! A42 A(7,17,18) 127.1134 calculate D2E/DX2 analytically ! ! A43 A(7,17,23) 108.9919 calculate D2E/DX2 analytically ! ! A44 A(18,17,23) 114.2779 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 110.0604 calculate D2E/DX2 analytically ! ! A46 A(20,19,22) 109.8869 calculate D2E/DX2 analytically ! ! A47 A(20,19,23) 109.887 calculate D2E/DX2 analytically ! ! A48 A(21,19,22) 109.7874 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 109.7872 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 107.3904 calculate D2E/DX2 analytically ! ! A51 A(12,20,15) 60.4797 calculate D2E/DX2 analytically ! ! A52 A(12,20,19) 104.4998 calculate D2E/DX2 analytically ! ! A53 A(15,20,19) 104.5093 calculate D2E/DX2 analytically ! ! A54 A(7,22,19) 106.882 calculate D2E/DX2 analytically ! ! A55 A(17,23,19) 106.8825 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2533 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -171.6781 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 34.4337 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8355 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -5.5893 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -159.4775 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0012 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1633 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1601 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0021 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9746 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,17) 56.5246 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,22) 173.08 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,8) 49.9088 calculate D2E/DX2 analytically ! ! D15 D(10,2,7,17) 178.4079 calculate D2E/DX2 analytically ! ! D16 D(10,2,7,22) -65.0366 calculate D2E/DX2 analytically ! ! D17 D(14,2,7,8) 166.602 calculate D2E/DX2 analytically ! ! D18 D(14,2,7,17) -64.8989 calculate D2E/DX2 analytically ! ! D19 D(14,2,7,22) 51.6565 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -32.6259 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -157.5792 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 87.9907 calculate D2E/DX2 analytically ! ! D23 D(7,2,14,11) 70.0192 calculate D2E/DX2 analytically ! ! D24 D(7,2,14,15) -54.9341 calculate D2E/DX2 analytically ! ! D25 D(7,2,14,16) -169.3642 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 172.5678 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 47.6146 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -66.8156 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 171.6755 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) 5.5857 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -34.4275 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 159.4827 calculate D2E/DX2 analytically ! ! D33 D(17,3,4,1) 65.245 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,6) -100.8448 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) 157.5511 calculate D2E/DX2 analytically ! ! D36 D(4,3,11,13) -88.0192 calculate D2E/DX2 analytically ! ! D37 D(4,3,11,14) 32.6007 calculate D2E/DX2 analytically ! ! D38 D(9,3,11,12) -47.6345 calculate D2E/DX2 analytically ! ! D39 D(9,3,11,13) 66.7952 calculate D2E/DX2 analytically ! ! D40 D(9,3,11,14) -172.585 calculate D2E/DX2 analytically ! ! D41 D(17,3,11,12) 54.9162 calculate D2E/DX2 analytically ! ! D42 D(17,3,11,13) 169.3459 calculate D2E/DX2 analytically ! ! D43 D(17,3,11,14) -70.0343 calculate D2E/DX2 analytically ! ! D44 D(4,3,17,7) -56.5205 calculate D2E/DX2 analytically ! ! D45 D(4,3,17,18) 71.9796 calculate D2E/DX2 analytically ! ! D46 D(4,3,17,23) -173.0749 calculate D2E/DX2 analytically ! ! D47 D(9,3,17,7) -178.4034 calculate D2E/DX2 analytically ! ! D48 D(9,3,17,18) -49.9034 calculate D2E/DX2 analytically ! ! D49 D(9,3,17,23) 65.0421 calculate D2E/DX2 analytically ! ! D50 D(11,3,17,7) 64.9044 calculate D2E/DX2 analytically ! ! D51 D(11,3,17,18) -166.5955 calculate D2E/DX2 analytically ! ! D52 D(11,3,17,23) -51.65 calculate D2E/DX2 analytically ! ! D53 D(2,7,17,3) -0.0012 calculate D2E/DX2 analytically ! ! D54 D(2,7,17,18) -101.1738 calculate D2E/DX2 analytically ! ! D55 D(2,7,17,23) 115.148 calculate D2E/DX2 analytically ! ! D56 D(8,7,17,3) 101.1755 calculate D2E/DX2 analytically ! ! D57 D(8,7,17,18) 0.0029 calculate D2E/DX2 analytically ! ! D58 D(8,7,17,23) -143.6753 calculate D2E/DX2 analytically ! ! D59 D(22,7,17,3) -115.1487 calculate D2E/DX2 analytically ! ! D60 D(22,7,17,18) 143.6786 calculate D2E/DX2 analytically ! ! D61 D(22,7,17,23) 0.0005 calculate D2E/DX2 analytically ! ! D62 D(2,7,22,19) -109.4367 calculate D2E/DX2 analytically ! ! D63 D(8,7,22,19) 154.4544 calculate D2E/DX2 analytically ! ! D64 D(17,7,22,19) 5.6666 calculate D2E/DX2 analytically ! ! D65 D(3,11,12,20) -101.5009 calculate D2E/DX2 analytically ! ! D66 D(13,11,12,20) 142.7765 calculate D2E/DX2 analytically ! ! D67 D(14,11,12,20) 24.0639 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) 0.0161 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 123.7772 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -119.6826 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -123.7393 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 0.0219 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 116.562 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 119.7204 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -116.5185 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) 0.0217 calculate D2E/DX2 analytically ! ! D77 D(11,12,20,15) -26.0266 calculate D2E/DX2 analytically ! ! D78 D(11,12,20,19) 72.6553 calculate D2E/DX2 analytically ! ! D79 D(2,14,15,20) 101.4769 calculate D2E/DX2 analytically ! ! D80 D(11,14,15,20) -24.092 calculate D2E/DX2 analytically ! ! D81 D(16,14,15,20) -142.8036 calculate D2E/DX2 analytically ! ! D82 D(14,15,20,12) 26.0383 calculate D2E/DX2 analytically ! ! D83 D(14,15,20,19) -72.6275 calculate D2E/DX2 analytically ! ! D84 D(3,17,23,19) 109.4342 calculate D2E/DX2 analytically ! ! D85 D(7,17,23,19) -5.6673 calculate D2E/DX2 analytically ! ! D86 D(18,17,23,19) -154.4579 calculate D2E/DX2 analytically ! ! D87 D(21,19,20,12) 148.654 calculate D2E/DX2 analytically ! ! D88 D(21,19,20,15) -148.6545 calculate D2E/DX2 analytically ! ! D89 D(22,19,20,12) -90.3256 calculate D2E/DX2 analytically ! ! D90 D(22,19,20,15) -27.6341 calculate D2E/DX2 analytically ! ! D91 D(23,19,20,12) 27.6338 calculate D2E/DX2 analytically ! ! D92 D(23,19,20,15) 90.3253 calculate D2E/DX2 analytically ! ! D93 D(20,19,22,7) 110.4227 calculate D2E/DX2 analytically ! ! D94 D(21,19,22,7) -128.3929 calculate D2E/DX2 analytically ! ! D95 D(23,19,22,7) -9.0732 calculate D2E/DX2 analytically ! ! D96 D(20,19,23,17) -110.4222 calculate D2E/DX2 analytically ! ! D97 D(21,19,23,17) 128.3934 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,17) 9.0735 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 -2.118540 -0.702896 -0.657589 2 6 0 -1.176361 -1.364304 0.115392 3 6 0 -1.175817 1.364751 0.117434 4 6 0 -2.118265 0.704859 -0.656524 5 1 0 -2.684221 -1.242725 -1.414547 6 1 0 -2.683762 1.246054 -1.412642 7 6 0 0.739642 -0.694110 -0.998766 8 1 0 0.459562 -1.343433 -1.811444 9 1 0 -1.073342 2.444971 0.024163 10 1 0 -1.074304 -2.444425 0.020547 11 6 0 -0.729046 0.778243 1.441062 12 1 0 0.254078 1.182187 1.706611 13 1 0 -1.418158 1.140755 2.216473 14 6 0 -0.729571 -0.779934 1.439962 15 1 0 0.253190 -1.184895 1.705317 16 1 0 -1.419224 -1.143064 2.214603 17 6 0 0.740034 0.695111 -0.997766 18 1 0 0.460286 1.345794 -1.809472 19 6 0 2.431439 -0.000958 0.334983 20 1 0 2.263782 -0.001693 1.420785 21 1 0 3.508215 -0.001112 0.120159 22 8 0 1.822841 -1.148277 -0.250047 23 8 0 1.823501 1.147562 -0.248399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386601 0.000000 3 C 2.400948 2.729056 0.000000 4 C 1.407755 2.400931 1.386607 0.000000 5 H 1.088299 2.151542 3.379523 2.165175 0.000000 6 H 2.165176 3.379514 2.151539 1.088299 2.488779 7 C 2.878486 2.315508 3.025525 3.200294 3.492376 8 H 2.896252 2.527721 3.705306 3.489202 3.170337 9 H 3.386191 3.811760 1.089071 2.140839 4.273630 10 H 2.140847 1.089070 3.811761 3.386188 2.468889 11 C 2.920411 2.558906 1.515120 2.516979 4.007683 12 H 3.843474 3.326071 2.145557 3.382346 4.924979 13 H 3.485658 3.278464 2.124822 2.989024 4.524179 14 C 2.516921 1.515123 2.558885 2.920331 3.490423 15 H 3.382418 2.145616 3.326279 3.843601 4.285473 16 H 2.988692 2.124763 3.278186 3.485233 3.844591 17 C 3.200248 3.025372 2.315724 2.878613 3.956568 18 H 3.489170 3.705178 2.527877 2.896380 4.091982 19 C 4.709588 3.863050 3.863261 4.709679 5.547325 20 H 4.900619 3.923690 3.923867 4.900690 5.836265 21 H 5.723439 4.878890 4.879113 5.723540 6.499476 22 O 3.987347 3.029097 3.929670 4.373975 4.656027 23 O 4.373936 3.929502 3.029342 3.987489 5.233825 6 7 8 9 10 6 H 0.000000 7 C 3.956669 0.000000 8 H 4.092062 1.077270 0.000000 9 H 2.468859 3.766580 4.480095 0.000000 10 H 4.273643 2.719008 2.630802 4.889398 0.000000 11 C 3.490471 3.205875 4.061169 2.214525 3.538737 12 H 4.285409 3.327961 4.335630 2.487428 4.214228 13 H 3.844908 4.284926 5.091280 2.574121 4.218274 14 C 4.007598 2.848394 3.507593 3.538739 2.214523 15 H 4.925127 2.790981 3.526377 4.214486 2.487389 16 H 4.523699 3.897180 4.447363 4.218015 2.574178 17 C 3.492569 1.389221 2.212780 2.719316 3.766360 18 H 3.170562 2.212801 2.689227 2.631050 4.479921 19 C 5.547479 2.263079 3.209001 4.285168 4.284814 20 H 5.836384 2.942222 3.937357 4.367277 4.366969 21 H 6.499653 3.065491 3.850610 5.194536 5.194148 22 O 5.233920 1.392899 2.081964 4.623256 3.185384 23 O 4.656241 2.264852 3.241681 3.185790 4.622983 11 12 13 14 15 11 C 0.000000 12 H 1.095546 0.000000 13 H 1.098886 1.748728 0.000000 14 C 1.558178 2.211014 2.183155 0.000000 15 H 2.211003 2.367082 2.909180 1.095549 0.000000 16 H 2.183147 2.909431 2.283819 1.098888 1.748740 17 C 2.848331 2.790528 3.897143 3.205934 3.328378 18 H 3.507506 3.525922 4.447339 4.061194 4.336014 19 C 3.437911 2.832330 4.434288 3.437989 2.832718 20 H 3.092852 2.349931 3.936367 3.092925 2.350193 21 H 4.506280 3.808731 5.474262 4.506359 3.809102 22 O 3.617107 3.423534 4.671987 3.083280 2.507707 23 O 3.083208 2.507259 4.072344 3.617178 3.423922 16 17 18 19 20 16 H 0.000000 17 C 4.284927 0.000000 18 H 5.091184 1.077271 0.000000 19 C 4.434522 2.263092 3.209029 0.000000 20 H 3.936675 2.942232 3.937369 1.098669 0.000000 21 H 5.474523 3.065503 3.850649 1.097996 1.800067 22 O 4.072532 2.264869 3.241720 1.424427 2.073828 23 O 4.672110 1.392898 2.081970 1.424437 2.073839 21 22 23 21 H 0.000000 22 O 2.072082 0.000000 23 O 2.072088 2.295839 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 -2.109574 -0.704031 -0.726602 2 6 0 -1.193906 -1.364519 0.078363 3 6 0 -1.194149 1.364537 0.078118 4 6 0 -2.109706 0.703724 -0.726717 5 1 0 -2.649186 -1.244657 -1.501804 6 1 0 -2.649447 1.244123 -1.501986 7 6 0 0.758510 -0.694697 -0.970917 8 1 0 0.506248 -1.344780 -1.792055 9 1 0 -1.088862 2.444708 -0.012545 10 1 0 -1.088414 -2.444690 -0.012063 11 6 0 -0.792250 0.779264 1.416595 12 1 0 0.181224 1.183716 1.714903 13 1 0 -1.507290 1.142222 2.167947 14 6 0 -0.792327 -0.778913 1.416793 15 1 0 0.181003 -1.183366 1.715579 16 1 0 -1.507692 -1.141597 2.167971 17 6 0 0.758502 0.694524 -0.971077 18 1 0 0.506198 1.344447 -1.792329 19 6 0 2.404044 0.000061 0.418706 20 1 0 2.199757 0.000184 1.498216 21 1 0 3.487470 0.000042 0.240425 22 8 0 1.815884 -1.147923 -0.185606 23 8 0 1.815883 1.147916 -0.185874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127523 0.9486931 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986517581591 -1.330425867586 -1.373078357167 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 -3.986517581591 -1.330425867586 -1.373078357167 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 -3.986517581591 -1.330425867586 -1.373078357167 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986517581591 -1.330425867586 -1.373078357167 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256154847957 -2.578567730954 0.148083901140 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 -2.256154847957 -2.578567730954 0.148083901140 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 -2.256154847957 -2.578567730954 0.148083901140 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256154847957 -2.578567730954 0.148083901140 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256615510038 2.578601089084 0.147622095739 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 -2.256615510038 2.578601089084 0.147622095739 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 -2.256615510038 2.578601089084 0.147622095739 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256615510038 2.578601089084 0.147622095739 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986767274384 1.329844772198 -1.373295319776 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 -3.986767274384 1.329844772198 -1.373295319776 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 -3.986767274384 1.329844772198 -1.373295319776 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986767274384 1.329844772198 -1.373295319776 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006236826599 -2.352060358489 -2.837997577978 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 -5.006236826599 -2.352060358489 -2.837997577978 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006730103469 2.351051096268 -2.838341878896 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 -5.006730103469 2.351051096268 -2.838341878896 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433376038699 -1.312787066366 -1.834767738083 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 1.433376038699 -1.312787066366 -1.834767738083 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 1.433376038699 -1.312787066366 -1.834767738083 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433376038699 -1.312787066366 -1.834767738083 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.956670681309 -2.541265408164 -3.386492533631 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 0.956670681309 -2.541265408164 -3.386492533631 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -2.057651353161 4.619828734420 -0.023706421929 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -2.057651353161 4.619828734420 -0.023706421929 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.056804967938 -4.619793677796 -0.022796628138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.056804967938 -4.619793677796 -0.022796628138 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -1.497135520547 1.472596382921 2.676976883940 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 -1.497135520547 1.472596382921 2.676976883940 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 -1.497135520547 1.472596382921 2.676976883940 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -1.497135520547 1.472596382921 2.676976883940 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.342463749817 2.236898733557 3.240697697187 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 0.342463749817 2.236898733557 3.240697697187 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.848365121270 2.158486944504 4.096826941023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.848365121270 2.158486944504 4.096826941023 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 39 S 6 bf 105 - 105 -1.497281426270 -1.471932576191 2.677351297551 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 40 SP 3 bf 106 - 109 -1.497281426270 -1.471932576191 2.677351297551 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 41 SP 1 bf 110 - 113 -1.497281426270 -1.471932576191 2.677351297551 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 42 D 1 bf 114 - 119 -1.497281426270 -1.471932576191 2.677351297551 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 0.342045549697 -2.236238431627 3.241974908226 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 0.342045549697 -2.236238431627 3.241974908226 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -2.849124067189 -2.157305876910 4.096871854470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -2.849124067189 -2.157305876910 4.096871854470 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.433360843795 1.312460339457 -1.835069646946 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 1.433360843795 1.312460339457 -1.835069646946 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 1.433360843795 1.312460339457 -1.835069646946 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.433360843795 1.312460339457 -1.835069646946 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.956576224095 2.540637550305 -3.387011637654 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 0.956576224095 2.540637550305 -3.387011637654 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.542984203782 0.000115845041 0.791240378161 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 C19 Shell 54 SP 3 bf 142 - 145 4.542984203782 0.000115845041 0.791240378161 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 C19 Shell 55 SP 1 bf 146 - 149 4.542984203782 0.000115845041 0.791240378161 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.542984203782 0.000115845041 0.791240378161 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 4.156937634169 0.000347508332 2.831217856356 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 4.156937634169 0.000347508332 2.831217856356 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.590362468029 0.000078696181 0.454337939821 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.590362468029 0.000078696181 0.454337939821 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.431523183536 -2.169259712016 -0.350743967629 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.431523183536 -2.169259712016 -0.350743967629 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.431523183536 -2.169259712016 -0.350743967629 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.431523183536 -2.169259712016 -0.350743967629 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.431522138912 2.169247632490 -0.351251218147 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.431522138912 2.169247632490 -0.351251218147 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.431522138912 2.169247632490 -0.351251218147 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.431522138912 2.169247632490 -0.351251218147 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5348603557 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:\3rd Year\Computational_Transition_States\Exercise 2\exo_full_molecule_B3LYP_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.89D-13 9.83D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.51D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86450 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15188 1.18947 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30962 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52224 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00082 -0.00084 0.00019 0.00040 0.00110 7 3PX 0.00034 -0.00032 0.00024 -0.00002 0.00054 8 3PY 0.00027 0.00002 0.00025 -0.00018 0.00035 9 3PZ 0.00024 -0.00015 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00001 0.00000 -0.00006 0.00006 16 2 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00082 0.00081 -0.00079 0.00149 -0.00368 22 3PX -0.00006 -0.00012 -0.00019 0.00090 -0.00075 23 3PY -0.00039 0.00030 -0.00067 0.00037 -0.00137 24 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 32 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00115 0.00008 -0.00079 0.00147 0.00369 37 3PX -0.00003 -0.00012 -0.00019 0.00090 0.00076 38 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 39 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 47 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 49 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 51 3S -0.00117 -0.00010 0.00019 0.00041 -0.00110 52 3PX -0.00046 -0.00002 0.00024 -0.00002 -0.00054 53 3PY 0.00019 -0.00019 -0.00025 0.00017 0.00035 54 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 55 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 60 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 62 2S 0.00010 -0.00002 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 64 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 65 7 C 1S -0.00001 0.00001 -0.00012 0.70410 -0.70030 66 2S -0.00007 0.00030 -0.00038 0.03471 -0.03550 67 2PX 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0.00000 0.00000 0.00000 0.00001 -0.00008 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00063 0.00000 0.00000 0.00000 177 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00629 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00014 0.00000 0.00000 180 3S 0.00000 -0.00516 0.00000 -0.00002 -0.00029 181 3PX 0.00052 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02518 0.00000 -0.00006 0.00002 183 3PZ 0.00000 0.00000 0.00163 0.00000 0.00000 184 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00079 172 4XY 0.00000 0.00161 173 4XZ 0.00000 0.00000 0.00045 174 4YZ 0.00000 0.00000 0.00000 0.00151 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07557 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04159 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04102 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00047 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50359 177 2PX 0.00000 0.64791 178 2PY 0.00000 0.00000 0.66562 179 2PZ 0.00000 0.00000 0.00000 0.71650 180 3S 0.45246 0.00000 0.00000 0.00000 0.75617 181 3PX 0.00000 0.20361 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21182 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23210 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26577 182 3PY 0.00000 0.26980 183 3PZ 0.00000 0.00000 0.30849 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32195 8 3PY 0.20204 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61237 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68244 36 3S 0.59618 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25796 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74796 50 2PZ 0.68314 51 3S 0.50002 52 3PX 0.32197 53 3PY 0.20202 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00154 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59316 68 2PY 0.75710 69 2PZ 0.65429 70 3S 0.49498 71 3PX 0.25385 72 3PY 0.17400 73 3PZ 0.26763 74 4XX -0.00742 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52971 81 2S 0.30213 82 9 H 1S 0.53359 83 2S 0.34361 84 10 H 1S 0.53359 85 2S 0.34361 86 11 C 1S 1.99220 87 2S 0.68132 88 2PX 0.72499 89 2PY 0.68460 90 2PZ 0.69614 91 3S 0.58935 92 3PX 0.33284 93 3PY 0.27010 94 3PZ 0.28727 95 4XX 0.00505 96 4YY -0.00217 97 4ZZ -0.00062 98 4XY 0.00716 99 4XZ 0.00968 100 4YZ 0.00762 101 12 H 1S 0.53199 102 2S 0.32146 103 13 H 1S 0.52953 104 2S 0.32410 105 14 C 1S 1.99220 106 2S 0.68132 107 2PX 0.72499 108 2PY 0.68460 109 2PZ 0.69614 110 3S 0.58935 111 3PX 0.33283 112 3PY 0.27009 113 3PZ 0.28728 114 4XX 0.00505 115 4YY -0.00217 116 4ZZ -0.00062 117 4XY 0.00716 118 4XZ 0.00969 119 4YZ 0.00762 120 15 H 1S 0.53199 121 2S 0.32148 122 16 H 1S 0.52953 123 2S 0.32409 124 17 C 1S 1.99219 125 2S 0.70394 126 2PX 0.59317 127 2PY 0.75708 128 2PZ 0.65431 129 3S 0.49498 130 3PX 0.25386 131 3PY 0.17399 132 3PZ 0.26763 133 4XX -0.00743 134 4YY 0.00526 135 4ZZ -0.00003 136 4XY 0.01112 137 4XZ 0.01091 138 4YZ 0.01425 139 18 H 1S 0.52970 140 2S 0.30213 141 19 C 1S 1.99193 142 2S 0.70992 143 2PX 0.73003 144 2PY 0.53059 145 2PZ 0.72491 146 3S 0.45533 147 3PX 0.24767 148 3PY 0.09849 149 3PZ 0.23699 150 4XX 0.01406 151 4YY 0.00335 152 4ZZ 0.01373 153 4XY 0.01768 154 4XZ 0.00681 155 4YZ 0.01937 156 20 H 1S 0.54161 157 2S 0.31784 158 21 H 1S 0.54013 159 2S 0.30933 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93698 163 2PY 0.96356 164 2PZ 1.01236 165 3S 1.00625 166 3PX 0.52123 167 3PY 0.55959 168 3PZ 0.56879 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93697 178 2PY 0.96358 179 2PZ 1.01233 180 3S 1.00625 181 3PX 0.52123 182 3PY 0.55961 183 3PZ 0.56877 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906267 0.553401 -0.043943 0.509928 0.367131 -0.051752 2 C 0.553401 4.999290 -0.022711 -0.043944 -0.052128 0.006077 3 C -0.043943 -0.022711 4.999247 0.553435 0.006077 -0.052126 4 C 0.509928 -0.043944 0.553435 4.906196 -0.051750 0.367130 5 H 0.367131 -0.052128 0.006077 -0.051750 0.624218 -0.007408 6 H -0.051752 0.006077 -0.052126 0.367130 -0.007408 0.624219 7 C -0.016904 0.109667 -0.006325 -0.022830 0.000631 -0.000074 8 H -0.004215 -0.018631 0.001041 0.002106 0.000298 0.000020 9 H 0.007379 0.000137 0.361913 -0.042415 -0.000145 -0.007995 10 H -0.042416 0.361915 0.000137 0.007379 -0.007994 -0.000145 11 C -0.031232 -0.033020 0.374478 -0.023519 -0.000156 0.005698 12 H 0.001074 0.001387 -0.033822 0.003492 0.000017 -0.000199 13 H 0.001687 0.002385 -0.039429 -0.005860 -0.000001 -0.000050 14 C -0.023518 0.374473 -0.033027 -0.031229 0.005698 -0.000156 15 H 0.003494 -0.033811 0.001390 0.001073 -0.000199 0.000017 16 H -0.005866 -0.039439 0.002383 0.001689 -0.000050 -0.000001 17 C -0.022839 -0.006324 0.109650 -0.016884 -0.000074 0.000631 18 H 0.002107 0.001041 -0.018621 -0.004214 0.000020 0.000298 19 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 20 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 21 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 22 O 0.000580 -0.010800 -0.000388 0.000474 -0.000014 0.000001 23 O 0.000474 -0.000389 -0.010793 0.000580 0.000001 -0.000014 7 8 9 10 11 12 1 C -0.016904 -0.004215 0.007379 -0.042416 -0.031232 0.001074 2 C 0.109667 -0.018631 0.000137 0.361915 -0.033020 0.001387 3 C -0.006325 0.001041 0.361913 0.000137 0.374478 -0.033822 4 C -0.022830 0.002106 -0.042415 0.007379 -0.023519 0.003492 5 H 0.000631 0.000298 -0.000145 -0.007994 -0.000156 0.000017 6 H -0.000074 0.000020 -0.007995 -0.000145 0.005698 -0.000199 7 C 4.923713 0.381034 0.001099 -0.008905 -0.014419 0.000553 8 H 0.381034 0.540699 -0.000034 -0.000381 0.000286 -0.000050 9 H 0.001099 -0.000034 0.613634 -0.000004 -0.051200 -0.000664 10 H -0.008905 -0.000381 -0.000004 0.613631 0.005215 -0.000156 11 C -0.014419 0.000286 -0.051200 0.005215 5.060602 0.352741 12 H 0.000553 -0.000050 -0.000664 -0.000156 0.352741 0.605955 13 H 0.000341 0.000003 -0.000657 -0.000112 0.375817 -0.042571 14 C -0.004126 0.000462 0.005215 -0.051199 0.333679 -0.027675 15 H -0.010500 0.000522 -0.000156 -0.000667 -0.027677 -0.012412 16 H 0.002065 -0.000059 -0.000112 -0.000655 -0.034060 0.004406 17 C 0.490221 -0.042178 -0.008899 0.001100 -0.004115 -0.010515 18 H -0.042177 -0.000192 -0.000379 -0.000034 0.000460 0.000523 19 C -0.058176 0.005649 -0.000038 -0.000038 -0.000449 -0.000292 20 H 0.004888 -0.000394 0.000009 0.000009 0.000523 -0.001806 21 H 0.003982 0.000081 0.000000 0.000000 0.000065 0.000259 22 O 0.230648 -0.036732 -0.000011 0.000524 0.000320 0.000124 23 O -0.039178 0.002500 0.000523 -0.000011 -0.004502 0.013086 13 14 15 16 17 18 1 C 0.001687 -0.023518 0.003494 -0.005866 -0.022839 0.002107 2 C 0.002385 0.374473 -0.033811 -0.039439 -0.006324 0.001041 3 C -0.039429 -0.033027 0.001390 0.002383 0.109650 -0.018621 4 C -0.005860 -0.031229 0.001073 0.001689 -0.016884 -0.004214 5 H -0.000001 0.005698 -0.000199 -0.000050 -0.000074 0.000020 6 H -0.000050 -0.000156 0.000017 -0.000001 0.000631 0.000298 7 C 0.000341 -0.004126 -0.010500 0.002065 0.490221 -0.042177 8 H 0.000003 0.000462 0.000522 -0.000059 -0.042178 -0.000192 9 H -0.000657 0.005215 -0.000156 -0.000112 -0.008899 -0.000379 10 H -0.000112 -0.051199 -0.000667 -0.000655 0.001100 -0.000034 11 C 0.375817 0.333679 -0.027677 -0.034060 -0.004115 0.000460 12 H -0.042571 -0.027675 -0.012412 0.004406 -0.010515 0.000523 13 H 0.602096 -0.034061 0.004404 -0.012447 0.002064 -0.000059 14 C -0.034061 5.060580 0.352752 0.375820 -0.014423 0.000286 15 H 0.004404 0.352752 0.605942 -0.042566 0.000554 -0.000050 16 H -0.012447 0.375820 -0.042566 0.602093 0.000341 0.000003 17 C 0.002064 -0.014423 0.000554 0.000341 4.923717 0.381031 18 H -0.000059 0.000286 -0.000050 0.000003 0.381031 0.540690 19 C -0.000014 -0.000449 -0.000291 -0.000014 -0.058174 0.005649 20 H 0.000088 0.000521 -0.001802 0.000088 0.004888 -0.000394 21 H -0.000002 0.000066 0.000259 -0.000002 0.003983 0.000081 22 O -0.000028 -0.004492 0.013071 0.000029 -0.039177 0.002500 23 O 0.000029 0.000321 0.000123 -0.000028 0.230651 -0.036732 19 20 21 22 23 1 C -0.000126 -0.000062 0.000006 0.000580 0.000474 2 C 0.000260 0.000715 -0.000074 -0.010800 -0.000389 3 C 0.000260 0.000715 -0.000074 -0.000388 -0.010793 4 C -0.000126 -0.000062 0.000006 0.000474 0.000580 5 H 0.000000 0.000000 0.000000 -0.000014 0.000001 6 H 0.000000 0.000000 0.000000 0.000001 -0.000014 7 C -0.058176 0.004888 0.003982 0.230648 -0.039178 8 H 0.005649 -0.000394 0.000081 -0.036732 0.002500 9 H -0.000038 0.000009 0.000000 -0.000011 0.000523 10 H -0.000038 0.000009 0.000000 0.000524 -0.000011 11 C -0.000449 0.000523 0.000065 0.000320 -0.004502 12 H -0.000292 -0.001806 0.000259 0.000124 0.013086 13 H -0.000014 0.000088 -0.000002 -0.000028 0.000029 14 C -0.000449 0.000521 0.000066 -0.004492 0.000321 15 H -0.000291 -0.001802 0.000259 0.013071 0.000123 16 H -0.000014 0.000088 -0.000002 0.000029 -0.000028 17 C -0.058174 0.004888 0.003983 -0.039177 0.230651 18 H 0.005649 -0.000394 0.000081 0.002500 -0.036732 19 C 4.669072 0.360618 0.366229 0.255656 0.255653 20 H 0.360618 0.665555 -0.072751 -0.050950 -0.050948 21 H 0.366229 -0.072751 0.618285 -0.035469 -0.035468 22 O 0.255656 -0.050950 -0.035469 8.190573 -0.042487 23 O 0.255653 -0.050948 -0.035468 -0.042487 8.190558 Mulliken charges: 1 1 C -0.110653 2 C -0.149478 3 C -0.149465 4 C -0.110655 5 H 0.115826 6 H 0.115828 7 C 0.074772 8 H 0.168165 9 H 0.122802 10 H 0.122809 11 C -0.285535 12 H 0.146546 13 H 0.146374 14 C -0.285516 15 H 0.146531 16 H 0.146382 17 C 0.074773 18 H 0.168163 19 C 0.199142 20 H 0.140551 21 H 0.150538 22 O -0.473953 23 O -0.473950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C -0.026663 4 C 0.005174 7 C 0.242937 11 C 0.007385 14 C 0.007397 17 C 0.242937 19 C 0.490231 22 O -0.473953 23 O -0.473950 APT charges: 1 1 C -0.099234 2 C 0.123539 3 C 0.123489 4 C -0.099142 5 H 0.001912 6 H 0.001912 7 C 0.345729 8 H 0.008169 9 H -0.027094 10 H -0.027085 11 C 0.068938 12 H -0.021292 13 H -0.041896 14 C 0.068951 15 H -0.021305 16 H -0.041898 17 C 0.345744 18 H 0.008173 19 C 0.788415 20 H -0.070689 21 H -0.078331 22 O -0.678473 23 O -0.678532 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097322 2 C 0.096454 3 C 0.096395 4 C -0.097230 7 C 0.353898 11 C 0.005750 14 C 0.005748 17 C 0.353917 19 C 0.639395 22 O -0.678473 23 O -0.678532 Electronic spatial extent (au): = 1462.8652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= -0.0001 XZ= 2.5925 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7849 ZZ= 3.3745 XY= -0.0001 XZ= 2.5925 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3306 YYY= -0.0014 ZZZ= -4.5903 XYY= -4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3299 YYYY= -454.0201 ZZZZ= -400.8120 XXXY= 0.0009 XXXZ= 25.2477 YYYX= -0.0023 YYYZ= 0.0012 ZZZX= -1.4231 ZZZY= -0.0020 XXYY= -270.3031 XXZZ= -230.4580 YYZZ= -137.0173 XXYZ= 0.0021 YYXZ= 2.4754 ZZXY= -0.0009 N-N= 6.505348603557D+02 E-N=-2.466038212661D+03 KE= 4.958567371012D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176830 29.026285 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890008 7 O -10.186415 15.884506 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107170 2.296507 13 O -1.013195 2.785728 14 O -0.829085 1.400527 15 O -0.765909 1.721683 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756532 20 O -0.603989 1.457207 21 O -0.584677 1.408521 22 O -0.532375 1.336076 23 O -0.511542 1.178823 24 O -0.494177 0.996032 25 O -0.470196 1.352490 26 O -0.446711 1.573919 27 O -0.443553 1.143049 28 O -0.441043 1.573741 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719103 32 O -0.384147 1.292319 33 O -0.373292 1.575207 34 O -0.355257 2.366470 35 O -0.348820 1.413680 36 O -0.328580 1.796963 37 O -0.319425 1.470153 38 O -0.317080 1.391308 39 O -0.286259 1.368459 40 O -0.198006 1.279521 41 O -0.185597 1.798740 42 V -0.006986 1.479529 43 V 0.010188 1.673713 44 V 0.083787 0.940085 45 V 0.112325 0.984518 46 V 0.119134 1.770369 47 V 0.122466 1.842656 48 V 0.123157 0.999986 49 V 0.135170 1.073434 50 V 0.144243 1.535422 51 V 0.145258 1.041201 52 V 0.163943 1.653374 53 V 0.171442 1.388379 54 V 0.177647 1.367808 55 V 0.192701 1.270979 56 V 0.197772 2.353390 57 V 0.203001 1.219662 58 V 0.228889 1.314343 59 V 0.236117 1.143585 60 V 0.242722 1.412690 61 V 0.249114 1.439826 62 V 0.304389 1.683472 63 V 0.313625 1.479593 64 V 0.326617 1.752314 65 V 0.370133 2.525629 66 V 0.432158 1.929583 67 V 0.473981 1.814294 68 V 0.477971 1.842660 69 V 0.491401 1.616046 70 V 0.508307 2.036392 71 V 0.523167 2.095516 72 V 0.546532 2.522545 73 V 0.547871 1.755756 74 V 0.548668 2.108095 75 V 0.568907 2.371585 76 V 0.579344 2.171923 77 V 0.607434 2.323820 78 V 0.613354 1.950982 79 V 0.618225 1.942444 80 V 0.636305 2.358907 81 V 0.663089 2.521669 82 V 0.678634 2.532044 83 V 0.712831 2.399499 84 V 0.722927 2.418486 85 V 0.740942 2.512550 86 V 0.751900 2.579566 87 V 0.775363 2.174659 88 V 0.795746 2.393704 89 V 0.798773 2.614824 90 V 0.810711 2.532981 91 V 0.828473 2.500811 92 V 0.842111 2.285815 93 V 0.854432 2.766061 94 V 0.864505 2.706409 95 V 0.880606 2.597067 96 V 0.884448 2.489281 97 V 0.885197 2.710955 98 V 0.887089 2.868301 99 V 0.898056 2.577239 100 V 0.913856 2.700552 101 V 0.937165 2.656039 102 V 0.940304 2.589414 103 V 0.951236 2.714937 104 V 1.007936 2.256276 105 V 1.014390 2.336384 106 V 1.022948 2.836204 107 V 1.027251 2.464851 108 V 1.092089 3.076118 109 V 1.099206 2.654188 110 V 1.114140 2.823584 111 V 1.149206 2.616014 112 V 1.151875 2.999891 113 V 1.189465 2.470873 114 V 1.204054 2.548158 115 V 1.251268 2.394756 116 V 1.264387 2.522643 117 V 1.367263 2.620158 118 V 1.370461 2.851772 119 V 1.398334 2.557559 120 V 1.427037 2.655104 121 V 1.432163 2.569741 122 V 1.438601 2.643868 123 V 1.475739 2.604535 124 V 1.492041 2.727374 125 V 1.526425 2.731802 126 V 1.585296 2.729111 127 V 1.639989 2.848131 128 V 1.661094 2.867851 129 V 1.720443 2.847288 130 V 1.723417 2.956504 131 V 1.758449 2.890034 132 V 1.770892 3.084049 133 V 1.794189 3.089684 134 V 1.860007 3.080341 135 V 1.877783 3.223053 136 V 1.885342 3.369063 137 V 1.908422 3.243956 138 V 1.935621 3.247707 139 V 1.958247 3.419424 140 V 1.976522 3.549612 141 V 1.978381 3.699314 142 V 1.981013 3.551758 143 V 2.000535 3.502406 144 V 2.019366 3.666500 145 V 2.041610 3.521289 146 V 2.088900 3.490911 147 V 2.120238 3.689762 148 V 2.140827 3.517963 149 V 2.160187 3.640529 150 V 2.230131 3.506003 151 V 2.254877 3.549653 152 V 2.262026 3.557636 153 V 2.279916 3.600192 154 V 2.291931 3.680240 155 V 2.309615 3.817477 156 V 2.318551 3.601923 157 V 2.371169 3.779161 158 V 2.401507 3.844964 159 V 2.434357 3.875076 160 V 2.448087 3.771401 161 V 2.451442 3.854187 162 V 2.484078 3.927508 163 V 2.522244 3.909223 164 V 2.545379 4.007372 165 V 2.598900 4.362535 166 V 2.627405 4.427866 167 V 2.645181 4.262202 168 V 2.675687 4.223224 169 V 2.692959 4.304453 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765916 4.303024 173 V 2.803899 4.577679 174 V 2.866864 4.485886 175 V 2.879953 4.651926 176 V 2.944564 4.768118 177 V 3.105760 4.916551 178 V 3.131189 4.838726 179 V 4.006221 10.862461 180 V 4.105777 10.794557 181 V 4.127667 10.147716 182 V 4.252022 10.394597 183 V 4.268090 10.250249 184 V 4.362069 10.479365 185 V 4.370178 10.258845 186 V 4.448584 10.340603 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874520 11.552622 Total kinetic energy from orbitals= 4.958567371012D+02 Exact polarizability: 121.186 0.000 96.577 6.401 0.001 86.090 Approx polarizability: 204.011 0.004 180.117 8.211 -0.002 127.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8186 -6.6205 -0.0007 -0.0003 0.0005 1.1305 Low frequencies --- 12.4713 98.5350 123.3716 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5936423 5.1133271 9.0022956 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 -- -528.8186 98.5302 123.3682 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1094 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 6 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 7 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 8 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 9 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 10 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 12 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 13 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 14 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 15 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 16 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 17 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 18 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 19 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 20 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 21 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 22 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 23 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.1435 173.0657 200.1040 Red. masses -- 4.5152 4.0356 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4417 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 5 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 6 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 7 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 8 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 9 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 10 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 11 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 12 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 13 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 14 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 15 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 16 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 17 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 18 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 19 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 20 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 21 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 22 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 23 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 7 8 9 A A A Frequencies -- 244.2583 278.3728 369.6638 Red. masses -- 6.9576 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 6 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 8 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 9 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 10 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 11 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 12 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 13 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 14 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 15 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 16 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 17 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 18 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 19 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 20 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 21 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 22 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 23 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8227 539.4783 592.9142 Red. masses -- 4.7176 4.0281 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5667 0.8389 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.06 0.16 2 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.11 0.03 0.01 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.10 0.04 -0.01 4 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 5 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 6 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 7 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 8 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 9 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 10 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 11 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 12 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 13 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 14 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 15 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 16 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 17 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 18 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 19 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 21 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 23 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 13 14 15 A A A Frequencies -- 595.6406 707.3965 745.7554 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5962 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 3 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 5 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 6 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 7 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 8 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 9 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 10 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 11 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 12 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 13 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 14 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 15 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 16 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 17 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 18 1 0.20 0.00 -0.14 -0.26 0.06 0.19 0.14 0.22 0.04 19 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 20 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 21 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 22 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8982 811.9929 834.9244 Red. masses -- 1.2028 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7271 0.0033 19.2687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 -0.04 0.03 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 3 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 4 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 -0.06 0.01 0.00 5 1 0.22 0.09 -0.21 0.15 0.00 -0.17 -0.14 -0.04 0.18 6 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 0.14 -0.04 -0.18 7 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 8 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 -0.36 -0.21 0.42 9 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.10 10 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 11 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 12 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.01 -0.05 13 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.02 0.15 14 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 15 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.02 0.05 16 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 17 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 18 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 19 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 20 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 21 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 22 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 23 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 840.1802 855.6482 875.8252 Red. masses -- 2.2467 1.4308 3.2615 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 2 6 -0.03 -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 0.01 0.01 -0.04 -0.04 0.02 0.03 5 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 6 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 7 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 8 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 9 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 10 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 11 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 12 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 13 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 14 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 15 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 16 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 17 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 18 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 19 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 21 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8032 948.6777 961.8719 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6122 48.4230 1.5856 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 2 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 3 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 5 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.19 6 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.25 0.10 0.20 7 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 8 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 9 1 0.05 0.11 -0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 10 1 -0.05 0.11 0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 11 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 12 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 13 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 14 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 15 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 16 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 17 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 18 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 19 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 20 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 21 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 23 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 962.4946 1007.0779 1012.0947 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9699 19.6792 7.3885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 3 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 5 1 0.51 0.13 -0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 6 1 -0.51 0.13 0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 7 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 8 1 -0.07 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 9 1 0.13 -0.11 0.01 -0.23 0.00 0.02 -0.49 0.00 0.34 10 1 -0.13 -0.11 -0.01 -0.23 0.00 0.02 0.49 0.00 -0.33 11 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 12 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 13 1 0.06 0.08 0.12 0.04 0.12 0.00 0.01 0.05 0.06 14 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 15 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 16 1 -0.06 0.07 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 17 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 18 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 19 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 20 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 21 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 22 8 0.00 -0.02 0.00 -0.05 0.17 -0.02 0.01 0.01 0.00 23 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1022.2364 1053.6335 1071.1436 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1915 5.9460 96.9404 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 -0.01 -0.03 0.00 2 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 0.03 0.00 -0.04 3 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 0.03 0.00 -0.04 4 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 -0.01 0.03 0.00 5 1 -0.03 0.07 0.21 0.00 0.01 0.08 0.05 -0.08 -0.01 6 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 0.05 0.08 -0.01 7 6 -0.01 0.02 0.00 0.03 0.01 0.03 0.04 0.11 0.03 8 1 0.01 0.13 -0.09 0.06 0.00 0.03 -0.29 0.50 -0.16 9 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 -0.14 0.03 0.08 10 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 -0.14 -0.03 0.08 11 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 0.01 -0.01 0.02 12 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 0.03 -0.10 0.06 13 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 0.12 -0.05 14 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 0.01 0.01 0.02 15 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 0.03 0.10 0.06 16 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 -0.12 -0.05 17 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 18 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 -0.29 -0.50 -0.16 19 6 0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 0.13 20 1 0.01 0.00 0.02 0.00 -0.05 0.00 0.09 0.00 0.11 21 1 0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 0.11 22 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.08 0.00 -0.06 23 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.3069 1111.4543 1158.1973 Red. masses -- 3.1550 1.7231 1.4831 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6397 0.6254 6.9888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 6 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 7 6 0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 0.01 8 1 0.58 0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 9 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 10 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 11 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 12 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 13 1 0.05 0.01 0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 14 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 15 1 -0.01 -0.05 0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 16 1 -0.05 0.01 -0.08 0.03 0.24 0.11 0.01 0.03 0.02 17 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 0.01 18 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 19 6 0.00 0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 20 1 0.00 -0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 21 1 0.00 -0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 22 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 23 8 0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5432 1184.7836 1206.1942 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0220 0.0018 208.2141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 2 6 0.02 0.00 0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 3 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 4 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.01 0.00 5 1 -0.17 0.38 -0.15 -0.16 0.36 -0.15 0.10 -0.23 0.09 6 1 -0.17 -0.38 -0.15 0.16 0.36 0.15 0.10 0.23 0.09 7 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 8 1 0.00 -0.03 0.05 0.00 0.00 0.01 0.31 -0.31 0.18 9 1 0.18 0.02 0.37 -0.29 -0.05 -0.46 -0.10 0.00 -0.18 10 1 0.18 -0.02 0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 11 6 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 12 1 -0.06 0.28 -0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 13 1 0.02 -0.03 0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 14 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 15 1 -0.06 -0.28 -0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 16 1 0.02 0.03 0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 17 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 18 1 0.00 0.03 0.05 0.00 0.00 -0.01 0.31 0.31 0.18 19 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 20 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 21 1 0.04 0.00 0.06 0.00 0.02 0.00 0.09 0.00 0.09 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 23 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 37 38 39 A A A Frequencies -- 1208.1338 1236.3045 1298.8964 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.3002 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 6 1 0.00 0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 7 6 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 8 1 -0.02 0.03 -0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 9 1 -0.01 0.00 -0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 10 1 0.01 0.00 0.01 0.10 0.02 0.03 0.01 -0.01 0.04 11 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 12 1 0.00 0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 13 1 0.00 -0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 14 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 15 1 0.00 0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 16 1 0.00 -0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 17 6 0.00 0.00 0.01 0.01 0.01 0.03 0.01 0.01 0.01 18 1 0.02 0.03 0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 19 6 0.00 0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 20 1 0.00 0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 21 1 0.00 -0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 8 0.02 -0.01 -0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 23 8 -0.02 -0.01 0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2838 1318.7115 1371.3559 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 2 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 7 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 10 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 11 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 12 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 13 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 14 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 15 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 16 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 17 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 18 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 22 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4385 1453.8208 1464.5506 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0470 4.2217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 3 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 5 1 0.20 -0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 6 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 8 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 9 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 10 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 11 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 12 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 13 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 14 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 15 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 16 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 17 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 18 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 19 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 20 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 21 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 23 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.8110 1521.1475 1540.2829 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0265 1.3330 6.2107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 2 6 0.09 0.00 0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 0.02 0.02 0.02 4 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 5 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 6 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 0.03 0.05 0.02 7 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 8 1 0.11 -0.04 0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 9 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 10 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 11 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 12 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 13 1 -0.06 0.05 -0.10 0.36 0.25 0.21 0.35 0.26 0.18 14 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 15 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 16 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 17 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 18 1 0.11 0.04 0.06 0.01 0.01 0.00 0.06 0.03 0.05 19 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 21 1 0.00 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1559.5852 1583.0464 1601.7116 Red. masses -- 2.9908 1.0960 3.6474 Frc consts -- 4.2860 1.6183 5.5132 IR Inten -- 8.0769 7.1226 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 3 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 6 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 7 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 9 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 10 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 11 6 0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 12 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 13 1 -0.28 -0.09 -0.22 0.04 0.03 0.03 -0.11 -0.07 -0.09 14 6 0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 0.03 15 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 16 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 0.11 -0.06 0.09 17 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 19 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 20 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 21 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4178 3020.9038 3036.3406 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8096 IR Inten -- 20.5769 106.6125 72.4744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 11 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 12 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 13 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 14 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 15 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 16 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 21 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2229 3069.1135 3087.3811 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5423 7.6583 35.9169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 12 1 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 13 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 14 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 15 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 16 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 21 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4893 3159.2507 3171.8838 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9197 5.7973 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 5 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 6 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 10 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 16 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8078 3290.9070 3307.6455 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7684 0.0857 1.5879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 9 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 18 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.861921782.016411902.34454 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00003 Z -0.01599 -0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.1 (Joules/Mol) 121.69936 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.50 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.09 1260.12 1330.58 1364.93 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.39 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.41 4415.76 4442.05 4537.16 4545.45 4563.63 4583.66 4734.88 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429038D-73 -73.367505 -168.934922 Total V=0 0.689666D+16 15.838639 36.469813 Vib (Bot) 0.908417D-87 -87.041715 -200.420955 Vib (Bot) 1 0.208348D+01 0.318789 0.734039 Vib (Bot) 2 0.165518D+01 0.218844 0.503907 Vib (Bot) 3 0.150653D+01 0.177977 0.409808 Vib (Bot) 4 0.116327D+01 0.065682 0.151238 Vib (Bot) 5 0.996419D+00 -0.001558 -0.003587 Vib (Bot) 6 0.801191D+00 -0.096264 -0.221656 Vib (Bot) 7 0.691255D+00 -0.160362 -0.369247 Vib (Bot) 8 0.492612D+00 -0.307495 -0.708033 Vib (Bot) 9 0.321389D+00 -0.492969 -1.135103 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371705 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146025D+03 2.164428 4.983780 Vib (V=0) 1 0.264263D+01 0.422037 0.971776 Vib (V=0) 2 0.222905D+01 0.348119 0.801575 Vib (V=0) 3 0.208733D+01 0.319592 0.735888 Vib (V=0) 4 0.176618D+01 0.247034 0.568818 Vib (V=0) 5 0.161483D+01 0.208127 0.479231 Vib (V=0) 6 0.144441D+01 0.159690 0.367700 Vib (V=0) 7 0.135313D+01 0.131340 0.302421 Vib (V=0) 8 0.120190D+01 0.079869 0.183905 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640665D+06 5.806631 13.370262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004272 0.000000532 -0.000001951 2 6 0.000005040 -0.000000496 0.000001034 3 6 -0.000003274 -0.000004133 -0.000001660 4 6 0.000004171 0.000001927 0.000005308 5 1 0.000000539 0.000000328 -0.000000256 6 1 0.000000768 -0.000000058 -0.000000704 7 6 -0.000009133 -0.000002998 0.000000989 8 1 -0.000000533 -0.000000753 -0.000000789 9 1 0.000001478 -0.000000337 -0.000001631 10 1 -0.000001551 -0.000000183 -0.000001279 11 6 0.000000363 0.000001235 -0.000001486 12 1 0.000000163 0.000000836 0.000002796 13 1 -0.000001463 0.000000527 -0.000000330 14 6 -0.000000520 0.000000004 0.000004106 15 1 -0.000000921 -0.000000993 -0.000002359 16 1 0.000001524 -0.000000293 0.000001356 17 6 0.000002738 0.000001441 -0.000002351 18 1 -0.000001440 -0.000000774 0.000000974 19 6 0.000003221 0.000001534 0.000000263 20 1 0.000000415 0.000000566 -0.000001571 21 1 -0.000000351 0.000000616 -0.000000185 22 8 0.000002104 -0.000002459 -0.000002359 23 8 0.000000931 0.000003928 0.000002084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009133 RMS 0.000002251 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004969 RMS 0.000000921 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 --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R4 R10 D58 D60 D63 1 -0.56541 -0.56534 0.16959 -0.16958 -0.14496 D86 D56 D54 R13 D3 1 0.14494 0.11839 -0.11836 0.11436 0.11054 Angle between quadratic step and forces= 74.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009569 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R9 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R10 4.37608 0.00000 0.00000 -0.00018 -0.00018 4.37590 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R15 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R18 4.44073 0.00000 0.00000 0.00043 0.00043 4.44116 R19 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R20 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R21 4.44122 0.00000 0.00000 -0.00006 -0.00006 4.44116 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R24 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R25 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R26 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R27 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 A1 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A5 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A6 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A7 1.73920 0.00000 0.00000 0.00003 0.00003 1.73924 A8 1.63586 0.00000 0.00000 -0.00007 -0.00007 1.63579 A9 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A10 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A11 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A12 1.72733 0.00000 0.00000 0.00000 0.00000 1.72733 A13 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A14 1.73932 0.00000 0.00000 -0.00009 -0.00009 1.73924 A15 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A16 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A20 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A21 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A22 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A25 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A26 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A27 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A28 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A29 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A30 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A31 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A32 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A33 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A34 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A35 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A36 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A37 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A38 2.15556 0.00000 0.00000 0.00011 0.00011 2.15568 A39 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A40 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A41 1.86557 0.00000 0.00000 0.00001 0.00001 1.86557 A42 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A43 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A44 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A46 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A47 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A51 1.05557 0.00000 0.00000 -0.00004 -0.00004 1.05553 A52 1.82387 0.00000 0.00000 0.00012 0.00012 1.82398 A53 1.82403 0.00000 0.00000 -0.00005 -0.00005 1.82398 A54 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A55 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D2 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D3 0.60098 0.00000 0.00000 -0.00005 -0.00005 0.60093 D4 1.75991 0.00000 0.00000 0.00001 0.00001 1.75993 D5 -0.09755 0.00000 0.00000 0.00001 0.00001 -0.09754 D6 -2.78341 0.00000 0.00000 -0.00009 -0.00009 -2.78350 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.90010 0.00000 0.00000 -0.00007 -0.00007 2.90002 D9 -2.90004 0.00000 0.00000 0.00002 0.00002 -2.90002 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25621 D12 0.98654 0.00000 0.00000 -0.00002 -0.00002 0.98652 D13 3.02082 0.00000 0.00000 -0.00001 -0.00001 3.02080 D14 0.87107 0.00000 0.00000 -0.00005 -0.00005 0.87103 D15 3.11381 0.00000 0.00000 -0.00005 -0.00005 3.11376 D16 -1.13510 0.00000 0.00000 -0.00004 -0.00004 -1.13514 D17 2.90775 0.00000 0.00000 -0.00004 -0.00004 2.90771 D18 -1.13270 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D19 0.90158 0.00000 0.00000 -0.00003 -0.00003 0.90154 D20 -0.56943 0.00000 0.00000 0.00022 0.00022 -0.56921 D21 -2.75028 0.00000 0.00000 0.00024 0.00024 -2.75004 D22 1.53573 0.00000 0.00000 0.00024 0.00024 1.53597 D23 1.22206 0.00000 0.00000 0.00012 0.00012 1.22219 D24 -0.95878 0.00000 0.00000 0.00014 0.00014 -0.95864 D25 -2.95596 0.00000 0.00000 0.00015 0.00015 -2.95582 D26 3.01188 0.00000 0.00000 0.00013 0.00013 3.01200 D27 0.83103 0.00000 0.00000 0.00014 0.00014 0.83118 D28 -1.16615 0.00000 0.00000 0.00015 0.00015 -1.16600 D29 2.99630 0.00000 0.00000 -0.00001 -0.00001 2.99629 D30 0.09749 0.00000 0.00000 0.00005 0.00005 0.09753 D31 -0.60087 0.00000 0.00000 -0.00005 -0.00005 -0.60092 D32 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D33 1.13874 0.00000 0.00000 0.00009 0.00009 1.13883 D34 -1.76007 0.00000 0.00000 0.00014 0.00014 -1.75993 D35 2.74979 0.00000 0.00000 0.00024 0.00024 2.75003 D36 -1.53622 0.00000 0.00000 0.00025 0.00025 -1.53598 D37 0.56899 0.00000 0.00000 0.00022 0.00022 0.56920 D38 -0.83138 0.00000 0.00000 0.00020 0.00020 -0.83118 D39 1.16580 0.00000 0.00000 0.00020 0.00020 1.16600 D40 -3.01218 0.00000 0.00000 0.00017 0.00017 -3.01200 D41 0.95847 0.00000 0.00000 0.00017 0.00017 0.95864 D42 2.95564 0.00000 0.00000 0.00017 0.00017 2.95581 D43 -1.22233 0.00000 0.00000 0.00014 0.00014 -1.22219 D44 -0.98647 0.00000 0.00000 -0.00005 -0.00005 -0.98652 D45 1.25628 0.00000 0.00000 -0.00007 -0.00007 1.25622 D46 -3.02073 0.00000 0.00000 -0.00007 -0.00007 -3.02080 D47 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D48 -0.87098 0.00000 0.00000 -0.00005 -0.00005 -0.87102 D49 1.13520 0.00000 0.00000 -0.00006 -0.00006 1.13514 D50 1.13280 0.00000 0.00000 -0.00005 -0.00005 1.13274 D51 -2.90764 0.00000 0.00000 -0.00007 -0.00007 -2.90771 D52 -0.90146 0.00000 0.00000 -0.00008 -0.00008 -0.90154 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D55 2.00971 0.00000 0.00000 0.00004 0.00004 2.00976 D56 1.76585 0.00000 0.00000 -0.00006 -0.00006 1.76579 D57 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D58 -2.50761 0.00000 0.00000 -0.00004 -0.00004 -2.50764 D59 -2.00972 0.00000 0.00000 -0.00003 -0.00003 -2.00976 D60 2.50767 0.00000 0.00000 -0.00002 -0.00002 2.50765 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -1.91003 0.00000 0.00000 0.00002 0.00002 -1.91001 D63 2.69574 0.00000 0.00000 0.00006 0.00006 2.69579 D64 0.09890 0.00000 0.00000 0.00003 0.00003 0.09893 D65 -1.77152 0.00000 0.00000 0.00028 0.00028 -1.77124 D66 2.49192 0.00000 0.00000 0.00031 0.00031 2.49223 D67 0.42000 0.00000 0.00000 0.00032 0.00032 0.42031 D68 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D69 2.16032 0.00000 0.00000 -0.00032 -0.00032 2.16000 D70 -2.08886 0.00000 0.00000 -0.00032 -0.00032 -2.08918 D71 -2.15966 0.00000 0.00000 -0.00033 -0.00033 -2.15999 D72 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D73 2.03439 0.00000 0.00000 -0.00037 -0.00037 2.03402 D74 2.08952 0.00000 0.00000 -0.00033 -0.00033 2.08919 D75 -2.03363 0.00000 0.00000 -0.00038 -0.00038 -2.03401 D76 0.00038 0.00000 0.00000 -0.00037 -0.00037 0.00000 D77 -0.45425 0.00000 0.00000 -0.00018 -0.00018 -0.45443 D78 1.26807 0.00000 0.00000 -0.00030 -0.00030 1.26777 D79 1.77111 0.00000 0.00000 0.00013 0.00013 1.77124 D80 -0.42049 0.00000 0.00000 0.00017 0.00017 -0.42032 D81 -2.49239 0.00000 0.00000 0.00016 0.00016 -2.49224 D82 0.45445 0.00000 0.00000 -0.00002 -0.00002 0.45443 D83 -1.26759 0.00000 0.00000 -0.00018 -0.00018 -1.26777 D84 1.90999 0.00000 0.00000 0.00002 0.00002 1.91001 D85 -0.09891 0.00000 0.00000 -0.00001 -0.00001 -0.09892 D86 -2.69580 0.00000 0.00000 0.00000 0.00000 -2.69580 D87 2.59450 0.00000 0.00000 0.00002 0.00002 2.59452 D88 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59452 D89 -1.57648 0.00000 0.00000 0.00002 0.00002 -1.57646 D90 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D91 0.48230 0.00000 0.00000 0.00002 0.00002 0.48232 D92 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D93 1.92724 0.00000 0.00000 -0.00004 -0.00004 1.92720 D94 -2.24088 0.00000 0.00000 -0.00004 -0.00004 -2.24092 D95 -0.15836 0.00000 0.00000 -0.00003 -0.00003 -0.15839 D96 -1.92723 0.00000 0.00000 0.00003 0.00003 -1.92720 D97 2.24089 0.00000 0.00000 0.00003 0.00003 2.24092 D98 0.15836 0.00000 0.00000 0.00003 0.00003 0.15839 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-2.672488D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3155 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,17) 2.3157 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,17) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,22) 1.3929 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0955 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(11,14) 1.5582 -DE/DX = 0.0 ! ! R18 R(12,20) 2.3499 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0955 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0989 -DE/DX = 0.0 ! ! R21 R(15,20) 2.3502 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0987 -DE/DX = 0.0 ! ! R25 R(19,21) 1.098 -DE/DX = 0.0 ! ! R26 R(19,22) 1.4244 -DE/DX = 0.0 ! ! R27 R(19,23) 1.4244 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4535 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2863 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9722 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.2229 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.2485 -DE/DX = 0.0 ! ! A7 A(7,2,10) 99.649 -DE/DX = 0.0 ! ! A8 A(7,2,14) 93.7277 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.5325 -DE/DX = 0.0 ! ! A10 A(4,3,9) 119.2216 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.2529 -DE/DX = 0.0 ! ! A12 A(4,3,17) 98.9688 -DE/DX = 0.0 ! ! A13 A(9,3,11) 115.5329 -DE/DX = 0.0 ! ! A14 A(9,3,17) 99.6559 -DE/DX = 0.0 ! ! A15 A(11,3,17) 93.7163 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4544 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7792 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2855 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4756 -DE/DX = 0.0 ! ! A20 A(2,7,17) 106.8175 -DE/DX = 0.0 ! ! A21 A(2,7,22) 106.886 -DE/DX = 0.0 ! ! A22 A(8,7,17) 127.1113 -DE/DX = 0.0 ! ! A23 A(8,7,22) 114.2774 -DE/DX = 0.0 ! ! A24 A(17,7,22) 108.993 -DE/DX = 0.0 ! ! A25 A(3,11,12) 109.4899 -DE/DX = 0.0 ! ! A26 A(3,11,13) 107.6879 -DE/DX = 0.0 ! ! A27 A(3,11,14) 112.7299 -DE/DX = 0.0 ! ! A28 A(12,11,13) 105.6688 -DE/DX = 0.0 ! ! A29 A(12,11,14) 111.6655 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.2795 -DE/DX = 0.0 ! ! A31 A(11,12,20) 123.5195 -DE/DX = 0.0 ! ! A32 A(2,14,11) 112.7312 -DE/DX = 0.0 ! ! A33 A(2,14,15) 109.4941 -DE/DX = 0.0 ! ! A34 A(2,14,16) 107.6832 -DE/DX = 0.0 ! ! A35 A(11,14,15) 111.6644 -DE/DX = 0.0 ! ! A36 A(11,14,16) 109.2788 -DE/DX = 0.0 ! ! A37 A(15,14,16) 105.6695 -DE/DX = 0.0 ! ! A38 A(14,15,20) 123.5047 -DE/DX = 0.0 ! ! A39 A(3,17,7) 106.8151 -DE/DX = 0.0 ! ! A40 A(3,17,18) 88.4733 -DE/DX = 0.0 ! ! A41 A(3,17,23) 106.889 -DE/DX = 0.0 ! ! A42 A(7,17,18) 127.1134 -DE/DX = 0.0 ! ! A43 A(7,17,23) 108.9919 -DE/DX = 0.0 ! ! A44 A(18,17,23) 114.2779 -DE/DX = 0.0 ! ! A45 A(20,19,21) 110.0604 -DE/DX = 0.0 ! ! A46 A(20,19,22) 109.8869 -DE/DX = 0.0 ! ! A47 A(20,19,23) 109.887 -DE/DX = 0.0 ! ! A48 A(21,19,22) 109.7874 -DE/DX = 0.0 ! ! A49 A(21,19,23) 109.7872 -DE/DX = 0.0 ! ! A50 A(22,19,23) 107.3904 -DE/DX = 0.0 ! ! A51 A(12,20,15) 60.4797 -DE/DX = 0.0 ! ! A52 A(12,20,19) 104.4998 -DE/DX = 0.0 ! ! A53 A(15,20,19) 104.5093 -DE/DX = 0.0 ! ! A54 A(7,22,19) 106.882 -DE/DX = 0.0 ! ! A55 A(17,23,19) 106.8825 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2533 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.6781 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 34.4337 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8355 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -5.5893 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -159.4775 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0012 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1633 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1601 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0021 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9746 -DE/DX = 0.0 ! ! D12 D(1,2,7,17) 56.5246 -DE/DX = 0.0 ! ! D13 D(1,2,7,22) 173.08 -DE/DX = 0.0 ! ! D14 D(10,2,7,8) 49.9088 -DE/DX = 0.0 ! ! D15 D(10,2,7,17) 178.4079 -DE/DX = 0.0 ! ! D16 D(10,2,7,22) -65.0366 -DE/DX = 0.0 ! ! D17 D(14,2,7,8) 166.602 -DE/DX = 0.0 ! ! D18 D(14,2,7,17) -64.8989 -DE/DX = 0.0 ! ! D19 D(14,2,7,22) 51.6565 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -32.6259 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -157.5792 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 87.9907 -DE/DX = 0.0 ! ! D23 D(7,2,14,11) 70.0192 -DE/DX = 0.0 ! ! D24 D(7,2,14,15) -54.9341 -DE/DX = 0.0 ! ! D25 D(7,2,14,16) -169.3642 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.5678 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.6146 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.8156 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 171.6755 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) 5.5857 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -34.4275 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 159.4827 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 65.245 -DE/DX = 0.0 ! ! D34 D(17,3,4,6) -100.8448 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) 157.5511 -DE/DX = 0.0 ! ! D36 D(4,3,11,13) -88.0192 -DE/DX = 0.0 ! ! D37 D(4,3,11,14) 32.6007 -DE/DX = 0.0 ! ! D38 D(9,3,11,12) -47.6345 -DE/DX = 0.0 ! ! D39 D(9,3,11,13) 66.7952 -DE/DX = 0.0 ! ! D40 D(9,3,11,14) -172.585 -DE/DX = 0.0 ! ! D41 D(17,3,11,12) 54.9162 -DE/DX = 0.0 ! ! D42 D(17,3,11,13) 169.3459 -DE/DX = 0.0 ! ! D43 D(17,3,11,14) -70.0343 -DE/DX = 0.0 ! ! D44 D(4,3,17,7) -56.5205 -DE/DX = 0.0 ! ! D45 D(4,3,17,18) 71.9796 -DE/DX = 0.0 ! ! D46 D(4,3,17,23) -173.0749 -DE/DX = 0.0 ! ! D47 D(9,3,17,7) -178.4034 -DE/DX = 0.0 ! ! D48 D(9,3,17,18) -49.9034 -DE/DX = 0.0 ! ! D49 D(9,3,17,23) 65.0421 -DE/DX = 0.0 ! ! D50 D(11,3,17,7) 64.9044 -DE/DX = 0.0 ! ! D51 D(11,3,17,18) -166.5955 -DE/DX = 0.0 ! ! D52 D(11,3,17,23) -51.65 -DE/DX = 0.0 ! ! D53 D(2,7,17,3) -0.0012 -DE/DX = 0.0 ! ! D54 D(2,7,17,18) -101.1738 -DE/DX = 0.0 ! ! D55 D(2,7,17,23) 115.148 -DE/DX = 0.0 ! ! D56 D(8,7,17,3) 101.1755 -DE/DX = 0.0 ! ! D57 D(8,7,17,18) 0.0029 -DE/DX = 0.0 ! ! D58 D(8,7,17,23) -143.6753 -DE/DX = 0.0 ! ! D59 D(22,7,17,3) -115.1487 -DE/DX = 0.0 ! ! D60 D(22,7,17,18) 143.6786 -DE/DX = 0.0 ! ! D61 D(22,7,17,23) 0.0005 -DE/DX = 0.0 ! ! D62 D(2,7,22,19) -109.4367 -DE/DX = 0.0 ! ! D63 D(8,7,22,19) 154.4544 -DE/DX = 0.0 ! ! D64 D(17,7,22,19) 5.6666 -DE/DX = 0.0 ! ! D65 D(3,11,12,20) -101.5009 -DE/DX = 0.0 ! ! D66 D(13,11,12,20) 142.7765 -DE/DX = 0.0 ! ! D67 D(14,11,12,20) 24.0639 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.0161 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 123.7772 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -119.6826 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -123.7393 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0219 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 116.562 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 119.7204 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -116.5185 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0217 -DE/DX = 0.0 ! ! D77 D(11,12,20,15) -26.0266 -DE/DX = 0.0 ! ! D78 D(11,12,20,19) 72.6553 -DE/DX = 0.0 ! ! D79 D(2,14,15,20) 101.4769 -DE/DX = 0.0 ! ! D80 D(11,14,15,20) -24.092 -DE/DX = 0.0 ! ! D81 D(16,14,15,20) -142.8036 -DE/DX = 0.0 ! ! D82 D(14,15,20,12) 26.0383 -DE/DX = 0.0 ! ! D83 D(14,15,20,19) -72.6275 -DE/DX = 0.0 ! ! D84 D(3,17,23,19) 109.4342 -DE/DX = 0.0 ! ! D85 D(7,17,23,19) -5.6673 -DE/DX = 0.0 ! ! D86 D(18,17,23,19) -154.4579 -DE/DX = 0.0 ! ! D87 D(21,19,20,12) 148.654 -DE/DX = 0.0 ! ! D88 D(21,19,20,15) -148.6545 -DE/DX = 0.0 ! ! D89 D(22,19,20,12) -90.3256 -DE/DX = 0.0 ! ! D90 D(22,19,20,15) -27.6341 -DE/DX = 0.0 ! ! D91 D(23,19,20,12) 27.6338 -DE/DX = 0.0 ! ! D92 D(23,19,20,15) 90.3253 -DE/DX = 0.0 ! ! D93 D(20,19,22,7) 110.4227 -DE/DX = 0.0 ! ! D94 D(21,19,22,7) -128.3929 -DE/DX = 0.0 ! ! D95 D(23,19,22,7) -9.0732 -DE/DX = 0.0 ! ! D96 D(20,19,23,17) -110.4222 -DE/DX = 0.0 ! ! D97 D(21,19,23,17) 128.3934 -DE/DX = 0.0 ! ! D98 D(22,19,23,17) 9.0735 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d)|C9H12O2|FD915|08-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-2.1185399,-0.7028955357,-0.6575 891826|C,-1.1763611771,-1.364304053,0.1153915725|C,-1.1758173886,1.364 7513508,0.1174339543|C,-2.118265393,0.7048586369,-0.6565241847|H,-2.68 42209969,-1.2427245524,-1.4145468451|H,-2.6837624098,1.2460540884,-1.4 126423314|C,0.7396422044,-0.6941099809,-0.9987664164|H,0.459561637,-1. 3434328438,-1.8114439704|H,-1.0733419512,2.4449709105,0.0241632917|H,- 1.0743035937,-2.4444252986,0.020547358|C,-0.7290464883,0.7782433363,1. 4410621606|H,0.2540782351,1.1821865425,1.7066106772|H,-1.4181580217,1. 1407546915,2.2164726347|C,-0.7295712565,-0.7799338166,1.4399619333|H,0 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00208|||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 44 minutes 26.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 12:00:58 2018.